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NWChem/QA/tests/ptatom/ptatom.out
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argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ptatom/ptatom.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
echo
start ptatom
geometry pt units au
symmetry oh
Pt 0 0 0
end
geometry pt-bq units au
#symmetry oh
Pt 0 0 0
bq 0 7 0 charge -0.25
bq 0 -7 0 charge -0.25
bq 7 0 0 charge -0.25
bq -7 0 0 charge -0.25
end
BASIS "ao basis" PRINT
#BASIS SET: (8s,7p,6d) -> [6s,5p,3d]
Pt S
16.5595630 -0.8849447
13.8924400 1.5011228
5.8536080 -1.5529012
Pt S
1.2873200 1.0000000
Pt S
0.6047320 1.0000000
Pt S
0.1427830 1.0000000
Pt S
0.0509690 1.0000000
Pt S
0.0150000 1.0000000
Pt P
7.9251750 4.9530757
7.3415380 -5.8982100
Pt P
1.9125150 0.3047425
1.0715450 0.7164894
Pt P
0.4379170 1.0000000
Pt P
0.0936210 1.0000000
Pt P
0.0278020 1.0000000
Pt D
3.9395310 -0.5826439
3.5877770 0.5922576
1.2862310 0.4736921
0.5198140 0.5765202
Pt D
0.1747150 1.0000000
Pt D
0.0500000 1.0000000
END
# ELEMENTS REFERENCES
# --------- ----------
#
ECP
Pt nelec 60
Pt ul
2 1.000000000 0.000000000
Pt S
2 13.428651000 579.223861000
2 6.714326000 29.669491000
Pt P
2 10.365944000 280.860774000
2 5.182972000 26.745382000
Pt D
2 7.600479000 120.396444000
2 3.800240000 15.810921000
Pt F
2 3.309569000 24.314376000
Pt G
2 5.277289000 -24.218675000
END
dft
max_ovl
mult 3
odft
xc xpbe96 cpbe96
iterations 1000
end
set geometry pt-bq
charge -1
dft
vectors input atomic output pt.mos
end
task dft
set geometry pt
charge 0
dft
vectors input pt.mos
end
task dft
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = WE40672
program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
date = Thu Jan 20 09:41:43 2022
compiled = Thu_Jan_20_09:41:26_2022
source = /Users/edo/nwchem/nwchem-myfork
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-3041-g46a87fae1d
ga revision = 5.8.1
use scalapack = F
input = /Users/edo/nwchem/nwchem/QA/tests/ptatom/ptatom.nw
prefix = ptatom.
data base = ./ptatom.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 26214396 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857597 doubles = 800.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Geometry "pt" -> ""
-------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name Oh
Group number 44
Group order 48
No. of unique centers 1
Symmetry unique atoms
1
XYZ format geometry
-------------------
1
pt
Pt 0.00000000 0.00000000 0.00000000
D4H symmetry detected
------
auto-z
------
Looking for out-of-plane bends
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "pt-bq" -> " "
------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 0.00000000 0.00000000 0.00000000
2 bq -0.2500 7.00000000 0.00000000 0.00000000
3 bq -0.2500 -7.00000000 0.00000000 0.00000000
4 bq -0.2500 0.00000000 -7.00000000 0.00000000
5 bq -0.2500 0.00000000 7.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
Effective nuclear repulsion energy (a.u.) -11.1428571429
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D4h
Group number 28
Group order 16
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 3.70424
2 Stretch 1 3 3.70424
3 Stretch 1 4 3.70424
4 Stretch 1 5 3.70424
5 Bend 2 1 4 90.00000
6 Bend 2 1 5 90.00000
7 Bend 3 1 4 90.00000
8 Bend 3 1 5 90.00000
9 Torsion 2 1 4 3 180.00000
10 Torsion 2 1 5 3 180.00000
11 Torsion 2 4 1 3 180.00000
12 Torsion 2 5 1 3 180.00000
13 Torsion 4 1 2 5 180.00000
14 Torsion 4 1 3 5 180.00000
15 Torsion 4 2 1 5 180.00000
16 Torsion 4 3 1 5 180.00000
XYZ format geometry
-------------------
5
pt-bq
Pt 0.00000000 0.00000000 0.00000000
bq 3.70424074 0.00000000 0.00000000
bq -3.70424074 0.00000000 0.00000000
bq 0.00000000 -3.70424074 0.00000000
bq 0.00000000 3.70424074 0.00000000
Basis "ao basis" -> "" (cartesian)
-----
Pt (Platinum)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.65595630E+01 -0.884945
1 S 1.38924400E+01 1.501123
1 S 5.85360800E+00 -1.552901
2 S 1.28732000E+00 1.000000
3 S 6.04732000E-01 1.000000
4 S 1.42783000E-01 1.000000
5 S 5.09690000E-02 1.000000
6 S 1.50000000E-02 1.000000
7 P 7.92517500E+00 4.953076
7 P 7.34153800E+00 -5.898210
8 P 1.91251500E+00 0.304743
8 P 1.07154500E+00 0.716489
9 P 4.37917000E-01 1.000000
10 P 9.36210000E-02 1.000000
11 P 2.78020000E-02 1.000000
12 D 3.93953100E+00 -0.582644
12 D 3.58777700E+00 0.592258
12 D 1.28623100E+00 0.473692
12 D 5.19814000E-01 0.576520
13 D 1.74715000E-01 1.000000
14 D 5.00000000E-02 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pt user specified 14 39 6s5p3d
**** WARNING Zero Coefficient **** on atom " Pt"
angular momentum value:-1 standard basis set name: "user specified"
input line that generated warning:
64: 2 1.000000000 0.000000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Pt (Platinum) Replaces 60 electrons
--------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 13.428651 579.223861
1 U-s Both 2.00 6.714326 29.669491
2 U-p Both 2.00 10.365944 280.860774
2 U-p Both 2.00 5.182972 26.745382
3 U-d Both 2.00 7.600479 120.396444
3 U-d Both 2.00 3.800240 15.810921
4 U-f Both 2.00 3.309569 24.314376
5 U-g Both 2.00 5.277289 -24.218675
pbe96 is a nonlocal functional; adding pw91lda local functional.
NWChem DFT Module
-----------------
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pt user specified 14 39 6s5p3d
Symmetry analysis of basis
--------------------------
a1g 12
a1u 0
a2g 0
a2u 5
b1g 3
b1u 0
b2g 3
b2u 0
eg 6
eu 10
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 10
Beta electrons : 8
Charge : -1
Spin multiplicity: 3
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: ***
AO basis - number of functions: 39
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.
--- ---------- --------- --------- ---------
Pt 1.35 123 13.0 590
bq 0.00 0 0.0 0
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: -133.10370649
Non-variational initial energy
------------------------------
Total energy = -117.892808
1-e energy = -204.383063
2-e energy = 89.061683
HOMO = -0.261325
LUMO = -0.164717
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
6 b1u 7 b2g 8 b2u 9 eg 10 eu
Orbital symmetries:
1 a1g 2 a2u 3 eu 4 eu 5 a1g
6 eg 7 eg 8 b2g 9 b1g 10 a1g
11 a1g 12 a2u 13 eu 14 eu 15 a1g
16 eg 17 eg 18 b2g 19 a1g 20 a2u
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
6 b1u 7 b2g 8 b2u 9 eg 10 eu
Orbital symmetries:
1 a1g 2 a2u 3 eu 4 eu 5 a1g
6 eg 7 eg 8 b2g 9 b1g 10 a1g
11 a1g 12 a2u 13 eu 14 eu 15 a1g
16 eg 17 eg 18 b2g 19 a1g 20 a2u
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
Grid_pts file = ./ptatom.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 14 Max. recs in file = 506625431
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 15
Stack Space remaining (MW): 26.21 26213900
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -119.2667901558 -1.17D+02 2.49D-02 6.19D-02 0.3
2.26D-02 4.96D-02
d= 0,ls=0.5,diis 2 -119.2362093300 3.06D-02 7.80D-03 1.46D-01 0.3
7.07D-03 1.21D-01
d= 0,ls=0.5,diis 3 -119.2848468573 -4.86D-02 4.12D-03 2.14D-02 0.4
3.47D-03 1.71D-02
d= 0,ls=0.5,diis 4 -119.2944884236 -9.64D-03 1.57D-03 2.74D-03 0.5
1.33D-03 2.13D-03
d= 0,ls=0.5,diis 5 -119.2959997720 -1.51D-03 8.01D-04 6.22D-04 0.5
7.21D-04 4.75D-04
Resetting Diis
d= 0,ls=0.5,diis 6 -119.2963818706 -3.82D-04 4.94D-04 2.09D-04 0.6
4.53D-04 1.56D-04
d= 0,ls=0.5,diis 7 -119.2965169663 -1.35D-04 5.36D-04 7.89D-05 0.7
4.65D-04 5.77D-05
d= 0,ls=0.5,diis 8 -119.2965780565 -6.11D-05 2.57D-04 3.58D-05 0.8
2.31D-04 2.93D-05
d= 0,ls=0.5,diis 9 -119.2965965884 -1.85D-05 1.74D-04 8.95D-06 0.8
1.44D-04 6.55D-06
d= 0,ls=0.5,diis 10 -119.2966031616 -6.57D-06 9.15D-05 1.23D-06 0.9
6.92D-05 8.71D-07
d= 0,ls=0.5,diis 11 -119.2966051883 -2.03D-06 5.36D-05 4.31D-07 1.0
4.16D-05 4.07D-07
d= 0,ls=0.5,diis 12 -119.2966062693 -1.08D-06 3.69D-05 2.33D-07 1.1
3.29D-05 3.14D-07
d= 0,ls=0.5,diis 13 -119.2966070149 -7.46D-07 2.52D-05 1.34D-07 1.1
2.86D-05 2.65D-07
d= 0,ls=0.5,diis 14 -119.2966075838 -5.69D-07 2.15D-05 7.22D-08 1.2
2.85D-05 2.29D-07
d= 0,ls=0.5,diis 15 -119.2966080597 -4.76D-07 1.65D-05 5.31D-08 1.3
2.71D-05 2.14D-07
d= 0,ls=0.5,diis 16 -119.2966084771 -4.17D-07 1.13D-05 4.68D-08 1.3
2.59D-05 2.03D-07
d= 0,ls=0.5,diis 17 -119.2966088607 -3.84D-07 3.12D-05 3.34D-08 1.4
3.08D-05 1.89D-07
d= 0,ls=0.5,diis 18 -119.2966091350 -2.74D-07 1.58D-05 2.44D-07 1.5
2.56D-05 2.45D-07
d= 0,ls=0.5,diis 19 -119.2966094262 -2.91D-07 1.60D-05 3.18D-07 1.6
2.60D-05 2.51D-07
d= 0,ls=0.5,diis 20 -119.2966096650 -2.39D-07 8.58D-06 4.68D-07 1.7
2.42D-05 2.83D-07
d= 0,ls=0.5,diis 21 -119.2966099389 -2.74D-07 4.03D-06 4.97D-07 1.8
2.34D-05 2.79D-07
d= 0,ls=0.5,diis 22 -119.2966102339 -2.95D-07 3.50D-06 4.64D-07 1.8
2.26D-05 2.63D-07
d= 0,ls=0.5,diis 23 -119.2966105523 -3.18D-07 2.93D-06 3.70D-07 1.9
2.28D-05 2.31D-07
d= 0,ls=0.5,diis 24 -119.2966108163 -2.64D-07 1.55D-05 3.66D-07 2.0
2.41D-05 2.23D-07
