Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=78310
bylaska@archive.emsl.pnl.gov:chemdb2/43/41/nwchemarrows-2023-9-4-8-43-179033.out-965251-2023-9-4-9:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-9-4-8-43-179033.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 179033 ########################
#
# NWChemJobId: 64f5f52399c6322bb123b337
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Sep 4 08:17:37 2023
# - adding tag osmiles:[Ir]:osmiles to input deck.
#
# - pubchem_synonyms = ['7439-88-5', 'Ir', 'Iridium', 'Iridium black', 'Iridium wire', 'Iridium metallicum', 'Iridium, elemental', 'Iridium, ion(Ir4 )', 'HSDB 7067', 'EINECS 231-095-9', 'MFCD00011062', 'UNII-44448S9773', 'iridium atom', 'Ir4', 'IRIDIUM,
#
# - queue_number = 179033
# - mformula = Ir1
# - name = [Ir]
# - smiles = [Ir]
# - csmiles = [Ir]
# - InChI = InChI=1S/Ir
# - InChIKey = GKOZUEZYRPOHIO-UHFFFAOYSA-N
# - pubchem_cid = 23924
# - pubchem_smiles = [Ir]
# - pubchem_iupac = iridium
# - pubchem_synonym0 = 7439-88-5
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
# Ir
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2"
#machinejob:Shirky
#vtag= osmiles:[Ir]:osmiles
echo
start dft-pbe-179033
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Ir -0.000000 0.000000 -0.000000
end
basis "ao basis" cartesian print
Ir library Def2-TZVP
end
ecp
Ir library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 2
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe-179033.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
39
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-179033.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
40
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-179033.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
38
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-179033.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
39
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 179033 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow14
program = /home/bylaska/bin/nwchem
date = Mon Sep 4 08:43:04 2023
compiled = Fri_Dec_16_23:30:14_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cd
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-9-4-8-43-179033.nw
prefix = dft-pbe-179033.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179033.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: ovcb theory=dft xc=pbe formula=Ir1 charge=0 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 Ir 77.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ir 192.963300
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Ir 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
Ir (Iridium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.00000000E+01 0.307979
1 S 2.70000000E+01 -0.467264
1 S 1.39619739E+01 0.471610
2 S 5.39569778E+00 1.000000
3 S 1.21491287E+00 1.000000
4 S 5.58857438E-01 1.000000
5 S 1.40979743E-01 1.000000
6 S 5.00219250E-02 1.000000
7 P 1.59026641E+01 -0.162907
7 P 1.44158307E+01 0.234832
7 P 5.75976090E+00 -0.303053
7 P 1.50089131E+00 0.555130
8 P 7.23480360E-01 1.000000
9 P 3.27859803E-01 1.000000
10 P 5.60000000E-02 1.000000
11 D 8.63216925E+00 0.075000
11 D 6.58981923E+00 -0.173270
11 D 1.58083797E+00 0.550652
11 D 7.18278349E-01 0.852736
12 D 3.05718520E-01 1.000000
13 D 1.18270719E-01 1.000000
14 F 6.10080000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 40 6s4p3d1f
library name resolved from: .nwchemrc
library file name is:
ECP "ecp basis" -> "" (cartesian)
-----
Ir (Iridium) Replaces 60 electrons
-------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 3.034072 21.531031
2 U-s Both 2.00 13.652203 732.269200
2 U-s Both 2.00 6.826101 26.484721
2 U-s Both 2.00 3.034072 -21.531031
3 U-p Both 2.00 10.279868 299.489474
3 U-p Both 2.00 5.139934 26.466234
3 U-p Both 2.00 3.034072 -21.531031
4 U-d Both 2.00 7.349859 124.457595
4 U-d Both 2.00 3.674929 14.035995
4 U-d Both 2.00 3.034072 -21.531031
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ir 77.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ir 192.963300
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 0
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: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ir 1.35 123 7.0 590
Grid pruning is: on
Number of quadrature shells: 123
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: -115.62182963
Non-variational initial energy
------------------------------
Total energy = -102.809468
1-e energy = -179.590730
2-e energy = 76.781263
HOMO = -0.311384
LUMO = -0.297299
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179033.movecs
Time after variat. SCF: 0.9
Time prior to 1st pass: 0.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244734
Stack Space remaining (MW): 62.26 62258748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -104.1280018036 -1.04D+02 3.35D-02 1.61D-01 2.4
3.79D-02 1.40D-01
d= 0,ls=0.5,diis 2 -103.4875538069 6.40D-01 7.29D-03 1.60D+00 3.7
6.91D-03 1.29D+00
d= 0,ls=0.5,diis 3 -103.8477851478 -3.60D-01 8.22D-03 6.72D-01 4.3
7.51D-03 5.28D-01
d= 0,ls=0.5,diis 4 -104.0586720470 -2.11D-01 6.37D-03 1.75D-01 4.8
5.86D-03 1.38D-01
d= 0,ls=0.5,diis 5 -104.1286713743 -7.00D-02 3.96D-03 3.08D-02 5.4
3.72D-03 2.46D-02
Resetting Diis
d= 0,ls=0.5,diis 6 -104.1444677885 -1.58D-02 2.03D-03 4.90D-03 5.9
1.97D-03 4.14D-03
d= 0,ls=0.5,diis 7 -104.1476734071 -3.21D-03 1.73D-03 1.32D-03 6.5
1.76D-03 1.28D-03
d= 0,ls=0.5,diis 8 -104.1491676463 -1.49D-03 8.23D-04 5.38D-04 7.0
1.01D-03 7.01D-04
d= 0,ls=0.5,diis 9 -104.1503277322 -1.16D-03 4.94D-04 2.28D-04 7.5
9.13D-04 5.74D-04
d= 0,ls=0.5,diis 10 -104.1520173334 -1.69D-03 3.59D-04 2.91D-04 8.1
1.05D-03 8.61D-04
d= 0,ls=0.5,diis 11 -104.1542509629 -2.23D-03 3.30D-04 6.43D-04 8.6
1.31D-03 1.32D-03
d= 0,ls=0.5,diis 12 -104.1575852251 -3.33D-03 3.93D-04 1.07D-03 9.2
1.63D-03 1.96D-03
d= 0,ls=0.5,diis 13 -104.1624485585 -4.86D-03 4.25D-04 2.05D-03 9.7
1.96D-03 2.86D-03
d= 0,ls=0.5,diis 14 -104.1692404041 -6.79D-03 4.91D-04 3.23D-03 10.2
2.24D-03 3.89D-03
d= 0,ls=0.5,diis 15 -104.1780055412 -8.77D-03 5.47D-04 4.14D-03 10.7
2.46D-03 4.74D-03
d= 0,ls=0.5,diis 16 -104.1881856381 -1.02D-02 5.88D-04 5.30D-03 11.3
2.59D-03 5.44D-03
d= 0,ls=0.5,diis 17 -104.1988272641 -1.06D-02 6.66D-04 7.26D-03 11.8
2.57D-03 6.15D-03
d= 0,ls=0.5,diis 18 -104.2090497352 -1.02D-02 7.20D-04 8.47D-03 12.4
2.41D-03 6.41D-03
d= 0,ls=0.5,diis 19 -104.2178645864 -8.81D-03 7.56D-04 9.08D-03 12.9
2.23D-03 6.32D-03
d= 0,ls=0.5,diis 20 -104.2244872983 -6.62D-03 7.89D-04 1.16D-02 13.5
2.02D-03 7.22D-03
d= 0,ls=0.5,diis 21 -104.2295125520 -5.03D-03 8.37D-04 1.24D-02 14.0
1.77D-03 7.84D-03
d= 0,ls=0.5,diis 22 -104.2324136215 -2.90D-03 8.59D-04 1.48D-02 14.6
1.46D-03 9.22D-03
d= 0,ls=0.5,diis 23 -104.2345881350 -2.17D-03 9.11D-04 1.38D-02 15.1
1.23D-03 8.69D-03
d= 0,ls=0.5,diis 24 -104.2349496144 -3.61D-04 1.80D-03 1.55D-02 15.6
1.24D-03 1.00D-02
d= 0,ls=0.5,diis 25 -104.2302736813 4.68D-03 2.01D-03 3.04D-02 16.1
1.45D-03 1.96D-02
d= 0,ls=0.5,diis 26 -104.2369548226 -6.68D-03 1.17D-03 6.49D-03 16.7
8.74D-04 4.32D-03
d= 0,ls=0.5,diis 27 -104.2388573850 -1.90D-03 1.08D-03 1.71D-03 17.2
6.39D-04 9.10D-04
d= 0,ls=0.5,diis 28 -104.2398531788 -9.96D-04 5.51D-04 2.94D-04 17.8
3.06D-04 6.10D-05
d= 0,ls=0.5,diis 29 -104.2401921624 -3.39D-04 4.44D-04 2.14D-04 18.3
2.23D-04 4.56D-05
d= 0,ls=0.5,diis 30 -104.2404964143 -3.04D-04 3.81D-04 1.56D-04 18.8
1.81D-04 3.19D-05
d= 0,ls=0.5,diis 31 -104.2407678694 -2.71D-04 3.82D-04 1.35D-04 19.3
2.69D-04 3.64D-05
d= 0,ls=0.5,diis 32 -104.2410290132 -2.61D-04 2.94D-04 1.38D-04 19.9
1.60D-04 1.35D-04
d= 0,ls=0.5,diis 33 -104.2412488255 -2.20D-04 3.36D-04 1.30D-04 20.3
2.52D-04 6.72D-05
d= 0,ls=0.5,diis 34 -104.2414617922 -2.13D-04 3.71D-04 1.41D-04 20.9
2.74D-04 1.71D-04
d= 0,ls=0.5,diis 35 -104.2416852213 -2.23D-04 3.54D-04 1.59D-04 21.4
2.56D-04 2.62D-04
d= 0,ls=0.5,diis 36 -104.2418940304 -2.09D-04 3.41D-04 1.77D-04 22.0
2.37D-04 3.14D-04
d= 0,ls=0.5,diis 37 -104.2420972931 -2.03D-04 3.24D-04 1.74D-04 22.5
2.05D-04 3.22D-04
d= 0,ls=0.5,diis 38 -104.2422955614 -1.98D-04 3.47D-04 1.52D-04 23.1
2.79D-04 2.76D-04
d= 0,ls=0.5,diis 39 -104.2424328310 -1.37D-04 3.22D-04 2.05D-04 23.6
1.80D-04 4.77D-04
d= 0,ls=0.5,diis 40 -104.2426282216 -1.95D-04 3.17D-04 1.62D-04 24.2
1.65D-04 3.13D-04
d= 0,ls=0.5,diis 41 -104.2427849185 -1.57D-04 2.92D-04 1.54D-04 24.7
1.46D-04 2.86D-04
d= 0,ls=0.5,diis 42 -104.2429449325 -1.60D-04 2.66D-04 1.14D-04 25.3
1.25D-04 1.92D-04
d= 0,ls=0.5,diis 43 -104.2430827148 -1.38D-04 2.79D-04 8.31D-05 25.8
1.74D-04 1.27D-04
d= 0,ls=0.5,diis 44 -104.2431744381 -9.17D-05 2.57D-04 1.07D-04 26.4
1.33D-04 2.19D-04
d= 0,ls=0.5,diis 45 -104.2432817135 -1.07D-04 2.46D-04 9.34D-05 26.9
1.08D-04 1.87D-04
d= 0,ls=0.5,diis 46 -104.2433813686 -9.97D-05 2.41D-04 7.79D-05 27.4
1.55D-04 1.52D-04
d= 0,ls=0.5,diis 47 -104.2434522842 -7.09D-05 2.44D-04 9.66D-05 28.0
1.55D-04 1.94D-04
d= 0,ls=0.5,diis 48 -104.2435135513 -6.13D-05 2.39D-04 1.22D-04 28.5
1.27D-04 2.38D-04
d= 0,ls=0.5,diis 49 -104.2435829872 -6.94D-05 2.22D-04 1.15D-04 29.1
9.89D-05 2.39D-04
d= 0,ls=0.5,diis 50 -104.2436545928 -7.16D-05 2.16D-04 9.89D-05 29.6
9.41D-05 2.04D-04
d= 0,ls=0.5,diis 51 -104.2437133540 -5.88D-05 1.97D-04 9.78D-05 30.2
7.49D-05 1.99D-04
d= 0,ls=0.5,diis 52 -104.2437761090 -6.28D-05 1.87D-04 8.26D-05 30.7
6.52D-05 1.55D-04
d= 0,ls=0.5,diis 53 -104.2438319127 -5.58D-05 1.75D-04 6.87D-05 31.3
8.20D-05 1.26D-04
d= 0,ls=0.5,diis 54 -104.2438823097 -5.04D-05 1.72D-04 5.48D-05 32.7
7.33D-05 1.03D-04
d= 0,ls=0.5,diis 55 -104.2439275967 -4.53D-05 1.68D-04 4.36D-05 33.2
5.93D-05 8.74D-05
d= 0,ls=0.5,diis 56 -104.2439659081 -3.83D-05 1.56D-04 4.01D-05 33.8
6.74D-05 8.08D-05
d= 0,ls=0.5,diis 57 -104.2439962731 -3.04D-05 1.58D-04 4.54D-05 34.3
6.90D-05 8.05D-05
d= 0,ls=0.5,diis 58 -104.2440193757 -2.31D-05 1.47D-04 5.46D-05 34.9
5.30D-05 9.77D-05
d= 0,ls=0.5,diis 59 -104.2440467402 -2.74D-05 1.33D-04 5.24D-05 35.8
4.86D-05 8.90D-05
d= 0,ls=0.5,diis 60 -104.2440761776 -2.94D-05 1.33D-04 4.43D-05 37.2
4.02D-05 6.58D-05
d= 0,ls=0.5,diis 61 -104.2440993681 -2.32D-05 1.33D-04 4.01D-05 37.8
5.41D-05 6.42D-05
d= 0,ls=0.5,diis 62 -104.2441157619 -1.64D-05 1.27D-04 4.44D-05 38.3
4.82D-05 7.67D-05
d= 0,ls=0.5,diis 63 -104.2441338351 -1.81D-05 1.22D-04 4.45D-05 38.9
4.24D-05 7.31D-05
d= 0,ls=0.5,diis 64 -104.2441516835 -1.78D-05 1.17D-04 4.19D-05 39.4
3.46D-05 6.74D-05
d= 0,ls=0.5,diis 65 -104.2441689856 -1.73D-05 1.14D-04 3.78D-05 40.0
3.29D-05 6.06D-05
d= 0,ls=0.5,diis 66 -104.2441859065 -1.69D-05 1.09D-04 3.26D-05 40.5
2.83D-05 5.25D-05
d= 0,ls=0.5,diis 67 -104.2442014816 -1.56D-05 1.10D-04 2.81D-05 41.0
3.55D-05 4.58D-05
d= 0,ls=0.5,diis 68 -104.2442127618 -1.13D-05 1.03D-04 3.05D-05 41.6
2.87D-05 4.75D-05
d= 0,ls=0.5,diis 69 -104.2442247985 -1.20D-05 1.02D-04 3.00D-05 42.1
3.03D-05 4.29D-05
d= 0,ls=0.5,diis 70 -104.2442348579 -1.01D-05 9.81D-05 3.05D-05 42.7
2.21D-05 4.35D-05
d= 0,ls=0.5,diis 71 -104.2442453356 -1.05D-05 9.35D-05 2.89D-05 43.2
1.57D-05 4.07D-05
d= 0,ls=0.5,diis 72 -104.2442569530 -1.16D-05 8.95D-05 2.44D-05 43.8
1.34D-05 3.32D-05
d= 0,ls=0.5,diis 73 -104.2442680861 -1.11D-05 8.38D-05 1.99D-05 44.3
1.98D-05 2.65D-05
d= 0,ls=0.5,diis 74 -104.2442792616 -1.12D-05 8.32D-05 1.51D-05 44.9
1.05D-05 1.81D-05
d= 0,ls=0.5,diis 75 -104.2442880318 -8.77D-06 7.82D-05 1.33D-05 45.4
1.77D-05 1.60D-05
d= 0,ls=0.5,diis 76 -104.2442968875 -8.86D-06 7.50D-05 1.06D-05 45.9
2.18D-05 1.15D-05
d= 0,ls=0.5,diis 77 -104.2443051347 -8.25D-06 7.54D-05 8.24D-06 46.5
1.28D-05 7.90D-06
d= 0,ls=0.5,diis 78 -104.2443119265 -6.79D-06 7.44D-05 7.58D-06 47.0
1.20D-05 7.35D-06
d= 0,ls=0.5,diis 79 -104.2443184618 -6.54D-06 7.38D-05 6.87D-06 47.6
1.41D-05 6.22D-06
d= 0,ls=0.5,diis 80 -104.2443245711 -6.11D-06 7.36D-05 6.48D-06 48.1
8.13D-06 5.52D-06
d= 0,ls=0.5,diis 81 -104.2443304441 -5.87D-06 7.35D-05 5.97D-06 48.7
1.01D-05 5.04D-06
d= 0,ls=0.5,diis 82 -104.2443361270 -5.68D-06 7.25D-05 5.64D-06 49.2
8.21D-06 4.41D-06
d= 0,ls=0.5,diis 83 -104.2443417280 -5.60D-06 7.25D-05 5.13D-06 49.7
9.82D-06 3.68D-06
d= 0,ls=0.5,diis 84 -104.2443471454 -5.42D-06 7.24D-05 4.80D-06 50.2
1.52D-05 3.23D-06
d= 0,ls=0.5,diis 85 -104.2443523175 -5.17D-06 6.95D-05 4.80D-06 50.8
1.23D-05 3.26D-06
d= 0,ls=0.5,diis 86 -104.2443579794 -5.66D-06 7.04D-05 3.67D-06 51.4
7.26D-06 1.46D-06
d= 0,ls=0.5,diis 87 -104.2443632192 -5.24D-06 6.98D-05 3.18D-06 51.9
6.77D-06 8.61D-07
d= 0,ls=0.5,diis 88 -104.2443683200 -5.10D-06 6.96D-05 2.82D-06 52.4
5.63D-06 4.20D-07
d= 0,ls=0.5,diis 89 -104.2443732871 -4.97D-06 7.23D-05 2.60D-06 53.0
1.68D-05 2.54D-07
d= 0,ls=0.5,diis 90 -104.2443781892 -4.90D-06 7.05D-05 2.68D-06 53.5
6.83D-06 2.96D-07
d= 0,ls=0.5,diis 91 -104.2443831335 -4.94D-06 7.00D-05 2.53D-06 54.1
6.14D-06 1.47D-07
d= 0,ls=0.5,diis 92 -104.2443880209 -4.89D-06 7.03D-05 2.40D-06 54.6
5.53D-06 1.22D-07
d= 0,ls=0.5,diis 93 -104.2443928539 -4.83D-06 6.91D-05 2.40D-06 55.2
9.08D-06 2.54D-07
d= 0,ls=0.5,diis 94 -104.2443973944 -4.54D-06 6.94D-05 2.67D-06 55.7
7.00D-06 1.18D-06
d= 0,ls=0.5,diis 95 -104.2444017813 -4.39D-06 7.04D-05 3.13D-06 56.3
3.47D-06 2.47D-06
d= 0,ls=0.5,diis 96 -104.2444063483 -4.57D-06 7.21D-05 3.45D-06 56.8
1.21D-05 3.19D-06
d= 0,ls=0.5,diis 97 -104.2444113936 -5.05D-06 7.14D-05 3.30D-06 57.4
6.74D-06 2.64D-06
d= 0,ls=0.5,diis 98 -104.2444161393 -4.75D-06 7.06D-05 3.61D-06 57.9
8.00D-06 3.25D-06
d= 0,ls=0.5,diis 99 -104.2444201950 -4.06D-06 7.12D-05 4.87D-06 58.5
5.91D-06 5.97D-06
d= 0,ls=0.5,diis 100 -104.2444241766 -3.98D-06 7.15D-05 6.21D-06 59.0
6.25D-06 8.73D-06
d= 0,ls=0.5,diis 101 -104.2444279322 -3.76D-06 7.24D-05 7.92D-06 59.6
3.30D-06 1.21D-05
d= 0,ls=0.5,diis 102 -104.2444322368 -4.30D-06 7.25D-05 8.80D-06 60.0
2.03D-06 1.38D-05
d= 0,ls=0.5,diis 103 -104.2444363672 -4.13D-06 7.30D-05 1.00D-05 60.6
3.10D-06 1.62D-05
d= 0,ls=0.5,diis 104 -104.2444406905 -4.32D-06 7.33D-05 1.10D-05 61.1
4.43D-06 1.81D-05
d= 0,ls=0.5,diis 105 -104.2444451466 -4.46D-06 7.30D-05 1.18D-05 61.7
4.73D-06 1.98D-05
d= 0,ls=0.5,diis 106 -104.2444485211 -3.37D-06 7.39D-05 1.45D-05 62.2
2.56D-06 2.49D-05
d= 0,ls=0.5,diis 107 -104.2444519442 -3.42D-06 7.58D-05 1.70D-05 62.8
7.97D-06 2.96D-05
d= 0,ls=0.5,diis 108 -104.2444568697 -4.93D-06 7.56D-05 1.74D-05 63.3
4.07D-06 2.99D-05
d= 0,ls=0.5,diis 109 -104.2444610424 -4.17D-06 7.59D-05 1.90D-05 63.9
3.23D-06 3.30D-05
d= 0,ls=0.5,diis 110 -104.2444648957 -3.85D-06 7.60D-05 2.14D-05 64.4
4.05D-06 3.71D-05
