Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=78988 datafilename=mo_orbital_nwchemarrows-2024-7-15-20-25-185231.out-449175-2024-7-16-13:40:36
argument 1 = /people/bylaska/Work/SNWC/tifany-130535-perm/tifany-130535.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-130535-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-130535-perm
######################### START NWCHEM INPUT DECK - NWJOB 675774 ########################
#
# queue_nwchem_JobId: 616c3c3485ac972d9861cc59
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-130535.nw
#nwchem_output tifany-130535.out00
#nwchem_done tifany-130535.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-130535-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 130535 ########################
#
# NWChemJobId: 616bd17b016dc823ee9738f6
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Oct 17 00:32:06 2021
# - adding tag osmiles:[Pt+][F]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 130535
# - mformula = F1Pt1
# - name = [Pt+][F]
# - smiles = [Pt+][F]
# - csmiles = F[Pt+]
# - InChI = InChI=1S/FH.Pt/h1H;/q;+2/p-1
# - InChIKey = FQXRZCZLKOGSDW-UHFFFAOYSA-M
# - pubchem_cid = 11422237
# - pubchem_smiles = F[Pt+]
# - pubchem_iupac = fluoroplatinum(1+)
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 3
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# F ________________________ Pt
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3"
#
#vtag= osmiles:[Pt+][F]:osmiles
echo
start dft-pbe0-130535
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Pt 0.91998 -0.04285 0.05758
F 2.87077 -0.04285 0.05758
end
basis "ao basis" cartesian print
F library "6-311++G(2d,2p)"
Pt library Def2-TZVP
end
ecp
Pt library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 3
xc pbe0
cgmin
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe0-130535.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
44
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe0-130535.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
45
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe0-130535.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
42
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe0-130535.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
43
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 130535 ########################
# queue_name: nwchem :queue_name
# label:tifany-130535.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-130535 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Volumes/LaCie/Projects/Tratnyek/ForTifany/tifany-130535:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 675774 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
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 = node374.local
program = /scratch/nwchem
date = Sun Oct 17 16:29:06 2021
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-130535-perm/tifany-130535.nw
prefix = dft-pbe0-130535.
data base = /people/bylaska/Work/SNWC/tifany-130535-perm/dft-pbe0-130535.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-130535-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-130535-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 -0.20180586 0.00000000 0.00000000
2 F 9.0000 1.74898414 0.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
F 18.998400
Effective nuclear repulsion energy (a.u.) 190.4266624279
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.95079
XYZ format geometry
-------------------
2
geometry
Pt -0.20180586 0.00000000 0.00000000
F 1.74898414 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 F | 1 Pt | 3.68646 | 1.95079
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
Pt (Platinum)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.00000000E+01 0.271483
1 S 2.70000000E+01 -0.422268
1 S 1.44083186E+01 0.443616
2 S 5.53357880E+00 1.000000
3 S 1.29864382E+00 1.000000
4 S 5.87593931E-01 1.000000
5 S 1.38455873E-01 1.000000
6 S 4.92044599E-02 1.000000
7 P 1.55000000E+01 -0.156727
7 P 1.40000000E+01 0.238534
7 P 6.11612123E+00 -0.310414
7 P 1.57155864E+00 0.564735
8 P 7.51325108E-01 1.000000
9 P 3.33064668E-01 1.000000
10 P 5.70000000E-02 1.000000
11 D 8.32079376E+00 0.062946
11 D 7.42072265E+00 -0.090272
11 D 1.65704106E+00 0.168125
11 D 7.39435700E-01 0.250454
12 D 3.05108560E-01 1.000000
13 D 1.13504053E-01 1.000000
14 F 6.68130000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
ECP "ecp basis" -> "" (cartesian)
-----
Pt (Platinum) Replaces 60 electrons
--------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 3.309569 24.314376
2 U-s Both 2.00 13.428651 579.223861
2 U-s Both 2.00 6.714326 29.669491
2 U-s Both 2.00 3.309569 -24.314376
3 U-p Both 2.00 10.365944 280.860774
3 U-p Both 2.00 5.182972 26.745382
3 U-p Both 2.00 3.309569 -24.314376
4 U-d Both 2.00 7.600479 120.396444
4 U-d Both 2.00 3.800240 15.810921
4 U-d Both 2.00 3.309569 -24.314376
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 -0.20180586 0.00000000 0.00000000
2 F 9.0000 1.74898414 0.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
F 18.998400
Effective nuclear repulsion energy (a.u.) 190.4266624279
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -232.51603521
Renormalizing density from 27.00 to 26
Non-variational initial energy
------------------------------
Total energy = -213.760993
1-e energy = -417.800892
2-e energy = 160.095285
HOMO = -0.838895
LUMO = -0.796569
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.4665451817 1.50D+00 2.42D-01 1.7
Setting level-shift to 2.38 to force positive preconditioner
2 -218.6362772070 6.34D-01 1.71D-01 2.6
3 -218.6587674834 3.28D-01 6.84D-02 3.8
4 -218.6680270889 2.25D-02 9.16D-03 7.2
5 -218.6687171317 1.03D-02 5.21D-03 13.1
6 -218.6689474945 2.61D-03 1.06D-03 19.7
7 -218.6689510937 8.01D-04 3.85D-04 24.7
8 -218.6689517451 3.39D-04 1.45D-04 28.8
Total DFT energy = -218.668951745132
One electron energy = -427.189930393134
Coulomb energy = 186.251391942359
Exchange-Corr. energy = -21.675027700803
Nuclear repulsion energy = 43.944614406446
Numeric. integr. density = 25.999996160839
Total iterative time = 27.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.504929D+01
MO Center= 1.7D+00, 5.8D-16, 1.0D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548668 2 F s 48 0.468042 2 F s
Vector 2 Occ=1.000000D+00 E=-4.352689D+00
MO Center= -2.1D-01, -7.4D-14, -1.9D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001237 1 Pt s 2 -0.899394 1 Pt s
4 0.361531 1 Pt s 1 0.304669 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.628516D+00
MO Center= -2.0D-01, -1.4D-13, -9.7D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.494940 1 Pt px 7 0.456779 1 Pt px
13 0.105646 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.577188D+00
MO Center= -2.0D-01, -7.2D-14, -8.2D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493224 1 Pt py 8 0.455662 1 Pt py
14 0.108142 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.570002D+00
MO Center= -2.0D-01, -9.7D-14, 9.1D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492489 1 Pt pz 9 0.454865 1 Pt pz
15 0.107935 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.451900D+00