d= 0,ls=0.5,diis 25 -119.2966109554 -1.39D-07 1.03D-05 5.89D-07 2.1
2.20D-05 2.73D-07
d= 0,ls=0.5,diis 26 -119.2966111262 -1.71D-07 6.82D-06 6.96D-07 2.2
2.13D-05 2.91D-07
d= 0,ls=0.5,diis 27 -119.2966113144 -1.88D-07 4.39D-06 7.44D-07 2.2
2.07D-05 2.93D-07
d= 0,ls=0.5,diis 28 -119.2966115135 -1.99D-07 2.68D-06 7.54D-07 2.3
2.01D-05 2.88D-07
d= 0,ls=0.5,diis 29 -119.2966117183 -2.05D-07 2.81D-06 7.40D-07 2.4
1.97D-05 2.78D-07
d= 0,ls=0.5,diis 30 -119.2966119074 -1.89D-07 7.74D-07 7.44D-07 2.4
1.89D-05 2.75D-07
d= 0,ls=0.5,diis 31 -119.2966121173 -2.10D-07 3.51D-06 6.88D-07 2.5
1.90D-05 2.55D-07
d= 0,ls=0.5,diis 32 -119.2966122769 -1.60D-07 3.38D-06 7.18D-07 2.6
1.82D-05 2.59D-07
d= 0,ls=0.5,diis 33 -119.2966124305 -1.54D-07 2.22D-06 7.37D-07 2.7
1.77D-05 2.60D-07
d= 0,ls=0.5,diis 34 -119.2966125893 -1.59D-07 1.72D-06 7.29D-07 2.7
1.72D-05 2.53D-07
d= 0,ls=0.5,diis 35 -119.2966127443 -1.55D-07 5.16D-07 7.15D-07 2.8
1.67D-05 2.45D-07
d= 0,ls=0.5,diis 36 -119.2966129070 -1.63D-07 7.64D-07 6.72D-07 2.9
1.64D-05 2.30D-07
d= 0,ls=0.5,diis 37 -119.2966130559 -1.49D-07 4.27D-07 6.47D-07 2.9
1.60D-05 2.20D-07
d= 0,ls=0.5,diis 38 -119.2966132034 -1.48D-07 1.84D-06 6.13D-07 3.0
1.59D-05 2.06D-07
d= 0,ls=0.5,diis 39 -119.2966133324 -1.29D-07 7.89D-07 6.07D-07 3.1
1.50D-05 2.01D-07
d= 0,ls=0.5,diis 40 -119.2966134645 -1.32D-07 1.12D-06 5.73D-07 3.2
1.47D-05 1.92D-07
d= 0,ls=0.5,diis 41 -119.2966135820 -1.18D-07 1.12D-06 5.58D-07 3.2
1.43D-05 1.85D-07
d= 0,ls=0.5,diis 42 -119.2966136925 -1.10D-07 5.88D-07 5.45D-07 3.3
1.39D-05 1.79D-07
d= 0,ls=0.5,diis 43 -119.2966138023 -1.10D-07 2.87D-07 5.22D-07 3.4
1.35D-05 1.71D-07
d= 0,ls=0.5,diis 44 -119.2966139110 -1.09D-07 1.20D-06 4.93D-07 3.4
1.34D-05 1.61D-07
d= 0,ls=0.5,diis 45 -119.2966140034 -9.24D-08 8.74D-07 4.86D-07 3.5
1.29D-05 1.58D-07
d= 0,ls=0.5,diis 46 -119.2966140941 -9.07D-08 6.70D-07 4.73D-07 3.6
1.26D-05 1.52D-07
d= 0,ls=0.5,diis 47 -119.2966141814 -8.73D-08 7.44D-07 4.57D-07 3.6
1.23D-05 1.46D-07
d= 0,ls=0.5,diis 48 -119.2966142636 -8.22D-08 6.07D-07 4.45D-07 3.7
1.19D-05 1.41D-07
d= 0,ls=0.5,diis 49 -119.2966143429 -7.93D-08 4.52D-07 4.30D-07 3.8
1.15D-05 1.35D-07
d= 0,ls=0.5,diis 50 -119.2966144262 -8.33D-08 1.14D-06 4.00D-07 3.9
1.11D-05 1.26D-07
d= 0,ls=0.5,diis 51 -119.2966145092 -8.30D-08 6.01D-07 3.65D-07 3.9
1.09D-05 1.17D-07
d= 0,ls=0.5,diis 52 -119.2966145838 -7.46D-08 7.25D-07 3.41D-07 4.0
1.05D-05 1.10D-07
d= 0,ls=0.5,diis 53 -119.2966146560 -7.21D-08 7.39D-07 3.15D-07 4.1
1.02D-05 1.02D-07
d= 0,ls=0.5,diis 54 -119.2966147244 -6.85D-08 5.24D-07 2.91D-07 4.1
9.97D-06 9.48D-08
Total DFT energy = -119.296614787446
One electron energy = -205.731922690649
Coulomb energy = 100.678732646675
Exchange-Corr. energy = -11.671996172044
Nuclear repulsion energy = -2.571428571429
Numeric. integr. density = 18.000000019166
Total iterative time = 4.0s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1g 3.0 2.0
a1u 0.0 0.0
a2g 0.0 0.0
a2u 1.0 1.0
b1g 1.0 0.0
b1u 0.0 0.0
b2g 1.0 1.0
b2u 0.0 0.0
eg 2.0 2.0
eu 2.0 2.0
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.636481D+00 Symmetry=a1g
MO Center= 0.0D+00, 0.0D+00, 7.4D-33, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.007371 1 Pt s 1 0.629629 1 Pt s
3 0.328625 1 Pt s
Vector 2 Occ=1.000000D+00 E=-1.887088D+00 Symmetry=a2u
MO Center= 1.3D-16, -5.5D-18, 5.0D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.895584 1 Pt pz 15 0.260531 1 Pt pz
9 0.246940 1 Pt pz
Vector 3 Occ=1.000000D+00 E=-1.935901D+00 Symmetry=eu
MO Center= 4.0D-16, 1.5D-15, 1.6D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.768690 1 Pt py 10 -0.461020 1 Pt px
14 0.223210 1 Pt py 8 0.212030 1 Pt py
13 -0.133870 1 Pt px 7 -0.127165 1 Pt px
Vector 4 Occ=1.000000D+00 E=-1.935901D+00 Symmetry=eu
MO Center= -7.6D-16, -1.0D-15, 3.3D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.768690 1 Pt px 11 0.461020 1 Pt py
13 0.223210 1 Pt px 7 0.212030 1 Pt px
14 0.133870 1 Pt py 8 0.127165 1 Pt py
Vector 5 Occ=1.000000D+00 E=-7.344031D-02 Symmetry=a1g
MO Center= -1.8D-17, -5.0D-17, -1.1D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.544716 1 Pt dzz 4 0.528988 1 Pt s
5 0.468419 1 Pt s 3 -0.373829 1 Pt s
2 -0.314123 1 Pt s 1 -0.198125 1 Pt s
22 -0.194270 1 Pt dxx 25 -0.194270 1 Pt dyy
33 0.153613 1 Pt dzz 28 -0.102387 1 Pt dxx
Vector 6 Occ=1.000000D+00 E=-9.114191D-02 Symmetry=eg
MO Center= -2.5D-16, -4.6D-16, -1.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.248727 1 Pt dyz 24 0.674214 1 Pt dxz
32 0.449754 1 Pt dyz 30 0.242832 1 Pt dxz
38 0.058487 1 Pt dyz 36 0.031579 1 Pt dxz
Vector 7 Occ=1.000000D+00 E=-9.114191D-02 Symmetry=eg
MO Center= 5.8D-16, -3.1D-16, 1.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.248727 1 Pt dxz 26 -0.674214 1 Pt dyz
30 0.449754 1 Pt dxz 32 -0.242832 1 Pt dyz
36 0.058487 1 Pt dxz 38 -0.031579 1 Pt dyz
Vector 8 Occ=1.000000D+00 E=-1.073079D-01 Symmetry=b2g
MO Center= 9.0D-17, 7.4D-17, -8.4D-31, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.432068 1 Pt dxy 29 0.498941 1 Pt dxy
35 0.051154 1 Pt dxy
Vector 9 Occ=1.000000D+00 E=-1.365804D-01 Symmetry=b1g
MO Center= -1.6D-15, -2.0D-15, 1.1D-29, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.727900 1 Pt dxx 25 -0.727900 1 Pt dyy
28 0.236428 1 Pt dxx 31 -0.236428 1 Pt dyy
Vector 10 Occ=1.000000D+00 E=-9.259284D-02 Symmetry=a1g
MO Center= 8.1D-16, 7.8D-17, 2.7D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.605551 1 Pt dzz 4 -0.457916 1 Pt s
22 -0.371448 1 Pt dxx 25 -0.371448 1 Pt dyy
5 -0.331974 1 Pt s 3 0.301840 1 Pt s
2 0.275098 1 Pt s 33 0.265788 1 Pt dzz
1 0.170341 1 Pt s 28 -0.099201 1 Pt dxx
Vector 11 Occ=0.000000D+00 E= 1.118512D-01 Symmetry=a1g
MO Center= 5.7D-18, 1.5D-17, -1.5D-17, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.274669 1 Pt s 34 -0.726830 1 Pt dxx
37 -0.726830 1 Pt dyy 4 -0.650939 1 Pt s
39 -0.567444 1 Pt dzz 5 0.434203 1 Pt s
33 -0.208209 1 Pt dzz 28 -0.167009 1 Pt dxx
31 -0.167009 1 Pt dyy 2 0.138562 1 Pt s
Vector 12 Occ=0.000000D+00 E= 9.077047D-02 Symmetry=a2u
MO Center= 1.4D-16, 1.4D-15, 3.8D-15, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.717632 1 Pt pz 18 0.376312 1 Pt pz
12 -0.202171 1 Pt pz 9 -0.046020 1 Pt pz
Vector 13 Occ=0.000000D+00 E= 1.034836D-01 Symmetry=eu
MO Center= 3.0D-16, -2.6D-15, 2.6D-15, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.556484 1 Pt px 16 0.528706 1 Pt px
10 -0.242351 1 Pt px 20 0.110000 1 Pt py
17 0.104509 1 Pt py 7 -0.054841 1 Pt px
11 -0.047906 1 Pt py
Vector 14 Occ=0.000000D+00 E= 1.034836D-01 Symmetry=eu
MO Center= -2.2D-15, 1.5D-15, -1.2D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.556484 1 Pt py 17 0.528706 1 Pt py
11 -0.242351 1 Pt py 19 -0.110000 1 Pt px
16 -0.104509 1 Pt px 8 -0.054841 1 Pt py
10 0.047906 1 Pt px
Vector 15 Occ=0.000000D+00 E= 2.081995D-01 Symmetry=a1g
MO Center= -4.0D-17, 3.1D-17, -3.5D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.401199 1 Pt s 39 -2.147426 1 Pt dzz
6 1.910049 1 Pt s 34 -1.211500 1 Pt dxx
37 -1.211500 1 Pt dyy 4 -0.606610 1 Pt s
3 -0.482614 1 Pt s 28 -0.425695 1 Pt dxx
31 -0.425695 1 Pt dyy 33 -0.283912 1 Pt dzz
Vector 16 Occ=0.000000D+00 E= 2.213768D-01 Symmetry=eg
MO Center= 1.8D-16, -3.6D-16, 6.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.629431 1 Pt dyz 36 -0.825403 1 Pt dxz
26 -0.303083 1 Pt dyz 32 -0.218854 1 Pt dyz
24 0.153529 1 Pt dxz 30 0.110862 1 Pt dxz
Vector 17 Occ=0.000000D+00 E= 2.213768D-01 Symmetry=eg
MO Center= -4.2D-15, -2.1D-15, -1.6D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.629431 1 Pt dxz 38 0.825403 1 Pt dyz
24 -0.303083 1 Pt dxz 30 -0.218854 1 Pt dxz
26 -0.153529 1 Pt dyz 32 -0.110862 1 Pt dyz
Vector 18 Occ=0.000000D+00 E= 2.311984D-01 Symmetry=b2g
MO Center= 1.2D-15, 1.8D-14, -1.6D-29, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.817052 1 Pt dxy 23 -0.336505 1 Pt dxy
29 -0.215966 1 Pt dxy
Vector 19 Occ=0.000000D+00 E= 2.390625D-01 Symmetry=a1g
MO Center= -6.9D-16, -1.6D-16, -1.0D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.542385 1 Pt s 34 -1.413007 1 Pt dxx
37 -1.413007 1 Pt dyy 6 1.099132 1 Pt s
3 -0.348078 1 Pt s 33 -0.347602 1 Pt dzz
4 -0.282205 1 Pt s 28 -0.199007 1 Pt dxx
31 -0.199007 1 Pt dyy 39 -0.152687 1 Pt dzz
Vector 20 Occ=0.000000D+00 E= 2.149343D-01 Symmetry=a2u
MO Center= 3.1D-15, 2.1D-15, 3.5D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.319092 1 Pt pz 21 -1.120839 1 Pt pz
12 -0.274033 1 Pt pz 15 -0.068107 1 Pt pz
9 -0.063826 1 Pt pz
Vector 21 Occ=0.000000D+00 E= 2.270079D-01 Symmetry=eu
MO Center= -6.3D-15, -4.1D-14, -6.6D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.189456 1 Pt py 20 -1.145440 1 Pt py
16 -0.374315 1 Pt px 19 0.360464 1 Pt px
11 -0.251176 1 Pt py 10 0.079044 1 Pt px
8 -0.057749 1 Pt py 14 -0.043090 1 Pt py
Vector 22 Occ=0.000000D+00 E= 2.270079D-01 Symmetry=eu
MO Center= 3.2D-14, -2.8D-14, 1.7D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.189456 1 Pt px 19 -1.145440 1 Pt px