d= 0,ls=0.5,diis 111 -104.2444677999 -2.90D-06 7.72D-05 2.51D-05 65.0
3.83D-06 4.39D-05
d= 0,ls=0.5,diis 112 -104.2444718417 -4.04D-06 7.66D-05 2.71D-05 65.5
8.52D-06 4.71D-05
d= 0,ls=0.5,diis 113 -104.2444734574 -1.62D-06 7.64D-05 3.30D-05 66.1
1.65D-05 5.79D-05
d= 0,ls=0.5,diis 114 -104.2444729335 5.24D-07 8.39D-05 4.15D-05 66.6
3.65D-05 7.46D-05
d= 0,ls=0.5,diis 115 -104.2444841054 -1.12D-05 7.95D-05 3.24D-05 67.2
1.31D-05 5.56D-05
d= 0,ls=0.5,diis 116 -104.2444894519 -5.35D-06 7.82D-05 3.30D-05 67.7
9.57D-06 5.73D-05
d= 0,ls=0.5,diis 117 -104.2444912540 -1.80D-06 7.93D-05 3.88D-05 68.3
3.49D-06 6.90D-05
d= 0,ls=0.5,diis 118 -104.2444940790 -2.82D-06 8.06D-05 4.27D-05 68.8
6.87D-06 7.66D-05
d= 0,ls=0.5,diis 119 -104.2444984905 -4.41D-06 8.07D-05 4.43D-05 69.4
5.81D-06 7.94D-05
d= 0,ls=0.5,diis 120 -104.2445024164 -3.93D-06 8.04D-05 4.68D-05 69.9
5.24D-06 8.41D-05
d= 0,ls=0.5,diis 121 -104.2445042750 -1.86D-06 8.51D-05 5.27D-05 70.5
2.62D-05 9.50D-05
d= 0,ls=0.5,diis 122 -104.2445138793 -9.60D-06 8.10D-05 4.66D-05 71.0
1.53D-05 8.29D-05
d= 0,ls=0.5,diis 123 -104.2445130236 8.56D-07 8.28D-05 5.76D-05 71.6
4.02D-06 1.04D-04
d= 0,ls=0.5,diis 124 -104.2445152004 -2.18D-06 8.32D-05 6.27D-05 72.1
3.56D-06 1.13D-04
d= 0,ls=0.5,diis 125 -104.2445173722 -2.17D-06 8.26D-05 6.82D-05 72.6
1.66D-05 1.23D-04
d= 0,ls=0.5,diis 126 -104.2445140285 3.34D-06 8.42D-05 8.22D-05 73.2
7.01D-06 1.49D-04
d= 0,ls=0.5,diis 127 -104.2445139508 7.77D-08 8.47D-05 9.04D-05 73.7
8.60D-06 1.63D-04
d= 0,ls=0.5,diis 128 -104.2445121482 1.80D-06 8.57D-05 1.02D-04 74.3
6.46D-06 1.83D-04
d= 0,ls=0.5,diis 129 -104.2445109891 1.16D-06 9.71D-05 1.12D-04 74.8
5.93D-05 2.00D-04
d= 0,ls=0.5,diis 130 -104.2445337500 -2.28D-05 9.00D-05 8.53D-05 75.4
3.11D-05 1.48D-04
d= 0,ls=0.5,diis 131 -104.2445441139 -1.04D-05 8.90D-05 8.08D-05 75.9
2.55D-05 1.40D-04
d= 0,ls=0.5,diis 132 -104.2445528929 -8.78D-06 8.76D-05 7.79D-05 76.5
1.92D-05 1.36D-04
d= 0,ls=0.5,diis 133 -104.2445589288 -6.04D-06 8.57D-05 7.93D-05 77.0
1.52D-05 1.40D-04
d= 0,ls=0.5,diis 134 -104.2445596033 -6.74D-07 8.76D-05 8.80D-05 77.6
1.35D-05 1.58D-04
d= 0,ls=0.5,diis 135 -104.2445643111 -4.71D-06 8.65D-05 9.08D-05 78.1
1.47D-05 1.63D-04
d= 0,ls=0.5,diis 136 -104.2445628632 1.45D-06 8.93D-05 1.03D-04 78.7
1.62D-05 1.86D-04
d= 0,ls=0.5,diis 137 -104.2445695101 -6.65D-06 8.87D-05 1.03D-04 79.2
1.21D-05 1.84D-04
d= 0,ls=0.5,diis 138 -104.2445728135 -3.30D-06 9.11D-05 1.09D-04 79.8
2.00D-05 1.94D-04
d= 0,ls=0.5,diis 139 -104.2445830179 -1.02D-05 8.70D-05 9.63D-05 80.3
1.93D-05 1.85D-04
d= 0,ls=0.5,diis 140 -104.2445916539 -8.64D-06 8.87D-05 9.20D-05 80.9
3.35D-05 1.80D-04
d= 0,ls=0.5,diis 141 -104.2446053949 -1.37D-05 8.53D-05 8.20D-05 81.4
2.41D-05 1.61D-04
d= 0,ls=0.5,diis 142 -104.2446132070 -7.81D-06 8.36D-05 8.17D-05 82.0
1.95D-05 1.61D-04
d= 0,ls=0.5,diis 143 -104.2446153252 -2.12D-06 8.53D-05 9.06D-05 82.5
1.83D-05 1.77D-04
d= 0,ls=0.5,diis 144 -104.2446199062 -4.58D-06 8.59D-05 9.52D-05 83.0
1.79D-05 1.84D-04
d= 0,ls=0.5,diis 145 -104.2446233747 -3.47D-06 8.34D-05 1.02D-04 83.5
3.11D-05 1.94D-04
d= 0,ls=0.5,diis 146 -104.2446164843 6.89D-06 8.36D-05 1.16D-04 84.1
1.37D-05 2.37D-04
d= 0,ls=0.5,diis 147 -104.2446143003 2.18D-06 8.97D-05 1.28D-04 84.6
3.18D-05 2.58D-04
d= 0,ls=0.5,diis 148 -104.2446296140 -1.53D-05 8.81D-05 1.12D-04 85.2
3.35D-05 2.29D-04
d= 0,ls=0.5,diis 149 -104.2446431233 -1.35D-05 8.40D-05 1.04D-04 85.7
1.94D-05 2.11D-04
d= 0,ls=0.5,diis 150 -104.2446470868 -3.96D-06 8.34D-05 1.09D-04 86.3
1.61D-05 2.24D-04
d= 0,ls=0.5,diis 151 -104.2446499624 -2.88D-06 8.60D-05 1.14D-04 86.8
2.39D-05 2.37D-04
d= 0,ls=0.5,diis 152 -104.2446595919 -9.63D-06 9.03D-05 1.11D-04 87.4
4.72D-05 2.28D-04
d= 0,ls=0.5,diis 153 -104.2446795616 -2.00D-05 8.77D-05 9.37D-05 87.9
3.92D-05 1.92D-04
d= 0,ls=0.5,diis 154 -104.2446925693 -1.30D-05 8.41D-05 8.96D-05 88.5
3.02D-05 1.82D-04
d= 0,ls=0.5,diis 155 -104.2446962150 -3.65D-06 9.15D-05 9.57D-05 89.0
5.48D-05 2.00D-04
d= 0,ls=0.5,diis 156 -104.2447178194 -2.16D-05 8.74D-05 7.83D-05 89.6
4.35D-05 1.62D-04
d= 0,ls=0.5,diis 157 -104.2447315395 -1.37D-05 8.83D-05 7.21D-05 90.1
4.83D-05 1.53D-04
d= 0,ls=0.5,diis 158 -104.2447461389 -1.46D-05 8.82D-05 6.82D-05 90.7
4.15D-05 1.40D-04
d= 0,ls=0.5,diis 159 -104.2447480225 -1.88D-06 8.82D-05 8.53D-05 91.2
3.59D-05 1.65D-04
d= 0,ls=0.5,diis 160 -104.2447514931 -3.47D-06 1.19D-04 9.41D-05 91.8
1.10D-04 1.84D-04
d= 0,ls=0.5,diis 161 -104.2447960307 -4.45D-05 1.04D-04 3.51D-05 92.3
1.15D-04 8.56D-05
d= 0,ls=0.5,diis 162 -104.2448273343 -3.13D-05 8.78D-05 1.36D-05 92.9
8.32D-05 3.74D-05
d= 0,ls=0.5,diis 163 -104.2448448664 -1.75D-05 8.31D-05 9.45D-06 93.4
7.37D-05 2.91D-05
d= 0,ls=0.5,diis 164 -104.2448593063 -1.44D-05 8.31D-05 8.95D-06 93.9
7.07D-05 2.75D-05
d= 0,ls=0.5,diis 165 -104.2448732211 -1.39D-05 8.49D-05 8.96D-06 94.4
7.07D-05 2.67D-05
d= 0,ls=0.5,diis 166 -104.2448874185 -1.42D-05 8.90D-05 8.84D-06 95.0
7.99D-05 2.53D-05
d= 0,ls=0.5,diis 167 -104.2449046342 -1.72D-05 8.67D-05 5.63D-06 95.5
7.51D-05 1.65D-05
d= 0,ls=0.5,diis 168 -104.2449193168 -1.47D-05 8.80D-05 5.61D-06 96.1
7.33D-05 1.58D-05
d= 0,ls=0.5,diis 169 -104.2449336424 -1.43D-05 9.79D-05 6.04D-06 96.6
9.86D-05 1.64D-05
d= 0,ls=0.5,diis 170 -104.2449530899 -1.94D-05 9.35D-05 3.72D-06 97.2
8.74D-05 6.72D-06
d= 0,ls=0.5,diis 171 -104.2449696405 -1.66D-05 9.25D-05 4.00D-06 97.7
8.28D-05 5.58D-06
d= 0,ls=0.5,diis 172 -104.2449854219 -1.58D-05 8.64D-05 4.52D-06 98.3
7.69D-05 5.31D-06
d= 0,ls=0.5,diis 173 -104.2449962776 -1.09D-05 8.49D-05 7.43D-06 98.8
6.49D-05 1.09D-05
d= 0,ls=0.5,diis 174 -104.2450086253 -1.23D-05 8.61D-05 8.31D-06 99.4
6.27D-05 1.27D-05
d= 0,ls=0.5,diis 175 -104.2450218280 -1.32D-05 8.41D-05 8.66D-06 99.9
5.86D-05 1.29D-05
d= 0,ls=0.5,diis 176 -104.2450331449 -1.13D-05 8.63D-05 1.02D-05 100.4
5.64D-05 1.71D-05
d= 0,ls=0.5,diis 177 -104.2450462398 -1.31D-05 8.66D-05 9.64D-06 101.0
5.38D-05 1.78D-05
d= 0,ls=0.5,diis 178 -104.2450585280 -1.23D-05 8.11D-05 1.03D-05 101.5
1.38D-04 2.02D-05
d= 0,ls=0.5,diis 179 -104.2450394790 1.90D-05 6.45D-05 3.26D-05 102.1
7.70D-05 9.94D-05
d= 0,ls=0.5,diis 180 -104.2450256696 1.38D-05 5.83D-05 4.36D-05 102.7
5.96D-05 1.46D-04
d= 0,ls=0.5,diis 181 -104.2450131119 1.26D-05 6.87D-05 5.22D-05 103.2
3.46D-05 1.85D-04
d= 0,ls=0.5,diis 182 -104.2450166826 -3.57D-06 6.54D-05 4.77D-05 103.8
2.44D-05 1.86D-04
d= 0,ls=0.5,diis 183 -104.2450128760 3.81D-06 8.80D-05 5.40D-05 104.3
7.20D-05 2.10D-04
d= 0,ls=0.5,diis 184 -104.2450402235 -2.73D-05 7.49D-05 3.79D-05 104.9
1.99D-05 1.49D-04
d= 0,ls=0.5,diis 185 -104.2450410838 -8.60D-07 6.97D-05 4.41D-05 105.4
9.25D-05 1.70D-04
d= 0,ls=0.5,diis 186 -104.2450052197 3.59D-05 1.16D-04 8.39D-05 105.9
1.25D-04 2.98D-04
d= 0,ls=0.5,diis 187 -104.2450523171 -4.71D-05 1.27D-04 5.67D-05 106.5
1.34D-04 1.75D-04
d= 0,ls=0.5,diis 188 -104.2450944809 -4.22D-05 1.20D-04 4.73D-05 107.0
9.12D-05 1.02D-04
d= 0,ls=0.5,diis 189 -104.2451196749 -2.52D-05 1.19D-04 4.80D-05 107.6
7.61D-05 8.91D-05
d= 0,ls=0.5,diis 190 -104.2451403188 -2.06D-05 1.23D-04 4.86D-05 108.1
8.72D-05 8.83D-05
d= 0,ls=0.5,diis 191 -104.2451673638 -2.70D-05 1.25D-04 4.15D-05 108.7
9.04D-05 7.10D-05
d= 0,ls=0.5,diis 192 -104.2451946845 -2.73D-05 1.17D-04 3.38D-05 109.2
7.71D-05 5.70D-05
d= 0,ls=0.5,diis 193 -104.2452090388 -1.44D-05 1.12D-04 4.09D-05 109.8
7.17D-05 7.71D-05
d= 0,ls=0.5,diis 194 -104.2452154177 -6.38D-06 1.16D-04 5.07D-05 110.3
5.50D-05 1.13D-04
d= 0,ls=0.5,diis 195 -104.2452361876 -2.08D-05 1.25D-04 3.54D-05 110.9
1.13D-04 9.91D-05
d= 0,ls=0.5,diis 196 -104.2452741374 -3.79D-05 1.15D-04 1.46D-05 111.4
9.36D-05 4.47D-05
d= 0,ls=0.5,diis 197 -104.2453007040 -2.66D-05 1.11D-04 1.03D-05 112.0
8.35D-05 3.20D-05
d= 0,ls=0.5,diis 198 -104.2453225022 -2.18D-05 1.17D-04 1.06D-05 112.5
9.73D-05 3.25D-05
d= 0,ls=0.5,diis 199 -104.2453496546 -2.72D-05 1.15D-04 7.98D-06 113.0
9.19D-05 2.19D-05
d= 0,ls=0.5,diis 200 -104.2453738218 -2.42D-05 1.15D-04 7.91D-06 113.6
9.02D-05 2.03D-05
d= 0,ls=0.5,diis 201 -104.2453977174 -2.39D-05 1.14D-04 8.05D-06 114.1
8.59D-05 1.95D-05
d= 0,ls=0.5,diis 202 -104.2454200870 -2.24D-05 1.03D-04 8.91D-06 114.6
8.59D-05 2.21D-05
d= 0,ls=0.5,diis 203 -104.2454279135 -7.83D-06 9.03D-05 1.74D-05 115.1
6.75D-05 4.83D-05
d= 0,ls=0.5,diis 204 -104.2454304048 -2.49D-06 8.57D-05 2.61D-05 115.7
4.45D-05 7.73D-05
d= 0,ls=0.5,diis 205 -104.2454379752 -7.57D-06 1.09D-04 2.81D-05 116.2
8.70D-05 9.00D-05
d= 0,ls=0.5,diis 206 -104.2454702185 -3.22D-05 9.21D-05 1.58D-05 116.8
7.03D-05 5.31D-05
d= 0,ls=0.5,diis 207 -104.2454700326 1.86D-07 8.92D-05 2.99D-05 117.3
3.76D-05 1.01D-04
d= 0,ls=0.5,diis 208 -104.2454765364 -6.50D-06 8.86D-05 3.41D-05 117.9
3.42D-05 1.20D-04
d= 0,ls=0.5,diis 209 -104.2454812606 -4.72D-06 9.35D-05 4.02D-05 118.4
3.36D-05 1.45D-04
d= 0,ls=0.5,diis 210 -104.2454975781 -1.63D-05 9.36D-05 3.68D-05 119.0
2.90D-05 1.35D-04
d= 0,ls=0.5,diis 211 -104.2455072102 -9.63D-06 1.29D-04 4.20D-05 119.5
1.15D-04 1.52D-04
d= 0,ls=0.5,diis 212 -104.2455525255 -4.53D-05 1.24D-04 2.58D-05 120.1
8.15D-05 8.74D-05
d= 0,ls=0.5,diis 213 -104.2455814980 -2.90D-05 1.23D-04 2.60D-05 120.6
7.20D-05 7.97D-05
d= 0,ls=0.5,diis 214 -104.2456050458 -2.35D-05 1.39D-04 2.89D-05 121.2
1.08D-04 8.56D-05
d= 0,ls=0.5,diis 215 -104.2456441754 -3.91D-05 1.37D-04 2.25D-05 121.7
8.87D-05 5.79D-05
d= 0,ls=0.5,diis 216 -104.2456720962 -2.79D-05 1.28D-04 2.71D-05 122.3
8.30D-05 6.51D-05
d= 0,ls=0.5,diis 217 -104.2456832570 -1.12D-05 1.25D-04 4.10D-05 122.9
6.58D-05 1.08D-04
d= 0,ls=0.5,diis 218 -104.2456924542 -9.20D-06 1.34D-04 5.57D-05 123.4
7.65D-05 1.48D-04
d= 0,ls=0.5,diis 219 -104.2457275534 -3.51D-05 1.31D-04 4.12D-05 124.0
7.08D-05 1.15D-04
d= 0,ls=0.5,diis 220 -104.2457560230 -2.85D-05 1.30D-04 3.84D-05 124.5
7.52D-05 1.10D-04
d= 0,ls=0.5,diis 221 -104.2457854796 -2.95D-05 1.21D-04 3.47D-05 125.1
6.88D-05 1.02D-04
d= 0,ls=0.5,diis 222 -104.2457950621 -9.58D-06 1.25D-04 4.88D-05 125.6
5.54D-05 1.46D-04
d= 0,ls=0.5,diis 223 -104.2458148444 -1.98D-05 1.33D-04 5.36D-05 126.2
7.04D-05 1.57D-04
d= 0,ls=0.5,diis 224 -104.2458456055 -3.08D-05 1.22D-04 5.17D-05 126.7
7.02D-05 1.45D-04
d= 0,ls=0.5,diis 225 -104.2458450122 5.93D-07 1.24D-04 7.87D-05 127.2
4.42D-05 2.17D-04
d= 0,ls=0.5,diis 226 -104.2458571327 -1.21D-05 1.41D-04 8.91D-05 127.7
8.97D-05 2.44D-04
d= 0,ls=0.5,diis 227 -104.2459034972 -4.64D-05 1.37D-04 6.98D-05 128.3
6.05D-05 1.85D-04
d= 0,ls=0.5,diis 228 -104.2459209744 -1.75D-05 1.38D-04 8.71D-05 128.7
5.49D-05 2.19D-04
d= 0,ls=0.5,diis 229 -104.2459396697 -1.87D-05 1.34D-04 9.85D-05 129.3
6.24D-05 2.44D-04
d= 0,ls=0.5,diis 230 -104.2459340564 5.61D-06 1.55D-04 1.38D-04 129.8
1.00D-04 3.32D-04
d= 0,ls=0.5,diis 231 -104.2459898394 -5.58D-05 1.51D-04 1.09D-04 130.4
8.05D-05 2.48D-04
d= 0,ls=0.5,diis 232 -104.2460301270 -4.03D-05 1.44D-04 1.00D-04 130.9
9.98D-05 2.28D-04
d= 0,ls=0.5,diis 233 -104.2460046033 2.55D-05 1.46D-04 1.78D-04 131.5
4.92D-05 3.88D-04
d= 0,ls=0.5,diis 234 -104.2460027014 1.90D-06 1.42D-04 2.17D-04 132.0
7.59D-05 4.60D-04
d= 0,ls=0.5,diis 235 -104.2459646713 3.80D-05 1.56D-04 3.01D-04 132.5
5.92D-05 6.31D-04
d= 0,ls=0.5,diis 236 -104.2460037798 -3.91D-05 1.49D-04 2.79D-04 133.1
3.26D-05 5.70D-04
d= 0,ls=0.5,diis 237 -104.2459997415 4.04D-06 1.63D-04 3.22D-04 133.6
8.35D-05 6.51D-04
d= 0,ls=0.5,diis 238 -104.2460607257 -6.10D-05 1.71D-04 2.79D-04 134.2
1.24D-04 5.48D-04
d= 0,ls=0.5,diis 239 -104.2461473405 -8.66D-05 1.65D-04 2.03D-04 134.7
9.84D-05 4.04D-04
d= 0,ls=0.5,diis 240 -104.2461994103 -5.21D-05 1.63D-04 1.91D-04 135.3
8.13D-05 3.73D-04
d= 0,ls=0.5,diis 241 -104.2462083849 -8.97D-06 1.65D-04 2.48D-04 135.8
6.95D-05 4.59D-04
d= 0,ls=0.5,diis 242 -104.2462167769 -8.39D-06 1.74D-04 2.96D-04 136.4
9.83D-05 5.35D-04
d= 0,ls=0.5,diis 243 -104.2462834045 -6.66D-05 1.66D-04 2.45D-04 136.9
7.99D-05 4.51D-04
d= 0,ls=0.5,diis 244 -104.2463176349 -3.42D-05 1.75D-04 2.50D-04 137.5
1.24D-04 4.69D-04
d= 0,ls=0.5,diis 245 -104.2464016813 -8.40D-05 1.65D-04 1.76D-04 138.0
1.08D-04 3.52D-04
d= 0,ls=0.5,diis 246 -104.2464557168 -5.40D-05 1.60D-04 1.67D-04 138.6
1.02D-04 3.32D-04
d= 0,ls=0.5,diis 247 -104.2465061198 -5.04D-05 1.45D-04 1.46D-04 139.1
9.09D-05 3.15D-04
d= 0,ls=0.5,diis 248 -104.2465223531 -1.62D-05 1.43D-04 1.72D-04 139.7
7.89D-05 3.83D-04
d= 0,ls=0.5,diis 249 -104.2465489786 -2.66D-05 1.43D-04 1.83D-04 140.2
7.85D-05 4.11D-04
d= 0,ls=0.5,diis 250 -104.2465824734 -3.35D-05 1.40D-04 1.85D-04 140.8
7.38D-05 4.20D-04
d= 0,ls=0.5,diis 251 -104.2466043925 -2.19D-05 1.60D-04 2.04D-04 141.3
1.44D-04 4.60D-04
d= 0,ls=0.5,diis 252 -104.2466971739 -9.28D-05 1.48D-04 1.36D-04 141.9
1.08D-04 3.15D-04
d= 0,ls=0.5,diis 253 -104.2467458421 -4.87D-05 1.44D-04 1.35D-04 142.4
9.74D-05 3.11D-04
d= 0,ls=0.5,diis 254 -104.2467800844 -3.42D-05 1.44D-04 1.48D-04 143.0
9.29D-05 3.39D-04
d= 0,ls=0.5,diis 255 -104.2468168993 -3.68D-05 1.45D-04 1.55D-04 143.5
9.10D-05 3.56D-04
d= 0,ls=0.5,diis 256 -104.2468541329 -3.72D-05 1.45D-04 1.62D-04 144.1
8.69D-05 3.71D-04
d= 0,ls=0.5,diis 257 -104.2468857663 -3.16D-05 1.41D-04 1.75D-04 144.6
8.12D-05 4.00D-04
d= 0,ls=0.5,diis 258 -104.2469030490 -1.73D-05 1.38D-04 2.02D-04 145.2
7.28D-05 4.59D-04
d= 0,ls=0.5,diis 259 -104.2469198918 -1.68D-05 1.43D-04 2.28D-04 145.7
8.27D-05 5.14D-04
d= 0,ls=0.5,diis 260 -104.2469709322 -5.10D-05 1.37D-04 2.03D-04 146.3
8.39D-05 4.61D-04
d= 0,ls=0.5,diis 261 -104.2470174830 -4.66D-05 1.36D-04 1.91D-04 146.8
8.98D-05 4.40D-04
d= 0,ls=0.5,diis 262 -104.2470671773 -4.97D-05 1.37D-04 1.79D-04 147.3
8.96D-05 4.14D-04
d= 0,ls=0.5,diis 263 -104.2471131252 -4.59D-05 1.39D-04 1.73D-04 147.8
9.81D-05 4.03D-04
d= 0,ls=0.5,diis 264 -104.2471681165 -5.50D-05 1.34D-04 1.56D-04 148.4
8.75D-05 3.69D-04
d= 0,ls=0.5,diis 265 -104.2471924440 -2.43D-05 1.37D-04 1.83D-04 148.9
8.11D-05 4.21D-04
d= 0,ls=0.5,diis 266 -104.2472088371 -1.64D-05 1.58D-04 2.17D-04 149.5
1.38D-04 4.88D-04
d= 0,ls=0.5,diis 267 -104.2473022471 -9.34D-05 1.86D-04 1.56D-04 150.0
2.39D-04 3.58D-04
d= 0,ls=0.5,diis 268 -104.2474434554 -1.41D-04 1.74D-04 5.83D-05 150.6
1.93D-04 1.50D-04
d= 0,ls=0.5,diis 269 -104.2475348850 -9.14D-05 1.83D-04 3.49D-05 151.1
2.04D-04 9.30D-05
d= 0,ls=0.5,diis 270 -104.2476249430 -9.01D-05 1.76D-04 2.11D-05 151.7
1.67D-04 5.40D-05
d= 0,ls=0.5,diis 271 -104.2476821149 -5.72D-05 1.83D-04 3.63D-05 152.3
1.67D-04 8.39D-05
d= 0,ls=0.5,diis 272 -104.2477579245 -7.58D-05 1.96D-04 2.88D-05 152.9
1.81D-04 6.71D-05
d= 0,ls=0.5,diis 273 -104.2478388438 -8.09D-05 2.02D-04 2.44D-05 153.4