MO Center= 1.7D+00, 2.5D-13, 1.6D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.609903 2 F s 56 0.424243 2 F s
48 -0.198999 2 F s 47 -0.129627 2 F s
3 -0.066568 1 Pt s 5 -0.051110 1 Pt s
25 0.050978 1 Pt dxx 10 -0.048238 1 Pt px
4 0.043941 1 Pt s 57 -0.039594 2 F px
Vector 7 Occ=1.000000D+00 E=-7.828153D-01
MO Center= 1.1D+00, 1.1D-12, 4.8D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.404581 1 Pt dxx 53 -0.350258 2 F px
57 -0.278546 2 F px 25 0.274062 1 Pt dxx
49 -0.238430 2 F px 24 -0.236726 1 Pt dzz
22 -0.188219 1 Pt dyy 3 -0.158219 1 Pt s
52 -0.120223 2 F s 4 0.090573 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.422889D-01
MO Center= 9.7D-01, -1.2D-11, 4.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.745234 1 Pt dxy 26 0.377255 1 Pt dxy
54 0.353475 2 F py 58 0.296328 2 F py
50 0.243186 2 F py 32 0.083673 1 Pt dxy
71 -0.031088 2 F dxy 21 -0.029774 1 Pt dxz
14 0.027202 1 Pt py
Vector 9 Occ=1.000000D+00 E=-7.176234D-01
MO Center= 9.4D-01, -2.9D-13, -9.7D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.750785 1 Pt dxz 27 0.393176 1 Pt dxz
55 0.343010 2 F pz 59 0.294204 2 F pz
51 0.236765 2 F pz 33 0.093227 1 Pt dxz
72 -0.031518 2 F dxz 15 0.030830 1 Pt pz
20 0.029996 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.535651D-01
MO Center= -1.6D-01, -6.2D-11, 3.3D-12, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.647230 1 Pt dzz 22 -0.527556 1 Pt dyy
30 0.354274 1 Pt dzz 28 -0.243222 1 Pt dyy
19 -0.135894 1 Pt dxx 23 0.094010 1 Pt dyz
36 0.086290 1 Pt dzz 3 -0.083964 1 Pt s
53 -0.075680 2 F px 57 -0.069903 2 F px
Vector 11 Occ=1.000000D+00 E=-6.530132D-01
MO Center= 5.3D-01, 6.5D-11, -7.4D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.002990 1 Pt dxy 26 0.472769 1 Pt dxy
54 -0.313664 2 F py 58 -0.269922 2 F py
50 -0.216099 2 F py 32 0.100417 1 Pt dxy
14 -0.059865 1 Pt py 11 0.045620 1 Pt py
21 -0.040072 1 Pt dxz 38 -0.038789 1 Pt fxxy
Vector 12 Occ=1.000000D+00 E=-6.485332D-01
MO Center= -2.1D-01, -9.4D-13, -1.7D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214072 1 Pt dyz 29 0.619360 1 Pt dyz
35 0.146269 1 Pt dyz 22 0.048578 1 Pt dyy
24 -0.048576 1 Pt dzz 41 -0.025853 1 Pt fxyz
Vector 13 Occ=1.000000D+00 E=-6.262160D-01
MO Center= 5.6D-01, 1.1D-12, 4.6D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.978286 1 Pt dxz 27 0.475966 1 Pt dxz
55 -0.315948 2 F pz 59 -0.279768 2 F pz
51 -0.218581 2 F pz 33 0.110139 1 Pt dxz
15 -0.064737 1 Pt pz 12 0.048342 1 Pt pz
63 -0.040551 2 F pz 20 0.039085 1 Pt dxy
Vector 14 Occ=1.000000D+00 E=-6.212548D-01
MO Center= 2.3D-01, 1.0D-11, 6.1D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.564060 1 Pt dxx 22 -0.416377 1 Pt dyy
3 0.286379 1 Pt s 28 -0.281773 1 Pt dyy
53 0.231373 2 F px 57 0.214816 2 F px
25 0.184249 1 Pt dxx 49 0.158784 2 F px
2 -0.153979 1 Pt s 30 -0.124226 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.264420D-01
MO Center= -5.4D-01, -8.6D-12, -4.2D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.631090 1 Pt s 3 -0.545644 1 Pt s
2 0.311861 1 Pt s 60 -0.243458 2 F s
31 0.214598 1 Pt dxx 6 0.211158 1 Pt s
25 0.184776 1 Pt dxx 57 0.182465 2 F px
53 0.174112 2 F px 19 0.160151 1 Pt dxx
Vector 16 Occ=0.000000D+00 E=-2.199731D-01
MO Center= -3.2D-01, -2.7D-13, 8.2D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.903059 1 Pt pz 15 0.485200 1 Pt pz
12 -0.342170 1 Pt pz 9 -0.112782 1 Pt pz
21 0.092806 1 Pt dxz 39 -0.090077 1 Pt fxxz
55 -0.079798 2 F pz 33 -0.076018 1 Pt dxz
44 -0.074801 1 Pt fyyz 46 -0.070755 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.182484D-01
MO Center= -3.3D-01, 1.8D-11, 2.0D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.901114 1 Pt py 14 0.478884 1 Pt py
11 -0.339600 1 Pt py 8 -0.112435 1 Pt py
20 0.090645 1 Pt dxy 32 -0.084835 1 Pt dxy
38 -0.081209 1 Pt fxxy 54 -0.077632 2 F py
43 -0.072222 1 Pt fyyy 45 -0.069064 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.601226D-01
MO Center= -1.8D-01, -1.6D-11, -7.0D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.136961 1 Pt px 6 0.378354 1 Pt s
60 -0.308875 2 F s 13 0.255153 1 Pt px
10 -0.210918 1 Pt px 56 -0.189401 2 F s
19 0.187481 1 Pt dxx 52 -0.156619 2 F s
3 -0.137744 1 Pt s 5 0.135228 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.238164D-02
MO Center= -6.1D-01, -2.9D-12, 3.3D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.259984 1 Pt s 4 -2.005005 1 Pt s
5 1.560498 1 Pt s 31 -1.519415 1 Pt dxx
34 -1.375220 1 Pt dyy 36 -1.366749 1 Pt dzz
25 -1.054755 1 Pt dxx 28 -1.043789 1 Pt dyy
30 -1.046602 1 Pt dzz 3 0.683115 1 Pt s
Vector 20 Occ=0.000000D+00 E= 2.816445D-02
MO Center= 1.4D+00, 6.3D-11, 3.6D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.360129 2 F px 5 1.330220 1 Pt s
31 1.336701 1 Pt dxx 60 -1.300346 2 F s
16 1.142848 1 Pt px 36 -0.390812 1 Pt dzz
56 -0.366140 2 F s 25 -0.359439 1 Pt dxx
57 -0.243521 2 F px 4 -0.239423 1 Pt s
Vector 21 Occ=0.000000D+00 E= 4.399123D-02
MO Center= 5.1D-01, -4.3D-11, -2.5D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.366075 1 Pt dxy 62 0.677443 2 F py
26 -0.411146 1 Pt dxy 20 -0.374064 1 Pt dxy
58 -0.356460 2 F py 17 -0.199890 1 Pt py
54 -0.107113 2 F py 50 -0.099143 2 F py
33 -0.054579 1 Pt dxz 63 -0.027066 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.551566D-02
MO Center= -1.9D-01, 1.8D-12, -1.6D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.011975 1 Pt dzz 34 0.982649 1 Pt dyy
28 -0.304546 1 Pt dyy 30 0.270162 1 Pt dzz
22 -0.242903 1 Pt dyy 24 0.230713 1 Pt dzz
35 -0.160057 1 Pt dyz 60 0.156204 2 F s
61 -0.139675 2 F px 31 -0.129505 1 Pt dxx
Vector 23 Occ=0.000000D+00 E= 4.584301D-02
MO Center= -2.0D-01, 1.6D-11, 4.3D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001520 1 Pt dyz 29 -0.578688 1 Pt dyz
23 -0.475741 1 Pt dyz 34 0.080301 1 Pt dyy
36 -0.080307 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.711812D-02
MO Center= 5.0D-01, -1.4D-11, -2.5D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.378885 1 Pt dxz 63 0.674625 2 F pz
27 -0.428856 1 Pt dxz 21 -0.376231 1 Pt dxz
59 -0.365633 2 F pz 18 -0.196440 1 Pt pz
55 -0.106533 2 F pz 51 -0.099774 2 F pz
32 0.055091 1 Pt dxy 62 0.026954 2 F py
Vector 25 Occ=0.000000D+00 E= 9.399592D-02
MO Center= 1.5D-02, 1.9D-11, 1.2D-11, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.008370 2 F s 16 -2.429408 1 Pt px
56 -2.087520 2 F s 61 -1.535473 2 F px
31 -1.406213 1 Pt dxx 4 -1.214891 1 Pt s
5 1.215291 1 Pt s 34 -0.709536 1 Pt dyy
36 -0.676818 1 Pt dzz 6 -0.587193 1 Pt s
Vector 26 Occ=0.000000D+00 E= 1.394036D-01
MO Center= 9.1D-01, 8.9D-11, 5.5D-11, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.499219 1 Pt s 31 -2.143586 1 Pt dxx
60 1.942202 2 F s 16 -1.408334 1 Pt px
4 -1.101985 1 Pt s 61 0.719050 2 F px
28 -0.648676 1 Pt dyy 30 -0.638653 1 Pt dzz
57 -0.398591 2 F px 6 -0.334875 1 Pt s
Vector 27 Occ=0.000000D+00 E= 1.519082D-01
MO Center= 1.1D+00, -1.3D-10, 4.3D-12, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.331152 1 Pt dxy 62 -1.754595 2 F py
17 0.876418 1 Pt py 26 -0.418862 1 Pt dxy
58 0.286121 2 F py 20 -0.281172 1 Pt dxy
33 -0.093135 1 Pt dxz 54 0.071454 2 F py
50 0.070347 2 F py 63 0.070100 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.539136D-01