17 0.374315 1 Pt py 20 -0.360464 1 Pt py
10 -0.251176 1 Pt px 11 -0.079044 1 Pt py
7 -0.057749 1 Pt px 13 -0.043090 1 Pt px
Vector 23 Occ=0.000000D+00 E= 2.558024D-01 Symmetry=b1g
MO Center= -2.4D-14, 5.1D-14, 8.1D-28, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.894264 1 Pt dxx 37 -0.894264 1 Pt dyy
22 -0.173394 1 Pt dxx 25 0.173394 1 Pt dyy
28 -0.070946 1 Pt dxx 31 0.070946 1 Pt dyy
Vector 24 Occ=0.000000D+00 E= 4.879588D-01 Symmetry=a1g
MO Center= 2.8D-17, 7.8D-17, -6.6D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.783257 1 Pt s 4 -4.577434 1 Pt s
34 -2.648513 1 Pt dxx 37 -2.648513 1 Pt dyy
39 -2.645461 1 Pt dzz 6 1.597823 1 Pt s
28 -1.223177 1 Pt dxx 31 -1.223177 1 Pt dyy
33 -1.178871 1 Pt dzz 2 0.584093 1 Pt s
Vector 25 Occ=0.000000D+00 E= 7.117739D-01 Symmetry=eg
MO Center= -3.7D-16, -4.1D-17, 3.9D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.240859 1 Pt dxz 24 -1.341524 1 Pt dxz
36 -0.974627 1 Pt dxz 32 0.251032 1 Pt dyz
26 -0.150284 1 Pt dyz 38 -0.109183 1 Pt dyz
Vector 26 Occ=0.000000D+00 E= 7.117739D-01 Symmetry=eg
MO Center= 3.5D-17, -3.1D-16, -2.1D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.240859 1 Pt dyz 26 -1.341524 1 Pt dyz
38 -0.974627 1 Pt dyz 30 -0.251032 1 Pt dxz
24 0.150284 1 Pt dxz 36 0.109183 1 Pt dxz
Vector 27 Occ=0.000000D+00 E= 7.159074D-01 Symmetry=a1g
MO Center= -8.6D-17, -1.1D-16, 1.3D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.343577 1 Pt dzz 27 -0.776433 1 Pt dzz
28 -0.608291 1 Pt dxx 31 -0.608291 1 Pt dyy
39 -0.486401 1 Pt dzz 22 0.393170 1 Pt dxx
25 0.393170 1 Pt dyy 34 0.369057 1 Pt dxx
37 0.369057 1 Pt dyy 5 -0.289445 1 Pt s
Vector 28 Occ=0.000000D+00 E= 7.078507D-01 Symmetry=b2g
MO Center= 8.7D-16, 3.0D-15, -1.2D-28, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.260601 1 Pt dxy 23 -1.336986 1 Pt dxy
35 -0.999138 1 Pt dxy
Vector 29 Occ=0.000000D+00 E= 7.041866D-01 Symmetry=b1g
MO Center= -2.8D-17, -4.9D-17, -1.2D-28, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.136021 1 Pt dxx 31 -1.136021 1 Pt dyy
22 -0.654211 1 Pt dxx 25 0.654211 1 Pt dyy
34 -0.525080 1 Pt dxx 37 0.525080 1 Pt dyy
Vector 30 Occ=0.000000D+00 E= 1.146913D+00 Symmetry=a1g
MO Center= 5.5D-17, 1.1D-16, -2.5D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.125521 1 Pt s 3 -3.773967 1 Pt s
28 -3.779878 1 Pt dxx 31 -3.779878 1 Pt dyy
33 -3.778964 1 Pt dzz 34 -2.124643 1 Pt dxx
37 -2.124643 1 Pt dyy 39 -2.130016 1 Pt dzz
4 1.920588 1 Pt s 6 0.994507 1 Pt s
Vector 31 Occ=0.000000D+00 E= 1.342941D+00 Symmetry=a2u
MO Center= 6.7D-16, 1.1D-16, -1.7D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.890945 1 Pt pz 12 -1.551946 1 Pt pz
18 -0.927557 1 Pt pz 21 0.354483 1 Pt pz
9 -0.284155 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 1.315676D+00 Symmetry=eu
MO Center= 8.1D-18, 7.6D-17, 1.7D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.891419 1 Pt py 11 -1.546760 1 Pt py
17 -0.946778 1 Pt py 20 0.364910 1 Pt py
8 -0.282986 1 Pt py 13 -0.028781 1 Pt px
Vector 33 Occ=0.000000D+00 E= 1.315676D+00 Symmetry=eu
MO Center= 1.5D-19, 9.8D-18, 5.2D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.891419 1 Pt px 10 -1.546760 1 Pt px
16 -0.946778 1 Pt px 19 0.364910 1 Pt px
7 -0.282986 1 Pt px 14 0.028781 1 Pt py
Vector 34 Occ=0.000000D+00 E= 3.652763D+00 Symmetry=a1g
MO Center= 5.8D-16, 3.2D-16, 3.8D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.672877 1 Pt s 4 -7.191370 1 Pt s
2 -6.563459 1 Pt s 5 -5.779653 1 Pt s
28 3.674544 1 Pt dxx 31 3.674544 1 Pt dyy
33 3.669402 1 Pt dzz 1 -1.199921 1 Pt s
34 1.169260 1 Pt dxx 37 1.169260 1 Pt dyy
Vector 35 Occ=0.000000D+00 E= 1.457457D+01 Symmetry=a1g
MO Center= -3.3D-17, -2.3D-17, -2.7D-16, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 28.206981 1 Pt s 4 16.803719 1 Pt s
2 -13.563314 1 Pt s 22 -12.141007 1 Pt dxx
25 -12.141007 1 Pt dyy 27 -12.141513 1 Pt dzz
28 -3.911654 1 Pt dxx 31 -3.911654 1 Pt dyy
33 -3.911323 1 Pt dzz 1 3.298186 1 Pt s
Vector 36 Occ=0.000000D+00 E= 4.625797D+01 Symmetry=a2u
MO Center= 5.4D-20, 9.5D-20, -2.8D-17, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.247430 1 Pt pz 12 0.721928 1 Pt pz
15 -0.396229 1 Pt pz 18 0.123921 1 Pt pz
21 -0.046482 1 Pt pz
Vector 37 Occ=0.000000D+00 E= 4.623909D+01 Symmetry=eu
MO Center= -7.0D-19, -2.1D-18, -3.8D-19, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167505 1 Pt py 11 0.675543 1 Pt py
7 -0.439214 1 Pt px 14 -0.370852 1 Pt py
10 -0.254139 1 Pt px 13 0.139514 1 Pt px
17 0.116037 1 Pt py 16 -0.043653 1 Pt px
20 -0.043532 1 Pt py
Vector 38 Occ=0.000000D+00 E= 4.623909D+01 Symmetry=eu
MO Center= 1.0D-17, 3.8D-18, -9.4D-19, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.167505 1 Pt px 10 0.675543 1 Pt px
8 0.439214 1 Pt py 13 -0.370852 1 Pt px
11 0.254139 1 Pt py 14 -0.139514 1 Pt py
16 0.116037 1 Pt px 17 0.043653 1 Pt py
19 -0.043532 1 Pt px
Vector 39 Occ=0.000000D+00 E= 1.489258D+02 Symmetry=a1g
MO Center= 1.8D-18, 4.5D-19, 1.4D-17, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 13.807962 1 Pt s 4 10.730371 1 Pt s
22 -6.871213 1 Pt dxx 25 -6.871213 1 Pt dyy
27 -6.871215 1 Pt dzz 2 -5.499550 1 Pt s
1 3.761814 1 Pt s 28 -2.766051 1 Pt dxx
31 -2.766051 1 Pt dyy 33 -2.766049 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.613522D+00 Symmetry=a1g
MO Center= 4.4D-23, 6.7D-23, -1.2D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.011615 1 Pt s 1 0.630844 1 Pt s
3 0.325978 1 Pt s
Vector 2 Occ=1.000000D+00 E=-1.877162D+00 Symmetry=a2u
MO Center= -4.5D-41, 1.6D-39, 1.2D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.898486 1 Pt pz 15 0.257783 1 Pt pz
9 0.247532 1 Pt pz
Vector 3 Occ=1.000000D+00 E=-1.901335D+00 Symmetry=eu
MO Center= -3.3D-16, 1.9D-15, 1.3D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.744026 1 Pt py 10 0.508916 1 Pt px
14 0.210412 1 Pt py 8 0.204829 1 Pt py
13 0.143922 1 Pt px 7 0.140103 1 Pt px
Vector 4 Occ=1.000000D+00 E=-1.901335D+00 Symmetry=eu
MO Center= 2.6D-16, -4.3D-15, -1.1D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.744026 1 Pt px 11 -0.508916 1 Pt py
13 0.210412 1 Pt px 7 0.204829 1 Pt px
14 -0.143922 1 Pt py 8 -0.140103 1 Pt py
Vector 5 Occ=1.000000D+00 E=-5.647026D-02 Symmetry=a1g
MO Center= -3.9D-16, -5.2D-16, -1.6D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.820375 1 Pt dzz 22 -0.414871 1 Pt dxx
25 -0.414871 1 Pt dyy 33 0.286005 1 Pt dzz
28 -0.143537 1 Pt dxx 31 -0.143537 1 Pt dyy
39 0.047348 1 Pt dzz
Vector 6 Occ=1.000000D+00 E=-6.501092D-02 Symmetry=eg
MO Center= 1.0D-15, 1.0D-14, -1.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424402 1 Pt dyz 32 0.488938 1 Pt dyz
24 0.138298 1 Pt dxz 38 0.074228 1 Pt dyz
30 0.047472 1 Pt dxz
Vector 7 Occ=1.000000D+00 E=-6.501092D-02 Symmetry=eg
MO Center= 4.8D-15, -4.6D-16, -2.7D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.424402 1 Pt dxz 30 0.488938 1 Pt dxz
26 -0.138298 1 Pt dyz 36 0.074228 1 Pt dxz
32 -0.047472 1 Pt dyz
Vector 8 Occ=1.000000D+00 E=-8.604969D-02 Symmetry=b2g
MO Center= -5.7D-15, 4.7D-15, -1.9D-29, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.445322 1 Pt dxy 29 0.478277 1 Pt dxy
35 0.056150 1 Pt dxy
Vector 9 Occ=0.000000D+00 E=-6.057909D-02 Symmetry=b1g
MO Center= 1.5D-15, -5.7D-15, 1.4D-27, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.722672 1 Pt dxx 25 -0.722672 1 Pt dyy
28 0.238559 1 Pt dxx 31 -0.238559 1 Pt dyy
34 0.029555 1 Pt dxx 37 -0.029555 1 Pt dyy
Vector 10 Occ=0.000000D+00 E=-4.265435D-02 Symmetry=a1g
MO Center= -8.5D-17, 2.5D-18, 1.9D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.627244 1 Pt s 5 0.623436 1 Pt s
3 -0.447996 1 Pt s 2 -0.416072 1 Pt s
1 -0.255349 1 Pt s 6 0.068395 1 Pt s
22 0.067514 1 Pt dxx 25 0.067514 1 Pt dyy
27 0.064933 1 Pt dzz 34 -0.053100 1 Pt dxx
Vector 11 Occ=0.000000D+00 E= 1.201597D-01 Symmetry=a1g
MO Center= -1.5D-14, -1.5D-15, -1.6D-13, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.395811 1 Pt s 34 -0.819806 1 Pt dxx
37 -0.819806 1 Pt dyy 4 -0.692947 1 Pt s
39 -0.680830 1 Pt dzz 5 0.574770 1 Pt s
33 -0.229305 1 Pt dzz 28 -0.194181 1 Pt dxx
31 -0.194181 1 Pt dyy 2 0.142837 1 Pt s
Vector 12 Occ=0.000000D+00 E= 1.105187D-01 Symmetry=a2u
MO Center= -4.2D-15, -6.4D-15, 1.6D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.771754 1 Pt pz 18 0.311334 1 Pt pz
12 -0.187023 1 Pt pz 9 -0.042476 1 Pt pz
Vector 13 Occ=0.000000D+00 E= 1.293796D-01 Symmetry=eu
MO Center= 1.5D-14, 1.6D-15, 1.3D-16, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.660700 1 Pt px 16 0.434684 1 Pt px
10 -0.216260 1 Pt px 20 0.065174 1 Pt py
7 -0.049026 1 Pt px 17 0.042879 1 Pt py
Vector 14 Occ=0.000000D+00 E= 1.293796D-01 Symmetry=eu
MO Center= 4.7D-15, 5.7D-15, 7.0D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.660700 1 Pt py 17 0.434684 1 Pt py
11 -0.216260 1 Pt py 19 -0.065174 1 Pt px
8 -0.049026 1 Pt py 16 -0.042879 1 Pt px