1.94D-04 5.17D-05
d= 0,ls=0.5,diis 274 -104.2479235504 -8.47D-05 2.06D-04 1.82D-05 154.0
1.93D-04 3.30D-05
d= 0,ls=0.5,diis 275 -104.2480053054 -8.18D-05 2.08D-04 1.76D-05 154.5
1.90D-04 2.69D-05
d= 0,ls=0.5,diis 276 -104.2480851711 -7.99D-05 2.26D-04 1.74D-05 155.1
2.30D-04 2.31D-05
d= 0,ls=0.5,diis 277 -104.2481704726 -8.53D-05 2.22D-04 2.70D-05 155.6
2.10D-04 2.68D-05
d= 0,ls=0.5,diis 278 -104.2482530504 -8.26D-05 2.15D-04 3.05D-05 156.2
1.87D-04 2.95D-05
d= 0,ls=0.5,diis 279 -104.2483306371 -7.76D-05 2.25D-04 1.97D-05 156.8
2.04D-04 1.85D-05
d= 0,ls=0.5,diis 280 -104.2484097658 -7.91D-05 2.28D-04 2.79D-05 157.3
1.97D-04 2.43D-05
d= 0,ls=0.5,diis 281 -104.2484902394 -8.05D-05 2.76D-04 3.11D-05 157.9
3.07D-04 2.77D-05
d= 0,ls=0.5,diis 282 -104.2485464212 -5.62D-05 2.48D-04 1.23D-04 158.3
2.19D-04 1.30D-04
d= 0,ls=0.5,diis 283 -104.2486441676 -9.77D-05 2.41D-04 7.96D-05 158.9
2.00D-04 8.88D-05
d= 0,ls=0.5,diis 284 -104.2487323818 -8.82D-05 2.41D-04 6.42D-05 159.4
2.01D-04 6.95D-05
d= 0,ls=0.5,diis 285 -104.2488100758 -7.77D-05 2.36D-04 7.20D-05 159.9
1.93D-04 7.74D-05
d= 0,ls=0.5,diis 286 -104.2488861030 -7.60D-05 2.35D-04 7.31D-05 160.4
2.00D-04 7.71D-05
d= 0,ls=0.5,diis 287 -104.2489510334 -6.49D-05 2.33D-04 9.67D-05 161.0
1.99D-04 1.04D-04
d= 0,ls=0.5,diis 288 -104.2490138753 -6.28D-05 2.53D-04 1.17D-04 161.5
2.40D-04 1.28D-04
d= 0,ls=0.5,diis 289 -104.2490554958 -4.16D-05 2.35D-04 1.89D-04 162.1
1.92D-04 2.23D-04
d= 0,ls=0.5,diis 290 -104.2491513658 -9.59D-05 2.28D-04 1.22D-04 162.6
1.79D-04 1.42D-04
d= 0,ls=0.5,diis 291 -104.2492174030 -6.60D-05 2.26D-04 1.25D-04 163.2
1.77D-04 1.42D-04
d= 0,ls=0.5,diis 292 -104.2492798758 -6.25D-05 2.29D-04 1.28D-04 163.7
1.81D-04 1.47D-04
d= 0,ls=0.5,diis 293 -104.2493747075 -9.48D-05 2.78D-04 4.62D-05 164.3
3.36D-04 4.51D-05
d= 0,ls=0.5,diis 294 -104.2493486201 2.61D-05 2.31D-04 2.46D-04 164.8
2.31D-04 2.94D-04
d= 0,ls=0.5,diis 295 -104.2493662254 -1.76D-05 2.18D-04 3.13D-04 165.4
2.03D-04 3.94D-04
d= 0,ls=0.5,diis 296 -104.2494067270 -4.05D-05 2.12D-04 3.28D-04 165.9
1.86D-04 4.23D-04
d= 0,ls=0.5,diis 297 -104.2495221541 -1.15D-04 2.12D-04 1.88D-04 166.4
2.07D-04 2.37D-04
d= 0,ls=0.5,diis 298 -104.2495192024 2.95D-06 2.07D-04 3.04D-04 167.0
1.99D-04 3.83D-04
d= 0,ls=0.5,diis 299 -104.2495258795 -6.68D-06 1.92D-04 3.80D-04 167.4
1.62D-04 4.84D-04
d= 0,ls=0.5,diis 300 -104.2495954102 -6.95D-05 1.87D-04 3.16D-04 168.0
1.49D-04 4.04D-04
d= 0,ls=0.5,diis 301 -104.2496624004 -6.70D-05 1.85D-04 2.65D-04 168.5
1.47D-04 3.32D-04
d= 0,ls=0.5,diis 302 -104.2496987937 -3.64D-05 1.85D-04 2.74D-04 169.1
1.54D-04 3.40D-04
d= 0,ls=0.5,diis 303 -104.2497891680 -9.04D-05 1.78D-04 1.62D-04 169.6
1.33D-04 1.94D-04
d= 0,ls=0.5,diis 304 -104.2498618077 -7.26D-05 1.74D-04 8.84D-05 170.2
1.21D-04 9.75D-05
d= 0,ls=0.5,diis 305 -104.2498855801 -2.38D-05 1.64D-04 1.12D-04 170.7
9.97D-05 1.24D-04
d= 0,ls=0.5,diis 306 -104.2499289232 -4.33D-05 1.72D-04 8.21D-05 171.3
1.62D-04 8.77D-05
d= 0,ls=0.5,diis 307 -104.2499234795 5.44D-06 1.51D-04 1.55D-04 171.8
1.08D-04 1.80D-04
d= 0,ls=0.5,diis 308 -104.2499519720 -2.85D-05 1.49D-04 1.42D-04 172.4
1.07D-04 1.66D-04
d= 0,ls=0.5,diis 309 -104.2500053369 -5.34D-05 1.46D-04 7.89D-05 172.9
1.23D-04 8.51D-05
d= 0,ls=0.5,diis 310 -104.2500074131 -2.08D-06 1.36D-04 1.26D-04 173.5
9.71D-05 1.43D-04
d= 0,ls=0.5,diis 311 -104.2500244955 -1.71D-05 1.33D-04 1.32D-04 174.0
9.84D-05 1.52D-04
d= 0,ls=0.5,diis 312 -104.2500381629 -1.37D-05 1.37D-04 1.44D-04 174.6
1.14D-04 1.67D-04
d= 0,ls=0.5,diis 313 -104.2500412066 -3.04D-06 1.33D-04 1.76D-04 175.1
1.06D-04 2.09D-04
d= 0,ls=0.5,diis 314 -104.2500510116 -9.81D-06 1.29D-04 1.90D-04 175.7
9.45D-05 2.29D-04
d= 0,ls=0.5,diis 315 -104.2500988851 -4.79D-05 1.27D-04 1.24D-04 176.2
8.46D-05 1.46D-04
d= 0,ls=0.5,diis 316 -104.2501109905 -1.21D-05 1.29D-04 1.38D-04 176.8
1.02D-04 1.63D-04
d= 0,ls=0.5,diis 317 -104.2501612394 -5.02D-05 1.28D-04 6.66D-05 177.3
9.99D-05 7.39D-05
d= 0,ls=0.5,diis 318 -104.2501612258 1.36D-08 1.19D-04 1.04D-04 177.9
8.29D-05 1.20D-04
d= 0,ls=0.5,diis 319 -104.2501694068 -8.18D-06 1.13D-04 1.15D-04 178.4
6.86D-05 1.36D-04
d= 0,ls=0.5,diis 320 -104.2501909946 -2.16D-05 1.16D-04 9.74D-05 179.0
6.94D-05 1.14D-04
d= 0,ls=0.5,diis 321 -104.2502138932 -2.29D-05 1.12D-04 7.86D-05 179.5
6.76D-05 9.14D-05
d= 0,ls=0.5,diis 322 -104.2502278880 -1.40D-05 1.11D-04 7.83D-05 180.1
6.94D-05 9.15D-05
d= 0,ls=0.5,diis 323 -104.2502392763 -1.14D-05 1.05D-04 8.17D-05 180.6
6.08D-05 9.58D-05
d= 0,ls=0.5,diis 324 -104.2502558078 -1.65D-05 1.05D-04 7.28D-05 181.2
6.17D-05 8.43D-05
d= 0,ls=0.5,diis 325 -104.2502684599 -1.27D-05 1.12D-04 7.18D-05 182.3
7.02D-05 8.35D-05
d= 0,ls=0.5,diis 326 -104.2502806095 -1.21D-05 1.19D-04 7.18D-05 182.8
7.59D-05 8.49D-05
d= 0,ls=0.5,diis 327 -104.2502947704 -1.42D-05 1.13D-04 6.85D-05 183.4
6.71D-05 8.26D-05
d= 0,ls=0.5,diis 328 -104.2503124572 -1.77D-05 1.18D-04 5.83D-05 183.9
8.12D-05 6.96D-05
d= 0,ls=0.5,diis 329 -104.2503203698 -7.91D-06 1.14D-04 6.89D-05 184.5
7.03D-05 8.49D-05
d= 0,ls=0.5,diis 330 -104.2503369439 -1.66D-05 1.15D-04 6.05D-05 185.0
7.28D-05 7.52D-05
d= 0,ls=0.5,diis 331 -104.2503492716 -1.23D-05 9.56D-05 6.22D-05 185.4
5.96D-05 7.85D-05
d= 0,ls=0.5,diis 332 -104.2503661671 -1.69D-05 8.91D-05 5.25D-05 186.0
4.99D-05 6.22D-05
d= 0,ls=0.5,diis 333 -104.2503793229 -1.32D-05 8.81D-05 4.84D-05 186.5
4.60D-05 5.60D-05
d= 0,ls=0.5,diis 334 -104.2503930234 -1.37D-05 9.34D-05 4.21D-05 187.1
6.94D-05 4.82D-05
d= 0,ls=0.5,diis 335 -104.2504153079 -2.23D-05 9.06D-05 1.91D-05 187.6
5.25D-05 2.03D-05
d= 0,ls=0.5,diis 336 -104.2504307444 -1.54D-05 8.13D-05 1.16D-05 188.2
6.29D-05 1.10D-05
d= 0,ls=0.5,diis 337 -104.2504436466 -1.29D-05 7.55D-05 4.83D-06 188.7
4.51D-05 2.41D-06
d= 0,ls=0.5,diis 338 -104.2504526261 -8.98D-06 7.46D-05 3.72D-06 189.3
3.29D-05 1.90D-06
d= 0,ls=0.5,diis 339 -104.2504611263 -8.50D-06 6.92D-05 3.53D-06 189.8
3.31D-05 2.01D-06
d= 0,ls=0.5,diis 340 -104.2504674457 -6.32D-06 7.00D-05 4.77D-06 190.4
3.65D-05 4.54D-06
d= 0,ls=0.5,diis 341 -104.2504759701 -8.52D-06 6.87D-05 3.48D-06 190.9
3.27D-05 2.55D-06
d= 0,ls=0.5,diis 342 -104.2504840202 -8.05D-06 7.08D-05 3.25D-06 191.5
3.58D-05 2.24D-06
d= 0,ls=0.5,diis 343 -104.2504924874 -8.47D-06 7.28D-05 3.05D-06 192.0
3.95D-05 1.98D-06
d= 0,ls=0.5,diis 344 -104.2505013692 -8.88D-06 7.00D-05 2.95D-06 192.5
3.48D-05 1.78D-06
d= 0,ls=0.5,diis 345 -104.2505098086 -8.44D-06 6.67D-05 3.06D-06 193.1
3.10D-05 2.05D-06
d= 0,ls=0.5,diis 346 -104.2505175023 -7.69D-06 6.39D-05 3.52D-06 193.6
2.89D-05 2.99D-06
d= 0,ls=0.5,diis 347 -104.2505247460 -7.24D-06 5.97D-05 4.13D-06 194.2
2.64D-05 4.09D-06
d= 0,ls=0.5,diis 348 -104.2505309236 -6.18D-06 5.89D-05 5.18D-06 194.7
2.47D-05 6.09D-06
d= 0,ls=0.5,diis 349 -104.2505369925 -6.07D-06 5.95D-05 6.24D-06 195.3
2.56D-05 7.85D-06
d= 0,ls=0.5,diis 350 -104.2505435031 -6.51D-06 5.79D-05 6.96D-06 195.8
2.48D-05 8.81D-06
d= 0,ls=0.5,diis 351 -104.2505497196 -6.22D-06 5.65D-05 7.86D-06 196.4
2.36D-05 1.02D-05
d= 0,ls=0.5,diis 352 -104.2505553637 -5.64D-06 5.68D-05 9.28D-06 196.9
2.59D-05 1.24D-05
d= 0,ls=0.5,diis 353 -104.2505621111 -6.75D-06 5.34D-05 9.21D-06 197.5
2.27D-05 1.23D-05
d= 0,ls=0.5,diis 354 -104.2505667402 -4.63D-06 5.24D-05 1.17D-05 198.0
2.14D-05 1.62D-05
d= 0,ls=0.5,diis 355 -104.2505719093 -5.17D-06 5.15D-05 1.30D-05 198.6
2.07D-05 1.81D-05
d= 0,ls=0.5,diis 356 -104.2505768320 -4.92D-06 5.03D-05 1.44D-05 199.1
2.04D-05 2.04D-05
d= 0,ls=0.5,diis 357 -104.2505819019 -5.07D-06 5.10D-05 1.55D-05 199.7
2.09D-05 2.20D-05
d= 0,ls=0.5,diis 358 -104.2505873556 -5.45D-06 4.68D-05 1.60D-05 200.2
1.92D-05 2.32D-05
d= 0,ls=0.5,diis 359 -104.2505906974 -3.34D-06 4.59D-05 1.91D-05 200.8
1.75D-05 2.79D-05
d= 0,ls=0.5,diis 360 -104.2505944238 -3.73D-06 4.49D-05 2.10D-05 201.3
1.67D-05 3.09D-05
d= 0,ls=0.5,diis 361 -104.2505981080 -3.68D-06 4.70D-05 2.28D-05 201.9
2.16D-05 3.37D-05
d= 0,ls=0.5,diis 362 -104.2506042224 -6.11D-06 4.80D-05 2.14D-05 202.4
2.36D-05 3.16D-05
d= 0,ls=0.5,diis 363 -104.2506107759 -6.55D-06 4.58D-05 2.01D-05 203.0
2.00D-05 2.99D-05
d= 0,ls=0.5,diis 364 -104.2506157073 -4.93D-06 4.71D-05 2.12D-05 203.5
1.93D-05 3.19D-05
d= 0,ls=0.5,diis 365 -104.2506208119 -5.10D-06 4.47D-05 2.17D-05 204.1
1.77D-05 3.36D-05
d= 0,ls=0.5,diis 366 -104.2506249432 -4.13D-06 4.26D-05 2.34D-05 204.6
1.66D-05 3.69D-05
d= 0,ls=0.5,diis 367 -104.2506282466 -3.30D-06 4.17D-05 2.58D-05 205.2
1.62D-05 4.12D-05
d= 0,ls=0.5,diis 368 -104.2506321499 -3.90D-06 3.85D-05 2.73D-05 205.7
1.99D-05 4.34D-05
d= 0,ls=0.5,diis 369 -104.2506347802 -2.63D-06 3.70D-05 2.63D-05 206.3
1.30D-05 4.69D-05
d= 0,ls=0.5,diis 370 -104.2506377061 -2.93D-06 3.40D-05 2.61D-05 206.8
1.08D-05 4.83D-05
d= 0,ls=0.5,diis 371 -104.2506390436 -1.34D-06 3.33D-05 2.88D-05 207.4
9.72D-06 5.23D-05
d= 0,ls=0.5,diis 372 -104.2506416895 -2.65D-06 3.20D-05 2.93D-05 207.8
8.63D-06 5.29D-05
d= 0,ls=0.5,diis 373 -104.2506435058 -1.82D-06 3.56D-05 3.07D-05 208.4
2.85D-05 5.55D-05
d= 0,ls=0.5,diis 374 -104.2506515830 -8.08D-06 3.29D-05 2.47D-05 208.9
2.29D-05 4.41D-05
d= 0,ls=0.5,diis 375 -104.2506575419 -5.96D-06 3.52D-05 2.25D-05 209.5
2.54D-05 4.00D-05
d= 0,ls=0.5,diis 376 -104.2506642596 -6.72D-06 3.37D-05 2.00D-05 210.0
2.03D-05 3.56D-05
d= 0,ls=0.5,diis 377 -104.2506693393 -5.08D-06 6.08D-05 1.99D-05 210.6
2.72D-05 3.56D-05
d= 0,ls=0.5,diis 378 -104.2506756299 -6.29D-06 5.41D-05 2.06D-05 211.1
2.20D-05 3.95D-05
d= 0,ls=0.5,diis 379 -104.2506814888 -5.86D-06 4.42D-05 2.21D-05 211.7
1.77D-05 4.27D-05
d= 0,ls=0.5,diis 380 -104.2506848879 -3.40D-06 4.35D-05 2.33D-05 212.4
1.37D-05 4.88D-05
d= 0,ls=0.5,diis 381 -104.2506896733 -4.79D-06 6.02D-05 2.30D-05 213.0
5.42D-05 5.01D-05
d= 0,ls=0.5,diis 382 -104.2507051263 -1.55D-05 5.86D-05 1.25D-05 213.5
6.63D-05 2.95D-05
d= 0,ls=0.5,diis 383 -104.2507194835 -1.44D-05 4.97D-05 4.75D-06 214.1
3.47D-05 1.68D-05
d= 0,ls=0.5,diis 384 -104.2507270551 -7.57D-06 4.17D-05 4.67D-06 214.6
2.64D-05 1.95D-05
d= 0,ls=0.5,diis 385 -104.2507319959 -4.94D-06 4.36D-05 6.43D-06 215.2
2.11D-05 2.48D-05
d= 0,ls=0.5,diis 386 -104.2507386032 -6.61D-06 5.01D-05 6.39D-06 215.7
3.41D-05 2.54D-05
d= 0,ls=0.5,diis 387 -104.2507478196 -9.22D-06 5.52D-05 4.64D-06 216.3
3.95D-05 2.13D-05
d= 0,ls=0.5,diis 388 -104.2507584788 -1.07D-05 4.53D-05 4.18D-06 216.8
2.73D-05 1.76D-05
d= 0,ls=0.5,diis 389 -104.2507652016 -6.72D-06 4.84D-05 4.89D-06 217.4
2.64D-05 2.13D-05
d= 0,ls=0.5,diis 390 -104.2507732892 -8.09D-06 4.53D-05 5.02D-06 217.9
4.35D-05 2.16D-05
d= 0,ls=0.5,diis 391 -104.2507828296 -9.54D-06 4.31D-05 6.84D-06 218.5
3.44D-05 1.85D-05
d= 0,ls=0.5,diis 392 -104.2507909987 -8.17D-06 4.95D-05 8.49D-06 219.0
3.13D-05 1.98D-05
d= 0,ls=0.5,diis 393 -104.2508000457 -9.05D-06 5.82D-05 8.39D-06 219.5
3.70D-05 2.03D-05
d= 0,ls=0.5,diis 394 -104.2508112457 -1.12D-05 5.81D-05 7.69D-06 220.1
5.26D-05 1.86D-05
d= 0,ls=0.5,diis 395 -104.2508248773 -1.36D-05 6.42D-05 7.70D-06 220.6
4.79D-05 1.45D-05
d= 0,ls=0.5,diis 396 -104.2508384267 -1.35D-05 5.23D-05 7.20D-06 221.2
3.86D-05 1.37D-05
d= 0,ls=0.5,diis 397 -104.2508490600 -1.06D-05 4.72D-05 8.58D-06 221.7
3.44D-05 1.58D-05
d= 0,ls=0.5,diis 398 -104.2508585381 -9.48D-06 5.33D-05 1.03D-05 222.3
4.22D-05 1.81D-05
d= 0,ls=0.5,diis 399 -104.2508708463 -1.23D-05 4.83D-05 1.07D-05 222.8
4.65D-05 1.65D-05
d= 0,ls=0.5,diis 400 -104.2508833090 -1.25D-05 4.98D-05 1.22D-05 223.4
4.59D-05 1.50D-05
d= 0,ls=0.5,diis 401 -104.2508960399 -1.27D-05 4.90D-05 1.30D-05 223.9
3.97D-05 1.44D-05
d= 0,ls=0.5,diis 402 -104.2509072027 -1.12D-05 3.45D-05 1.39D-05 224.5
3.60D-05 1.62D-05
d= 0,ls=0.5,diis 403 -104.2509151741 -7.97D-06 3.99D-05 1.94D-05 225.0
3.98D-05 1.86D-05
d= 0,ls=0.5,diis 404 -104.2509265057 -1.13D-05 4.10D-05 1.92D-05 225.6
3.81D-05 1.67D-05
d= 0,ls=0.5,diis 405 -104.2509373714 -1.09D-05 3.70D-05 1.98D-05 226.1
3.58D-05 1.65D-05
d= 0,ls=0.5,diis 406 -104.2509470233 -9.65D-06 3.96D-05 2.19D-05 226.7
3.49D-05 1.73D-05
d= 0,ls=0.5,diis 407 -104.2509571356 -1.01D-05 5.68D-05 2.23D-05 227.2
4.90D-05 1.77D-05
d= 0,ls=0.5,diis 408 -104.2509721086 -1.50D-05 7.00D-05 1.87D-05 227.8
5.36D-05 1.34D-05
d= 0,ls=0.5,diis 409 -104.2509889212 -1.68D-05 6.75D-05 1.51D-05 228.3
5.08D-05 1.07D-05
d= 0,ls=0.5,diis 410 -104.2510048298 -1.59D-05 6.44D-05 1.49D-05 228.9
4.81D-05 1.01D-05
d= 0,ls=0.5,diis 411 -104.2510200845 -1.53D-05 4.55D-05 1.58D-05 229.4
5.26D-05 1.03D-05
d= 0,ls=0.5,diis 412 -104.2510210665 -9.82D-07 2.99D-05 3.28D-05 230.0
3.52D-05 2.22D-05
d= 0,ls=0.5,diis 413 -104.2510228934 -1.83D-06 3.65D-05 4.17D-05 230.5
3.99D-05 2.80D-05
d= 0,ls=0.5,diis 414 -104.2510191374 3.76D-06 2.20D-05 5.51D-05 231.1
2.29D-05 3.85D-05
d= 0,ls=0.5,diis 415 -104.2510203416 -1.20D-06 2.98D-05 5.69D-05 231.5
2.31D-05 3.90D-05
d= 0,ls=0.5,diis 416 -104.2510167576 3.58D-06 7.33D-05 6.89D-05 232.1
5.21D-05 4.36D-05
d= 0,ls=0.5,diis 417 -104.2510375039 -2.07D-05 4.03D-05 3.49D-05 232.6
2.88D-05 2.48D-05
d= 0,ls=0.5,diis 418 -104.2510463218 -8.82D-06 2.75D-05 3.60D-05 233.2
2.70D-05 2.52D-05
d= 0,ls=0.5,diis 419 -104.2510445218 1.80D-06 1.78D-05 5.19D-05 233.7
2.05D-05 3.53D-05
d= 0,ls=0.5,diis 420 -104.2510441861 3.36D-07 1.34D-04 5.92D-05 234.3
1.01D-04 3.96D-05
d= 0,ls=0.5,diis 421 -104.2510775738 -3.34D-05 9.59D-05 1.86D-05 234.8
5.98D-05 1.34D-05
d= 0,ls=0.5,diis 422 -104.2510971107 -1.95D-05 1.17D-04 1.65D-05 235.4
7.45D-05 1.24D-05
d= 0,ls=0.5,diis 423 -104.2511218398 -2.47D-05 1.06D-04 1.19D-05 235.9
6.73D-05 8.79D-06
d= 0,ls=0.5,diis 424 -104.2511447460 -2.29D-05 8.22D-05 1.19D-05 236.5
8.38D-05 8.40D-06
d= 0,ls=0.5,diis 425 -104.2511384416 6.30D-06 8.56D-05 4.43D-05 236.9
5.24D-05 3.27D-05
d= 0,ls=0.5,diis 426 -104.2511610357 -2.26D-05 9.46D-05 2.32D-05 237.5
5.56D-05 1.79D-05
d= 0,ls=0.5,diis 427 -104.2511830908 -2.21D-05 8.26D-05 1.70D-05 238.0
4.84D-05 1.32D-05
d= 0,ls=0.5,diis 428 -104.2512017933 -1.87D-05 5.54D-05 1.81D-05 238.6
6.46D-05 1.37D-05
d= 0,ls=0.5,diis 429 -104.2512053308 -3.54D-06 5.76D-05 3.17D-05 239.1
3.99D-05 3.22D-05
d= 0,ls=0.5,diis 430 -104.2512136968 -8.37D-06 5.29D-05 3.41D-05 239.7
3.57D-05 4.05D-05
d= 0,ls=0.5,diis 431 -104.2512188284 -5.13D-06 6.53D-05 3.94D-05 240.2
2.80D-05 5.29D-05
d= 0,ls=0.5,diis 432 -104.2512318628 -1.30D-05 4.87D-05 3.65D-05 240.7
6.15D-05 5.00D-05
d= 0,ls=0.5,diis 433 -104.2512201670 1.17D-05 2.78D-05 6.63D-05 241.3
3.43D-05 8.50D-05
d= 0,ls=0.5,diis 434 -104.2512176465 2.52D-06 1.78D-04 7.22D-05 241.8
1.56D-04 9.64D-05