MO Center= 1.1D+00, -5.0D-12, -8.7D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.333261 1 Pt dxz 63 -1.760945 2 F pz
18 0.870912 1 Pt pz 27 -0.431184 1 Pt dxz
59 0.294938 2 F pz 21 -0.281901 1 Pt dxz
32 0.093219 1 Pt dxy 55 0.072348 2 F pz
51 0.071728 2 F pz 62 -0.070354 2 F py
Vector 29 Occ=0.000000D+00 E= 1.954149D-01
MO Center= -2.4D-01, 3.0D-12, 3.4D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.978530 1 Pt s 4 -7.684539 1 Pt s
6 6.809868 1 Pt s 34 -4.284333 1 Pt dyy
36 -4.272371 1 Pt dzz 31 -3.900005 1 Pt dxx
25 -3.585428 1 Pt dxx 28 -3.549122 1 Pt dyy
30 -3.552995 1 Pt dzz 3 0.843676 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.334834D-01
MO Center= -2.0D-01, -1.7D-12, -6.0D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.675315 1 Pt pz 12 -1.135866 1 Pt pz
18 -0.800682 1 Pt pz 44 -0.564158 1 Pt fyyz
46 -0.554169 1 Pt fzzz 39 -0.540145 1 Pt fxxz
9 -0.187443 1 Pt pz 14 0.106845 1 Pt py
33 0.073892 1 Pt dxz 72 -0.046434 2 F dxz
Vector 31 Occ=0.000000D+00 E= 2.358720D-01
MO Center= -2.0D-01, -3.5D-12, -7.0D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.672189 1 Pt py 11 -1.134757 1 Pt py
17 -0.793831 1 Pt py 43 -0.561435 1 Pt fyyy
45 -0.554087 1 Pt fyzz 38 -0.519429 1 Pt fxxy
8 -0.187462 1 Pt py 15 -0.106721 1 Pt pz
32 0.085753 1 Pt dxy 62 -0.054956 2 F py
Vector 32 Occ=0.000000D+00 E= 5.008674D-01
MO Center= -1.1D-03, 1.7D-11, 1.3D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.569327 2 F s 13 -3.389170 1 Pt px
31 -2.416752 1 Pt dxx 61 -1.854457 2 F px
16 -1.631437 1 Pt px 4 -1.393766 1 Pt s
10 1.316618 1 Pt px 56 -1.007614 2 F s
5 0.942486 1 Pt s 28 -0.738594 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.187810D-01
MO Center= -1.4D-01, 2.9D-13, 4.2D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.134660 1 Pt s 4 -19.478759 1 Pt s
25 -10.260309 1 Pt dxx 28 -10.002844 1 Pt dyy
30 -9.985904 1 Pt dzz 31 -5.847350 1 Pt dxx
34 -5.827116 1 Pt dyy 36 -5.836864 1 Pt dzz
6 5.545972 1 Pt s 3 3.969491 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.915897D-01
MO Center= 6.4D-01, -1.6D-12, -3.3D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.399689 1 Pt fxxy 26 1.201995 1 Pt dxy
58 0.926723 2 F py 20 -0.871623 1 Pt dxy
32 -0.584862 1 Pt dxy 54 -0.485692 2 F py
62 -0.473848 2 F py 45 -0.320986 1 Pt fyzz
71 -0.308781 2 F dxy 43 -0.256024 1 Pt fyyy
Vector 35 Occ=0.000000D+00 E= 9.035288D-01
MO Center= 6.4D-01, -3.7D-13, -3.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.397006 1 Pt fxxz 27 1.187202 1 Pt dxz
59 0.917856 2 F pz 21 -0.870731 1 Pt dxz
33 -0.571911 1 Pt dxz 55 -0.487144 2 F pz
63 -0.468201 2 F pz 46 -0.313021 1 Pt fzzz
72 -0.310463 2 F dxz 44 -0.229562 1 Pt fyyz
Vector 36 Occ=0.000000D+00 E= 9.877061D-01
MO Center= 6.2D-01, -4.9D-12, -6.3D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.279030 1 Pt s 56 4.124346 2 F s
4 -4.049748 1 Pt s 60 -2.724798 2 F s
25 -2.645193 1 Pt dxx 30 -2.235022 1 Pt dzz
28 -2.191899 1 Pt dyy 6 2.007005 1 Pt s
52 -1.535903 2 F s 34 -1.382295 1 Pt dyy
Vector 37 Occ=0.000000D+00 E= 1.032818D+00
MO Center= 7.9D-01, 1.7D-12, 1.1D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.498411 1 Pt s 4 -3.682257 1 Pt s
56 2.653096 2 F s 30 -2.442362 1 Pt dzz
28 -2.021101 1 Pt dyy 31 -1.600161 1 Pt dxx
6 1.453978 1 Pt s 60 -1.335283 2 F s
34 -0.979059 1 Pt dyy 52 -0.949948 2 F s
Vector 38 Occ=0.000000D+00 E= 1.048794D+00
MO Center= -2.3D-01, -2.9D-12, -5.8D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.638220 1 Pt dyy 30 -1.157551 1 Pt dzz
22 -0.971347 1 Pt dyy 24 0.864562 1 Pt dzz
36 0.788847 1 Pt dzz 5 -0.734261 1 Pt s
34 -0.562712 1 Pt dyy 56 -0.518760 2 F s
4 0.434050 1 Pt s 40 -0.431467 1 Pt fxyy
Vector 39 Occ=0.000000D+00 E= 1.050215D+00
MO Center= -2.6D-01, -4.0D-12, -1.5D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.829366 1 Pt dyz 23 -1.859186 1 Pt dyz
35 -1.367288 1 Pt dyz 41 -0.721758 1 Pt fxyz
28 0.113807 1 Pt dyy 30 -0.113652 1 Pt dzz
22 -0.074749 1 Pt dyy 24 0.074715 1 Pt dzz
34 -0.054922 1 Pt dyy 36 0.054998 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.071035D+00
MO Center= -4.1D-01, -1.1D-09, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.308214 1 Pt dxy 38 -1.540343 1 Pt fxxy
32 -1.496086 1 Pt dxy 20 -1.434251 1 Pt dxy
45 0.895716 1 Pt fyzz 62 0.366288 2 F py
17 -0.198792 1 Pt py 43 0.162763 1 Pt fyyy
27 -0.092230 1 Pt dxz 14 0.076388 1 Pt py
Vector 41 Occ=0.000000D+00 E= 1.071185D+00
MO Center= -1.2D-01, 1.1D-09, -3.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.890851 1 Pt fxyy 42 -1.882340 1 Pt fxzz
28 0.366456 1 Pt dyy 5 -0.304178 1 Pt s
41 -0.300953 1 Pt fxyz 22 -0.187462 1 Pt dyy
30 -0.181531 1 Pt dzz 36 0.182007 1 Pt dzz
4 0.168511 1 Pt s 24 0.158951 1 Pt dzz
Vector 42 Occ=0.000000D+00 E= 1.072884D+00
MO Center= -1.3D-01, -1.8D-11, -6.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.777115 1 Pt fxyz 29 0.542465 1 Pt dyz
23 -0.343016 1 Pt dyz 35 -0.269336 1 Pt dyz
40 0.150620 1 Pt fxyy 42 -0.150624 1 Pt fxzz
74 0.127840 2 F dyz
Vector 43 Occ=0.000000D+00 E= 1.081480D+00
MO Center= -3.7D-01, 1.9D-11, -8.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.070948 1 Pt dxz 39 -1.346571 1 Pt fxxz
33 -1.334258 1 Pt dxz 21 -1.298098 1 Pt dxz
44 -0.830127 1 Pt fyyz 46 0.713749 1 Pt fzzz
63 0.312505 2 F pz 18 -0.167914 1 Pt pz
45 0.152462 1 Pt fyzz 26 0.082759 1 Pt dxy
Vector 44 Occ=0.000000D+00 E= 1.092853D+00
MO Center= -2.1D-01, 1.3D-12, -1.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.212155 1 Pt fyzz 43 -0.839163 1 Pt fyyy
26 -0.561146 1 Pt dxy 38 0.377120 1 Pt fxxy
32 0.366326 1 Pt dxy 20 0.343612 1 Pt dxy
44 0.278472 1 Pt fyyz 62 -0.121219 2 F py
46 -0.088766 1 Pt fzzz 58 0.060070 2 F py
Vector 45 Occ=0.000000D+00 E= 1.094981D+00
MO Center= -2.5D-01, 1.4D-12, -7.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.223013 1 Pt fyyz 27 1.172903 1 Pt dxz
39 -0.781226 1 Pt fxxz 33 -0.759611 1 Pt dxz
21 -0.728398 1 Pt dxz 46 -0.508386 1 Pt fzzz
45 -0.239578 1 Pt fyzz 63 0.218608 2 F pz
18 -0.109137 1 Pt pz 43 0.089158 1 Pt fyyy
Vector 46 Occ=0.000000D+00 E= 1.188343D+00
MO Center= 8.7D-01, 1.1D-11, 3.7D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.148698 2 F s 56 -1.248769 2 F s
31 -1.220789 1 Pt dxx 57 -1.177344 2 F px
16 -0.895665 1 Pt px 28 -0.892740 1 Pt dyy
25 0.842095 1 Pt dxx 6 -0.834139 1 Pt s
13 -0.819876 1 Pt px 19 -0.811940 1 Pt dxx
Vector 47 Occ=0.000000D+00 E= 1.212352D+00
MO Center= 1.4D+00, -1.4D-11, 2.2D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.474285 2 F py 26 -1.308328 1 Pt dxy
38 -1.139613 1 Pt fxxy 62 -1.031679 2 F py
32 0.885550 1 Pt dxy 20 0.722191 1 Pt dxy
54 -0.632174 2 F py 71 0.379317 2 F dxy
17 0.289329 1 Pt py 43 0.279861 1 Pt fyyy
Vector 48 Occ=0.000000D+00 E= 1.225214D+00
MO Center= 1.4D+00, -7.4D-13, -9.1D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.475587 2 F pz 27 -1.299371 1 Pt dxz
39 -1.122736 1 Pt fxxz 63 -1.027235 2 F pz
33 0.877085 1 Pt dxz 21 0.721527 1 Pt dxz
55 -0.637645 2 F pz 72 0.378949 2 F dxz
44 0.332607 1 Pt fyyz 18 0.290329 1 Pt pz
Vector 49 Occ=0.000000D+00 E= 1.371297D+00
MO Center= 1.0D+00, 3.9D-14, 1.9D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.722295 1 Pt s 4 -4.736716 1 Pt s
56 -4.274441 2 F s 60 3.326237 2 F s