Vector 15 Occ=0.000000D+00 E= 2.244729D-01 Symmetry=a1g
MO Center= -1.8D-16, -2.4D-17, 4.8D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.488927 1 Pt s 39 -2.147090 1 Pt dzz
6 1.795810 1 Pt s 34 -1.189482 1 Pt dxx
37 -1.189482 1 Pt dyy 4 -0.616325 1 Pt s
3 -0.483436 1 Pt s 28 -0.429155 1 Pt dxx
31 -0.429155 1 Pt dyy 33 -0.280854 1 Pt dzz
Vector 16 Occ=0.000000D+00 E= 2.393948D-01 Symmetry=eg
MO Center= 1.1D-16, -5.2D-17, 7.9D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.666516 1 Pt dxz 38 -0.755223 1 Pt dyz
24 -0.305231 1 Pt dxz 30 -0.229778 1 Pt dxz
26 0.138323 1 Pt dyz 32 0.104130 1 Pt dyz
Vector 17 Occ=0.000000D+00 E= 2.393948D-01 Symmetry=eg
MO Center= -3.6D-15, -7.9D-15, -3.5D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.666516 1 Pt dyz 36 0.755223 1 Pt dxz
26 -0.305231 1 Pt dyz 32 -0.229778 1 Pt dyz
24 -0.138323 1 Pt dxz 30 -0.104130 1 Pt dxz
Vector 18 Occ=0.000000D+00 E= 2.484667D-01 Symmetry=b2g
MO Center= 6.5D-15, 3.4D-14, 5.7D-28, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.819241 1 Pt dxy 23 -0.330321 1 Pt dxy
29 -0.219476 1 Pt dxy
Vector 19 Occ=0.000000D+00 E= 2.594918D-01 Symmetry=a1g
MO Center= -1.3D-15, -1.4D-16, 2.2D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.745103 1 Pt s 34 -1.456915 1 Pt dxx
37 -1.456915 1 Pt dyy 6 1.090878 1 Pt s
33 -0.371123 1 Pt dzz 3 -0.361750 1 Pt s
4 -0.355700 1 Pt s 28 -0.217618 1 Pt dxx
31 -0.217618 1 Pt dyy 39 -0.206361 1 Pt dzz
Vector 20 Occ=0.000000D+00 E= 2.364120D-01 Symmetry=a2u
MO Center= 2.0D-15, 4.5D-15, -5.1D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.338275 1 Pt pz 21 -1.085055 1 Pt pz
12 -0.278588 1 Pt pz 15 -0.071936 1 Pt pz
9 -0.064948 1 Pt pz
Vector 21 Occ=0.000000D+00 E= 2.514970D-01 Symmetry=eu
MO Center= -8.4D-15, 3.9D-14, -7.7D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.295277 1 Pt py 20 -1.152396 1 Pt py
11 -0.268831 1 Pt py 8 -0.062221 1 Pt py
14 -0.059181 1 Pt py
Vector 22 Occ=0.000000D+00 E= 2.514970D-01 Symmetry=eu
MO Center= 7.7D-15, -3.4D-14, 1.9D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.295277 1 Pt px 19 -1.152396 1 Pt px
10 -0.268831 1 Pt px 7 -0.062221 1 Pt px
13 -0.059181 1 Pt px
Vector 23 Occ=0.000000D+00 E= 2.801026D-01 Symmetry=b1g
MO Center= -7.0D-15, -4.1D-14, -1.2D-29, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.902323 1 Pt dxx 37 -0.902323 1 Pt dyy
22 -0.175702 1 Pt dxx 25 0.175702 1 Pt dyy
28 -0.093761 1 Pt dxx 31 0.093761 1 Pt dyy
Vector 24 Occ=0.000000D+00 E= 5.079793D-01 Symmetry=a1g
MO Center= -1.6D-17, -2.2D-17, 7.3D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.819981 1 Pt s 4 -4.545657 1 Pt s
34 -2.629360 1 Pt dxx 37 -2.629360 1 Pt dyy
39 -2.636534 1 Pt dzz 6 1.567711 1 Pt s
28 -1.254418 1 Pt dxx 31 -1.254418 1 Pt dyy
33 -1.211292 1 Pt dzz 2 0.602372 1 Pt s
Vector 25 Occ=0.000000D+00 E= 7.391193D-01 Symmetry=eg
MO Center= 6.4D-17, 4.0D-17, -8.5D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.910805 1 Pt dxz 32 1.204063 1 Pt dyz
24 -1.132317 1 Pt dxz 36 -0.824346 1 Pt dxz
26 -0.713511 1 Pt dyz 38 -0.519449 1 Pt dyz
Vector 26 Occ=0.000000D+00 E= 7.391193D-01 Symmetry=eg
MO Center= 7.5D-19, -1.2D-18, -4.7D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.910805 1 Pt dyz 30 -1.204063 1 Pt dxz
26 -1.132317 1 Pt dyz 38 -0.824346 1 Pt dyz
24 0.713511 1 Pt dxz 36 0.519449 1 Pt dxz
Vector 27 Occ=0.000000D+00 E= 7.447304D-01 Symmetry=a1g
MO Center= 3.6D-17, 5.5D-17, -3.3D-17, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.359023 1 Pt dzz 27 -0.773103 1 Pt dzz
28 -0.595740 1 Pt dxx 31 -0.595740 1 Pt dyy
39 -0.476761 1 Pt dzz 22 0.387745 1 Pt dxx
25 0.387745 1 Pt dyy 34 0.371936 1 Pt dxx
37 0.371936 1 Pt dyy 5 -0.317622 1 Pt s
Vector 28 Occ=0.000000D+00 E= 7.319787D-01 Symmetry=b2g
MO Center= 1.4D-15, -7.3D-16, 8.3D-29, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.264725 1 Pt dxy 23 -1.324206 1 Pt dxy
35 -0.994879 1 Pt dxy
Vector 29 Occ=0.000000D+00 E= 7.537442D-01 Symmetry=b1g
MO Center= 1.4D-15, 8.0D-16, -3.2D-28, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.133919 1 Pt dxx 31 -1.133919 1 Pt dyy
22 -0.659372 1 Pt dxx 25 0.659372 1 Pt dyy
34 -0.510473 1 Pt dxx 37 0.510473 1 Pt dyy
Vector 30 Occ=0.000000D+00 E= 1.176934D+00 Symmetry=a1g
MO Center= -3.3D-17, -4.6D-17, -2.3D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.033594 1 Pt s 3 -3.783742 1 Pt s
28 -3.772668 1 Pt dxx 31 -3.772668 1 Pt dyy
33 -3.761975 1 Pt dzz 34 -2.098472 1 Pt dxx
37 -2.098472 1 Pt dyy 39 -2.108144 1 Pt dzz
4 1.966996 1 Pt s 6 0.979697 1 Pt s
Vector 31 Occ=0.000000D+00 E= 1.364461D+00 Symmetry=a2u
MO Center= -1.5D-16, -3.5D-18, 1.7D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.891150 1 Pt pz 12 -1.551340 1 Pt pz
18 -0.924158 1 Pt pz 21 0.352116 1 Pt pz
9 -0.283917 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 1.357032D+00 Symmetry=eu
MO Center= 2.9D-18, -4.3D-18, 7.0D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.559146 1 Pt px 10 -1.275205 1 Pt px
14 -1.071740 1 Pt py 11 0.876563 1 Pt py
16 -0.770171 1 Pt px 17 0.529407 1 Pt py
19 0.295000 1 Pt px 7 -0.233161 1 Pt px
20 -0.202780 1 Pt py 8 0.160272 1 Pt py
Vector 33 Occ=0.000000D+00 E= 1.357032D+00 Symmetry=eu
MO Center= 4.5D-18, 1.6D-17, 5.7D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.559146 1 Pt py 11 -1.275205 1 Pt py
13 1.071740 1 Pt px 10 -0.876563 1 Pt px
17 -0.770171 1 Pt py 16 -0.529407 1 Pt px
20 0.295000 1 Pt py 8 -0.233161 1 Pt py
19 0.202780 1 Pt px 7 -0.160272 1 Pt px
Vector 34 Occ=0.000000D+00 E= 3.686127D+00 Symmetry=a1g
MO Center= -2.5D-17, -2.2D-17, 8.3D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.653958 1 Pt s 4 -7.207234 1 Pt s
2 -6.552933 1 Pt s 5 -5.764345 1 Pt s
28 3.672142 1 Pt dxx 31 3.672142 1 Pt dyy
33 3.670318 1 Pt dzz 1 -1.201065 1 Pt s
34 1.165787 1 Pt dxx 37 1.165787 1 Pt dyy
Vector 35 Occ=0.000000D+00 E= 1.460024D+01 Symmetry=a1g
MO Center= 3.9D-18, 2.3D-17, -1.2D-16, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 28.212171 1 Pt s 4 16.799351 1 Pt s
2 -13.567024 1 Pt s 22 -12.140805 1 Pt dxx
25 -12.140805 1 Pt dyy 27 -12.141224 1 Pt dzz
28 -3.910099 1 Pt dxx 31 -3.910099 1 Pt dyy
33 -3.909872 1 Pt dzz 1 3.297266 1 Pt s
Vector 36 Occ=0.000000D+00 E= 4.626468D+01 Symmetry=a2u
MO Center= 5.8D-20, -3.4D-19, -1.6D-17, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.247434 1 Pt pz 12 0.721966 1 Pt pz
15 -0.396305 1 Pt pz 18 0.123925 1 Pt pz
21 -0.046480 1 Pt pz
Vector 37 Occ=0.000000D+00 E= 4.625350D+01 Symmetry=eu
MO Center= -1.3D-17, -4.7D-18, -2.7D-19, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.155200 1 Pt px 10 0.668556 1 Pt px
8 0.470719 1 Pt py 13 -0.367048 1 Pt px
11 0.272422 1 Pt py 14 -0.149564 1 Pt py
16 0.114805 1 Pt px 17 0.046781 1 Pt py
19 -0.043064 1 Pt px
Vector 38 Occ=0.000000D+00 E= 4.625350D+01 Symmetry=eu
MO Center= -7.0D-19, 3.4D-19, -3.0D-19, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.155200 1 Pt py 11 0.668556 1 Pt py
7 -0.470719 1 Pt px 14 -0.367048 1 Pt py
10 -0.272422 1 Pt px 13 0.149564 1 Pt px
17 0.114805 1 Pt py 16 -0.046781 1 Pt px
20 -0.043064 1 Pt py
Vector 39 Occ=0.000000D+00 E= 1.489358D+02 Symmetry=a1g
MO Center= 3.3D-19, 7.7D-19, -5.1D-19, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 13.809132 1 Pt s 4 10.730907 1 Pt s
22 -6.871666 1 Pt dxx 25 -6.871666 1 Pt dyy
27 -6.871667 1 Pt dzz 2 -5.500119 1 Pt s
1 3.761927 1 Pt s 28 -2.766157 1 Pt dxx
31 -2.766157 1 Pt dyy 33 -2.766155 1 Pt dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 4 3 10 6 7 8 9 5
overlap 1.000 1.000 0.909 0.909 0.799 0.922 0.922 1.000 1.000 0.799
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.998 0.999 0.992 0.992 0.998 0.780 0.780 1.000 0.999 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 29 30
overlap 0.951 0.951 1.000 1.000 0.900 0.900 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 31 33 32 34 35 36 38 37 39
overlap 1.000 0.815 0.815 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 2.0007 (Exact = 2.0000)
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
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -10.000000 -8.000000 18.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.062555 -10.897876 -6.164679 0.000000
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -17.062555 -10.897876 -6.164679 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -18.486974 -11.250533 -7.236441 0.000000
Task times cpu: 4.2s wall: 4.2s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pt user specified 14 39 6s5p3d
Symmetry analysis of basis
--------------------------
a1g 9
a1u 0
a2g 0
a2u 0
eg 6
eu 0
t1g 0
t1u 15
t2g 9
t2u 0
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 10
Beta electrons : 8
Charge : 0
Spin multiplicity: 3
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: ***
AO basis - number of functions: 39
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.