d= 0,ls=0.5,diis 435 -104.2512717231 -5.41D-05 1.21D-04 1.92D-05 242.4
8.10D-05 2.79D-05
d= 0,ls=0.5,diis 436 -104.2512987728 -2.70D-05 1.11D-04 1.67D-05 242.8
7.14D-05 2.42D-05
d= 0,ls=0.5,diis 437 -104.2513245527 -2.58D-05 1.18D-04 1.57D-05 243.4
6.53D-05 2.19D-05
d= 0,ls=0.5,diis 438 -104.2513504853 -2.59D-05 1.07D-04 1.51D-05 243.9
5.57D-05 2.21D-05
d= 0,ls=0.5,diis 439 -104.2513736033 -2.31D-05 1.02D-04 1.70D-05 244.5
5.37D-05 2.54D-05
d= 0,ls=0.5,diis 440 -104.2513966069 -2.30D-05 8.40D-05 1.86D-05 245.0
4.70D-05 2.76D-05
d= 0,ls=0.5,diis 441 -104.2514134168 -1.68D-05 8.42D-05 2.61D-05 245.6
1.24D-04 3.71D-05
d= 0,ls=0.5,diis 442 -104.2513888647 2.46D-05 4.48D-05 8.60D-05 246.1
5.74D-05 1.13D-04
d= 0,ls=0.5,diis 443 -104.2513830266 5.84D-06 5.36D-05 1.01D-04 246.7
7.81D-05 1.37D-04
d= 0,ls=0.5,diis 444 -104.2513571088 2.59D-05 7.82D-05 1.51D-04 247.2
7.18D-05 1.94D-04
d= 0,ls=0.5,diis 445 -104.2513921112 -3.50D-05 7.03D-05 9.71D-05 247.8
9.40D-05 1.28D-04
d= 0,ls=0.5,diis 446 -104.2513527523 3.94D-05 7.22D-05 1.72D-04 248.3
4.50D-05 2.19D-04
d= 0,ls=0.5,diis 447 -104.2513763789 -2.36D-05 4.59D-05 1.28D-04 248.9
1.04D-05 1.75D-04
d= 0,ls=0.5,diis 448 -104.2513817221 -5.34D-06 6.64D-05 1.28D-04 249.4
4.05D-05 1.79D-04
d= 0,ls=0.5,diis 449 -104.2514023618 -2.06D-05 1.70D-04 1.08D-04 250.0
1.71D-04 1.53D-04
d= 0,ls=0.5,diis 450 -104.2514702313 -6.79D-05 1.32D-04 3.79D-05 250.5
1.10D-04 5.78D-05
d= 0,ls=0.5,diis 451 -104.2515080527 -3.78D-05 1.01D-04 2.59D-05 251.1
6.68D-05 4.13D-05
d= 0,ls=0.5,diis 452 -104.2515305559 -2.25D-05 1.45D-04 3.07D-05 251.6
1.21D-04 4.92D-05
d= 0,ls=0.5,diis 453 -104.2515738466 -4.33D-05 1.30D-04 1.48D-05 252.2
9.87D-05 2.45D-05
d= 0,ls=0.5,diis 454 -104.2516099015 -3.61D-05 1.23D-04 1.15D-05 252.7
9.13D-05 1.90D-05
d= 0,ls=0.5,diis 455 -104.2516443099 -3.44D-05 8.90D-05 1.04D-05 253.3
7.09D-05 1.66D-05
d= 0,ls=0.5,diis 456 -104.2516664901 -2.22D-05 8.45D-05 1.93D-05 253.8
6.11D-05 2.71D-05
d= 0,ls=0.5,diis 457 -104.2516885193 -2.20D-05 1.28D-04 2.56D-05 254.4
1.02D-04 3.38D-05
d= 0,ls=0.5,diis 458 -104.2517272540 -3.87D-05 1.28D-04 1.34D-05 254.9
9.98D-05 1.79D-05
d= 0,ls=0.5,diis 459 -104.2517639492 -3.67D-05 1.25D-04 1.02D-05 255.5
9.03D-05 1.28D-05
d= 0,ls=0.5,diis 460 -104.2517985716 -3.46D-05 1.61D-04 9.67D-06 256.0
1.09D-04 1.17D-05
d= 0,ls=0.5,diis 461 -104.2518383202 -3.97D-05 1.26D-04 8.80D-06 256.6
8.63D-05 1.00D-05
d= 0,ls=0.5,diis 462 -104.2518728948 -3.46D-05 1.95D-04 8.81D-06 257.1
1.29D-04 1.01D-05
d= 0,ls=0.5,diis 463 -104.2519151039 -4.22D-05 1.52D-04 1.44D-05 257.7
9.99D-05 1.28D-05
d= 0,ls=0.5,diis 464 -104.2519551654 -4.01D-05 1.94D-04 1.18D-05 258.2
1.31D-04 1.11D-05
d= 0,ls=0.5,diis 465 -104.2519965578 -4.14D-05 1.49D-04 2.33D-05 258.8
1.01D-04 2.00D-05
d= 0,ls=0.5,diis 466 -104.2520383951 -4.18D-05 1.22D-04 1.65D-05 259.3
8.77D-05 1.49D-05
d= 0,ls=0.5,diis 467 -104.2520752387 -3.68D-05 2.09D-04 1.05D-05 259.9
1.43D-04 9.47D-06
d= 0,ls=0.5,diis 468 -104.2521135119 -3.83D-05 1.90D-04 2.92D-05 260.4
1.23D-04 2.51D-05
d= 0,ls=0.5,diis 469 -104.2521532405 -3.97D-05 1.28D-04 3.94D-05 261.0
1.08D-04 3.37D-05
d= 0,ls=0.5,diis 470 -104.2521956785 -4.24D-05 3.56D-04 1.07D-05 261.5
2.61D-04 9.18D-06
d= 0,ls=0.5,diis 471 -104.2522160079 -2.03D-05 1.75D-04 1.22D-04 262.1
1.21D-04 9.63D-05
d= 0,ls=0.5,diis 472 -104.2522771290 -6.11D-05 1.75D-04 5.34D-05 262.6
1.05D-04 4.45D-05
d= 0,ls=0.5,diis 473 -104.2523196951 -4.26D-05 1.81D-04 4.96D-05 263.1
1.07D-04 4.13D-05
d= 0,ls=0.5,diis 474 -104.2523612990 -4.16D-05 3.69D-04 4.89D-05 263.7
2.79D-04 4.04D-05
d= 0,ls=0.5,diis 475 -104.2523471141 1.42D-05 2.49D-04 2.53D-04 264.2
1.63D-04 2.10D-04
d= 0,ls=0.5,diis 476 -104.2523935161 -4.64D-05 1.71D-04 2.40D-04 264.8
1.27D-04 2.06D-04
d= 0,ls=0.5,diis 477 -104.2524713939 -7.79D-05 1.50D-04 1.26D-04 265.3
1.04D-04 1.13D-04
d= 0,ls=0.5,diis 478 -104.2525271808 -5.58D-05 2.98D-04 7.63D-05 265.9
2.09D-04 6.77D-05
d= 0,ls=0.5,diis 479 -104.2525200352 7.15D-06 2.83D-04 2.27D-04 266.4
1.88D-04 1.93D-04
d= 0,ls=0.5,diis 480 -104.2525144667 5.57D-06 2.02D-04 3.59D-04 267.0
1.28D-04 3.00D-04
d= 0,ls=0.5,diis 481 -104.2525667878 -5.23D-05 1.82D-04 3.02D-04 267.5
1.10D-04 2.56D-04
d= 0,ls=0.5,diis 482 -104.2526189353 -5.21D-05 1.82D-04 2.52D-04 268.1
1.09D-04 2.13D-04
d= 0,ls=0.5,diis 483 -104.2526603534 -4.14D-05 1.70D-04 2.30D-04 268.6
1.01D-04 1.96D-04
d= 0,ls=0.5,diis 484 -104.2526980107 -3.77D-05 1.84D-04 2.12D-04 269.1
1.13D-04 1.79D-04
d= 0,ls=0.5,diis 485 -104.2527141918 -1.62D-05 1.77D-04 2.46D-04 269.6
1.07D-04 2.10D-04
d= 0,ls=0.5,diis 486 -104.2527363573 -2.22D-05 1.53D-04 2.57D-04 270.2
9.27D-05 2.20D-04
d= 0,ls=0.5,diis 487 -104.2527724577 -3.61D-05 1.49D-04 2.21D-04 270.7
8.79D-05 1.90D-04
d= 0,ls=0.5,diis 488 -104.2527995354 -2.71D-05 1.46D-04 2.08D-04 271.3
8.58D-05 1.79D-04
d= 0,ls=0.5,diis 489 -104.2528227812 -2.32D-05 1.70D-04 2.02D-04 271.8
1.04D-04 1.74D-04
d= 0,ls=0.5,diis 490 -104.2528291240 -6.34D-06 1.39D-04 2.42D-04 272.4
8.42D-05 2.07D-04
d= 0,ls=0.5,diis 491 -104.2528592270 -3.01D-05 1.39D-04 2.06D-04 273.0
8.21D-05 1.78D-04
d= 0,ls=0.5,diis 492 -104.2528784446 -1.92D-05 1.16D-04 1.99D-04 273.5
7.42D-05 1.73D-04
d= 0,ls=0.5,diis 493 -104.2529080302 -2.96D-05 1.11D-04 1.58D-04 274.1
6.73D-05 1.40D-04
d= 0,ls=0.5,diis 494 -104.2529306524 -2.26D-05 1.01D-04 1.35D-04 274.6
6.56D-05 1.19D-04
d= 0,ls=0.5,diis 495 -104.2529558186 -2.52D-05 1.18D-04 1.00D-04 275.2
6.84D-05 8.81D-05
d= 0,ls=0.5,diis 496 -104.2529632764 -7.46D-06 1.02D-04 1.14D-04 275.7
6.02D-05 9.78D-05
d= 0,ls=0.5,diis 497 -104.2529767934 -1.35D-05 1.03D-04 1.05D-04 276.3
6.08D-05 8.99D-05
d= 0,ls=0.5,diis 498 -104.2529868134 -1.00D-05 9.60D-05 1.03D-04 276.8
5.79D-05 8.84D-05
d= 0,ls=0.5,diis 499 -104.2529980534 -1.12D-05 8.04D-05 9.46D-05 277.4
5.36D-05 8.20D-05
d= 0,ls=0.5,diis 500 -104.2530143577 -1.63D-05 7.77D-05 6.98D-05 277.9
4.72D-05 6.19D-05
d= 0,ls=0.5,diis 501 -104.2530243713 -1.00D-05 7.02D-05 6.25D-05 278.5
4.46D-05 5.48D-05
d= 0,ls=0.5,diis 502 -104.2530365797 -1.22D-05 6.79D-05 4.69D-05 279.0
4.05D-05 4.09D-05
d= 0,ls=0.5,diis 503 -104.2530451220 -8.54D-06 6.32D-05 3.94D-05 279.6
3.76D-05 3.45D-05
d= 0,ls=0.5,diis 504 -104.2530532852 -8.16D-06 7.46D-05 3.13D-05 280.1
4.49D-05 2.74D-05
d= 0,ls=0.5,diis 505 -104.2530556089 -2.32D-06 6.56D-05 3.80D-05 280.7
3.88D-05 3.34D-05
d= 0,ls=0.5,diis 506 -104.2530603299 -4.72D-06 7.54D-05 3.62D-05 281.2
4.68D-05 3.20D-05
d= 0,ls=0.5,diis 507 -104.2530619537 -1.62D-06 6.44D-05 4.26D-05 281.8
3.93D-05 3.79D-05
d= 0,ls=0.5,diis 508 -104.2530665767 -4.62D-06 6.04D-05 3.94D-05 282.3
3.66D-05 3.53D-05
d= 0,ls=0.5,diis 509 -104.2530711643 -4.59D-06 7.04D-05 3.60D-05 282.9
4.46D-05 3.24D-05
d= 0,ls=0.5,diis 510 -104.2530722963 -1.13D-06 6.50D-05 4.18D-05 283.4
4.15D-05 3.75D-05
d= 0,ls=0.5,diis 511 -104.2530747822 -2.49D-06 6.40D-05 4.26D-05 283.8
4.11D-05 3.84D-05
d= 0,ls=0.5,diis 512 -104.2530766460 -1.86D-06 5.55D-05 4.47D-05 284.4
3.51D-05 4.04D-05
d= 0,ls=0.5,diis 513 -104.2530802003 -3.55D-06 4.55D-05 4.19D-05 284.9
3.24D-05 3.79D-05
d= 0,ls=0.5,diis 514 -104.2530871419 -6.94D-06 4.49D-05 2.98D-05 285.5
2.69D-05 2.71D-05
d= 0,ls=0.5,diis 515 -104.2530906572 -3.52D-06 5.07D-05 2.69D-05 286.0
3.09D-05 2.43D-05
d= 0,ls=0.5,diis 516 -104.2530927130 -2.06D-06 4.38D-05 2.68D-05 286.6
2.71D-05 2.42D-05
d= 0,ls=0.5,diis 517 -104.2530959438 -3.23D-06 3.99D-05 2.28D-05 287.1
2.53D-05 2.06D-05
d= 0,ls=0.5,diis 518 -104.2530990828 -3.14D-06 4.10D-05 1.88D-05 287.7
2.49D-05 1.70D-05
d= 0,ls=0.5,diis 519 -104.2531009900 -1.91D-06 3.66D-05 1.78D-05 288.2
2.30D-05 1.60D-05
d= 0,ls=0.5,diis 520 -104.2531034437 -2.45D-06 3.54D-05 1.47D-05 288.8
2.23D-05 1.33D-05
d= 0,ls=0.5,diis 521 -104.2531052528 -1.81D-06 2.91D-05 1.31D-05 289.3
2.21D-05 1.18D-05
d= 0,ls=0.5,diis 522 -104.2531081995 -2.95D-06 2.57D-05 8.15D-06 289.9
1.95D-05 7.36D-06
d= 0,ls=0.5,diis 523 -104.2531104391 -2.24D-06 2.39D-05 4.95D-06 290.4
1.61D-05 4.41D-06
d= 0,ls=0.5,diis 524 -104.2531119578 -1.52D-06 2.12D-05 3.28D-06 291.0
1.70D-05 2.88D-06
d= 0,ls=0.5,diis 525 -104.2531133735 -1.42D-06 2.00D-05 1.51D-06 291.5
1.27D-05 1.29D-06
d= 0,ls=0.5,diis 526 -104.2531142591 -8.86D-07 2.07D-05 9.04D-07 292.1
1.11D-05 7.24D-07
d= 0,ls=0.5,diis 527 -104.2531148427 -5.84D-07 2.56D-05 8.88D-07 292.6
1.67D-05 7.14D-07
d= 0,ls=0.5,diis 528 -104.2531150997 -2.57D-07 2.09D-05 1.67D-06 293.2
1.27D-05 1.43D-06
d= 0,ls=0.5,diis 529 -104.2531155792 -4.79D-07 2.65D-05 1.65D-06 293.7
1.91D-05 1.44D-06
d= 0,ls=0.5,diis 530 -104.2531156150 -3.59D-08 2.24D-05 2.87D-06 294.3
1.55D-05 2.55D-06
d= 0,ls=0.5,diis 531 -104.2531159160 -3.01D-07 2.26D-05 3.18D-06 294.8
1.52D-05 2.88D-06
d= 0,ls=0.5,diis 532 -104.2531161825 -2.66D-07 2.08D-05 3.61D-06 295.4
1.42D-05 3.26D-06
d= 0,ls=0.5,diis 533 -104.2531165132 -3.31D-07 1.87D-05 3.76D-06 295.9
1.28D-05 3.43D-06
d= 0,ls=0.5,diis 534 -104.2531169662 -4.53D-07 1.88D-05 3.53D-06 296.5
1.23D-05 3.24D-06
d= 0,ls=0.5,diis 535 -104.2531173702 -4.04D-07 1.82D-05 3.45D-06 297.0
1.17D-05 3.12D-06
d= 0,ls=0.5,diis 536 -104.2531179064 -5.36D-07 1.72D-05 3.02D-06 297.6
1.87D-05 2.62D-06
d= 0,ls=0.5,diis 537 -104.2531190248 -1.12D-06 1.29D-05 8.31D-07 298.0
1.08D-05 7.34D-07
d= 0,ls=0.5,diis 538 -104.2531194740 -4.49D-07 1.57D-05 4.42D-07 298.6
1.08D-05 3.63D-07
d= 0,ls=0.5,diis 539 -104.2531196242 -1.50D-07 1.94D-05 7.41D-07 299.1
1.48D-05 6.32D-07
d= 0,ls=0.5,diis 540 -104.2531195744 4.97D-08 1.50D-05 1.54D-06 299.7
1.10D-05 1.32D-06
d= 0,ls=0.5,diis 541 -104.2531197479 -1.73D-07 1.30D-05 1.61D-06 300.2
9.67D-06 1.40D-06
d= 0,ls=0.5,diis 542 -104.2531200061 -2.58D-07 1.41D-05 1.43D-06 300.8
1.06D-05 1.25D-06
d= 0,ls=0.5,diis 543 -104.2531201314 -1.25D-07 1.28D-05 1.63D-06 301.3
9.97D-06 1.41D-06
d= 0,ls=0.5,diis 544 -104.2531202996 -1.68D-07 1.27D-05 1.64D-06 301.9
9.90D-06 1.44D-06
d= 0,ls=0.5,diis 545 -104.2531204583 -1.59D-07 1.01D-05 1.67D-06 302.5
9.07D-06 1.47D-06
d= 0,ls=0.5,diis 546 -104.2531208397 -3.81D-07 1.28D-05 1.06D-06 303.0
9.38D-06 9.41D-07
d= 0,ls=0.5,diis 547 -104.2531209707 -1.31D-07 1.37D-05 1.19D-06 303.6
1.05D-05 1.00D-06
d= 0,ls=0.5,diis 548 -104.2531210223 -5.16D-08 1.04D-05 1.46D-06 304.1
8.89D-06 1.22D-06
d= 0,ls=0.5,diis 549 -104.2531212978 -2.76D-07 9.04D-06 1.05D-06 304.6
8.41D-06 8.99D-07
Total DFT energy = -104.253121573699
One electron energy = -180.343773124150
Coulomb energy = 86.588087691905
Exchange-Corr. energy = -10.497436141453
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000028536
Total iterative time = 304.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.580000D+00
MO Center= 1.3D-06, 7.9D-07, -1.2D-06, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.005079 1 Ir s 2 0.916038 1 Ir s
4 -0.354821 1 Ir s 1 -0.326670 1 Ir s
Vector 2 Occ=1.000000D+00 E=-1.966272D+00
MO Center= -4.7D-08, 5.6D-07, -2.4D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.415328 1 Ir px 7 0.373567 1 Ir px
12 -0.250124 1 Ir pz 9 -0.224933 1 Ir pz
13 0.102248 1 Ir px 11 -0.092189 1 Ir py
8 -0.082907 1 Ir py 15 -0.061359 1 Ir pz
Vector 3 Occ=1.000000D+00 E=-1.964921D+00
MO Center= 7.6D-07, -5.9D-07, -5.4D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471830 1 Ir py 8 0.424312 1 Ir py
12 -0.144164 1 Ir pz 9 -0.129641 1 Ir pz
14 0.115678 1 Ir py 15 -0.035323 1 Ir pz
Vector 4 Occ=1.000000D+00 E=-1.938967D+00
MO Center= 8.2D-07, 3.5D-07, -8.6D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.401398 1 Ir pz 9 0.360642 1 Ir pz
10 0.266490 1 Ir px 7 0.239477 1 Ir px
11 0.112503 1 Ir py 8 0.101083 1 Ir py
15 0.096299 1 Ir pz 13 0.064171 1 Ir px
14 0.027007 1 Ir py
Vector 5 Occ=1.000000D+00 E=-2.581110D-01
MO Center= 5.5D-07, -6.9D-07, -7.0D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.625928 1 Ir d 2 28 0.335395 1 Ir d 2
21 -0.154307 1 Ir d 0 33 0.146083 1 Ir d 2
22 0.115466 1 Ir d 1 20 0.083579 1 Ir d -1
26 -0.081608 1 Ir d 0 27 0.063255 1 Ir d 1
25 0.045391 1 Ir d -1 31 -0.035486 1 Ir d 0
Vector 6 Occ=1.000000D+00 E=-2.576237D-01
MO Center= 1.3D-06, -1.1D-06, -1.5D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.504377 1 Ir d -1 19 -0.292406 1 Ir d -2
21 -0.271855 1 Ir d 0 25 0.269050 1 Ir d -1
24 -0.158514 1 Ir d -2 26 -0.144974 1 Ir d 0
23 -0.131526 1 Ir d 2 30 0.117284 1 Ir d -1
22 -0.077953 1 Ir d 1 28 -0.070135 1 Ir d 2
Vector 7 Occ=1.000000D+00 E=-2.281512D-01
MO Center= 2.0D-06, -9.7D-07, -3.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.458404 1 Ir d 1 21 0.389208 1 Ir d 0
27 0.248202 1 Ir d 1 26 0.208976 1 Ir d 0
20 0.206470 1 Ir d -1 32 0.121617 1 Ir d 1
19 -0.115230 1 Ir d -2 25 0.111360 1 Ir d -1
5 0.108844 1 Ir s 31 0.101405 1 Ir d 0
Vector 8 Occ=1.000000D+00 E=-2.273756D-01
MO Center= -3.8D-07, -1.0D-06, -1.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.561807 1 Ir d -2 24 0.303941 1 Ir d -2
20 0.260262 1 Ir d -1 29 0.148695 1 Ir d -2
25 0.138510 1 Ir d -1 22 0.137585 1 Ir d 1
21 -0.135557 1 Ir d 0 27 0.074353 1 Ir d 1
26 -0.072037 1 Ir d 0 23 -0.071171 1 Ir d 2
Vector 9 Occ=1.000000D+00 E=-2.258421D-01
MO Center= 2.3D-06, -1.8D-06, -2.1D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.507826 1 Ir s 3 -0.364530 1 Ir s
21 -0.339024 1 Ir d 0 22 0.279572 1 Ir d 1
6 0.266046 1 Ir s 2 0.231153 1 Ir s
20 -0.207496 1 Ir d -1 26 -0.184252 1 Ir d 0
27 0.153464 1 Ir d 1 4 -0.151076 1 Ir s
Vector 10 Occ=0.000000D+00 E=-2.011576D-01
MO Center= 5.4D-06, -1.0D-06, -1.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.559675 1 Ir s 3 -0.401839 1 Ir s
6 0.382172 1 Ir s 22 -0.318527 1 Ir d 1
2 0.259236 1 Ir s 21 0.219395 1 Ir d 0
4 -0.191926 1 Ir s 27 -0.160717 1 Ir d 1
20 0.139890 1 Ir d -1 26 0.110854 1 Ir d 0
Vector 11 Occ=0.000000D+00 E=-3.032729D-02
MO Center= -3.4D-06, 1.5D-06, 1.2D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.809617 1 Ir px 18 -0.461358 1 Ir pz
10 -0.208093 1 Ir px 17 -0.172765 1 Ir py
13 0.171369 1 Ir px 12 0.118703 1 Ir pz
15 -0.097899 1 Ir pz 7 -0.086476 1 Ir px
9 0.049305 1 Ir pz 11 0.044442 1 Ir py
Vector 12 Occ=0.000000D+00 E=-2.942314D-02
MO Center= 5.1D-06, -3.9D-06, -2.8D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.906903 1 Ir py 18 -0.274890 1 Ir pz
11 -0.231939 1 Ir py 14 0.190230 1 Ir py
8 -0.096532 1 Ir py 12 0.070315 1 Ir pz
15 -0.057685 1 Ir pz 16 0.036880 1 Ir px
9 0.029262 1 Ir pz
Vector 13 Occ=0.000000D+00 E=-1.822984D-02
MO Center= 7.1D-06, 6.1D-07, -6.6D-07, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.787901 1 Ir pz 16 0.495815 1 Ir px
17 0.218676 1 Ir py 12 -0.188944 1 Ir pz