28 -2.761315 1 Pt dyy 30 -2.741430 1 Pt dzz
31 -2.105213 1 Pt dxx 57 1.495576 2 F px
61 -1.459034 2 F px 36 -1.267385 1 Pt dzz
Vector 50 Occ=0.000000D+00 E= 1.771937D+00
MO Center= 1.7D+00, 3.7D-13, 4.0D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.717238 2 F dyz 41 -0.348746 1 Pt fxyz
35 -0.096900 1 Pt dyz 73 0.068882 2 F dyy
75 -0.068877 2 F dzz 23 0.039564 1 Pt dyz
29 -0.030572 1 Pt dyz
Vector 51 Occ=0.000000D+00 E= 1.771967D+00
MO Center= 1.7D+00, 3.8D-13, 4.0D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.873243 2 F dyy 75 -0.843834 2 F dzz
40 -0.194898 1 Pt fxyy 42 0.152905 1 Pt fxzz
74 -0.137746 2 F dyz 5 0.095650 1 Pt s
56 -0.077584 2 F s 34 -0.062092 1 Pt dyy
28 -0.052399 1 Pt dyy 4 -0.049797 1 Pt s
Vector 52 Occ=0.000000D+00 E= 1.909743D+00
MO Center= 1.2D+00, 8.5D-14, 1.8D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.720422 1 Pt fxxy 71 1.523196 2 F dxy
14 -1.423526 1 Pt py 45 0.793569 1 Pt fyzz
43 0.789464 1 Pt fyyy 26 0.726741 1 Pt dxy
20 -0.390006 1 Pt dxy 11 0.211320 1 Pt py
8 -0.204899 1 Pt py 17 0.157540 1 Pt py
Vector 53 Occ=0.000000D+00 E= 1.923885D+00
MO Center= 1.2D+00, 1.2D-13, 2.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.772427 1 Pt fxxz 15 -1.505221 1 Pt pz
72 1.506439 2 F dxz 44 0.836801 1 Pt fyyz
46 0.839744 1 Pt fzzz 27 0.716203 1 Pt dxz
21 -0.386080 1 Pt dxz 12 0.227649 1 Pt pz
9 -0.213432 1 Pt pz 18 0.163899 1 Pt pz
Vector 54 Occ=0.000000D+00 E= 2.088878D+00
MO Center= 1.2D-01, 7.0D-14, -5.0D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.072780 1 Pt pz 44 -2.531787 1 Pt fyyz
46 -2.520091 1 Pt fzzz 39 -2.032886 1 Pt fxxz
12 -0.819635 1 Pt pz 72 0.784045 2 F dxz
9 0.430023 1 Pt pz 27 0.369934 1 Pt dxz
18 -0.326349 1 Pt pz 21 -0.200487 1 Pt dxz
Vector 55 Occ=0.000000D+00 E= 2.089365D+00
MO Center= 8.9D-02, -6.3D-13, 5.1D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.102357 1 Pt py 43 -2.545776 1 Pt fyyy
45 -2.538455 1 Pt fyzz 38 -2.049344 1 Pt fxxy
11 -0.825004 1 Pt py 71 0.749611 2 F dxy
8 0.433576 1 Pt py 26 0.353753 1 Pt dxy
17 -0.329200 1 Pt py 20 -0.192032 1 Pt dxy
Vector 56 Occ=0.000000D+00 E= 2.289852D+00
MO Center= -2.6D-01, 3.2D-13, -1.3D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.954732 1 Pt px 5 4.294150 1 Pt s
40 -3.324306 1 Pt fxyy 42 -3.340370 1 Pt fxzz
37 -2.896455 1 Pt fxxx 60 -1.974923 2 F s
10 -1.377671 1 Pt px 28 -1.167541 1 Pt dyy
30 -1.166068 1 Pt dzz 25 -0.884363 1 Pt dxx
Vector 57 Occ=0.000000D+00 E= 2.409252D+00
MO Center= 1.5D-01, 8.5D-13, 5.0D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.677128 1 Pt s 28 -5.795642 1 Pt dyy
30 -5.791123 1 Pt dzz 25 -5.035523 1 Pt dxx
3 -3.650197 1 Pt s 31 -2.425412 1 Pt dxx
34 -2.131939 1 Pt dyy 36 -2.134313 1 Pt dzz
4 -1.896167 1 Pt s 6 1.622329 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.685188D+00
MO Center= 1.0D+00, 3.7D-14, 1.4D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.147548 1 Pt s 25 -4.247387 1 Pt dxx
13 -2.794157 1 Pt px 28 -2.372601 1 Pt dyy
30 -2.374348 1 Pt dzz 3 -2.280534 1 Pt s
56 2.079022 2 F s 40 1.667796 1 Pt fxyy
42 1.670209 1 Pt fxzz 57 -1.441277 2 F px
Vector 59 Occ=0.000000D+00 E= 3.761344D+00
MO Center= 1.7D+00, 4.4D-13, 3.5D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.532523 2 F s 60 -2.827171 2 F s
73 -2.191233 2 F dyy 75 -2.193116 2 F dzz
70 -2.030425 2 F dxx 16 0.719324 1 Pt px
61 0.616182 2 F px 6 0.583780 1 Pt s
5 -0.485323 1 Pt s 31 0.464544 1 Pt dxx
Vector 60 Occ=0.000000D+00 E= 6.055879D+00
MO Center= 1.8D+00, -1.3D-13, 2.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.518599 2 F py 50 -1.259013 2 F py
58 -0.906637 2 F py 62 0.420260 2 F py
26 0.162941 1 Pt dxy 32 -0.130107 1 Pt dxy
17 -0.106311 1 Pt py 14 0.093943 1 Pt py
38 0.078024 1 Pt fxxy 55 -0.060673 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.080521D+00
MO Center= 1.8D+00, 2.3D-15, -1.7D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.517577 2 F pz 51 -1.259367 2 F pz
59 -0.904558 2 F pz 63 0.419065 2 F pz
27 0.162398 1 Pt dxz 33 -0.129682 1 Pt dxz
18 -0.105970 1 Pt pz 15 0.093300 1 Pt pz
39 0.078016 1 Pt fxxz 54 0.060632 2 F py
Vector 62 Occ=0.000000D+00 E= 6.164416D+00
MO Center= 1.8D+00, 1.1D-13, 1.6D-13, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.320240 1 Pt s 53 -1.593024 2 F px
49 1.265635 2 F px 4 -1.173450 1 Pt s
57 1.169390 2 F px 56 -0.838918 2 F s
28 -0.721296 1 Pt dyy 30 -0.721446 1 Pt dzz
25 -0.514999 1 Pt dxx 61 -0.512454 2 F px
Vector 63 Occ=0.000000D+00 E= 8.797245D+00
MO Center= 1.7D+00, -3.0D-14, -4.1D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.991987 2 F dyy 69 -0.949493 2 F dzz
73 -0.466346 2 F dyy 75 0.438948 2 F dzz
68 -0.155378 2 F dyz 74 0.072451 2 F dyz
40 0.038325 1 Pt fxyy 64 -0.037066 2 F dxx
13 -0.031344 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.797728D+00
MO Center= 1.7D+00, -3.0D-14, -4.4D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942591 2 F dyz 74 -0.905793 2 F dyz
67 0.077734 2 F dyy 69 -0.077734 2 F dzz
41 0.044888 1 Pt fxyz 35 0.037063 1 Pt dyz
73 -0.036246 2 F dyy 75 0.036246 2 F dzz
Vector 65 Occ=0.000000D+00 E= 8.843480D+00
MO Center= 1.7D+00, -3.5D-14, 2.6D-14, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.955531 2 F dxy 71 -0.961746 2 F dxy
14 -0.174249 1 Pt py 26 -0.159143 1 Pt dxy
43 0.103683 1 Pt fyyy 45 0.103572 1 Pt fyzz
38 -0.079747 1 Pt fxxy 66 -0.078129 2 F dxz
20 0.068859 1 Pt dxy 11 0.056561 1 Pt py
Vector 66 Occ=0.000000D+00 E= 8.867476D+00
MO Center= 1.7D+00, 1.2D-14, -3.8D-14, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.955550 2 F dxz 72 -0.960470 2 F dxz
15 -0.173505 1 Pt pz 27 -0.158860 1 Pt dxz
44 0.103321 1 Pt fyyz 46 0.103185 1 Pt fzzz
39 -0.079932 1 Pt fxxz 65 0.078130 2 F dxy
21 0.068773 1 Pt dxz 12 0.056349 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.206157D+00
MO Center= 1.7D+00, 9.5D-15, 8.4D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.146122 2 F dxx 13 0.884616 1 Pt px
56 -0.858913 2 F s 25 0.707550 1 Pt dxx
69 -0.617944 2 F dzz 70 -0.580107 2 F dxx
67 -0.552528 2 F dyy 75 0.545024 2 F dzz
57 0.538235 2 F px 73 0.515015 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.303791D+01
MO Center= -2.0D-01, 1.4D-14, -1.7D-15, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.309991 1 Pt s 3 -13.850021 1 Pt s
19 -11.312682 1 Pt dxx 22 -11.334890 1 Pt dyy
24 -11.335148 1 Pt dzz 2 -6.326324 1 Pt s
5 2.898159 1 Pt s 1 2.401654 1 Pt s
25 -1.130168 1 Pt dxx 28 -1.067409 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.243695D+01
MO Center= 1.7D+00, -2.8D-15, -1.8D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.549314 2 F s 56 4.866533 2 F s
64 -3.351944 2 F dxx 67 -3.336252 2 F dyy
69 -3.337047 2 F dzz 73 -2.629450 2 F dyy
75 -2.629062 2 F dzz 70 -2.594635 2 F dxx
48 -2.101616 2 F s 60 -1.754202 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953903D+01
MO Center= -2.0D-01, 2.6D-15, -8.2D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.322138 1 Pt py 8 -3.258565 1 Pt py
38 -2.735433 1 Pt fxxy 43 -2.746272 1 Pt fyyy
45 -2.746272 1 Pt fyzz 14 2.441305 1 Pt py
12 -0.172708 1 Pt pz 17 -0.139841 1 Pt py
9 0.130209 1 Pt pz 39 0.109305 1 Pt fxxz
Vector 71 Occ=0.000000D+00 E= 4.954351D+01