--- ---------- --------- --------- ---------
Pt 1.35 123 13.0 590
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 :
Symmetry analysis of molecular orbitals - initial alpha
-------------------------------------------------------
!! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 eg
6 eu 7 t1g 8 t1u 9 t2g 10 t2u
Orbital symmetries:
1 a1g 2 t1u 3 t1u 4 t1u 5 a1g
6 t2g 7 t2g 8 t2g 9 eg 10 eg
11 a1g 12 t1u 13 t1u 14 t1u 15 a1g
16 t2g 17 t2g 18 t2g 19 eg 20 t1u
Symmetry analysis of molecular orbitals - initial beta
------------------------------------------------------
!! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated
Numbering of irreducible representations:
1 a1g 2 a1u 3 a2g 4 a2u 5 eg
6 eu 7 t1g 8 t1u 9 t2g 10 t2u
Orbital symmetries:
1 a1g 2 t1u 3 t1u 4 t1u 5 eg
6 t2g 7 t2g 8 t2g 9 eg 10 a1g
11 a1g 12 t1u 13 t1u 14 t1u 15 a1g
16 t2g 17 t2g 18 t2g 19 eg 20 t1u
Time after variat. SCF: 4.3
Time prior to 1st pass: 4.3
Grid_pts file = ./ptatom.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 14 Max. recs in file = 506625431
Grid integrated density: 18.480164469169
Requested integration accuracy: 0.10E-05
Warning: spatial symmetry breaking: beta = 3.02D-01
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 3
Stack Space remaining (MW): 26.21 26213956
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -119.5900499517 -1.20D+02 3.12D-03 9.70D-04 4.4
2.08D-02 2.41D-04
Warning: spatial symmetry breaking: beta = 3.02D-01
d= 0,ls=0.5,diis 2 -119.2960503588 2.94D-01 4.64D-04 1.04D-04 4.4
4.92D-04 2.17D-04
Warning: spatial symmetry breaking: beta = 3.03D-01
d= 0,ls=0.5,diis 3 -119.2961109784 -6.06D-05 1.56D-04 8.20D-06 4.5
1.74D-04 8.11D-06
Warning: spatial symmetry breaking: beta = 3.03D-01
d= 0,ls=0.5,diis 4 -119.2961196001 -8.62D-06 5.67D-05 8.62D-07 4.7
8.61D-05 1.67D-06
Warning: spatial symmetry breaking: beta = 3.03D-01
d= 0,ls=0.5,diis 5 -119.2961217723 -2.17D-06 2.75D-05 2.62D-07 4.8
4.97D-05 4.21D-07
Warning: spatial symmetry breaking: beta = 3.03D-01
d= 0,ls=0.5,diis 6 -119.2961224350 -6.63D-07 2.03D-05 9.17D-08 4.9
2.94D-05 1.23D-07
Warning: spatial symmetry breaking: beta = 3.03D-01
d= 0,ls=0.5,diis 7 -119.2961226457 -2.11D-07 1.28D-05 3.68D-08 4.9
1.71D-05 4.83D-08
Warning: spatial symmetry breaking: beta = 3.03D-01
d= 0,ls=0.5,diis 8 -119.2961227230 -7.73D-08 8.44D-06 1.72D-08 5.0
1.01D-05 1.92D-08
Warning: spatial symmetry breaking: beta = 3.03D-01
d= 0,ls=0.5,diis 9 -119.2961227527 -2.98D-08 5.46D-06 8.69D-09 5.1
5.96D-06 7.97D-09
Total DFT energy = -119.296122764702
One electron energy = -208.343860477327
Coulomb energy = 100.712209136544
Exchange-Corr. energy = -11.664471423919
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000068
Total iterative time = 0.8s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1g 2.0 1.0
a1u 0.0 0.0
a2g 0.0 0.0
a2u 0.0 0.0
eg 2.0 1.0
eu 0.0 0.0
t1g 0.0 0.0
t1u 3.0 3.0
t2g 3.0 3.0
t2u 0.0 0.0
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.776031D+00 Symmetry=a1g
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.007362 1 Pt s 1 0.629688 1 Pt s
3 0.328717 1 Pt s
Vector 2 Occ=1.000000D+00 E=-2.059560D+00 Symmetry=t1u
MO Center= 1.2D-18, 1.8D-15, 1.8D-15, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.840961 1 Pt px 11 0.308071 1 Pt py
13 0.244559 1 Pt px 7 0.231949 1 Pt px
14 0.089590 1 Pt py 8 0.084970 1 Pt py
Vector 3 Occ=1.000000D+00 E=-2.059560D+00 Symmetry=t1u
MO Center= -3.9D-31, 3.5D-31, 1.8D-31, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.848277 1 Pt pz 11 0.277272 1 Pt py
15 0.246687 1 Pt pz 9 0.233967 1 Pt pz
14 0.080633 1 Pt py 10 -0.078648 1 Pt px
8 0.076476 1 Pt py
Vector 4 Occ=1.000000D+00 E=-2.059560D+00 Symmetry=t1u
MO Center= 7.1D-17, 5.1D-16, -1.1D-15, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.794262 1 Pt py 10 -0.298728 1 Pt px
12 -0.287313 1 Pt pz 14 0.230979 1 Pt py
8 0.219069 1 Pt py 13 -0.086873 1 Pt px
15 -0.083553 1 Pt pz 7 -0.082394 1 Pt px
9 -0.079245 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.220445D-01 Symmetry=a1g
MO Center= -3.2D-18, -3.0D-16, 5.8D-17, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.698016 1 Pt s 5 0.580081 1 Pt s
3 -0.480877 1 Pt s 2 -0.416311 1 Pt s
1 -0.260874 1 Pt s 22 0.069216 1 Pt dxx
25 0.069216 1 Pt dyy 27 0.069216 1 Pt dzz
6 0.032384 1 Pt s 34 -0.032390 1 Pt dxx
Vector 6 Occ=1.000000D+00 E=-2.369653D-01 Symmetry=t2g
MO Center= -8.4D-17, -1.2D-16, -5.3D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.273846 1 Pt dxy 26 0.622384 1 Pt dyz
29 0.455971 1 Pt dxy 32 0.222781 1 Pt dyz
24 0.118570 1 Pt dxz 35 0.052311 1 Pt dxy
30 0.042442 1 Pt dxz 38 0.025558 1 Pt dyz
Vector 7 Occ=1.000000D+00 E=-2.369653D-01 Symmetry=t2g
MO Center= -1.5D-15, -1.3D-15, -3.9D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.050610 1 Pt dxz 26 0.819760 1 Pt dyz
23 -0.498315 1 Pt dxy 30 0.376064 1 Pt dxz
32 0.293432 1 Pt dyz 29 -0.178371 1 Pt dxy
36 0.043144 1 Pt dxz 38 0.033664 1 Pt dyz
Vector 8 Occ=1.000000D+00 E=-2.369653D-01 Symmetry=t2g
MO Center= 7.8D-16, -2.4D-15, -1.7D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.982210 1 Pt dyz 24 0.951979 1 Pt dxz
23 0.391284 1 Pt dxy 32 -0.351581 1 Pt dyz
30 0.340759 1 Pt dxz 29 0.140060 1 Pt dxy
38 -0.040335 1 Pt dyz 36 0.039093 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-2.517046D-01 Symmetry=eg
MO Center= 4.1D-16, -1.6D-16, 2.9D-17, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.827454 1 Pt dxx 25 -0.437031 1 Pt dyy
27 -0.390424 1 Pt dzz 28 0.286585 1 Pt dxx
31 -0.151364 1 Pt dyy 33 -0.135221 1 Pt dzz
34 0.028981 1 Pt dxx
Vector 10 Occ=1.000000D+00 E=-2.517046D-01 Symmetry=eg
MO Center= -2.2D-17, -6.0D-16, -3.1D-16, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -0.730051 1 Pt dzz 25 0.703142 1 Pt dyy
33 -0.252850 1 Pt dzz 31 0.243530 1 Pt dyy
22 0.026909 1 Pt dxx 39 -0.025570 1 Pt dzz
Vector 11 Occ=0.000000D+00 E= 4.457513D-03 Symmetry=a1g
MO Center= 6.3D-18, 9.8D-18, -2.6D-18, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.763369 1 Pt s 4 -0.462758 1 Pt s
34 -0.259035 1 Pt dxx 37 -0.259035 1 Pt dyy
39 -0.259035 1 Pt dzz 5 -0.252214 1 Pt s
2 0.148805 1 Pt s 3 0.105690 1 Pt s
1 0.082840 1 Pt s 28 -0.069417 1 Pt dxx
Vector 12 Occ=0.000000D+00 E=-3.935303D-02 Symmetry=t1u
MO Center= -6.2D-16, -1.8D-15, 6.5D-15, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.526254 1 Pt px 16 0.512020 1 Pt px
10 -0.226361 1 Pt px 21 -0.179412 1 Pt pz
18 -0.174559 1 Pt pz 20 0.081770 1 Pt py
17 0.079558 1 Pt py 12 0.077172 1 Pt pz
7 -0.051489 1 Pt px 11 -0.035172 1 Pt py
Vector 13 Occ=0.000000D+00 E=-3.935303D-02 Symmetry=t1u
MO Center= 5.0D-16, -1.1D-14, 2.2D-14, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.494798 1 Pt pz 18 0.481415 1 Pt pz
20 0.230992 1 Pt py 17 0.224745 1 Pt py
12 -0.212831 1 Pt pz 19 0.132796 1 Pt px
16 0.129204 1 Pt px 11 -0.099358 1 Pt py
10 -0.057121 1 Pt px 9 -0.048411 1 Pt pz
Vector 14 Occ=0.000000D+00 E=-3.935303D-02 Symmetry=t1u
MO Center= 1.6D-15, -1.2D-14, -1.0D-15, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505741 1 Pt py 17 0.492062 1 Pt py
11 -0.217538 1 Pt py 21 -0.196986 1 Pt pz
18 -0.191659 1 Pt pz 19 -0.145740 1 Pt px
16 -0.141798 1 Pt px 12 0.084731 1 Pt pz
10 0.062688 1 Pt px 8 -0.049482 1 Pt py
Vector 15 Occ=0.000000D+00 E= 9.827550D-02 Symmetry=a1g
MO Center= 1.1D-17, 6.2D-18, -9.7D-19, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.540364 1 Pt s 5 2.381502 1 Pt s
34 -1.785952 1 Pt dxx 37 -1.785952 1 Pt dyy
39 -1.785952 1 Pt dzz 4 -0.596368 1 Pt s
3 -0.539310 1 Pt s 28 -0.399964 1 Pt dxx
31 -0.399964 1 Pt dyy 33 -0.399964 1 Pt dzz