15 0.145508 1 Ir pz 10 -0.118764 1 Ir px
13 0.091300 1 Ir px 9 -0.080324 1 Ir pz
11 -0.052431 1 Ir py 7 -0.050516 1 Ir px
Vector 14 Occ=0.000000D+00 E= 1.270053D-01
MO Center= 6.9D-06, 3.2D-06, -6.4D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.320484 1 Ir s 6 -1.923216 1 Ir s
4 -0.601880 1 Ir s 3 -0.317416 1 Ir s
2 0.263628 1 Ir s 1 -0.089269 1 Ir s
32 -0.034087 1 Ir d 1
Vector 15 Occ=0.000000D+00 E= 2.549101D-01
MO Center= -6.7D-06, -1.8D-07, 1.5D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.135588 1 Ir d 2 28 -0.416206 1 Ir d 2
23 -0.278969 1 Ir d 2 32 0.262373 1 Ir d 1
31 -0.203402 1 Ir d 0 30 0.187238 1 Ir d -1
27 -0.097285 1 Ir d 1 26 0.073165 1 Ir d 0
25 -0.069408 1 Ir d -1 22 -0.065124 1 Ir d 1
Vector 16 Occ=0.000000D+00 E= 2.551747D-01
MO Center= -3.8D-06, 5.9D-07, 5.8D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.860154 1 Ir d -1 29 -0.642046 1 Ir d -2
31 -0.459465 1 Ir d 0 25 -0.314269 1 Ir d -1
24 0.237620 1 Ir d -2 33 -0.214631 1 Ir d 2
20 -0.210825 1 Ir d -1 26 0.167770 1 Ir d 0
32 -0.168370 1 Ir d 1 19 0.158797 1 Ir d -2
Vector 17 Occ=0.000000D+00 E= 2.625343D-01
MO Center= -4.3D-06, 2.0D-06, 7.0D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.832733 1 Ir d 0 32 0.721299 1 Ir d 1
30 0.438761 1 Ir d -1 26 -0.315268 1 Ir d 0
27 -0.273747 1 Ir d 1 21 -0.206594 1 Ir d 0
22 -0.179326 1 Ir d 1 25 -0.166613 1 Ir d -1
29 -0.164779 1 Ir d -2 20 -0.109074 1 Ir d -1
Vector 18 Occ=0.000000D+00 E= 2.628619D-01
MO Center= -9.4D-07, -1.1D-06, -3.3D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.970467 1 Ir d -2 30 0.555189 1 Ir d -1
24 -0.369256 1 Ir d -2 31 -0.328894 1 Ir d 0
19 -0.241495 1 Ir d -2 32 0.241874 1 Ir d 1
25 -0.208557 1 Ir d -1 33 -0.161879 1 Ir d 2
20 -0.137064 1 Ir d -1 26 0.123664 1 Ir d 0
Vector 19 Occ=0.000000D+00 E= 2.715142D-01
MO Center= -3.1D-07, 4.8D-07, 2.7D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.874595 1 Ir d 1 31 -0.622053 1 Ir d 0
30 -0.404804 1 Ir d -1 27 -0.331218 1 Ir d 1
33 -0.257966 1 Ir d 2 29 -0.240230 1 Ir d -2
26 0.235616 1 Ir d 0 22 -0.218322 1 Ir d 1
21 0.155229 1 Ir d 0 25 0.153365 1 Ir d -1
Vector 20 Occ=0.000000D+00 E= 5.398026D-01
MO Center= -5.9D-06, 2.7D-06, 2.9D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.549799 1 Ir px 10 -0.900463 1 Ir px
15 -0.895378 1 Ir pz 16 -0.551370 1 Ir px
12 0.520164 1 Ir pz 14 -0.334504 1 Ir py
18 0.318580 1 Ir pz 7 -0.231921 1 Ir px
11 0.194333 1 Ir py 9 0.133960 1 Ir pz
Vector 21 Occ=0.000000D+00 E= 5.414600D-01
MO Center= 2.0D-06, -1.4D-06, -1.2D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.741125 1 Ir py 11 -1.011617 1 Ir py
17 -0.618473 1 Ir py 15 -0.529133 1 Ir pz
12 0.307426 1 Ir pz 8 -0.260505 1 Ir py
18 0.187959 1 Ir pz 9 0.079165 1 Ir pz
13 0.070099 1 Ir px 10 -0.040732 1 Ir px
Vector 22 Occ=0.000000D+00 E= 5.642533D-01
MO Center= 3.3D-06, 1.4D-06, -1.8D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.496490 1 Ir pz 13 0.954393 1 Ir px
12 -0.870501 1 Ir pz 10 -0.555234 1 Ir px
18 -0.521321 1 Ir pz 14 0.416357 1 Ir py
16 -0.332446 1 Ir px 11 -0.242198 1 Ir py
9 -0.223887 1 Ir pz 17 -0.145041 1 Ir py
Vector 23 Occ=0.000000D+00 E= 1.225014D+00
MO Center= 1.2D-06, -1.2D-06, -5.1D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.677637 1 Ir f 3 39 0.555074 1 Ir f 2
36 0.358589 1 Ir f -1 34 0.220961 1 Ir f -3
35 -0.200552 1 Ir f -2 38 -0.114298 1 Ir f 1
37 0.040426 1 Ir f 0 15 0.026583 1 Ir pz
Vector 24 Occ=0.000000D+00 E= 1.230154D+00
MO Center= 1.6D-06, -1.3D-06, -5.7D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.738784 1 Ir f -3 35 -0.471749 1 Ir f -2
39 -0.343295 1 Ir f 2 38 -0.227411 1 Ir f 1
40 -0.186242 1 Ir f 3 37 -0.127037 1 Ir f 0
36 0.106107 1 Ir f -1
Vector 25 Occ=0.000000D+00 E= 1.237625D+00
MO Center= 6.7D-07, -8.8D-07, -6.5D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.580534 1 Ir f 3 39 -0.502229 1 Ir f 2
38 -0.496763 1 Ir f 1 36 -0.334909 1 Ir f -1
34 -0.201678 1 Ir f -3 37 -0.104468 1 Ir f 0
Vector 26 Occ=0.000000D+00 E= 1.237945D+00
MO Center= 3.8D-07, -1.2D-06, -1.5D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.644402 1 Ir f -1 37 -0.520922 1 Ir f 0
34 -0.461496 1 Ir f -3 35 -0.228924 1 Ir f -2
39 -0.170666 1 Ir f 2 40 -0.102721 1 Ir f 3
38 -0.090897 1 Ir f 1
Vector 27 Occ=0.000000D+00 E= 1.257693D+00
MO Center= 6.9D-07, -9.9D-07, -2.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.770609 1 Ir f 0 36 0.456392 1 Ir f -1
39 -0.413384 1 Ir f 2 34 -0.098749 1 Ir f -3
38 0.089582 1 Ir f 1 40 0.087666 1 Ir f 3
35 -0.036486 1 Ir f -2
Vector 28 Occ=0.000000D+00 E= 1.258751D+00
MO Center= -1.5D-07, -1.2D-06, -7.5D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.676494 1 Ir f -2 34 0.368701 1 Ir f -3
38 0.320575 1 Ir f 1 37 -0.299290 1 Ir f 0
39 -0.285787 1 Ir f 2 36 0.270803 1 Ir f -1
40 0.242708 1 Ir f 3
Vector 29 Occ=0.000000D+00 E= 1.273745D+00
MO Center= 2.9D-07, -1.4D-06, -1.8D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.754243 1 Ir f 1 35 -0.474881 1 Ir f -2
40 0.303118 1 Ir f 3 36 -0.225588 1 Ir f -1
39 -0.199723 1 Ir f 2 37 -0.128033 1 Ir f 0
34 -0.077073 1 Ir f -3 15 -0.037270 1 Ir pz
Vector 30 Occ=0.000000D+00 E= 1.305859D+00
MO Center= -5.6D-06, 1.2D-06, 2.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.654304 1 Ir d 2 23 -1.107132 1 Ir d 2
33 -0.786936 1 Ir d 2 26 -0.344038 1 Ir d 0
27 0.341040 1 Ir d 1 25 0.243251 1 Ir d -1
21 0.229416 1 Ir d 0 22 -0.228940 1 Ir d 1
20 -0.163265 1 Ir d -1 31 0.163704 1 Ir d 0
Vector 31 Occ=0.000000D+00 E= 1.306240D+00
MO Center= -3.9D-06, 1.7D-06, 5.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.298314 1 Ir d -1 20 -0.868197 1 Ir d -1
24 -0.841637 1 Ir d -2 26 -0.697911 1 Ir d 0
30 -0.617569 1 Ir d -1 19 0.564482 1 Ir d -2
21 0.466644 1 Ir d 0 29 0.400279 1 Ir d -2
31 0.331981 1 Ir d 0 28 -0.323779 1 Ir d 2
Vector 32 Occ=0.000000D+00 E= 1.326667D+00
MO Center= -4.5D-06, 2.6D-06, 7.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.190597 1 Ir d 0 27 1.060111 1 Ir d 1
21 -0.800666 1 Ir d 0 22 -0.713342 1 Ir d 1
25 0.645942 1 Ir d -1 31 -0.563006 1 Ir d 0
32 -0.501333 1 Ir d 1 20 -0.434688 1 Ir d -1
30 -0.305441 1 Ir d -1 24 -0.240679 1 Ir d -2
Vector 33 Occ=0.000000D+00 E= 1.327201D+00
MO Center= -2.2D-06, 5.1D-07, 1.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.460231 1 Ir d -2 19 -0.983006 1 Ir d -2
25 0.723632 1 Ir d -1 29 -0.690411 1 Ir d -2
20 -0.485700 1 Ir d -1 26 -0.434542 1 Ir d 0
27 0.363186 1 Ir d 1 30 -0.342190 1 Ir d -1
21 0.291735 1 Ir d 0 22 -0.244505 1 Ir d 1
Vector 34 Occ=0.000000D+00 E= 1.337932D+00
MO Center= -1.5D-06, 1.6D-06, 4.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.266214 1 Ir d 1 26 -0.902859 1 Ir d 0
22 -0.849673 1 Ir d 1 21 0.605850 1 Ir d 0
32 -0.598398 1 Ir d 1 25 -0.587950 1 Ir d -1
31 0.426646 1 Ir d 0 20 0.394552 1 Ir d -1
28 -0.376110 1 Ir d 2 24 -0.347268 1 Ir d -2
Vector 35 Occ=0.000000D+00 E= 1.819730D+00
MO Center= 2.4D-07, 1.7D-07, -2.0D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.609441 1 Ir s 3 -4.168595 1 Ir s
5 -2.217049 1 Ir s 2 1.320519 1 Ir s
6 0.846003 1 Ir s 1 -0.426305 1 Ir s
Vector 36 Occ=0.000000D+00 E= 2.860762D+01
MO Center= -4.5D-08, 1.5D-08, 2.9D-08, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.215305 1 Ir px 7 -2.186840 1 Ir px
12 -1.907720 1 Ir pz 13 -1.453164 1 Ir px
9 1.297498 1 Ir pz 15 0.862201 1 Ir pz
11 -0.708580 1 Ir py 8 0.481928 1 Ir py
14 0.320245 1 Ir py 16 0.207745 1 Ir px
Vector 37 Occ=0.000000D+00 E= 2.860871D+01
MO Center= -8.4D-10, -8.3D-10, 3.4D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.636836 1 Ir py 8 -2.473527 1 Ir py
14 -1.643668 1 Ir py 12 -1.110292 1 Ir pz
9 0.755143 1 Ir pz 15 0.501797 1 Ir pz
17 0.234973 1 Ir py 10 0.142713 1 Ir px
7 -0.097064 1 Ir px 18 -0.071735 1 Ir pz
Vector 38 Occ=0.000000D+00 E= 2.862826D+01
MO Center= 8.8D-09, 9.0D-09, 1.7D-08, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.099532 1 Ir pz 9 -2.108136 1 Ir pz
10 2.029993 1 Ir px 15 -1.400665 1 Ir pz
7 -1.380702 1 Ir px 13 -0.917342 1 Ir px
11 0.866597 1 Ir py 8 -0.589414 1 Ir py
14 -0.391611 1 Ir py 18 0.200183 1 Ir pz
Vector 39 Occ=0.000000D+00 E= 5.762472D+01
MO Center= -2.0D-08, -1.5D-08, 1.6D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.460998 1 Ir s 1 -2.123280 1 Ir s
3 -2.074208 1 Ir s 4 1.384497 1 Ir s
5 -0.446350 1 Ir s 6 0.162651 1 Ir s
Vector 40 Occ=0.000000D+00 E= 3.624884D+02
MO Center= 8.6D-13, 1.5D-11, 6.0D-12, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.981744 1 Ir s 2 -1.399256 1 Ir s
3 0.663893 1 Ir s 4 -0.433562 1 Ir s
5 0.139162 1 Ir s 6 -0.050797 1 Ir s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.548904D+00
MO Center= 1.2D-06, 7.4D-07, -1.2D-06, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.015397 1 Ir s 2 -0.919347 1 Ir s
4 0.344746 1 Ir s 1 0.327659 1 Ir s
Vector 2 Occ=1.000000D+00 E=-1.925466D+00
MO Center= 8.0D-07, 2.3D-07, -7.4D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.406192 1 Ir pz 9 0.367135 1 Ir pz
10 0.249796 1 Ir px 7 0.225800 1 Ir px
11 0.112614 1 Ir py 15 0.105149 1 Ir pz
8 0.101786 1 Ir py 13 0.064867 1 Ir px
14 0.029161 1 Ir py
Vector 3 Occ=1.000000D+00 E=-1.917522D+00
MO Center= -5.7D-08, 3.2D-07, -3.1D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.425376 1 Ir px 7 0.382984 1 Ir px
12 -0.237081 1 Ir pz 9 -0.213431 1 Ir pz
13 0.100509 1 Ir px 11 -0.089067 1 Ir py
8 -0.080184 1 Ir py 15 -0.055826 1 Ir pz
Vector 4 Occ=1.000000D+00 E=-1.916666D+00
MO Center= 7.7D-07, -7.6D-07, -5.2D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.473402 1 Ir py 8 0.426263 1 Ir py
12 -0.143156 1 Ir pz 9 -0.128899 1 Ir pz
14 0.111974 1 Ir py 15 -0.033846 1 Ir pz
Vector 5 Occ=1.000000D+00 E=-2.372949D-01
MO Center= -3.5D-06, -2.3D-06, -8.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.407840 1 Ir s 22 -0.407269 1 Ir d 1
3 -0.284737 1 Ir s 21 0.277148 1 Ir d 0
27 -0.234416 1 Ir d 1 6 0.212430 1 Ir s
2 0.181715 1 Ir s 20 0.177304 1 Ir d -1
26 0.159664 1 Ir d 0 4 -0.125589 1 Ir s
Vector 6 Occ=1.000000D+00 E=-2.144707D-01
MO Center= 1.2D-06, -8.7D-07, -3.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.430599 1 Ir d 0 22 0.389678 1 Ir d 1
20 0.250109 1 Ir d -1 26 0.239139 1 Ir d 0
27 0.214526 1 Ir d 1 25 0.137652 1 Ir d -1
31 0.130680 1 Ir d 0 32 0.116952 1 Ir d 1
19 -0.085350 1 Ir d -2 30 0.075112 1 Ir d -1
Vector 7 Occ=1.000000D+00 E=-2.135763D-01
MO Center= -5.0D-07, -7.8D-07, -1.2D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.567644 1 Ir d -2 24 0.311344 1 Ir d -2
20 0.209422 1 Ir d -1 29 0.170222 1 Ir d -2
22 0.141373 1 Ir d 1 21 -0.132864 1 Ir d 0
25 0.119631 1 Ir d -1 27 0.077507 1 Ir d 1
26 -0.075527 1 Ir d 0 30 0.065838 1 Ir d -1
Vector 8 Occ=1.000000D+00 E=-1.978140D-01
MO Center= 3.3D-06, -1.2D-06, -1.0D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.582956 1 Ir s 6 0.475040 1 Ir s
3 -0.427090 1 Ir s 2 0.280734 1 Ir s
22 0.240165 1 Ir d 1 4 -0.223426 1 Ir s
21 -0.165475 1 Ir d 0 27 0.125222 1 Ir d 1
20 -0.113577 1 Ir d -1 1 -0.095105 1 Ir s
Vector 9 Occ=0.000000D+00 E=-1.874896D-01
MO Center= 2.0D-06, -6.7D-07, -3.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.502519 1 Ir d -1 21 -0.272110 1 Ir d 0
25 0.267377 1 Ir d -1 19 -0.255830 1 Ir d -2
30 0.163132 1 Ir d -1 26 -0.144929 1 Ir d 0
24 -0.130707 1 Ir d -2 23 -0.126128 1 Ir d 2
31 -0.088411 1 Ir d 0 29 -0.079038 1 Ir d -2
Vector 10 Occ=0.000000D+00 E=-1.869400D-01
MO Center= 3.8D-06, -9.6D-08, -1.2D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.611347 1 Ir d 2 28 0.322381 1 Ir d 2
33 0.196789 1 Ir d 2 21 -0.158038 1 Ir d 0
22 0.093650 1 Ir d 1 26 -0.086409 1 Ir d 0
20 0.071913 1 Ir d -1 31 -0.052932 1 Ir d 0
27 0.046220 1 Ir d 1 25 0.036171 1 Ir d -1
Vector 11 Occ=0.000000D+00 E=-4.042970D-02
MO Center= 1.0D-05, 2.6D-06, 7.1D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.784535 1 Ir pz 16 0.493277 1 Ir px
17 0.217925 1 Ir py 12 -0.196403 1 Ir pz
15 0.155324 1 Ir pz 10 -0.123460 1 Ir px
13 0.097600 1 Ir px 9 -0.082392 1 Ir pz
11 -0.054553 1 Ir py 7 -0.051804 1 Ir px
Vector 12 Occ=0.000000D+00 E=-2.720438D-02
MO Center= 4.0D-06, -3.2D-06, -9.0D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.922651 1 Ir py 18 -0.271259 1 Ir pz
11 -0.210907 1 Ir py 14 0.153412 1 Ir py
8 -0.090976 1 Ir py 12 0.062011 1 Ir pz
15 -0.045110 1 Ir pz 9 0.026748 1 Ir pz
Vector 13 Occ=0.000000D+00 E=-2.719384D-02
MO Center= -1.9D-06, 4.9D-07, -1.1D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.822512 1 Ir px 18 -0.472623 1 Ir pz
10 -0.187857 1 Ir px 17 -0.160182 1 Ir py
13 0.136566 1 Ir px 12 0.107973 1 Ir pz
7 -0.081059 1 Ir px 15 -0.078531 1 Ir pz
9 0.046578 1 Ir pz 11 0.036590 1 Ir py
Vector 14 Occ=0.000000D+00 E= 1.259155D-01
MO Center= 5.8D-06, 2.4D-06, -5.7D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.355077 1 Ir s 6 -1.913573 1 Ir s
4 -0.638753 1 Ir s 3 -0.304565 1 Ir s
2 0.263959 1 Ir s 1 -0.089454 1 Ir s
32 0.040648 1 Ir d 1 31 -0.028203 1 Ir d 0
Vector 15 Occ=0.000000D+00 E= 2.525230D-01
MO Center= -8.6D-07, 5.3D-07, 3.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.897991 1 Ir d 1 31 -0.599418 1 Ir d 0
30 -0.387184 1 Ir d -1 27 -0.347123 1 Ir d 1
29 -0.250541 1 Ir d -2 33 -0.239736 1 Ir d 2
22 -0.230615 1 Ir d 1 26 0.231687 1 Ir d 0
21 0.153964 1 Ir d 0 25 0.149699 1 Ir d -1
Vector 16 Occ=0.000000D+00 E= 2.562504D-01
MO Center= -3.7D-06, 2.0D-06, 7.0D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.852383 1 Ir d 0 32 0.688854 1 Ir d 1
30 0.448648 1 Ir d -1 26 -0.333811 1 Ir d 0
27 -0.268557 1 Ir d 1 21 -0.220116 1 Ir d 0
22 -0.177348 1 Ir d 1 25 -0.174789 1 Ir d -1
29 -0.149785 1 Ir d -2 33 -0.119280 1 Ir d 2
Vector 17 Occ=0.000000D+00 E= 2.566285D-01
MO Center= -8.7D-07, -1.2D-06, -2.4D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.973929 1 Ir d -2 30 0.543968 1 Ir d -1
24 -0.379156 1 Ir d -2 31 -0.332675 1 Ir d 0
19 -0.250432 1 Ir d -2 32 0.241344 1 Ir d 1
25 -0.215650 1 Ir d -1 33 -0.160511 1 Ir d 2
20 -0.141584 1 Ir d -1 26 0.131665 1 Ir d 0
Vector 18 Occ=0.000000D+00 E= 2.674461D-01
MO Center= -3.5D-06, 4.1D-07, 5.4D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.865935 1 Ir d -1 29 -0.634572 1 Ir d -2
31 -0.460922 1 Ir d 0 25 -0.344152 1 Ir d -1
24 0.247860 1 Ir d -2 20 -0.224843 1 Ir d -1
33 -0.216068 1 Ir d 2 26 0.183320 1 Ir d 0
32 -0.169035 1 Ir d 1 19 0.163260 1 Ir d -2
Vector 19 Occ=0.000000D+00 E= 2.677544D-01
MO Center= -5.7D-06, -3.4D-07, 1.3D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.138464 1 Ir d 2 28 -0.450700 1 Ir d 2