MO Center= -2.0D-01, -1.2D-16, -1.8D-15, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.322115 1 Pt pz 9 -3.258591 1 Pt pz
39 -2.735331 1 Pt fxxz 44 -2.746237 1 Pt fyyz
46 -2.746248 1 Pt fzzz 15 2.441275 1 Pt pz
11 0.172707 1 Pt py 18 -0.139843 1 Pt pz
8 -0.130210 1 Pt py 38 -0.109301 1 Pt fxxy
Vector 72 Occ=0.000000D+00 E= 5.039219D+01
MO Center= -2.0D-01, -5.5D-16, 8.9D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.203044 1 Pt px 7 -3.272635 1 Pt px
13 3.043266 1 Pt px 40 -3.000760 1 Pt fxyy
42 -3.000715 1 Pt fxzz 37 -2.969332 1 Pt fxxx
60 -0.746039 2 F s 31 0.356622 1 Pt dxx
61 0.317557 2 F px 5 0.253892 1 Pt s
Vector 73 Occ=0.000000D+00 E= 7.974079D+01
MO Center= -2.0D-01, -1.6D-15, 1.9D-15, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.971364 1 Pt s 2 -9.883937 1 Pt s
19 -9.562222 1 Pt dxx 22 -9.568204 1 Pt dyy
24 -9.568200 1 Pt dzz 3 -8.950055 1 Pt s
1 4.699941 1 Pt s 5 -0.472098 1 Pt s
6 -0.129195 1 Pt s 31 0.112719 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.371036D+01
MO Center= 1.7D+00, -9.1D-16, -7.5D-16, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.100523 2 F s 48 -4.109299 2 F s
56 3.999928 2 F s 47 2.738557 2 F s
64 -2.002410 2 F dxx 67 -1.990749 2 F dyy
69 -1.990735 2 F dzz 73 -1.945540 2 F dyy
75 -1.945524 2 F dzz 70 -1.913355 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007758D+02
MO Center= -2.0D-01, 1.7D-17, 9.1D-18, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.481676 1 Pt s 2 -4.539449 1 Pt s
19 -3.862058 1 Pt dxx 22 -3.864105 1 Pt dyy
24 -3.864105 1 Pt dzz 3 -3.487285 1 Pt s
1 3.408593 1 Pt s 5 -0.287548 1 Pt s
28 0.075209 1 Pt dyy 30 0.075209 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.503459D+01
MO Center= 1.7D+00, -3.5D-16, -4.4D-17, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548921 2 F s 48 0.468231 2 F s
Vector 2 Occ=1.000000D+00 E=-4.306290D+00
MO Center= -2.1D-01, -1.3D-13, -7.2D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006815 1 Pt s 2 -0.905630 1 Pt s
4 0.366901 1 Pt s 1 0.306752 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.543645D+00
MO Center= -2.0D-01, -5.9D-15, -2.7D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.492327 1 Pt px 7 0.456780 1 Pt px
13 0.114118 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.530188D+00
MO Center= -2.0D-01, -1.0D-13, 1.2D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494762 1 Pt pz 9 0.457441 1 Pt pz
15 0.110543 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528273D+00
MO Center= -2.0D-01, -9.3D-14, -7.5D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493564 1 Pt py 8 0.457152 1 Pt py
14 0.112741 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.414315D+00
MO Center= 1.7D+00, -4.7D-13, -5.4D-13, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.598979 2 F s 56 0.432468 2 F s
48 -0.196987 2 F s 47 -0.128430 2 F s
3 -0.067204 1 Pt s 5 -0.055607 1 Pt s
25 0.054201 1 Pt dxx 10 -0.052437 1 Pt px
4 0.043955 1 Pt s 57 -0.042830 2 F px
Vector 7 Occ=1.000000D+00 E=-7.321101D-01
MO Center= 1.3D+00, -4.1D-12, -3.7D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.371200 2 F px 57 0.315161 2 F px
19 -0.307914 1 Pt dxx 25 -0.256184 1 Pt dxx
49 0.252931 2 F px 22 0.218655 1 Pt dyy
3 0.195662 1 Pt s 52 0.126621 2 F s
24 0.115611 1 Pt dzz 2 -0.102806 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.010886D-01
MO Center= 1.0D+00, 1.0D-12, 2.3D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.694943 1 Pt dxz 27 0.368135 1 Pt dxz
55 0.355286 2 F pz 59 0.312039 2 F pz
51 0.245872 2 F pz 33 0.093106 1 Pt dxz
72 -0.033065 2 F dxz 15 0.031497 1 Pt pz
20 0.027765 1 Pt dxy 12 -0.025279 1 Pt pz
Vector 9 Occ=1.000000D+00 E=-6.580805D-01
MO Center= 1.2D+00, 2.6D-11, -1.0D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.553869 1 Pt dxy 54 0.377963 2 F py
58 0.347108 2 F py 26 0.315876 1 Pt dxy
50 0.260514 2 F py 32 0.094022 1 Pt dxy
14 0.060661 1 Pt py 11 -0.043279 1 Pt py
71 -0.039383 2 F dxy 62 0.029362 2 F py
Vector 10 Occ=1.000000D+00 E=-6.124956D-01
MO Center= -2.1D-01, -3.4D-12, 1.4D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.213131 1 Pt dyz 29 0.610624 1 Pt dyz
35 0.163810 1 Pt dyz 22 0.048556 1 Pt dyy
24 -0.048554 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.095916D-01
MO Center= -1.4D-01, -3.8D-12, 2.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650731 1 Pt dyy 24 -0.499208 1 Pt dzz
28 0.356134 1 Pt dyy 30 -0.223676 1 Pt dzz
19 -0.162544 1 Pt dxx 3 -0.104994 1 Pt s
34 0.101879 1 Pt dyy 23 -0.092054 1 Pt dyz
53 -0.083401 2 F px 57 -0.081055 2 F px
Vector 12 Occ=1.000000D+00 E=-6.054297D-01
MO Center= 4.6D-01, 2.9D-12, -1.0D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.011765 1 Pt dxz 27 0.496387 1 Pt dxz
55 -0.296246 2 F pz 59 -0.266220 2 F pz
51 -0.205019 2 F pz 33 0.125555 1 Pt dxz
15 -0.062014 1 Pt pz 12 0.046411 1 Pt pz
63 -0.044599 2 F pz 20 0.040423 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.809039D-01
MO Center= 2.4D-01, 2.7D-13, -9.1D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.058700 1 Pt dxy 26 0.546873 1 Pt dxy
54 -0.249009 2 F py 58 -0.234120 2 F py
32 0.181003 1 Pt dxy 50 -0.171583 2 F py
62 -0.056484 2 F py 14 -0.055913 1 Pt py
11 0.044547 1 Pt py 21 -0.042298 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.684050D-01
MO Center= -4.2D-02, -3.5D-12, -7.1D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.539575 1 Pt dxx 24 -0.435826 1 Pt dzz
3 0.323260 1 Pt s 30 -0.284705 1 Pt dzz
5 -0.248711 1 Pt s 25 0.214738 1 Pt dxx
2 -0.187898 1 Pt s 57 0.135562 2 F px
53 0.133854 2 F px 36 -0.114515 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-3.927978D-01
MO Center= -5.4D-01, -7.2D-12, 7.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.625708 1 Pt s 3 -0.453300 1 Pt s
2 0.268358 1 Pt s 60 -0.264907 2 F s
19 0.256755 1 Pt dxx 6 0.247315 1 Pt s
31 0.247032 1 Pt dxx 57 0.210616 2 F px
25 0.202445 1 Pt dxx 53 0.195760 2 F px
Vector 16 Occ=0.000000D+00 E=-2.049567D-01
MO Center= -3.1D-01, -5.4D-11, -2.9D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.924645 1 Pt py 14 0.422271 1 Pt py
11 -0.312699 1 Pt py 8 -0.106255 1 Pt py
20 0.099319 1 Pt dxy 54 -0.089853 2 F py
38 -0.077234 1 Pt fxxy 62 -0.072650 2 F py
58 -0.072250 2 F py 45 -0.064073 1 Pt fyzz
Vector 17 Occ=0.000000D+00 E=-2.031455D-01
MO Center= -3.3D-01, -1.0D-11, -2.6D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.920055 1 Pt pz 15 0.413672 1 Pt pz
12 -0.309145 1 Pt pz 9 -0.105655 1 Pt pz
21 0.098245 1 Pt dxz 33 -0.098009 1 Pt dxz
55 -0.081082 2 F pz 46 -0.065091 1 Pt fzzz
59 -0.060323 2 F pz 39 -0.058721 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.484890D-01
MO Center= -5.0D-02, 1.1D-11, 2.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.217871 1 Pt px 6 0.493053 1 Pt s
60 -0.427160 2 F s 13 0.224640 1 Pt px
19 0.201012 1 Pt dxx 56 -0.190728 2 F s
10 -0.188819 1 Pt px 5 0.178466 1 Pt s
52 -0.163080 2 F s 57 0.121265 2 F px
Vector 19 Occ=0.000000D+00 E=-8.518908D-02
MO Center= -6.5D-01, 2.1D-11, -1.1D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.378755 1 Pt s 4 -2.108570 1 Pt s
5 1.729479 1 Pt s 31 -1.596005 1 Pt dxx
36 -1.463425 1 Pt dzz 34 -1.453505 1 Pt dyy