Vector 16 Occ=0.000000D+00 E= 9.290824D-02 Symmetry=t2g
MO Center= 7.6D-12, -3.6D-12, 2.3D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.682077 1 Pt dxy 38 0.590894 1 Pt dyz
36 0.337788 1 Pt dxz 23 -0.323663 1 Pt dxy
29 -0.198996 1 Pt dxy 26 -0.113699 1 Pt dyz
32 -0.069905 1 Pt dyz 24 -0.064997 1 Pt dxz
30 -0.039962 1 Pt dxz
Vector 17 Occ=0.000000D+00 E= 9.290824D-02 Symmetry=t2g
MO Center= -2.0D-13, -2.9D-14, 4.3D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.762312 1 Pt dxz 38 -0.369751 1 Pt dyz
24 -0.339102 1 Pt dxz 35 -0.224011 1 Pt dxy
30 -0.208488 1 Pt dxz 26 0.071147 1 Pt dyz
32 0.043743 1 Pt dyz 23 0.043104 1 Pt dxy
29 0.026501 1 Pt dxy
Vector 18 Occ=0.000000D+00 E= 9.290824D-02 Symmetry=t2g
MO Center= -1.2D-12, -2.5D-13, 2.3D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.675341 1 Pt dyz 35 -0.642710 1 Pt dxy
26 -0.322367 1 Pt dyz 36 0.269808 1 Pt dxz
32 -0.198199 1 Pt dyz 23 0.123669 1 Pt dxy
29 0.076035 1 Pt dxy 24 -0.051916 1 Pt dxz
30 -0.031919 1 Pt dxz
Vector 19 Occ=0.000000D+00 E= 9.217379D-02 Symmetry=eg
MO Center= -1.7D-15, 2.3D-14, -1.8D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.017650 1 Pt dyy 39 -0.717842 1 Pt dzz
34 -0.299808 1 Pt dxx 25 -0.192304 1 Pt dyy
27 0.135650 1 Pt dzz 31 -0.113927 1 Pt dyy
33 0.080363 1 Pt dzz 22 0.056654 1 Pt dxx
28 0.033564 1 Pt dxx
Vector 20 Occ=0.000000D+00 E= 9.199777D-02 Symmetry=t1u
MO Center= 3.4D-13, 3.5D-13, -3.1D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.214824 1 Pt pz 21 -1.172451 1 Pt pz
17 0.269473 1 Pt py 20 -0.260074 1 Pt py
12 -0.254151 1 Pt pz 16 -0.074097 1 Pt px
19 0.071513 1 Pt px 9 -0.058541 1 Pt pz
11 -0.056376 1 Pt py 15 -0.046656 1 Pt pz
Vector 21 Occ=0.000000D+00 E= 9.199777D-02 Symmetry=t1u
MO Center= -6.7D-12, 2.3D-12, -5.4D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.205550 1 Pt py 20 -1.163500 1 Pt py
18 -0.276847 1 Pt pz 21 0.267190 1 Pt pz
11 -0.252210 1 Pt py 16 -0.154623 1 Pt px
19 0.149230 1 Pt px 8 -0.058094 1 Pt py
12 0.057919 1 Pt pz 14 -0.046299 1 Pt py
Vector 22 Occ=0.000000D+00 E= 9.199777D-02 Symmetry=t1u
MO Center= -6.2D-12, 1.4D-12, 4.6D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.234709 1 Pt px 19 -1.191641 1 Pt px
10 -0.258311 1 Pt px 17 0.167143 1 Pt py
20 -0.161313 1 Pt py 7 -0.059499 1 Pt px
13 -0.047419 1 Pt px 18 0.038234 1 Pt pz
21 -0.036901 1 Pt pz 11 -0.034968 1 Pt py
Vector 23 Occ=0.000000D+00 E= 9.217379D-02 Symmetry=eg
MO Center= 6.4D-12, -1.8D-13, 2.3D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.001986 1 Pt dxx 39 -0.760635 1 Pt dzz
37 -0.241352 1 Pt dyy 22 -0.189344 1 Pt dxx
27 0.143736 1 Pt dzz 28 -0.112173 1 Pt dxx
33 0.085154 1 Pt dzz 25 0.045608 1 Pt dyy
31 0.027019 1 Pt dyy
Vector 24 Occ=0.000000D+00 E= 3.557842D-01 Symmetry=a1g
MO Center= 1.9D-15, -1.4D-15, 6.9D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.809660 1 Pt s 4 -4.638220 1 Pt s
34 -2.713177 1 Pt dxx 37 -2.713177 1 Pt dyy
39 -2.713177 1 Pt dzz 6 1.719054 1 Pt s
28 -1.193446 1 Pt dxx 31 -1.193446 1 Pt dyy
33 -1.193446 1 Pt dzz 2 0.574867 1 Pt s
Vector 25 Occ=0.000000D+00 E= 5.717172D-01 Symmetry=t2g
MO Center= 5.0D-15, 4.0D-15, 7.8D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.627227 1 Pt dyz 30 -1.430504 1 Pt dxz
26 -0.968168 1 Pt dyz 24 0.851121 1 Pt dxz
38 -0.722860 1 Pt dyz 29 0.637386 1 Pt dxy
36 0.635470 1 Pt dxz 23 -0.379232 1 Pt dxy
35 -0.283145 1 Pt dxy
Vector 26 Occ=0.000000D+00 E= 5.717172D-01 Symmetry=t2g
MO Center= 1.4D-14, 7.7D-15, -7.0D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.053284 1 Pt dxy 23 -1.221663 1 Pt dxy
32 -0.929609 1 Pt dyz 35 -0.912126 1 Pt dxy
26 0.553098 1 Pt dyz 38 0.412958 1 Pt dyz
30 -0.142572 1 Pt dxz 24 0.084828 1 Pt dxz
36 0.063335 1 Pt dxz
Vector 27 Occ=0.000000D+00 E= 5.659219D-01 Symmetry=eg
MO Center= -7.4D-17, -1.4D-18, 6.1D-17, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.188314 1 Pt dzz 28 -1.063690 1 Pt dxx
27 -0.700431 1 Pt dzz 22 0.626973 1 Pt dxx
39 -0.530090 1 Pt dzz 34 0.474496 1 Pt dxx
31 -0.124625 1 Pt dyy 25 0.073458 1 Pt dyy
37 0.055593 1 Pt dyy
Vector 28 Occ=0.000000D+00 E= 5.717172D-01 Symmetry=t2g
MO Center= -1.2D-15, -8.2D-16, -3.9D-17, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.741781 1 Pt dxz 32 1.260330 1 Pt dyz
24 -1.036325 1 Pt dxz 36 -0.773748 1 Pt dxz
26 -0.749871 1 Pt dyz 29 0.691548 1 Pt dxy
38 -0.559874 1 Pt dyz 23 -0.411457 1 Pt dxy
35 -0.307205 1 Pt dxy
Vector 29 Occ=0.000000D+00 E= 5.659219D-01 Symmetry=eg
MO Center= -2.6D-18, -4.2D-17, 1.9D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.300195 1 Pt dyy 25 -0.766377 1 Pt dyy
28 -0.758026 1 Pt dxx 37 -0.579998 1 Pt dyy
33 -0.542169 1 Pt dzz 22 0.446805 1 Pt dxx
34 0.338144 1 Pt dxx 27 0.319572 1 Pt dzz
39 0.241854 1 Pt dzz
Vector 30 Occ=0.000000D+00 E= 1.008374D+00 Symmetry=a1g
MO Center= 8.8D-18, 9.3D-17, -3.0D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.221714 1 Pt s 3 -3.776066 1 Pt s
28 -3.790668 1 Pt dxx 31 -3.790668 1 Pt dyy
33 -3.790668 1 Pt dzz 34 -2.160537 1 Pt dxx
37 -2.160537 1 Pt dyy 39 -2.160537 1 Pt dzz
4 1.873544 1 Pt s 6 1.025948 1 Pt s
Vector 31 Occ=0.000000D+00 E= 1.184655D+00 Symmetry=t1u
MO Center= 3.0D-16, 2.4D-15, -6.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.789802 1 Pt pz 12 -1.465125 1 Pt pz
18 -0.892188 1 Pt pz 13 0.483475 1 Pt px
10 -0.395771 1 Pt px 14 -0.375383 1 Pt py
21 0.346005 1 Pt pz 11 0.307287 1 Pt py
9 -0.268114 1 Pt pz 16 -0.241004 1 Pt px
Vector 32 Occ=0.000000D+00 E= 1.184655D+00 Symmetry=t1u
MO Center= -1.9D-14, -1.2D-14, -8.0D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.656525 1 Pt py 11 -1.356025 1 Pt py
13 0.907477 1 Pt px 17 -0.825751 1 Pt py
10 -0.742857 1 Pt px 16 -0.452363 1 Pt px
20 0.320240 1 Pt py 8 -0.248149 1 Pt py
19 0.175433 1 Pt px 7 -0.135941 1 Pt px
Vector 33 Occ=0.000000D+00 E= 1.184655D+00 Symmetry=t1u
MO Center= 1.0D-16, 7.0D-16, -9.6D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.587700 1 Pt px 10 -1.299685 1 Pt px
14 -0.832506 1 Pt py 16 -0.791443 1 Pt px
11 0.681486 1 Pt py 15 -0.603486 1 Pt pz
12 0.494012 1 Pt pz 17 0.414991 1 Pt py
19 0.306934 1 Pt px 18 0.300828 1 Pt pz
Vector 34 Occ=0.000000D+00 E= 3.512749D+00 Symmetry=a1g
MO Center= 1.3D-17, 3.1D-17, -9.5D-18, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.676821 1 Pt s 4 -7.186096 1 Pt s
2 -6.564834 1 Pt s 5 -5.796788 1 Pt s
28 3.676137 1 Pt dxx 31 3.676137 1 Pt dyy
33 3.676137 1 Pt dzz 1 -1.199802 1 Pt s
34 1.175391 1 Pt dxx 37 1.175391 1 Pt dyy
Vector 35 Occ=0.000000D+00 E= 1.443441D+01 Symmetry=a1g
MO Center= 7.1D-20, 8.4D-20, -2.6D-18, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 28.206397 1 Pt s 4 16.804003 1 Pt s
2 -13.563016 1 Pt s 22 -12.141169 1 Pt dxx
25 -12.141169 1 Pt dyy 27 -12.141169 1 Pt dzz
28 -3.911833 1 Pt dxx 31 -3.911833 1 Pt dyy
33 -3.911833 1 Pt dzz 1 3.298231 1 Pt s
Vector 36 Occ=0.000000D+00 E= 4.610545D+01 Symmetry=t1u
MO Center= 1.1D-18, -7.2D-19, -7.5D-18, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.175604 1 Pt pz 12 0.680272 1 Pt pz
7 -0.416281 1 Pt px 15 -0.373420 1 Pt pz
10 -0.240884 1 Pt px 13 0.132228 1 Pt px
18 0.116832 1 Pt pz 21 -0.043838 1 Pt pz
16 -0.041370 1 Pt px 8 -0.026045 1 Pt py
Vector 37 Occ=0.000000D+00 E= 4.610545D+01 Symmetry=t1u
MO Center= -2.9D-18, 1.1D-17, -2.4D-19, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.239740 1 Pt py 11 0.717385 1 Pt py
14 -0.393793 1 Pt py 7 -0.136460 1 Pt px
17 0.123205 1 Pt py 10 -0.078964 1 Pt px
20 -0.046229 1 Pt py 13 0.043345 1 Pt px
Vector 38 Occ=0.000000D+00 E= 4.610545D+01 Symmetry=t1u