23 -0.294831 1 Ir d 2 32 0.263764 1 Ir d 1
30 0.206246 1 Ir d -1 31 -0.171856 1 Ir d 0
27 -0.102166 1 Ir d 1 25 -0.080255 1 Ir d -1
26 0.070498 1 Ir d 0 22 -0.067557 1 Ir d 1
Vector 20 Occ=0.000000D+00 E= 5.423125D-01
MO Center= 3.0D-06, 1.4D-06, 4.0D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.500547 1 Ir pz 13 0.944901 1 Ir px
12 -0.874960 1 Ir pz 10 -0.550992 1 Ir px
18 -0.528385 1 Ir pz 14 0.416906 1 Ir py
16 -0.332691 1 Ir px 11 -0.243097 1 Ir py
9 -0.224943 1 Ir pz 17 -0.146801 1 Ir py
Vector 21 Occ=0.000000D+00 E= 5.684514D-01
MO Center= -5.4D-06, 2.3D-06, 2.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.558991 1 Ir px 10 -0.907942 1 Ir px
15 -0.888001 1 Ir pz 16 -0.534874 1 Ir px
12 0.517139 1 Ir pz 14 -0.337442 1 Ir py
18 0.304696 1 Ir pz 7 -0.232471 1 Ir px
11 0.196516 1 Ir py 9 0.132394 1 Ir pz
Vector 22 Occ=0.000000D+00 E= 5.684993D-01
MO Center= 1.8D-06, -1.1D-06, -8.7D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.744865 1 Ir py 11 -1.016247 1 Ir py
17 -0.598751 1 Ir py 15 -0.531852 1 Ir pz
12 0.309759 1 Ir pz 8 -0.260191 1 Ir py
18 0.182508 1 Ir pz 9 0.079307 1 Ir pz
13 0.074731 1 Ir px 10 -0.043526 1 Ir px
Vector 23 Occ=0.000000D+00 E= 1.250487D+00
MO Center= 5.0D-07, -9.5D-07, -9.1D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.761068 1 Ir f 1 35 -0.488640 1 Ir f -2
40 0.326964 1 Ir f 3 36 -0.185344 1 Ir f -1
39 -0.150346 1 Ir f 2 37 -0.118188 1 Ir f 0
34 -0.058866 1 Ir f -3 15 0.039387 1 Ir pz
13 0.026717 1 Ir px
Vector 24 Occ=0.000000D+00 E= 1.261614D+00
MO Center= 1.6D-06, -7.3D-07, -1.8D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.755316 1 Ir f 0 39 -0.470285 1 Ir f 2
36 0.413316 1 Ir f -1 40 0.138778 1 Ir f 3
34 -0.124746 1 Ir f -3 38 0.036576 1 Ir f 1
13 0.032270 1 Ir px 35 -0.029912 1 Ir f -2
Vector 25 Occ=0.000000D+00 E= 1.262109D+00
MO Center= -3.4D-07, -1.5D-06, -3.8D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.663987 1 Ir f -2 37 -0.339193 1 Ir f 0
36 0.323083 1 Ir f -1 38 0.316658 1 Ir f 1
34 0.312379 1 Ir f -3 39 -0.291000 1 Ir f 2
40 0.238197 1 Ir f 3 14 -0.035668 1 Ir py
Vector 26 Occ=0.000000D+00 E= 1.286845D+00
MO Center= 1.5D-06, -2.1D-06, -1.5D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.624555 1 Ir f -1 37 -0.493714 1 Ir f 0
34 -0.477485 1 Ir f -3 35 -0.290758 1 Ir f -2
39 -0.147021 1 Ir f 2 40 -0.131247 1 Ir f 3
38 -0.120838 1 Ir f 1
Vector 27 Occ=0.000000D+00 E= 1.287286D+00
MO Center= 1.5D-06, -1.9D-06, -1.3D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.575416 1 Ir f 3 38 -0.479105 1 Ir f 1
39 -0.464943 1 Ir f 2 36 -0.384123 1 Ir f -1
34 -0.194692 1 Ir f -3 37 -0.193634 1 Ir f 0
Vector 28 Occ=0.000000D+00 E= 1.292159D+00
MO Center= 3.2D-06, -2.6D-06, -1.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.753444 1 Ir f -3 35 -0.453083 1 Ir f -2
39 -0.347597 1 Ir f 2 38 -0.217515 1 Ir f 1
40 -0.180089 1 Ir f 3 37 -0.123968 1 Ir f 0
36 0.105360 1 Ir f -1
Vector 29 Occ=0.000000D+00 E= 1.307100D+00
MO Center= 3.4D-06, -3.3D-06, -2.6D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.660452 1 Ir f 3 39 0.559080 1 Ir f 2
36 0.375877 1 Ir f -1 34 0.222656 1 Ir f -3
35 -0.171040 1 Ir f -2 38 -0.164295 1 Ir f 1
37 0.059037 1 Ir f 0 15 -0.036717 1 Ir pz
13 -0.026123 1 Ir px
Vector 30 Occ=0.000000D+00 E= 1.318772D+00
MO Center= -2.1D-06, 2.3D-06, 4.5D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.297086 1 Ir d 1 22 -0.878300 1 Ir d 1
26 -0.871980 1 Ir d 0 32 -0.614418 1 Ir d 1
21 0.590456 1 Ir d 0 25 -0.562295 1 Ir d -1
31 0.413061 1 Ir d 0 20 0.380800 1 Ir d -1
24 -0.361545 1 Ir d -2 28 -0.346417 1 Ir d 2
Vector 31 Occ=0.000000D+00 E= 1.327424D+00
MO Center= -5.2D-06, 3.6D-06, 6.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.190035 1 Ir d 0 27 1.039449 1 Ir d 1
21 -0.806332 1 Ir d 0 22 -0.703333 1 Ir d 1
25 0.678883 1 Ir d -1 31 -0.562318 1 Ir d 0
32 -0.491181 1 Ir d 1 20 -0.459302 1 Ir d -1
30 -0.320813 1 Ir d -1 24 -0.226355 1 Ir d -2
Vector 32 Occ=0.000000D+00 E= 1.328131D+00
MO Center= -4.5D-06, 1.9D-06, 1.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.518210 1 Ir d -2 19 -1.026747 1 Ir d -2
29 -0.717310 1 Ir d -2 25 0.613268 1 Ir d -1
20 -0.417420 1 Ir d -1 26 -0.387006 1 Ir d 0
27 0.378688 1 Ir d 1 30 -0.289684 1 Ir d -1
21 0.263213 1 Ir d 0 22 -0.256078 1 Ir d 1
Vector 33 Occ=0.000000D+00 E= 1.347411D+00
MO Center= -4.0D-06, 2.4D-06, 5.9D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.345218 1 Ir d -1 20 -0.909199 1 Ir d -1
24 -0.724073 1 Ir d -2 26 -0.724984 1 Ir d 0
30 -0.632095 1 Ir d -1 21 0.490087 1 Ir d 0
19 0.486460 1 Ir d -2 29 0.340287 1 Ir d -2
31 0.340654 1 Ir d 0 28 -0.337886 1 Ir d 2
Vector 34 Occ=0.000000D+00 E= 1.347980D+00
MO Center= -7.8D-06, 1.8D-06, 3.4D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.655833 1 Ir d 2 23 -1.117694 1 Ir d 2
33 -0.777912 1 Ir d 2 26 -0.395144 1 Ir d 0
21 0.268437 1 Ir d 0 27 0.256959 1 Ir d 1
25 0.215222 1 Ir d -1 31 0.185572 1 Ir d 0
22 -0.171815 1 Ir d 1 20 -0.144303 1 Ir d -1
Vector 35 Occ=0.000000D+00 E= 1.842673D+00
MO Center= 2.1D-07, 1.5D-07, -2.0D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.604268 1 Ir s 3 -4.171033 1 Ir s
5 -2.197190 1 Ir s 2 1.321912 1 Ir s
6 0.836402 1 Ir s 1 -0.426699 1 Ir s
Vector 36 Occ=0.000000D+00 E= 2.862749D+01
MO Center= 1.0D-08, 9.5D-09, 1.9D-08, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.145232 1 Ir pz 9 -2.139608 1 Ir pz
10 1.954922 1 Ir px 15 -1.420947 1 Ir pz
7 -1.329881 1 Ir px 13 -0.883193 1 Ir px
11 0.872500 1 Ir py 8 -0.593536 1 Ir py
14 -0.394177 1 Ir py 18 0.203130 1 Ir pz
Vector 37 Occ=0.000000D+00 E= 2.863852D+01
MO Center= -4.2D-08, 1.4D-08, 2.5D-08, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.261037 1 Ir px 7 -2.218067 1 Ir px
12 -1.837100 1 Ir pz 13 -1.473197 1 Ir px
9 1.249539 1 Ir pz 15 0.829921 1 Ir pz
11 -0.684229 1 Ir py 8 0.465392 1 Ir py
14 0.309105 1 Ir py 16 0.210511 1 Ir px
Vector 38 Occ=0.000000D+00 E= 2.863885D+01
MO Center= -7.3D-10, 4.4D-10, 3.1D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.639760 1 Ir py 8 -2.475674 1 Ir py
14 -1.644278 1 Ir py 12 -1.099403 1 Ir pz
9 0.747786 1 Ir pz 15 0.496660 1 Ir pz
17 0.234958 1 Ir py 10 0.144346 1 Ir px
7 -0.098180 1 Ir px 18 -0.070970 1 Ir pz
Vector 39 Occ=0.000000D+00 E= 5.763441D+01
MO Center= -1.9D-08, -1.5D-08, 1.6D-08, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.461160 1 Ir s 1 -2.123338 1 Ir s
3 -2.074506 1 Ir s 4 1.384610 1 Ir s
5 -0.446276 1 Ir s 6 0.162617 1 Ir s
Vector 40 Occ=0.000000D+00 E= 3.625006D+02
MO Center= 1.4D-13, 1.6D-11, 5.1D-12, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.981744 1 Ir s 2 -1.399260 1 Ir s
3 0.663904 1 Ir s 4 -0.433564 1 Ir s
5 0.139158 1 Ir s 6 -0.050795 1 Ir s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 3 4 2 10 9 6 7 8 5
overlap 1.000 0.999 1.000 0.999 0.998 0.997 0.977 0.997 0.918 0.939
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 14 19 18 16 17 15 21
overlap 1.000 1.000 1.000 0.996 0.998 0.999 0.999 1.000 0.997 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 20 29 28 27 26 24 25 23 34
overlap 0.999 0.998 0.997 1.000 0.994 0.996 0.994 0.996 0.996 0.998
alpha 31 32 33 34 35 36 37 38 39 40
beta 33 31 32 30 35 37 38 36 39 40
overlap 0.997 0.998 0.997 0.999 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 1.7548 (Exact = 0.7500)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 0
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: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ir 1.35 123 7.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.09 |
----------------------------------------
| WALL | 0.01 | 0.09 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -104.25312157 0.0D+00 0.00000 0.00000 0.00000 0.00000 305.8
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -104.253121573699
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -104.253122 mode=accept
new step=-1.00 predicted energy= -104.253122
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ir 77.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ir 192.963300
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -104.253121573699
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 0
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: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ir 1.35 123 7.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.09 |
----------------------------------------
| WALL | 0.01 | 0.09 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -104.25312157 0.0D+00 0.00000 0.00000 0.00000 0.00000 306.5
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -104.25312157 0.0D+00 0.00000 0.00000 0.00000 0.00000 306.5
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ir 77.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ir 192.963300
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 304.3s wall: 306.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -104.253121573699
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179033.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 306.7 date: Mon Sep 4 08:48:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 306.9
Time prior to 1st pass: 307.0
Total DFT energy = -104.253125223119
One electron energy = -180.333619901947
Coulomb energy = 86.576660667421
Exchange-Corr. energy = -10.496165988593
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000028603
Total iterative time = 6.0s
--------------------------
Expectation value of S2:
--------------------------
= 1.7549 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir 0.010000 0.000000 0.000000 -0.000000 -0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 313.5 date: Mon Sep 4 08:48:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 313.8
Time prior to 1st pass: 313.8
Total DFT energy = -104.253125223119
One electron energy = -180.333619901950
Coulomb energy = 86.576660667424
Exchange-Corr. energy = -10.496165988593
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000028603
Total iterative time = 7.5s
--------------------------
Expectation value of S2:
--------------------------
= 1.7549 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir -0.010000 0.000000 0.000000 -0.000000 -0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 321.9 date: Mon Sep 4 08:48:26 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 322.2
Time prior to 1st pass: 322.2
Total DFT energy = -104.253125223119
One electron energy = -180.333619901947
Coulomb energy = 86.576660667421
Exchange-Corr. energy = -10.496165988593
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000028603
Total iterative time = 6.0s
--------------------------
Expectation value of S2:
--------------------------
= 1.7549 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir 0.000000 0.010000 0.000000 -0.000000 -0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 328.8 date: Mon Sep 4 08:48:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 329.0
Time prior to 1st pass: 329.1
Total DFT energy = -104.253125223119
One electron energy = -180.333619901947
Coulomb energy = 86.576660667421
Exchange-Corr. energy = -10.496165988593
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000028603
Total iterative time = 6.2s
--------------------------
Expectation value of S2:
--------------------------
= 1.7549 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir 0.000000 -0.010000 0.000000 -0.000000 -0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 335.8 date: Mon Sep 4 08:48:40 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 336.1
Time prior to 1st pass: 336.1
Total DFT energy = -104.253125223119
One electron energy = -180.333619901948
Coulomb energy = 86.576660667421
Exchange-Corr. energy = -10.496165988593
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000028603
Total iterative time = 6.0s
--------------------------
Expectation value of S2:
--------------------------
= 1.7549 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir 0.000000 0.000000 0.010000 -0.000000 -0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 342.6 date: Mon Sep 4 08:48:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 342.9
Time prior to 1st pass: 342.9
Total DFT energy = -104.253125223119
One electron energy = -180.333619901947
Coulomb energy = 86.576660667421
Exchange-Corr. energy = -10.496165988593
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 17.000000028603
Total iterative time = 6.0s
--------------------------
Expectation value of S2:
--------------------------
= 1.7549 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ir 0.000000 0.000000 -0.010000 -0.000000 -0.000000 0.000000
finite difference hessian delta = 1.00000000000000002E-002
1 2 3
1 0.0000 0.0000 -0.0000
2 0.0000 -0.0000 -0.0000
3 -0.0000 -0.0000 -0.0000
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179033.hess
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179033.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Ir 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.9296330D+02
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 8.00205D-26
2 2.19144D-26 -3.24227D-26
3 -2.43432D-27 -2.43988D-26 -1.30895D-26
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 41.659 cal/mol-K
- Translational = 41.659 cal/mol-K (mol. weight = 192.9633)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 42.6s wall: 42.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 40 6s4p3d1f
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.223
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 62.100 angstrom**2
molecular volume = 46.016 angstrom**3
G(cav/disp) = 1.170 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 17.000 2.223
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 0
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: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ir 1.35 123 7.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Ir1 charge=0 mult=2
Time after variat. SCF: 349.7
Time prior to 1st pass: 349.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244190
Stack Space remaining (MW): 62.26 62258748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -104.2531215737 -1.04D+02 2.21D-04 6.52D-07 350.3
2.33D-04 5.62D-07
d= 0,ls=0.0,diis 2 -104.2531204516 1.12D-06 1.10D-04 7.25D-06 350.9
3.74D-05 6.27D-06
d= 0,ls=0.0,diis 3 -104.2531235064 -3.05D-06 1.78D-05 7.46D-07 351.4
1.60D-05 3.24D-07
d= 0,ls=0.0,diis 4 -104.2531236040 -9.76D-08 2.28D-05 6.56D-07 351.9
7.84D-05 3.73D-07