25 -1.112790 1 Pt dxx 28 -1.101685 1 Pt dyy
30 -1.100390 1 Pt dzz 3 0.699364 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.871230D-02
MO Center= 1.4D+00, -1.3D-10, -1.2D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.373520 1 Pt s 61 1.361921 2 F px
31 1.273044 1 Pt dxx 60 -1.131181 2 F s
16 1.001756 1 Pt px 34 -0.414704 1 Pt dyy
56 -0.397609 2 F s 25 -0.385365 1 Pt dxx
57 -0.275068 2 F px 4 -0.252432 1 Pt s
Vector 21 Occ=0.000000D+00 E= 5.170429D-02
MO Center= 5.7D-01, 3.9D-12, 9.9D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.325613 1 Pt dxz 63 0.717101 2 F pz
27 -0.429314 1 Pt dxz 59 -0.376741 2 F pz
21 -0.368913 1 Pt dxz 18 -0.206498 1 Pt pz
55 -0.109091 2 F pz 51 -0.102115 2 F pz
32 0.052964 1 Pt dxy 62 0.028651 2 F py
Vector 22 Occ=0.000000D+00 E= 5.545226D-02
MO Center= -2.0D-01, 3.0D-12, -3.1D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006575 1 Pt dyz 29 -0.596375 1 Pt dyz
23 -0.476693 1 Pt dyz 34 0.080251 1 Pt dyy
36 -0.080249 1 Pt dzz
Vector 23 Occ=0.000000D+00 E= 5.652224D-02
MO Center= 6.2D-01, 6.4D-11, 3.0D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.279461 1 Pt dxy 62 0.756636 2 F py
26 -0.446356 1 Pt dxy 58 -0.392247 2 F py
20 -0.376384 1 Pt dxy 17 -0.227452 1 Pt py
54 -0.111902 2 F py 50 -0.104301 2 F py
33 -0.051119 1 Pt dxz 63 -0.030231 2 F pz
Vector 24 Occ=0.000000D+00 E= 5.731542D-02
MO Center= -1.7D-01, 5.3D-11, -5.7D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008064 1 Pt dyy 36 -0.983259 1 Pt dzz
30 0.323344 1 Pt dzz 28 -0.273979 1 Pt dyy
24 0.250843 1 Pt dzz 22 -0.225653 1 Pt dyy
61 0.202902 2 F px 31 0.184138 1 Pt dxx
60 -0.181967 2 F s 35 -0.159279 1 Pt dyz
Vector 25 Occ=0.000000D+00 E= 1.027549D-01
MO Center= 7.0D-02, -5.4D-11, -3.3D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.181846 2 F s 16 -2.504098 1 Pt px
56 -2.116895 2 F s 61 -1.579374 2 F px
31 -1.441752 1 Pt dxx 4 -1.112662 1 Pt s
5 1.005174 1 Pt s 6 -0.752714 1 Pt s
36 -0.613351 1 Pt dzz 34 -0.584523 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.474412D-01
MO Center= 7.9D-01, -8.3D-11, -1.1D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.679912 1 Pt s 31 -2.234503 1 Pt dxx
60 1.844259 2 F s 16 -1.371958 1 Pt px
4 -1.217557 1 Pt s 30 -0.714327 1 Pt dzz
61 0.709708 2 F px 28 -0.699618 1 Pt dyy
57 -0.387552 2 F px 25 -0.333387 1 Pt dxx
Vector 27 Occ=0.000000D+00 E= 1.579225D-01
MO Center= 1.1D+00, 9.5D-12, 1.9D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.369290 1 Pt dxz 63 -1.747753 2 F pz
18 0.878242 1 Pt pz 27 -0.450162 1 Pt dxz
21 -0.290386 1 Pt dxz 59 0.290628 2 F pz
32 0.094670 1 Pt dxy 62 -0.069835 2 F py
51 0.069481 2 F pz 55 0.069297 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.618591D-01
MO Center= 1.0D+00, 1.4D-10, -3.7D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.405133 1 Pt dxy 62 -1.735280 2 F py
17 0.854722 1 Pt py 26 -0.484382 1 Pt dxy
20 -0.311289 1 Pt dxy 58 0.292102 2 F py
33 -0.096102 1 Pt dxz 54 0.070796 2 F py
50 0.069885 2 F py 63 0.069336 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.059608D-01
MO Center= -2.5D-01, -6.8D-12, -1.1D-11, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.314842 1 Pt s 4 -7.875376 1 Pt s
6 6.766899 1 Pt s 34 -4.317513 1 Pt dyy
36 -4.333572 1 Pt dzz 31 -3.894040 1 Pt dxx
25 -3.678170 1 Pt dxx 28 -3.624098 1 Pt dyy
30 -3.616472 1 Pt dzz 3 0.879409 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.549137D-01
MO Center= -2.1D-01, 2.0D-11, -4.9D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.704421 1 Pt py 11 -1.145754 1 Pt py
17 -0.788277 1 Pt py 45 -0.577106 1 Pt fyzz
43 -0.569621 1 Pt fyyy 38 -0.545383 1 Pt fxxy
8 -0.186889 1 Pt py 15 -0.108022 1 Pt pz
32 0.068069 1 Pt dxy 71 -0.048887 2 F dxy
Vector 31 Occ=0.000000D+00 E= 2.579634D-01
MO Center= -2.0D-01, 2.1D-12, 2.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.702846 1 Pt pz 12 -1.145445 1 Pt pz
18 -0.770834 1 Pt pz 46 -0.583294 1 Pt fzzz
44 -0.568008 1 Pt fyyz 39 -0.509373 1 Pt fxxz
9 -0.186957 1 Pt pz 14 0.107959 1 Pt py
33 0.102215 1 Pt dxz 63 -0.055512 2 F pz
Vector 32 Occ=0.000000D+00 E= 5.195382D-01
MO Center= -2.8D-02, -4.6D-12, -2.9D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.489055 2 F s 13 -3.437474 1 Pt px
31 -2.444519 1 Pt dxx 61 -1.812680 2 F px
16 -1.595520 1 Pt px 4 -1.520950 1 Pt s
10 1.335670 1 Pt px 5 1.221669 1 Pt s
56 -0.979383 2 F s 28 -0.811295 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.308896D-01
MO Center= -1.5D-01, -1.3D-12, -9.5D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.306845 1 Pt s 4 -19.499443 1 Pt s
25 -10.295114 1 Pt dxx 28 -10.049834 1 Pt dyy
30 -10.071385 1 Pt dzz 31 -5.851238 1 Pt dxx
34 -5.832466 1 Pt dyy 36 -5.821156 1 Pt dzz
6 5.531597 1 Pt s 3 3.956627 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.207491D-01
MO Center= 6.6D-01, -1.9D-13, -1.2D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.292937 1 Pt fxxz 27 1.284288 1 Pt dxz
59 0.951118 2 F pz 21 -0.937784 1 Pt dxz
33 -0.639850 1 Pt dxz 55 -0.505551 2 F pz
63 -0.466010 2 F pz 72 -0.304063 2 F dxz
44 -0.298362 1 Pt fyyz 15 -0.271080 1 Pt pz
Vector 35 Occ=0.000000D+00 E= 9.298370D-01
MO Center= 6.8D-01, -5.2D-13, 3.2D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.275611 1 Pt dxy 38 1.254655 1 Pt fxxy
20 -0.950219 1 Pt dxy 58 0.953143 2 F py
32 -0.635104 1 Pt dxy 54 -0.516715 2 F py
62 -0.465020 2 F py 71 -0.308934 2 F dxy
43 -0.271704 1 Pt fyyy 14 -0.219110 1 Pt py
Vector 36 Occ=0.000000D+00 E= 1.013026D+00
MO Center= 1.1D+00, 1.0D-12, 5.6D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.035345 1 Pt s 56 4.934754 2 F s
4 -4.514184 1 Pt s 60 -3.134465 2 F s
28 -2.587861 1 Pt dyy 25 -2.521787 1 Pt dxx
30 -2.497228 1 Pt dzz 6 2.243055 1 Pt s
52 -1.813663 2 F s 36 -1.457410 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.068800D+00
MO Center= 4.6D-01, 1.7D-12, 7.2D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.505444 1 Pt s 4 -2.216590 1 Pt s
28 -1.906569 1 Pt dyy 31 -1.140709 1 Pt dxx
57 1.087532 2 F px 56 1.043414 2 F s
13 0.945838 1 Pt px 37 -0.823045 1 Pt fxxx
30 -0.778306 1 Pt dzz 6 0.771402 1 Pt s
Vector 38 Occ=0.000000D+00 E= 1.071223D+00
MO Center= -2.2D-01, -9.0D-13, -2.6D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.873540 1 Pt dyz 23 -1.887947 1 Pt dyz
35 -1.381182 1 Pt dyz 41 -0.240542 1 Pt fxyz
28 0.115058 1 Pt dyy 30 -0.114542 1 Pt dzz
22 -0.075493 1 Pt dyy 24 0.075355 1 Pt dzz
34 -0.055088 1 Pt dyy 36 0.055270 1 Pt dzz
Vector 39 Occ=0.000000D+00 E= 1.074792D+00
MO Center= -5.0D-02, -2.6D-12, -1.1D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.833520 1 Pt dzz 5 -1.401761 1 Pt s
24 -1.006017 1 Pt dzz 4 0.893541 1 Pt s
34 0.833771 1 Pt dyy 28 -0.805460 1 Pt dyy
22 0.730354 1 Pt dyy 56 -0.709655 2 F s
57 -0.479548 2 F px 36 -0.433752 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.109222D+00
MO Center= -3.8D-01, -1.4D-11, -1.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.255231 1 Pt dxz 39 -1.514121 1 Pt fxxz
33 -1.454582 1 Pt dxz 21 -1.404217 1 Pt dxz
44 1.064199 1 Pt fyyz 63 0.419148 2 F pz
18 -0.211121 1 Pt pz 59 -0.133302 2 F pz
15 0.107166 1 Pt pz 26 0.090105 1 Pt dxy
Vector 41 Occ=0.000000D+00 E= 1.112711D+00