MO Center= -7.0D-19, 2.0D-18, -2.8D-18, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.167947 1 Pt px 10 0.675842 1 Pt px
9 0.416573 1 Pt pz 13 -0.370988 1 Pt px
12 0.241053 1 Pt pz 8 0.135565 1 Pt py
15 -0.132321 1 Pt pz 16 0.116071 1 Pt px
11 0.078446 1 Pt py 19 -0.043552 1 Pt px
Vector 39 Occ=0.000000D+00 E= 1.487858D+02 Symmetry=a1g
MO Center= -1.3D-19, 2.7D-19, -3.7D-20, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 13.807908 1 Pt s 4 10.730358 1 Pt s
22 -6.871205 1 Pt dxx 25 -6.871205 1 Pt dyy
27 -6.871205 1 Pt dzz 2 -5.499525 1 Pt s
1 3.761813 1 Pt s 28 -2.766072 1 Pt dxx
31 -2.766072 1 Pt dyy 33 -2.766072 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.754385D+00 Symmetry=a1g
MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.011048 1 Pt s 1 0.630652 1 Pt s
3 0.326404 1 Pt s
Vector 2 Occ=1.000000D+00 E=-2.034649D+00 Symmetry=t1u
MO Center= -1.6D-15, -8.3D-17, -1.5D-15, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.852121 1 Pt pz 11 -0.282610 1 Pt py
15 0.242674 1 Pt pz 9 0.234682 1 Pt pz
14 -0.080484 1 Pt py 8 -0.077833 1 Pt py
10 0.063982 1 Pt px
Vector 3 Occ=1.000000D+00 E=-2.034649D+00 Symmetry=t1u
MO Center= -8.8D-17, -2.3D-16, -5.2D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.648536 1 Pt py 10 0.600477 1 Pt px
14 0.184695 1 Pt py 8 0.178613 1 Pt py
13 0.171008 1 Pt px 12 0.170003 1 Pt pz
7 0.165377 1 Pt px 15 0.048415 1 Pt pz
9 0.046820 1 Pt pz
Vector 4 Occ=1.000000D+00 E=-2.034649D+00 Symmetry=t1u
MO Center= 5.0D-16, -8.2D-18, -4.2D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.667388 1 Pt px 11 -0.556422 1 Pt py
12 -0.234651 1 Pt pz 13 0.190064 1 Pt px
7 0.183805 1 Pt px 14 -0.158462 1 Pt py
8 -0.153244 1 Pt py 15 -0.066826 1 Pt pz
9 -0.064625 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.019724D-01 Symmetry=eg
MO Center= -4.6D-16, 3.2D-16, 6.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.804109 1 Pt dzz 22 -0.576240 1 Pt dxx
33 0.272388 1 Pt dzz 25 -0.227869 1 Pt dyy
28 -0.195199 1 Pt dxx 31 -0.077190 1 Pt dyy
39 0.039634 1 Pt dzz 34 -0.028402 1 Pt dxx
Vector 6 Occ=1.000000D+00 E=-2.130751D-01 Symmetry=t2g
MO Center= 3.9D-16, -4.9D-16, 8.2D-16, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.129405 1 Pt dyz 24 -0.884903 1 Pt dxz
32 0.383895 1 Pt dyz 30 -0.300786 1 Pt dxz
23 -0.061968 1 Pt dxy 38 0.050655 1 Pt dyz
36 -0.039688 1 Pt dxz
Vector 7 Occ=1.000000D+00 E=-2.130751D-01 Symmetry=t2g
MO Center= -6.7D-15, 1.1D-15, -1.2D-14, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.081218 1 Pt dxz 26 0.821498 1 Pt dyz
23 -0.467500 1 Pt dxy 30 0.367516 1 Pt dxz
32 0.279234 1 Pt dyz 29 -0.158908 1 Pt dxy
36 0.048493 1 Pt dxz 38 0.036845 1 Pt dyz
Vector 8 Occ=1.000000D+00 E=-2.130751D-01 Symmetry=t2g
MO Center= 2.4D-15, 1.7D-14, 4.4D-15, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.356485 1 Pt dxy 29 0.461081 1 Pt dxy
26 0.334716 1 Pt dyz 24 0.332208 1 Pt dxz
32 0.113773 1 Pt dyz 30 0.112920 1 Pt dxz
35 0.060839 1 Pt dxy
Vector 9 Occ=0.000000D+00 E=-2.019724D-01 Symmetry=eg
MO Center= 2.8D-15, -3.7D-16, 3.7D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.796939 1 Pt dyy 22 -0.595808 1 Pt dxx
31 0.269950 1 Pt dyy 27 -0.201131 1 Pt dzz
28 -0.201820 1 Pt dxx 33 -0.068130 1 Pt dzz
37 0.039331 1 Pt dyy 34 -0.029405 1 Pt dxx
Vector 10 Occ=0.000000D+00 E=-1.843919D-01 Symmetry=a1g
MO Center= -3.7D-16, -8.6D-16, 1.2D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.632327 1 Pt s 5 0.628589 1 Pt s
3 -0.449019 1 Pt s 2 -0.417441 1 Pt s
1 -0.256013 1 Pt s 22 0.066621 1 Pt dxx
25 0.066621 1 Pt dyy 27 0.066621 1 Pt dzz
6 0.046553 1 Pt s 34 -0.035198 1 Pt dxx
Vector 11 Occ=0.000000D+00 E= 1.482091D-02 Symmetry=a1g
MO Center= -1.4D-17, -5.4D-17, 1.1D-17, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.971802 1 Pt s 4 -0.508966 1 Pt s
34 -0.404622 1 Pt dxx 37 -0.404622 1 Pt dyy
39 -0.404622 1 Pt dzz 2 0.148329 1 Pt s
28 -0.101090 1 Pt dxx 31 -0.101090 1 Pt dyy
33 -0.101090 1 Pt dzz 5 -0.085692 1 Pt s
Vector 12 Occ=0.000000D+00 E=-1.468993D-02 Symmetry=t1u
MO Center= 1.1D-15, 1.9D-15, 7.2D-16, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.529524 1 Pt pz 18 0.380487 1 Pt pz
20 0.361277 1 Pt py 17 0.259594 1 Pt py
12 -0.179845 1 Pt pz 11 -0.122703 1 Pt py
19 -0.046550 1 Pt px 9 -0.040944 1 Pt pz
16 -0.033448 1 Pt px 8 -0.027935 1 Pt py
Vector 13 Occ=0.000000D+00 E=-1.468993D-02 Symmetry=t1u
MO Center= 1.3D-14, -7.2D-15, 1.9D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.407765 1 Pt px 20 -0.392968 1 Pt py
21 0.303955 1 Pt pz 16 0.292997 1 Pt px
17 -0.282365 1 Pt py 18 0.218405 1 Pt pz
10 -0.138491 1 Pt px 11 0.133466 1 Pt py
12 -0.103234 1 Pt pz 7 -0.031529 1 Pt px
Vector 14 Occ=0.000000D+00 E=-1.468993D-02 Symmetry=t1u
MO Center= -2.8D-14, -5.9D-14, -5.1D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.494616 1 Pt px 20 0.357966 1 Pt py
16 0.355404 1 Pt px 17 0.257215 1 Pt py
21 -0.200747 1 Pt pz 10 -0.167989 1 Pt px
18 -0.144246 1 Pt pz 11 -0.121578 1 Pt py
12 0.068181 1 Pt pz 7 -0.038245 1 Pt px
Vector 15 Occ=0.000000D+00 E= 1.137016D-01 Symmetry=a1g
MO Center= -6.4D-17, -1.4D-16, 6.5D-19, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.624457 1 Pt s 6 2.416015 1 Pt s
34 -1.817707 1 Pt dxx 37 -1.817707 1 Pt dyy
39 -1.817707 1 Pt dzz 4 -0.649258 1 Pt s
3 -0.556945 1 Pt s 28 -0.418207 1 Pt dxx
31 -0.418207 1 Pt dyy 33 -0.418207 1 Pt dzz
Vector 16 Occ=0.000000D+00 E= 1.110089D-01 Symmetry=t2g
MO Center= -2.1D-13, 5.5D-13, -2.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.618158 1 Pt dxy 36 -0.687586 1 Pt dxz
38 -0.460932 1 Pt dyz 23 -0.304892 1 Pt dxy
29 -0.196115 1 Pt dxy 24 0.129554 1 Pt dxz
26 0.086848 1 Pt dyz 30 0.083333 1 Pt dxz
32 0.055863 1 Pt dyz
Vector 17 Occ=0.000000D+00 E= 1.110089D-01 Symmetry=t2g
MO Center= -9.1D-15, 1.9D-13, 1.8D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.251585 1 Pt dxz 38 1.028148 1 Pt dyz
35 0.824690 1 Pt dxy 24 -0.235822 1 Pt dxz
26 -0.193723 1 Pt dyz 23 -0.155387 1 Pt dxy
30 -0.151688 1 Pt dxz 32 -0.124608 1 Pt dyz
29 -0.099950 1 Pt dxy
Vector 18 Occ=0.000000D+00 E= 1.110089D-01 Symmetry=t2g
MO Center= 2.2D-14, -2.6D-14, 1.5D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.426226 1 Pt dyz 36 -1.124468 1 Pt dxz
26 -0.268728 1 Pt dyz 24 0.211871 1 Pt dxz
32 -0.172854 1 Pt dyz 30 0.136282 1 Pt dxz
35 -0.071547 1 Pt dxy
Vector 19 Occ=0.000000D+00 E= 1.135777D-01 Symmetry=eg
MO Center= -7.4D-12, -9.9D-12, -1.6D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.019502 1 Pt dzz 34 -0.730594 1 Pt dxx
37 -0.288908 1 Pt dyy 27 -0.192275 1 Pt dzz
22 0.137788 1 Pt dxx 33 -0.127890 1 Pt dzz
28 0.091649 1 Pt dxx 25 0.054487 1 Pt dyy
31 0.036242 1 Pt dyy
Vector 20 Occ=0.000000D+00 E= 1.147249D-01 Symmetry=t1u
MO Center= 8.3D-14, -6.4D-13, -5.6D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.215259 1 Pt px 19 -1.098823 1 Pt px
17 -0.361764 1 Pt py 20 0.327103 1 Pt py
10 -0.251429 1 Pt px 18 0.220182 1 Pt pz
21 -0.199086 1 Pt pz 11 0.074847 1 Pt py
7 -0.058194 1 Pt px 13 -0.055188 1 Pt px
Vector 21 Occ=0.000000D+00 E= 1.147249D-01 Symmetry=t1u
MO Center= -3.8D-14, 1.5D-14, 1.3D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.266863 1 Pt pz 21 -1.145483 1 Pt pz
12 -0.262105 1 Pt pz 16 -0.195564 1 Pt px
19 0.176827 1 Pt px 17 0.114108 1 Pt py
20 -0.103175 1 Pt py 9 -0.060665 1 Pt pz
15 -0.057531 1 Pt pz 10 0.040461 1 Pt px
Vector 22 Occ=0.000000D+00 E= 1.147249D-01 Symmetry=t1u
MO Center= 3.0D-11, -8.6D-11, 6.3D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.229762 1 Pt py 20 -1.111936 1 Pt py
16 0.375644 1 Pt px 19 -0.339653 1 Pt px
11 -0.254429 1 Pt py 10 -0.077718 1 Pt px
8 -0.058888 1 Pt py 14 -0.055846 1 Pt py