d= 0,ls=0.0,diis 5 -104.2531240426 -4.39D-07 3.75D-05 3.91D-07 352.5
1.05D-04 1.71D-07
d= 0,ls=0.0,diis 6 -104.2531244973 -4.55D-07 7.40D-05 1.60D-07 353.0
2.55D-04 6.53D-08
d= 0,ls=0.0,diis 7 -104.2531250735 -5.76D-07 3.96D-05 3.11D-08 353.5
1.28D-04 1.59D-08
d= 0,ls=0.0,diis 8 -104.2531251895 -1.16D-07 3.48D-05 1.76D-08 354.1
1.05D-04 1.73D-08
d= 0,ls=0.0,diis 9 -104.2531252128 -2.33D-08 1.53D-05 5.82D-09 354.6
4.49D-05 4.61D-09
d= 0,ls=0.0,diis 10 -104.2531252182 -5.41D-09 3.46D-06 3.35D-10 355.2
1.23D-05 1.57D-10
d= 0,ls=0.0,diis 11 -104.2531252191 -9.02D-10 1.04D-06 3.05D-11 355.7
3.28D-06 1.37D-11
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243646
Stack Space remaining (MW): 62.26 62258748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -104.2537422183 -6.17D-04 1.00D-03 1.01D-05 356.5
8.01D-04 2.65D-05
d= 0,ls=0.0,diis 2 -104.2537642508 -2.20D-05 4.37D-04 8.53D-05 357.2
1.38D-04 8.21D-05
d= 0,ls=0.0,diis 3 -104.2538091115 -4.49D-05 1.12D-04 1.28D-05 357.8
7.92D-05 7.27D-06
d= 0,ls=0.0,diis 4 -104.2538120682 -2.96D-06 1.51D-04 5.12D-06 358.4
8.93D-05 5.09D-06
d= 0,ls=0.0,diis 5 -104.2538152642 -3.20D-06 4.00D-05 2.43D-07 359.1
5.86D-05 6.38D-08
d= 0,ls=0.0,diis 6 -104.2538155207 -2.56D-07 1.42D-05 7.47D-08 359.8
4.68D-05 3.43D-08
d= 0,ls=0.0,diis 7 -104.2538156812 -1.60D-07 6.18D-05 6.63D-08 360.5
2.35D-04 2.92D-08
d= 0,ls=0.0,diis 8 -104.2538150987 5.83D-07 4.53D-05 5.69D-08 361.1
2.04D-04 5.38D-08
d= 0,ls=0.0,diis 9 -104.2538149723 1.26D-07 7.65D-06 1.72D-08 361.9
2.09D-05 1.84D-08
d= 0,ls=0.0,diis 10 -104.2538149903 -1.80D-08 3.09D-06 6.58D-10 362.4
3.74D-06 5.29D-10
Total DFT energy = -104.253814990312
One electron energy = -180.320589259458
Coulomb energy = 86.560900074904
Exchange-Corr. energy = -10.494897882867
Nuclear repulsion energy = 0.000000000000
COSMO energy = 0.000772077109
Numeric. integr. density = 17.000000028724
Total iterative time = 12.7s
COSMO solvation results
-----------------------
gas phase energy = -104.253125219087
sol phase energy = -104.253814990312
(electrostatic) solvation energy = 0.000689771225 ( 0.43 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.581234D+00
MO Center= -9.2D-10, -4.2D-10, -1.5D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -1.005223 1 Ir s 2 0.916094 1 Ir s
4 -0.354709 1 Ir s 1 -0.326688 1 Ir s
Vector 2 Occ=1.000000D+00 E=-1.966142D+00
MO Center= -5.6D-10, -2.8D-10, -9.8D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.479068 1 Ir py 8 0.430875 1 Ir py
14 0.117705 1 Ir py 10 -0.092124 1 Ir px
7 -0.082852 1 Ir px 12 -0.074908 1 Ir pz
9 -0.067368 1 Ir pz
Vector 3 Occ=1.000000D+00 E=-1.965878D+00
MO Center= -6.5D-10, -2.5D-10, -9.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.408809 1 Ir px 7 0.367669 1 Ir px
12 -0.274303 1 Ir pz 9 -0.246705 1 Ir pz
13 0.100346 1 Ir px 15 -0.067368 1 Ir pz
11 0.035720 1 Ir py 8 0.032125 1 Ir py
Vector 4 Occ=1.000000D+00 E=-1.941566D+00
MO Center= 1.0D-10, 3.4D-11, 9.3D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.404618 1 Ir pz 9 0.363447 1 Ir pz
10 0.261605 1 Ir px 7 0.234979 1 Ir px
11 0.113541 1 Ir py 8 0.101993 1 Ir py
15 0.096796 1 Ir pz 13 0.062542 1 Ir px
14 0.027189 1 Ir py
Vector 5 Occ=1.000000D+00 E=-2.587270D-01
MO Center= -3.7D-10, -5.5D-10, -1.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.475031 1 Ir d -1 23 -0.279420 1 Ir d 2
19 -0.265951 1 Ir d -2 25 0.253374 1 Ir d -1
21 -0.231034 1 Ir d 0 28 -0.149394 1 Ir d 2
24 -0.144116 1 Ir d -2 26 -0.123595 1 Ir d 0
30 0.109947 1 Ir d -1 22 -0.095199 1 Ir d 1
Vector 6 Occ=1.000000D+00 E=-2.586128D-01
MO Center= -1.0D-09, -8.9D-11, -1.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.580773 1 Ir d 2 28 0.310942 1 Ir d 2
21 -0.211198 1 Ir d 0 20 0.206100 1 Ir d -1
33 0.136154 1 Ir d 2 25 0.110974 1 Ir d -1
26 -0.111394 1 Ir d 0 19 -0.084912 1 Ir d -2
22 0.073282 1 Ir d 1 30 0.049106 1 Ir d -1
Vector 7 Occ=1.000000D+00 E=-2.288356D-01
MO Center= -1.6D-09, 8.5D-12, -1.6D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.532641 1 Ir d -2 20 0.300586 1 Ir d -1
24 0.287879 1 Ir d -2 22 0.217483 1 Ir d 1
25 0.160469 1 Ir d -1 29 0.141417 1 Ir d -2
27 0.117406 1 Ir d 1 30 0.076808 1 Ir d -1
23 -0.063926 1 Ir d 2 32 0.057340 1 Ir d 1
Vector 8 Occ=1.000000D+00 E=-2.287216D-01
MO Center= -8.4D-10, -8.5D-10, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.489342 1 Ir d 0 22 0.313981 1 Ir d 1
26 0.263032 1 Ir d 0 19 -0.217717 1 Ir d -2
20 0.197280 1 Ir d -1 27 0.169274 1 Ir d 1
31 0.127902 1 Ir d 0 24 -0.117567 1 Ir d -2
25 0.107081 1 Ir d -1 32 0.082504 1 Ir d 1
Vector 9 Occ=1.000000D+00 E=-2.275464D-01
MO Center= -5.8D-10, -5.6D-10, -1.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.524032 1 Ir s 22 0.401109 1 Ir d 1
3 -0.375321 1 Ir s 6 0.277473 1 Ir s
2 0.238318 1 Ir s 27 0.217738 1 Ir d 1
21 -0.213886 1 Ir d 0 4 -0.157324 1 Ir s
20 -0.132736 1 Ir d -1 26 -0.116396 1 Ir d 0
Vector 10 Occ=0.000000D+00 E=-2.006287D-01
MO Center= -7.1D-09, -3.1D-09, -1.1D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.554913 1 Ir s 3 -0.398964 1 Ir s
6 0.376682 1 Ir s 22 -0.328366 1 Ir d 1
2 0.257096 1 Ir s 21 0.218926 1 Ir d 0
4 -0.189158 1 Ir s 27 -0.167330 1 Ir d 1
20 0.140277 1 Ir d -1 26 0.111560 1 Ir d 0
Vector 11 Occ=0.000000D+00 E=-3.193895D-02
MO Center= -6.7D-11, -1.1D-10, -4.7D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.923798 1 Ir py 11 -0.236157 1 Ir py
18 -0.195002 1 Ir pz 14 0.193514 1 Ir py
8 -0.098304 1 Ir py 16 -0.090149 1 Ir px
12 0.049871 1 Ir pz 15 -0.040889 1 Ir pz
Vector 12 Occ=0.000000D+00 E=-3.179592D-02
MO Center= -7.8D-10, -1.2D-11, 4.9D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.799164 1 Ir px 18 -0.510190 1 Ir pz
10 -0.204034 1 Ir px 13 0.167012 1 Ir px
12 0.130302 1 Ir pz 15 -0.106684 1 Ir pz
7 -0.084966 1 Ir px 9 0.054257 1 Ir pz
17 -0.029671 1 Ir py
Vector 13 Occ=0.000000D+00 E=-1.525742D-02
MO Center= 1.1D-08, 4.7D-09, 1.7D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.780627 1 Ir pz 16 0.506365 1 Ir px
17 0.214250 1 Ir py 12 -0.189330 1 Ir pz
15 0.147701 1 Ir pz 10 -0.122751 1 Ir px
13 0.095721 1 Ir px 9 -0.080157 1 Ir pz
7 -0.051977 1 Ir px 11 -0.051906 1 Ir py
Vector 14 Occ=0.000000D+00 E= 1.263911D-01
MO Center= -8.2D-09, -3.7D-09, -1.3D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.318681 1 Ir s 6 -1.921709 1 Ir s
4 -0.600708 1 Ir s 3 -0.318055 1 Ir s
2 0.263761 1 Ir s 1 -0.089311 1 Ir s
32 -0.049969 1 Ir d 1 31 0.033721 1 Ir d 0
Vector 15 Occ=0.000000D+00 E= 2.527986D-01
MO Center= 2.5D-10, 5.3D-10, -1.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.040560 1 Ir d 2 32 0.442519 1 Ir d 1
28 -0.381939 1 Ir d 2 29 0.328504 1 Ir d -2
23 -0.255811 1 Ir d 2 31 0.194537 1 Ir d 0
27 -0.166747 1 Ir d 1 24 -0.122700 1 Ir d -2
30 -0.118384 1 Ir d -1 22 -0.110066 1 Ir d 1
Vector 16 Occ=0.000000D+00 E= 2.528657D-01
MO Center= -2.3D-10, -4.6D-10, 4.7D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -0.792684 1 Ir d -1 29 0.741910 1 Ir d -2
33 -0.383182 1 Ir d 2 31 0.335641 1 Ir d 0
25 0.290355 1 Ir d -1 24 -0.277947 1 Ir d -2
20 0.194707 1 Ir d -1 19 -0.184080 1 Ir d -2
28 0.141442 1 Ir d 2 26 -0.119653 1 Ir d 0
Vector 17 Occ=0.000000D+00 E= 2.626507D-01
MO Center= 1.7D-09, 6.4D-10, 1.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.850508 1 Ir d -2 30 0.637743 1 Ir d -1
31 -0.528769 1 Ir d 0 24 -0.324691 1 Ir d -2
25 -0.236221 1 Ir d -1 19 -0.211728 1 Ir d -2
26 0.197204 1 Ir d 0 20 -0.156947 1 Ir d -1
33 -0.142929 1 Ir d 2 21 0.130457 1 Ir d 0
Vector 18 Occ=0.000000D+00 E= 2.627562D-01
MO Center= 7.6D-10, 4.0D-10, 2.2D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.803617 1 Ir d 0 32 0.647875 1 Ir d 1
30 0.494490 1 Ir d -1 33 -0.362972 1 Ir d 2
26 -0.303050 1 Ir d 0 27 -0.246273 1 Ir d 1
21 -0.199107 1 Ir d 0 25 -0.187264 1 Ir d -1
22 -0.161010 1 Ir d 1 28 0.130948 1 Ir d 2
Vector 19 Occ=0.000000D+00 E= 2.743627D-01
MO Center= 1.8D-09, 7.7D-10, 2.9D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.900917 1 Ir d 1 31 -0.603280 1 Ir d 0
30 -0.381035 1 Ir d -1 27 -0.339414 1 Ir d 1
29 -0.244845 1 Ir d -2 33 -0.236325 1 Ir d 2
26 0.227198 1 Ir d 0 22 -0.224783 1 Ir d 1
21 0.150517 1 Ir d 0 25 0.143594 1 Ir d -1
Vector 20 Occ=0.000000D+00 E= 5.393915D-01
MO Center= -1.4D-09, -6.7D-10, -2.4D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.772204 1 Ir py 11 -1.029782 1 Ir py
17 -0.629387 1 Ir py 15 -0.300979 1 Ir pz
13 -0.291804 1 Ir px 8 -0.265196 1 Ir py
12 0.174882 1 Ir pz 10 0.169552 1 Ir px
18 0.106905 1 Ir pz 16 0.103654 1 Ir px
Vector 21 Occ=0.000000D+00 E= 5.397205D-01
MO Center= -1.7D-09, -6.2D-10, -2.2D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.515233 1 Ir px 15 -1.007265 1 Ir pz
10 -0.880463 1 Ir px 12 0.585303 1 Ir pz
16 -0.537913 1 Ir px 18 0.357615 1 Ir pz
7 -0.226733 1 Ir px 9 0.150727 1 Ir pz
14 0.078430 1 Ir py 11 -0.045574 1 Ir py
Vector 22 Occ=0.000000D+00 E= 5.645201D-01
MO Center= 2.0D-09, 8.3D-10, 2.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.488271 1 Ir pz 13 0.968036 1 Ir px
12 -0.865333 1 Ir pz 10 -0.562843 1 Ir px
18 -0.520361 1 Ir pz 14 0.412152 1 Ir py
16 -0.338434 1 Ir px 11 -0.239650 1 Ir py
9 -0.222544 1 Ir pz 7 -0.144748 1 Ir px
Vector 23 Occ=0.000000D+00 E= 1.224700D+00
MO Center= -4.6D-11, 2.3D-12, -9.9D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.666966 1 Ir f 3 39 0.553657 1 Ir f 2
36 0.379101 1 Ir f -1 34 0.221422 1 Ir f -3
35 -0.199963 1 Ir f -2 38 -0.106099 1 Ir f 1
37 0.065163 1 Ir f 0 15 0.029286 1 Ir pz
Vector 24 Occ=0.000000D+00 E= 1.229977D+00
MO Center= -1.5D-11, 4.7D-12, 8.5D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.723532 1 Ir f -3 35 -0.466916 1 Ir f -2
39 -0.358245 1 Ir f 2 38 -0.224836 1 Ir f 1
40 -0.184557 1 Ir f 3 37 -0.158145 1 Ir f 0
36 0.143277 1 Ir f -1
Vector 25 Occ=0.000000D+00 E= 1.236519D+00
MO Center= -1.6D-10, -1.3D-10, -3.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.530927 1 Ir f -3 37 0.526112 1 Ir f 0
36 -0.498702 1 Ir f -1 39 0.306774 1 Ir f 2
38 0.227046 1 Ir f 1 35 0.188757 1 Ir f -2
40 -0.106156 1 Ir f 3
Vector 26 Occ=0.000000D+00 E= 1.236594D+00
MO Center= -2.9D-10, -2.0D-11, -2.8D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.598878 1 Ir f 3 36 -0.528152 1 Ir f -1
38 -0.428094 1 Ir f 1 39 -0.414156 1 Ir f 2
35 0.061875 1 Ir f -2 37 0.053606 1 Ir f 0
34 -0.029098 1 Ir f -3
Vector 27 Occ=0.000000D+00 E= 1.257218D+00
MO Center= -9.8D-10, -1.1D-10, -9.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.669428 1 Ir f -2 39 -0.357340 1 Ir f 2
36 0.346572 1 Ir f -1 38 0.336491 1 Ir f 1
34 0.328582 1 Ir f -3 40 0.257327 1 Ir f 3
37 -0.128369 1 Ir f 0
Vector 28 Occ=0.000000D+00 E= 1.257433D+00
MO Center= -4.1D-10, -4.6D-10, -1.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.812047 1 Ir f 0 36 0.378084 1 Ir f -1
39 -0.370207 1 Ir f 2 34 -0.177761 1 Ir f -3
35 -0.167314 1 Ir f -2
Vector 29 Occ=0.000000D+00 E= 1.273401D+00
MO Center= -1.2D-09, -5.2D-10, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.767730 1 Ir f 1 35 -0.475649 1 Ir f -2
40 0.290348 1 Ir f 3 36 -0.211678 1 Ir f -1
39 -0.185702 1 Ir f 2 37 -0.122637 1 Ir f 0
34 -0.071154 1 Ir f -3 15 -0.037895 1 Ir pz
Vector 30 Occ=0.000000D+00 E= 1.304991D+00
MO Center= 4.6D-10, 1.4D-09, 2.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.109311 1 Ir d -1 28 -0.909048 1 Ir d 2
24 -0.763009 1 Ir d -2 20 -0.741440 1 Ir d -1
23 0.608192 1 Ir d 2 26 -0.536050 1 Ir d 0
30 -0.527939 1 Ir d -1 19 0.512196 1 Ir d -2
33 0.432415 1 Ir d 2 29 0.362358 1 Ir d -2
Vector 31 Occ=0.000000D+00 E= 1.305073D+00
MO Center= 2.0D-09, -2.8D-10, 1.8D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.427740 1 Ir d 2 23 -0.955614 1 Ir d 2
25 0.725389 1 Ir d -1 33 -0.678981 1 Ir d 2
26 -0.534037 1 Ir d 0 20 -0.485950 1 Ir d -1
24 -0.367381 1 Ir d -2 21 0.355871 1 Ir d 0
30 -0.344834 1 Ir d -1 31 0.254502 1 Ir d 0
Vector 32 Occ=0.000000D+00 E= 1.325976D+00
MO Center= 3.7D-09, 6.5D-10, 3.1D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.428581 1 Ir d -2 19 -0.961697 1 Ir d -2
25 0.789843 1 Ir d -1 29 -0.675294 1 Ir d -2
20 -0.529758 1 Ir d -1 27 0.460233 1 Ir d 1
30 -0.374035 1 Ir d -1 26 -0.311895 1 Ir d 0
22 -0.309797 1 Ir d 1 28 -0.221604 1 Ir d 2
Vector 33 Occ=0.000000D+00 E= 1.326073D+00
MO Center= 1.2D-09, 1.5D-09, 4.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.266587 1 Ir d 0 27 0.966303 1 Ir d 1
21 -0.851363 1 Ir d 0 22 -0.650212 1 Ir d 1
31 -0.599155 1 Ir d 0 25 0.585604 1 Ir d -1
32 -0.456854 1 Ir d 1 20 -0.394303 1 Ir d -1
24 -0.369774 1 Ir d -2 30 -0.276804 1 Ir d -1
Vector 34 Occ=0.000000D+00 E= 1.338168D+00
MO Center= 4.3D-09, 1.8D-09, 6.6D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.312235 1 Ir d 1 22 -0.879878 1 Ir d 1
26 -0.868332 1 Ir d 0 32 -0.620699 1 Ir d 1
21 0.582216 1 Ir d 0 25 -0.555361 1 Ir d -1
31 0.410764 1 Ir d 0 20 0.372389 1 Ir d -1
24 -0.357987 1 Ir d -2 28 -0.339842 1 Ir d 2
Vector 35 Occ=0.000000D+00 E= 1.818919D+00
MO Center= -1.8D-10, -8.2D-11, -3.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.609472 1 Ir s 3 -4.168445 1 Ir s
5 -2.217301 1 Ir s 2 1.320421 1 Ir s
6 0.846136 1 Ir s 1 -0.426270 1 Ir s
Vector 36 Occ=0.000000D+00 E= 2.860720D+01
MO Center= -4.1D-13, -5.7D-13, -1.4D-12, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.698221 1 Ir py 8 -2.515291 1 Ir py
14 -1.671401 1 Ir py 10 -0.662509 1 Ir px
12 -0.603186 1 Ir pz 7 0.450595 1 Ir px
9 0.410247 1 Ir pz 13 0.299420 1 Ir px
15 0.272609 1 Ir pz 17 0.238940 1 Ir py
Vector 37 Occ=0.000000D+00 E= 2.860741D+01
MO Center= -1.8D-12, -1.8D-13, -5.4D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.159476 1 Ir px 7 -2.148869 1 Ir px
12 -2.109033 1 Ir pz 9 1.434428 1 Ir pz
13 -1.427915 1 Ir px 15 0.953171 1 Ir pz
11 0.222010 1 Ir py 16 0.204131 1 Ir px
8 -0.150997 1 Ir py 18 -0.136263 1 Ir pz
Vector 38 Occ=0.000000D+00 E= 2.862687D+01
MO Center= 2.2D-11, 9.5D-12, 3.4D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.109266 1 Ir pz 9 -2.114726 1 Ir pz
10 2.014525 1 Ir px 15 -1.405102 1 Ir pz
7 -1.370151 1 Ir px 13 -0.910380 1 Ir px
11 0.868011 1 Ir py 8 -0.590367 1 Ir py
14 -0.392260 1 Ir py 18 0.200823 1 Ir pz
Vector 39 Occ=0.000000D+00 E= 5.762335D+01
MO Center= 1.3D-11, 6.0D-12, 2.2D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.461000 1 Ir s 1 -2.123281 1 Ir s
3 -2.074217 1 Ir s 4 1.384506 1 Ir s
5 -0.446354 1 Ir s 6 0.162653 1 Ir s
Vector 40 Occ=0.000000D+00 E= 3.624870D+02