MO Center= -1.7D-01, 1.2D-11, -1.1D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.836307 1 Pt fxyz 29 0.181148 1 Pt dyz
40 0.153738 1 Pt fxyy 42 -0.153740 1 Pt fxzz
74 0.133823 2 F dyz 23 -0.107010 1 Pt dyz
35 -0.095611 1 Pt dyz
Vector 42 Occ=0.000000D+00 E= 1.116749D+00
MO Center= -1.7D-01, 1.3D-12, 9.9D-12, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.925118 1 Pt fxzz 40 1.909961 1 Pt fxyy
41 -0.307383 1 Pt fxyz 5 0.139111 1 Pt s
30 -0.134627 1 Pt dzz 13 0.100592 1 Pt px
4 -0.088608 1 Pt s 73 0.072850 2 F dyy
24 0.063086 1 Pt dzz 75 -0.061651 2 F dzz
Vector 43 Occ=0.000000D+00 E= 1.124670D+00
MO Center= -3.1D-01, 2.2D-12, 4.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.744567 1 Pt dxy 45 -1.324146 1 Pt fyzz
38 -1.146650 1 Pt fxxy 32 -1.117731 1 Pt dxy
20 -1.096807 1 Pt dxy 43 0.805731 1 Pt fyyy
62 0.317541 2 F py 44 -0.203184 1 Pt fyyz
17 -0.154732 1 Pt py 58 -0.096785 2 F py
Vector 44 Occ=0.000000D+00 E= 1.134096D+00
MO Center= -2.1D-01, 3.1D-12, 4.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.144762 1 Pt fyyz 46 -0.834929 1 Pt fzzz
27 -0.758005 1 Pt dxz 33 0.490858 1 Pt dxz
39 0.487287 1 Pt fxxz 21 0.465053 1 Pt dxz
45 -0.272568 1 Pt fyzz 63 -0.189981 2 F pz
59 0.130883 2 F pz 18 0.086111 1 Pt pz
Vector 45 Occ=0.000000D+00 E= 1.137099D+00
MO Center= -2.8D-01, 4.5D-12, 6.8D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.968572 1 Pt fyzz 26 1.629963 1 Pt dxy
32 -1.045871 1 Pt dxy 38 -1.042040 1 Pt fxxy
20 -1.017453 1 Pt dxy 62 0.345811 2 F py
43 -0.335140 1 Pt fyyy 44 0.198335 1 Pt fyyz
58 -0.177076 2 F py 17 -0.158038 1 Pt py
Vector 46 Occ=0.000000D+00 E= 1.216749D+00
MO Center= 6.9D-01, -9.9D-12, -1.4D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.009024 2 F s 31 -1.227868 1 Pt dxx
57 -1.105849 2 F px 56 -1.040734 2 F s
25 0.948580 1 Pt dxx 30 -0.888476 1 Pt dzz
16 -0.868291 1 Pt px 19 -0.853372 1 Pt dxx
6 -0.798801 1 Pt s 28 -0.791970 1 Pt dyy
Vector 47 Occ=0.000000D+00 E= 1.237992D+00
MO Center= 1.3D+00, 1.2D-12, 2.2D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.440914 2 F pz 39 -1.261202 1 Pt fxxz
27 -1.196228 1 Pt dxz 63 -0.989042 2 F pz
33 0.806009 1 Pt dxz 21 0.663025 1 Pt dxz
55 -0.624687 2 F pz 72 0.400415 2 F dxz
46 0.313394 1 Pt fzzz 18 0.270600 1 Pt pz
Vector 48 Occ=0.000000D+00 E= 1.245751D+00
MO Center= 1.3D+00, 1.4D-11, -3.3D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.431602 2 F py 38 -1.266780 1 Pt fxxy
26 -1.159961 1 Pt dxy 62 -0.977344 2 F py
32 0.782604 1 Pt dxy 20 0.651343 1 Pt dxy
54 -0.625758 2 F py 71 0.411852 2 F dxy
45 0.381838 1 Pt fyzz 43 0.283797 1 Pt fyyy
Vector 49 Occ=0.000000D+00 E= 1.392944D+00
MO Center= 9.7D-01, 3.4D-12, 2.4D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.709325 1 Pt s 4 -4.702385 1 Pt s
56 -4.165008 2 F s 60 3.268920 2 F s
30 -2.762308 1 Pt dzz 28 -2.734216 1 Pt dyy
31 -2.091173 1 Pt dxx 57 1.442507 2 F px
61 -1.432087 2 F px 34 -1.260153 1 Pt dyy
Vector 50 Occ=0.000000D+00 E= 1.790323D+00
MO Center= 1.7D+00, -3.6D-13, -3.2D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.718101 2 F dyz 41 -0.365172 1 Pt fxyz
35 -0.096019 1 Pt dyz 73 0.068764 2 F dyy
75 -0.068764 2 F dzz 23 0.040636 1 Pt dyz
29 -0.032630 1 Pt dyz
Vector 51 Occ=0.000000D+00 E= 1.790796D+00
MO Center= 1.7D+00, -3.6D-13, -3.1D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.861219 2 F dyy 75 -0.856835 2 F dzz
42 0.186135 1 Pt fxzz 40 -0.180845 1 Pt fxyy
74 -0.137524 2 F dyz 36 0.049752 1 Pt dzz
34 -0.046208 1 Pt dyy 41 0.029376 1 Pt fxyz
Vector 52 Occ=0.000000D+00 E= 1.936387D+00
MO Center= 1.2D+00, 2.3D-14, 4.2D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.745245 1 Pt fxxz 72 1.518518 2 F dxz
15 -1.434645 1 Pt pz 44 0.797495 1 Pt fyyz
46 0.793130 1 Pt fzzz 27 0.725004 1 Pt dxz
21 -0.391602 1 Pt dxz 12 0.213096 1 Pt pz
9 -0.206042 1 Pt pz 18 0.157533 1 Pt pz
Vector 53 Occ=0.000000D+00 E= 1.941396D+00
MO Center= 1.2D+00, 9.7D-14, -2.9D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.759601 1 Pt fxxy 71 1.517901 2 F dxy
14 -1.406234 1 Pt py 43 0.772986 1 Pt fyyy
45 0.765910 1 Pt fyzz 26 0.729575 1 Pt dxy
20 -0.395450 1 Pt dxy 11 0.207397 1 Pt py
8 -0.202881 1 Pt py 17 0.154883 1 Pt py
Vector 54 Occ=0.000000D+00 E= 2.112184D+00
MO Center= 8.6D-02, 1.0D-12, 2.3D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.095168 1 Pt py 43 -2.541524 1 Pt fyyy
45 -2.547089 1 Pt fyzz 38 -2.057478 1 Pt fxxy
11 -0.820727 1 Pt py 71 0.747270 2 F dxy
8 0.434308 1 Pt py 26 0.353017 1 Pt dxy
17 -0.327815 1 Pt py 20 -0.189881 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.116320D+00
MO Center= 9.1D-02, 1.1D-13, 5.8D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.082934 1 Pt pz 46 -2.544917 1 Pt fzzz
44 -2.531890 1 Pt fyyz 39 -2.027569 1 Pt fxxz
12 -0.818599 1 Pt pz 72 0.753131 2 F dxz
9 0.432715 1 Pt pz 27 0.355493 1 Pt dxz
18 -0.326248 1 Pt pz 21 -0.191958 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.321856D+00
MO Center= -2.6D-01, -5.4D-13, 3.0D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.941731 1 Pt px 5 4.124615 1 Pt s
40 -3.346252 1 Pt fxyy 42 -3.323928 1 Pt fxzz
37 -2.895316 1 Pt fxxx 60 -1.954828 2 F s
10 -1.370353 1 Pt px 28 -1.117355 1 Pt dyy
30 -1.117094 1 Pt dzz 25 -0.829957 1 Pt dxx
Vector 57 Occ=0.000000D+00 E= 2.437299D+00
MO Center= 1.4D-01, 1.5D-13, 2.0D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.548681 1 Pt s 28 -5.756633 1 Pt dyy
30 -5.760396 1 Pt dzz 25 -4.995189 1 Pt dxx
3 -3.672536 1 Pt s 31 -2.403615 1 Pt dxx
34 -2.113382 1 Pt dyy 36 -2.111866 1 Pt dzz
4 -1.816435 1 Pt s 6 1.603845 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.710140D+00
MO Center= 9.9D-01, 2.1D-13, 5.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.067757 1 Pt s 25 -4.220847 1 Pt dxx
13 -2.759637 1 Pt px 28 -2.349974 1 Pt dyy
30 -2.347413 1 Pt dzz 3 -2.288017 1 Pt s
56 2.089400 2 F s 40 1.666756 1 Pt fxyy
42 1.663730 1 Pt fxzz 57 -1.440012 2 F px
Vector 59 Occ=0.000000D+00 E= 3.779594D+00
MO Center= 1.7D+00, -5.8D-13, -6.5D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.515616 2 F s 60 -2.817380 2 F s
73 -2.188656 2 F dyy 75 -2.190537 2 F dzz
70 -2.027396 2 F dxx 16 0.716805 1 Pt px
61 0.614127 2 F px 6 0.581166 1 Pt s
5 -0.488457 1 Pt s 31 0.463309 1 Pt dxx
Vector 60 Occ=0.000000D+00 E= 6.091404D+00
MO Center= 1.8D+00, 3.4D-15, 1.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.516853 2 F pz 51 -1.259666 2 F pz
59 -0.903487 2 F pz 63 0.418468 2 F pz
27 0.162459 1 Pt dxz 33 -0.129438 1 Pt dxz
18 -0.105850 1 Pt pz 15 0.093966 1 Pt pz
39 0.077835 1 Pt fxxz 54 0.060603 2 F py
Vector 61 Occ=0.000000D+00 E= 6.099979D+00
MO Center= 1.8D+00, 4.9D-14, -3.5D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.514510 2 F py 50 -1.260795 2 F py
58 -0.901533 2 F py 62 0.417573 2 F py
26 0.162228 1 Pt dxy 32 -0.129158 1 Pt dxy
17 -0.105622 1 Pt py 14 0.093689 1 Pt py
38 0.077839 1 Pt fxxy 55 -0.060509 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.189741D+00
MO Center= 1.8D+00, 9.8D-14, 2.7D-14, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.312112 1 Pt s 53 -1.590687 2 F px
49 1.266682 2 F px 4 -1.168750 1 Pt s
57 1.166091 2 F px 56 -0.834804 2 F s