18 -0.052778 1 Pt pz 21 0.047722 1 Pt pz
Vector 23 Occ=0.000000D+00 E= 1.135777D-01 Symmetry=eg
MO Center= -2.2D-11, 9.6D-11, 1.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.010416 1 Pt dyy 34 -0.755409 1 Pt dxx
39 -0.255007 1 Pt dzz 25 -0.190600 1 Pt dyy
22 0.142496 1 Pt dxx 31 -0.126764 1 Pt dyy
28 0.094771 1 Pt dxx 27 0.048103 1 Pt dzz
33 0.031992 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 3.752955D-01 Symmetry=a1g
MO Center= -1.2D-16, -3.1D-16, 3.1D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.854109 1 Pt s 4 -4.605823 1 Pt s
34 -2.696438 1 Pt dxx 37 -2.696438 1 Pt dyy
39 -2.696438 1 Pt dzz 6 1.681562 1 Pt s
28 -1.226560 1 Pt dxx 31 -1.226560 1 Pt dyy
33 -1.226560 1 Pt dzz 2 0.593260 1 Pt s
Vector 25 Occ=0.000000D+00 E= 5.981586D-01 Symmetry=t2g
MO Center= -3.7D-16, -3.1D-16, 1.1D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.775159 1 Pt dxz 32 1.402161 1 Pt dyz
24 -1.044372 1 Pt dxz 26 -0.824928 1 Pt dyz
36 -0.782528 1 Pt dxz 38 -0.618102 1 Pt dyz
29 0.042841 1 Pt dxy 23 -0.025205 1 Pt dxy
Vector 26 Occ=0.000000D+00 E= 5.981586D-01 Symmetry=t2g
MO Center= -1.2D-17, -1.6D-17, 5.8D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.774997 1 Pt dyz 30 -1.399707 1 Pt dxz
26 -1.044276 1 Pt dyz 24 0.823484 1 Pt dxz
38 -0.782456 1 Pt dyz 36 0.617021 1 Pt dxz
29 -0.096369 1 Pt dxy 23 0.056696 1 Pt dxy
35 0.042481 1 Pt dxy
Vector 27 Occ=0.000000D+00 E= 6.051265D-01 Symmetry=eg
MO Center= -6.6D-18, -4.0D-17, 2.9D-18, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.267009 1 Pt dzz 28 -0.907964 1 Pt dxx
27 -0.745706 1 Pt dzz 39 -0.555689 1 Pt dzz
22 0.534388 1 Pt dxx 34 0.398218 1 Pt dxx
31 -0.359045 1 Pt dyy 25 0.211318 1 Pt dyy
37 0.157471 1 Pt dyy
Vector 28 Occ=0.000000D+00 E= 5.981586D-01 Symmetry=t2g
MO Center= -3.5D-15, 3.2D-14, -1.4D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.260079 1 Pt dxy 23 -1.329663 1 Pt dxy
35 -0.996291 1 Pt dxy 30 -0.093332 1 Pt dxz
24 0.054910 1 Pt dxz 32 0.049106 1 Pt dyz
36 0.041143 1 Pt dxz 26 -0.028890 1 Pt dyz
Vector 29 Occ=0.000000D+00 E= 6.051265D-01 Symmetry=eg
MO Center= 3.3D-17, -1.1D-16, 7.4D-18, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.255722 1 Pt dyy 28 -0.938804 1 Pt dxx
25 -0.739059 1 Pt dyy 22 0.552535 1 Pt dxx
37 -0.550738 1 Pt dyy 34 0.411743 1 Pt dxx
33 -0.316919 1 Pt dzz 27 0.186523 1 Pt dzz
39 0.138995 1 Pt dzz
Vector 30 Occ=0.000000D+00 E= 1.038074D+00 Symmetry=a1g
MO Center= -4.5D-17, -2.0D-16, 4.8D-17, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.127449 1 Pt s 3 -3.783063 1 Pt s
28 -3.779791 1 Pt dxx 31 -3.779791 1 Pt dyy
33 -3.779791 1 Pt dzz 34 -2.134522 1 Pt dxx
37 -2.134522 1 Pt dyy 39 -2.134522 1 Pt dzz
4 1.919855 1 Pt s 6 1.009593 1 Pt s
Vector 31 Occ=0.000000D+00 E= 1.218340D+00 Symmetry=t1u
MO Center= 9.6D-16, 5.2D-16, -8.2D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.352217 1 Pt pz 12 -1.106838 1 Pt pz
14 -1.079612 1 Pt py 11 0.883701 1 Pt py
13 0.764841 1 Pt px 18 -0.667639 1 Pt pz
10 -0.626049 1 Pt px 17 0.533043 1 Pt py
16 -0.377630 1 Pt px 21 0.257519 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 1.218340D+00 Symmetry=t1u
MO Center= -7.8D-17, 1.0D-16, -1.8D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.525597 1 Pt py 11 -1.248755 1 Pt py
13 0.832849 1 Pt px 17 -0.753242 1 Pt py
15 0.746962 1 Pt pz 10 -0.681716 1 Pt px
12 -0.611415 1 Pt pz 16 -0.411207 1 Pt px
18 -0.368802 1 Pt pz 20 0.290538 1 Pt py
Vector 33 Occ=0.000000D+00 E= 1.218340D+00 Symmetry=t1u
MO Center= 2.8D-15, -2.4D-14, 1.8D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.516712 1 Pt px 10 -1.241483 1 Pt px
15 -1.092058 1 Pt pz 12 0.893888 1 Pt pz
16 -0.748856 1 Pt px 18 0.539188 1 Pt pz
14 -0.293305 1 Pt py 19 0.288846 1 Pt px
11 0.240081 1 Pt py 7 -0.227067 1 Pt px
Vector 34 Occ=0.000000D+00 E= 3.545201D+00 Symmetry=a1g
MO Center= 3.8D-18, -8.6D-17, 1.4D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 10.658877 1 Pt s 4 -7.202624 1 Pt s
2 -6.554478 1 Pt s 5 -5.782054 1 Pt s
28 3.675274 1 Pt dxx 31 3.675274 1 Pt dyy
33 3.675274 1 Pt dzz 1 -1.200835 1 Pt s
34 1.171631 1 Pt dxx 37 1.171631 1 Pt dyy
Vector 35 Occ=0.000000D+00 E= 1.445924D+01 Symmetry=a1g
MO Center= -1.0D-17, -2.3D-17, -2.7D-18, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 28.211606 1 Pt s 4 16.799592 1 Pt s
2 -13.566618 1 Pt s 22 -12.140958 1 Pt dxx
25 -12.140958 1 Pt dyy 27 -12.140958 1 Pt dzz
28 -3.910260 1 Pt dxx 31 -3.910260 1 Pt dyy
33 -3.910260 1 Pt dzz 1 3.297365 1 Pt s
Vector 36 Occ=0.000000D+00 E= 4.611714D+01 Symmetry=t1u
MO Center= -6.2D-19, 7.1D-19, -1.4D-18, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.070591 1 Pt pz 12 0.619591 1 Pt pz
8 -0.578673 1 Pt py 15 -0.340148 1 Pt pz
11 -0.334900 1 Pt py 7 0.273934 1 Pt px
14 0.183856 1 Pt py 10 0.158536 1 Pt px
18 0.106390 1 Pt pz 13 -0.087034 1 Pt px
Vector 37 Occ=0.000000D+00 E= 4.611714D+01 Symmetry=t1u
MO Center= -4.2D-18, -2.9D-18, -2.3D-19, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.018729 1 Pt py 7 0.600556 1 Pt px
11 0.589577 1 Pt py 9 0.396976 1 Pt pz
10 0.347564 1 Pt px 14 -0.323670 1 Pt py
12 0.229745 1 Pt pz 13 -0.190809 1 Pt px
15 -0.126127 1 Pt pz 17 0.101237 1 Pt py
Vector 38 Occ=0.000000D+00 E= 4.611714D+01 Symmetry=t1u
MO Center= 5.6D-18, -2.4D-18, -2.7D-18, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.058470 1 Pt px 10 0.612576 1 Pt px
9 -0.502307 1 Pt pz 8 -0.428246 1 Pt py
13 -0.336297 1 Pt px 12 -0.290704 1 Pt pz
11 -0.247842 1 Pt py 15 0.159593 1 Pt pz
14 0.136062 1 Pt py 16 0.105186 1 Pt px
Vector 39 Occ=0.000000D+00 E= 1.487957D+02 Symmetry=a1g
MO Center= 2.3D-18, -1.9D-18, 3.4D-19, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 13.809035 1 Pt s 4 10.730862 1 Pt s
22 -6.871638 1 Pt dxx 25 -6.871638 1 Pt dyy
27 -6.871638 1 Pt dzz 2 -5.500072 1 Pt s
1 3.761922 1 Pt s 28 -2.766169 1 Pt dxx
31 -2.766169 1 Pt dyy 33 -2.766169 1 Pt dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 3 2 4 10 8 7 6 9 5
overlap 1.000 0.869 0.793 0.712 1.000 0.967 1.000 0.967 0.741 0.741
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 14 12 13 15 17 18 18 23 21
overlap 0.996 0.899 0.937 0.878 0.996 0.733 0.756 0.646 0.872 0.985
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 20 19 24 26 28 27 25 29 30
overlap 0.895 0.901 0.872 1.000 0.945 0.902 0.983 0.957 0.983 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 31 32 33 34 35 36 37 37 39
overlap 0.893 0.939 0.925 1.000 1.000 0.745 0.754 0.646 1.000
--------------------------
Expectation value of S2:
--------------------------
<S2> = 2.0004 (Exact = 2.0000)
Task times cpu: 1.0s wall: 1.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2858 2730 9.97e+04 3.99e+04 9862 0 0 5354
number of processes/call -8.46e+13 9.85e+12 -4.39e+14 0.00e+00 0.00e+00
bytes total: 1.52e+08 4.14e+07 1.20e+08 0.00e+00 0.00e+00 4.28e+04
bytes remote: 2.19e+07 5.82e+06 9.42e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 766584 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 88, address 0x7ff69dc1b320:
type of elements: double precision
number of elements: 33554432
address of client space: 0x7ff69dc1b380
index for client space: 17586575385117
total number of bytes: 268435560
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 1 0
maximum number of blocks 41 62
current total bytes 268435560 0
maximum total bytes 269924824 22512872
maximum total K-bytes 269925 22513
maximum total M-bytes 270 23
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, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 5.2s wall: 5.2s
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