MO Center= 1.2D-15, 4.8D-16, 1.6D-15, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.981744 1 Ir s 2 -1.399257 1 Ir s
3 0.663894 1 Ir s 4 -0.433562 1 Ir s
5 0.139163 1 Ir s 6 -0.050798 1 Ir s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.550391D+00
MO Center= -9.5D-10, -4.3D-10, -1.6D-09, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.015470 1 Ir s 2 -0.919380 1 Ir s
4 0.344707 1 Ir s 1 0.327670 1 Ir s
Vector 2 Occ=1.000000D+00 E=-1.927571D+00
MO Center= 6.5D-11, 1.1D-11, 3.4D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.400266 1 Ir pz 9 0.361657 1 Ir pz
10 0.260831 1 Ir px 7 0.235674 1 Ir px
11 0.110030 1 Ir py 15 0.103252 1 Ir pz
8 0.099420 1 Ir py 13 0.067280 1 Ir px
14 0.028407 1 Ir py
Vector 3 Occ=1.000000D+00 E=-1.918242D+00
MO Center= -6.1D-10, -2.5D-10, -9.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.482384 1 Ir py 8 0.434320 1 Ir py
14 0.113962 1 Ir py 12 -0.092240 1 Ir pz
9 -0.083047 1 Ir pz 10 -0.061979 1 Ir px
7 -0.055802 1 Ir px
Vector 4 Occ=1.000000D+00 E=-1.918069D+00
MO Center= -6.0D-10, -2.8D-10, -9.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.414518 1 Ir px 7 0.373227 1 Ir px
12 -0.270538 1 Ir pz 9 -0.243587 1 Ir pz
13 0.097966 1 Ir px 15 -0.063942 1 Ir pz
Vector 5 Occ=1.000000D+00 E=-2.371104D-01
MO Center= -4.1D-09, -1.8D-09, -6.4D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.420265 1 Ir d 1 5 0.388703 1 Ir s
21 0.279927 1 Ir d 0 3 -0.271830 1 Ir s
27 -0.241969 1 Ir d 1 6 0.194276 1 Ir s
20 0.179917 1 Ir d -1 2 0.172751 1 Ir s
26 0.161153 1 Ir d 0 32 -0.118830 1 Ir d 1
Vector 6 Occ=1.000000D+00 E=-2.151558D-01
MO Center= -1.6D-09, -6.7D-11, -1.6D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.520095 1 Ir d -2 24 0.284939 1 Ir d -2
20 0.269964 1 Ir d -1 22 0.250860 1 Ir d 1
29 0.156224 1 Ir d -2 25 0.152542 1 Ir d -1
27 0.137642 1 Ir d 1 30 0.082010 1 Ir d -1
32 0.075357 1 Ir d 1 23 -0.046919 1 Ir d 2
Vector 7 Occ=1.000000D+00 E=-2.149835D-01
MO Center= -6.0D-10, -9.2D-10, -2.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.450573 1 Ir d 0 22 0.324603 1 Ir d 1
19 -0.250452 1 Ir d -2 26 0.250338 1 Ir d 0
20 0.183092 1 Ir d -1 27 0.178558 1 Ir d 1
24 -0.137378 1 Ir d -2 31 0.136088 1 Ir d 0
25 0.099174 1 Ir d -1 32 0.097739 1 Ir d 1
Vector 8 Occ=1.000000D+00 E=-1.997510D-01
MO Center= -3.1D-09, -1.4D-09, -5.4D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.598294 1 Ir s 6 0.481495 1 Ir s
3 -0.436955 1 Ir s 2 0.287065 1 Ir s
22 0.233727 1 Ir d 1 4 -0.228152 1 Ir s
21 -0.154221 1 Ir d 0 27 0.119510 1 Ir d 1
20 -0.099817 1 Ir d -1 1 -0.097248 1 Ir s
Vector 9 Occ=0.000000D+00 E=-1.879912D-01
MO Center= -1.4D-09, 6.9D-11, -1.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.549332 1 Ir d 2 28 0.289592 1 Ir d 2
21 -0.237189 1 Ir d 0 20 0.212059 1 Ir d -1
33 0.177122 1 Ir d 2 26 -0.129011 1 Ir d 0
25 0.110429 1 Ir d -1 19 -0.083508 1 Ir d -2
31 -0.077481 1 Ir d 0 30 0.067986 1 Ir d -1
Vector 10 Occ=0.000000D+00 E=-1.878560D-01
MO Center= -2.9D-10, -8.8D-10, -1.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.464626 1 Ir d -1 23 -0.299057 1 Ir d 2
25 0.247437 1 Ir d -1 19 -0.232745 1 Ir d -2
21 -0.214555 1 Ir d 0 28 -0.158233 1 Ir d 2
30 0.150416 1 Ir d -1 24 -0.118604 1 Ir d -2
26 -0.113231 1 Ir d 0 33 -0.096576 1 Ir d 2
Vector 11 Occ=0.000000D+00 E=-3.683674D-02
MO Center= 1.1D-08, 4.6D-09, 1.6D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.771811 1 Ir pz 16 0.510631 1 Ir px
17 0.217497 1 Ir py 12 -0.195297 1 Ir pz
15 0.156287 1 Ir pz 10 -0.129001 1 Ir px
13 0.103088 1 Ir px 9 -0.081620 1 Ir pz
11 -0.054915 1 Ir py 7 -0.053939 1 Ir px
Vector 12 Occ=0.000000D+00 E=-2.921922D-02
MO Center= -2.3D-10, -7.4D-11, 8.7D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.761233 1 Ir px 18 -0.557062 1 Ir pz
17 0.190421 1 Ir py 10 -0.173416 1 Ir px
12 0.127130 1 Ir pz 13 0.125641 1 Ir px
15 -0.092284 1 Ir pz 7 -0.074891 1 Ir px
9 0.054871 1 Ir pz 11 -0.043352 1 Ir py
Vector 13 Occ=0.000000D+00 E=-2.914806D-02
MO Center= 2.1D-10, 3.2D-10, 4.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.917260 1 Ir py 16 -0.282012 1 Ir px
11 -0.209051 1 Ir py 14 0.151545 1 Ir py
8 -0.090267 1 Ir py 18 -0.071839 1 Ir pz
10 0.064314 1 Ir px 13 -0.046654 1 Ir px
7 0.027764 1 Ir px
Vector 14 Occ=0.000000D+00 E= 1.259075D-01
MO Center= -7.9D-09, -3.6D-09, -1.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.355495 1 Ir s 6 -1.915239 1 Ir s
4 -0.638699 1 Ir s 3 -0.304166 1 Ir s
2 0.263698 1 Ir s 1 -0.089364 1 Ir s
Vector 15 Occ=0.000000D+00 E= 2.550022D-01
MO Center= 1.3D-09, 5.7D-10, 1.9D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.924123 1 Ir d 1 31 -0.546235 1 Ir d 0
30 -0.378612 1 Ir d -1 27 -0.355180 1 Ir d 1
29 -0.303687 1 Ir d -2 22 -0.236583 1 Ir d 1
33 -0.222027 1 Ir d 2 26 0.209446 1 Ir d 0
25 0.145483 1 Ir d -1 21 0.139689 1 Ir d 0
Vector 16 Occ=0.000000D+00 E= 2.558140D-01
MO Center= 1.1D-09, 2.3D-10, 3.5D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.087543 1 Ir d -2 24 -0.423946 1 Ir d -2
31 -0.310431 1 Ir d 0 19 -0.279774 1 Ir d -2
30 0.278110 1 Ir d -1 32 0.256663 1 Ir d 1
33 -0.129351 1 Ir d 2 26 0.121261 1 Ir d 0
25 -0.109188 1 Ir d -1 27 -0.099731 1 Ir d 1
Vector 17 Occ=0.000000D+00 E= 2.558977D-01
MO Center= -1.6D-10, 1.4D-10, 1.2D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.801540 1 Ir d 0 32 0.705101 1 Ir d 1
30 0.525729 1 Ir d -1 26 -0.312645 1 Ir d 0
27 -0.275197 1 Ir d 1 21 -0.206515 1 Ir d 0
25 -0.204852 1 Ir d -1 22 -0.181539 1 Ir d 1
33 0.141455 1 Ir d 2 20 -0.135288 1 Ir d -1
Vector 18 Occ=0.000000D+00 E= 2.662305D-01
MO Center= 8.2D-10, 2.0D-11, 6.7D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.128513 1 Ir d 2 28 -0.447473 1 Ir d 2
31 -0.372706 1 Ir d 0 23 -0.292721 1 Ir d 2
26 0.148360 1 Ir d 0 30 0.133376 1 Ir d -1
21 0.097096 1 Ir d 0 32 0.095985 1 Ir d 1
25 -0.052563 1 Ir d -1 27 -0.037631 1 Ir d 1
Vector 19 Occ=0.000000D+00 E= 2.663592D-01
MO Center= -3.5D-10, 2.5D-10, 8.5D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.961627 1 Ir d -1 31 -0.512530 1 Ir d 0
29 -0.400552 1 Ir d -2 25 -0.381585 1 Ir d -1
33 -0.283952 1 Ir d 2 20 -0.249614 1 Ir d -1
26 0.203353 1 Ir d 0 24 0.158113 1 Ir d -2
21 0.133039 1 Ir d 0 28 0.112673 1 Ir d 2
Vector 20 Occ=0.000000D+00 E= 5.432492D-01
MO Center= 2.4D-09, 1.0D-09, 3.6D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.485384 1 Ir pz 13 0.969866 1 Ir px
12 -0.865708 1 Ir pz 10 -0.565257 1 Ir px
18 -0.524800 1 Ir pz 14 0.411923 1 Ir py
16 -0.342624 1 Ir px 11 -0.240081 1 Ir py
9 -0.222561 1 Ir pz 7 -0.145316 1 Ir px
Vector 21 Occ=0.000000D+00 E= 5.671910D-01
MO Center= -1.4D-09, -6.1D-10, -1.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.451218 1 Ir px 15 -1.047523 1 Ir pz
10 -0.845259 1 Ir px 12 0.610124 1 Ir pz
16 -0.497550 1 Ir px 14 0.360575 1 Ir py
18 0.359181 1 Ir pz 7 -0.216411 1 Ir px
11 -0.210013 1 Ir py 9 0.156213 1 Ir pz
Vector 22 Occ=0.000000D+00 E= 5.672202D-01
MO Center= -1.3D-09, -4.8D-10, -2.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.741484 1 Ir py 11 -1.014305 1 Ir py
17 -0.597081 1 Ir py 13 -0.531024 1 Ir px
10 0.309287 1 Ir px 8 -0.259695 1 Ir py
16 0.182081 1 Ir px 15 -0.136222 1 Ir pz
7 0.079187 1 Ir px 12 0.079335 1 Ir pz
Vector 23 Occ=0.000000D+00 E= 1.249155D+00
MO Center= 3.2D-10, 1.5D-10, 5.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.755376 1 Ir f 1 35 -0.489086 1 Ir f -2
40 0.337661 1 Ir f 3 36 -0.186929 1 Ir f -1
39 -0.150251 1 Ir f 2 37 -0.120592 1 Ir f 0
34 -0.058656 1 Ir f -3 15 0.039306 1 Ir pz
13 0.025309 1 Ir px
Vector 24 Occ=0.000000D+00 E= 1.260779D+00
MO Center= 3.0D-10, -9.5D-12, 2.7D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.623151 1 Ir f -2 36 0.432960 1 Ir f -1
39 -0.423900 1 Ir f 2 38 0.314449 1 Ir f 1
40 0.267032 1 Ir f 3 34 0.260104 1 Ir f -3
37 -0.079426 1 Ir f 0 14 -0.034962 1 Ir py
Vector 25 Occ=0.000000D+00 E= 1.260873D+00
MO Center= 1.1D-10, 1.8D-10, 3.7D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.823469 1 Ir f 0 39 -0.357286 1 Ir f 2
36 0.289494 1 Ir f -1 35 -0.237792 1 Ir f -2
34 -0.218593 1 Ir f -3 38 -0.059696 1 Ir f 1
40 0.046513 1 Ir f 3 13 0.029405 1 Ir px
Vector 26 Occ=0.000000D+00 E= 1.286931D+00
MO Center= -2.3D-10, -2.8D-10, -6.7D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.597193 1 Ir f 3 36 -0.532608 1 Ir f -1
38 -0.439593 1 Ir f 1 39 -0.398479 1 Ir f 2
35 0.072060 1 Ir f -2 37 -0.037682 1 Ir f 0
34 -0.028624 1 Ir f -3
Vector 27 Occ=0.000000D+00 E= 1.287044D+00
MO Center= -5.3D-10, -8.6D-11, -5.7D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.556602 1 Ir f -3 37 0.519176 1 Ir f 0
36 -0.485389 1 Ir f -1 39 0.251783 1 Ir f 2
35 0.245218 1 Ir f -2 38 0.240704 1 Ir f 1
40 -0.057862 1 Ir f 3 14 -0.027059 1 Ir py
Vector 28 Occ=0.000000D+00 E= 1.290609D+00
MO Center= 1.5D-11, -1.2D-11, -6.6D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.720470 1 Ir f -3 35 -0.471214 1 Ir f -2
39 -0.355906 1 Ir f 2 38 -0.223871 1 Ir f 1
40 -0.189218 1 Ir f 3 37 -0.156637 1 Ir f 0
36 0.147491 1 Ir f -1
Vector 29 Occ=0.000000D+00 E= 1.306093D+00
MO Center= -1.8D-10, -1.4D-10, -4.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.645430 1 Ir f 3 39 0.566451 1 Ir f 2
36 0.390315 1 Ir f -1 34 0.226200 1 Ir f -3
35 -0.167927 1 Ir f -2 38 -0.157995 1 Ir f 1
37 0.072196 1 Ir f 0 15 -0.038715 1 Ir pz
Vector 30 Occ=0.000000D+00 E= 1.318541D+00
MO Center= 2.5D-09, 1.1D-09, 4.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.303808 1 Ir d 1 22 -0.882061 1 Ir d 1
26 -0.866785 1 Ir d 0 32 -0.618293 1 Ir d 1
21 0.586379 1 Ir d 0 25 -0.558710 1 Ir d -1
31 0.411068 1 Ir d 0 20 0.377983 1 Ir d -1
24 -0.362684 1 Ir d -2 28 -0.342525 1 Ir d 2
Vector 31 Occ=0.000000D+00 E= 1.326849D+00
MO Center= 3.2D-09, -2.5D-10, 2.0D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.451607 1 Ir d -2 19 -0.981567 1 Ir d -2
25 0.699775 1 Ir d -1 29 -0.685651 1 Ir d -2
27 0.624772 1 Ir d 1 20 -0.475329 1 Ir d -1
22 -0.422524 1 Ir d 1 30 -0.331074 1 Ir d -1
32 -0.295135 1 Ir d 1 28 -0.138286 1 Ir d 2
Vector 32 Occ=0.000000D+00 E= 1.326982D+00
MO Center= 1.3D-10, 1.8D-09, 3.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.222173 1 Ir d 0 27 0.922626 1 Ir d 1
21 -0.827982 1 Ir d 0 22 -0.624220 1 Ir d 1
24 -0.588920 1 Ir d -2 31 -0.577659 1 Ir d 0
25 0.541369 1 Ir d -1 32 -0.435853 1 Ir d 1
19 0.398313 1 Ir d -2 20 -0.365681 1 Ir d -1
Vector 33 Occ=0.000000D+00 E= 1.346827D+00
MO Center= 2.6D-09, -3.3D-10, 1.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.531002 1 Ir d 2 23 -1.033545 1 Ir d 2
33 -0.719250 1 Ir d 2 26 -0.613885 1 Ir d 0
25 0.485276 1 Ir d -1 21 0.416131 1 Ir d 0
20 -0.326924 1 Ir d -1 31 0.288837 1 Ir d 0
30 -0.227816 1 Ir d -1 24 -0.180479 1 Ir d -2
Vector 34 Occ=0.000000D+00 E= 1.346974D+00
MO Center= -1.7D-10, 1.5D-09, 2.9D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.296073 1 Ir d -1 20 -0.875982 1 Ir d -1
28 -0.711565 1 Ir d 2 24 -0.628414 1 Ir d -2
26 -0.619252 1 Ir d 0 30 -0.609139 1 Ir d -1
23 0.480615 1 Ir d 2 19 0.422376 1 Ir d -2
21 0.418203 1 Ir d 0 33 0.334340 1 Ir d 2
Vector 35 Occ=0.000000D+00 E= 1.841746D+00
MO Center= -1.7D-10, -7.9D-11, -2.9D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.604500 1 Ir s 3 -4.171005 1 Ir s
5 -2.197662 1 Ir s 2 1.321843 1 Ir s
6 0.836640 1 Ir s 1 -0.426673 1 Ir s
Vector 36 Occ=0.000000D+00 E= 2.862654D+01
MO Center= 2.0D-11, 8.6D-12, 3.1D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.103410 1 Ir pz 9 -2.111123 1 Ir pz
10 2.027325 1 Ir px 15 -1.402096 1 Ir pz
7 -1.379106 1 Ir px 13 -0.915928 1 Ir px
11 0.857097 1 Ir py 8 -0.583048 1 Ir py
14 -0.387229 1 Ir py 18 0.200440 1 Ir pz
Vector 37 Occ=0.000000D+00 E= 2.863742D+01
MO Center= -7.4D-13, -3.8D-13, -1.4D-12, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.699256 1 Ir py 8 -2.516139 1 Ir py
14 -1.671155 1 Ir py 12 -0.851491 1 Ir pz
9 0.579162 1 Ir pz 15 0.384664 1 Ir pz
10 -0.260490 1 Ir px 17 0.238798 1 Ir py
7 0.177178 1 Ir px 13 0.117678 1 Ir px
Vector 38 Occ=0.000000D+00 E= 2.863747D+01
MO Center= -1.8D-12, -2.8D-13, -7.9D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.209209 1 Ir px 7 -2.182824 1 Ir px
12 -2.029814 1 Ir pz 13 -1.449771 1 Ir px
9 1.380629 1 Ir pz 15 0.916977 1 Ir pz
11 -0.241238 1 Ir py 16 0.207164 1 Ir px
8 0.164084 1 Ir py 18 -0.131031 1 Ir pz
Vector 39 Occ=0.000000D+00 E= 5.763295D+01
MO Center= 1.3D-11, 5.9D-12, 2.2D-11, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.461162 1 Ir s 1 -2.123338 1 Ir s
3 -2.074514 1 Ir s 4 1.384620 1 Ir s
5 -0.446282 1 Ir s 6 0.162619 1 Ir s
Vector 40 Occ=0.000000D+00 E= 3.624991D+02
MO Center= 1.4D-15, 6.2D-16, 2.0D-15, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.981744 1 Ir s 2 -1.399260 1 Ir s
3 0.663904 1 Ir s 4 -0.433564 1 Ir s
5 0.139158 1 Ir s 6 -0.050795 1 Ir s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 3 4 2 10 9 6 7 8 5
overlap 1.000 0.997 0.997 1.000 0.997 0.996 0.996 0.995 0.928 0.931
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 14 18 19 16 17 15 22
overlap 0.971 0.971 1.000 0.996 0.777 0.779 0.911 0.909 0.995 0.986
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 20 29 28 27 26 24 25 23 34
overlap 0.986 0.998 0.997 1.000 0.995 0.995 0.989 0.989 0.996 0.981
alpha 31 32 33 34 35 36 37 38 39 40
beta 33 31 32 30 35 37 38 36 39 40
overlap 0.981 0.983 0.982 1.000 1.000 0.992 0.992 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 1.7548 (Exact = 0.7500)
Task times cpu: 13.1s wall: 13.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-179033.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 39 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.99919052386812612
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-pbe-179033.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 40 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 4.8611424504988587
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-pbe-179033.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 38 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.48258686199944656
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-pbe-179033.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 39 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.99919694860324637
Task times cpu: 1.9s wall: 2.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 58
current total bytes 0 0
maximum total bytes 284680 42076792
maximum total K-bytes 285 42077
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 367.8s wall: 370.6s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.