28 -0.718639 1 Pt dyy 30 -0.718555 1 Pt dzz
25 -0.512916 1 Pt dxx 61 -0.510324 2 F px
Vector 63 Occ=0.000000D+00 E= 8.834664D+00
MO Center= 1.7D+00, 3.5D-15, 1.4D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942612 2 F dyz 74 -0.903102 2 F dyz
67 0.077742 2 F dyy 69 -0.077742 2 F dzz
41 0.044872 1 Pt fxyz 35 0.036946 1 Pt dyz
73 -0.036141 2 F dyy 75 0.036141 2 F dzz
Vector 64 Occ=0.000000D+00 E= 8.835817D+00
MO Center= 1.7D+00, 1.0D-14, 5.9D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.975233 2 F dzz 67 0.967323 2 F dyy
75 0.455053 2 F dzz 73 -0.447967 2 F dyy
68 -0.155479 2 F dyz 74 0.072276 2 F dyz
42 -0.026015 1 Pt fxzz
Vector 65 Occ=0.000000D+00 E= 8.888603D+00
MO Center= 1.7D+00, 2.7D-14, 4.9D-14, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.955575 2 F dxz 72 -0.958865 2 F dxz
15 -0.173791 1 Pt pz 27 -0.158854 1 Pt dxz
44 0.103390 1 Pt fyyz 46 0.103517 1 Pt fzzz
39 -0.079899 1 Pt fxxz 65 0.078131 2 F dxy
21 0.068766 1 Pt dxz 12 0.056400 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 8.894297D+00
MO Center= 1.7D+00, 5.0D-14, 1.2D-14, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.955588 2 F dxy 71 -0.957824 2 F dxy
14 -0.173396 1 Pt py 26 -0.158776 1 Pt dxy
43 0.103225 1 Pt fyyy 45 0.103333 1 Pt fyzz
38 -0.080099 1 Pt fxxy 66 -0.078132 2 F dxz
20 0.068880 1 Pt dxy 11 0.056284 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.240748D+00
MO Center= 1.7D+00, 3.7D-14, 2.4D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.146780 2 F dxx 13 0.883006 1 Pt px
56 -0.857708 2 F s 25 0.706560 1 Pt dxx
67 -0.592988 2 F dyy 69 -0.578274 2 F dzz
70 -0.578954 2 F dxx 57 0.536991 2 F px
73 0.532309 2 F dyy 75 0.525879 2 F dzz
Vector 68 Occ=0.000000D+00 E= 1.306377D+01
MO Center= -2.0D-01, 8.6D-15, 3.9D-15, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.308838 1 Pt s 3 -13.851077 1 Pt s
19 -11.312622 1 Pt dxx 22 -11.334048 1 Pt dyy
24 -11.334081 1 Pt dzz 2 -6.324644 1 Pt s
5 2.897164 1 Pt s 1 2.400980 1 Pt s
25 -1.129322 1 Pt dxx 28 -1.067171 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.245672D+01
MO Center= 1.7D+00, 3.2D-15, 5.5D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.549138 2 F s 56 4.866437 2 F s
64 -3.351965 2 F dxx 67 -3.336520 2 F dyy
69 -3.336829 2 F dzz 73 -2.629221 2 F dyy
75 -2.629062 2 F dzz 70 -2.594544 2 F dxx
48 -2.101550 2 F s 60 -1.754281 2 F s
Vector 70 Occ=0.000000D+00 E= 4.954962D+01
MO Center= -2.0D-01, 7.5D-15, -3.0D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.322215 1 Pt py 8 -3.258601 1 Pt py
38 -2.735073 1 Pt fxxy 43 -2.746015 1 Pt fyyy
45 -2.746022 1 Pt fyzz 14 2.440857 1 Pt py
12 -0.173009 1 Pt pz 17 -0.139804 1 Pt py
9 0.130435 1 Pt pz 39 0.109479 1 Pt fxxz
Vector 71 Occ=0.000000D+00 E= 4.955127D+01
MO Center= -2.0D-01, 5.8D-17, 2.3D-15, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.322215 1 Pt pz 9 -3.258604 1 Pt pz
39 -2.735115 1 Pt fxxz 44 -2.746005 1 Pt fyyz
46 -2.746004 1 Pt fzzz 15 2.440849 1 Pt pz
11 0.173009 1 Pt py 18 -0.139800 1 Pt pz
8 -0.130435 1 Pt py 38 -0.109481 1 Pt fxxy
Vector 72 Occ=0.000000D+00 E= 5.041152D+01
MO Center= -2.0D-01, -9.3D-16, -2.9D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.203173 1 Pt px 7 -3.272739 1 Pt px
13 3.042482 1 Pt px 40 -3.000294 1 Pt fxyy
42 -3.000333 1 Pt fxzz 37 -2.968840 1 Pt fxxx
60 -0.745689 2 F s 31 0.356506 1 Pt dxx
61 0.317423 2 F px 5 0.253430 1 Pt s
Vector 73 Occ=0.000000D+00 E= 7.975015D+01
MO Center= -2.0D-01, -1.3D-15, 1.5D-15, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.974435 1 Pt s 2 -9.884470 1 Pt s
19 -9.563168 1 Pt dxx 22 -9.569143 1 Pt dyy
24 -9.569138 1 Pt dzz 3 -8.951161 1 Pt s
1 4.700145 1 Pt s 5 -0.471978 1 Pt s
6 -0.129163 1 Pt s 31 0.112687 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.371924D+01
MO Center= 1.7D+00, 8.0D-16, 1.4D-15, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.100444 2 F s 48 -4.109300 2 F s
56 3.999769 2 F s 47 2.738520 2 F s
64 -2.002359 2 F dxx 67 -1.990691 2 F dyy
69 -1.990690 2 F dzz 73 -1.945465 2 F dyy
75 -1.945467 2 F dzz 70 -1.913291 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007838D+02
MO Center= -2.0D-01, 1.9D-17, -1.2D-17, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.481822 1 Pt s 2 -4.539466 1 Pt s
19 -3.862104 1 Pt dxx 22 -3.864150 1 Pt dyy
24 -3.864150 1 Pt dzz 3 -3.487342 1 Pt s
1 3.408598 1 Pt s 5 -0.287535 1 Pt s
28 0.075205 1 Pt dyy 30 0.075204 1 Pt dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.381358 0.000000 0.000000 -0.050164 -0.000000 -0.000000
2 F 3.305101 0.000000 0.000000 0.050164 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.32 |
----------------------------------------
| WALL | 0.02 | 0.38 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -218.66895175 0.0D+00 0.05016 0.05016 0.00000 0.00000 36.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.95079 0.05016
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6726154943 6.69D-01 3.43D-01 32.4
2 -218.6740881700 2.55D-01 1.24D-01 33.9
3 -218.6747555640 5.20D-02 2.52D-02 35.3
4 -218.6748165837 2.37D-03 8.97D-04 38.7
5 -218.6748236384 9.37D-04 3.59D-04 43.6
6 -218.6748245245 3.84D-04 1.97D-04 47.7
Total DFT energy = -218.674824524487
One electron energy = -431.087246831573
Coulomb energy = 188.131761979915
Exchange-Corr. energy = -21.696852769031
Nuclear repulsion energy = 45.977513096202
Numeric. integr. density = 26.000010470847
Total iterative time = 16.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.505930D+01
MO Center= 1.7D+00, 7.6D-14, -1.4D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548675 2 F s 48 0.468027 2 F s
Vector 2 Occ=1.000000D+00 E=-4.353431D+00
MO Center= -1.6D-01, 1.8D-11, -5.1D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001389 1 Pt s 2 -0.899542 1 Pt s
4 0.361653 1 Pt s 1 0.304719 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.632330D+00
MO Center= -1.6D-01, 6.0D-11, 5.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.494059 1 Pt px 7 0.456373 1 Pt px
13 0.106509 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578003D+00
MO Center= -1.6D-01, -4.7D-11, -2.2D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492976 1 Pt py 8 0.455631 1 Pt py
14 0.108683 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.567555D+00
MO Center= -1.6D-01, -7.5D-12, -5.4D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492189 1 Pt pz 9 0.454832 1 Pt pz
15 0.108701 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.470725D+00
MO Center= 1.6D+00, 2.9D-11, -1.1D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.607221 2 F s 56 0.417286 2 F s
48 -0.197937 2 F s 47 -0.129000 2 F s
3 -0.084030 1 Pt s 10 -0.058250 1 Pt px
25 0.056829 1 Pt dxx 5 -0.054148 1 Pt s
4 0.052479 1 Pt s 19 0.048385 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.020261D-01
MO Center= 1.1D+00, 7.9D-10, 8.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.387419 1 Pt dxx 53 -0.360670 2 F px
57 -0.278683 2 F px 25 0.264332 1 Pt dxx
49 -0.244382 2 F px 24 -0.224771 1 Pt dzz
22 -0.189683 1 Pt dyy 3 -0.170671 1 Pt s
52 -0.129647 2 F s 56 -0.106778 2 F s
Vector 8 Occ=1.000000D+00 E=-7.610635D-01
MO Center= 1.0D+00, -1.5D-10, 9.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.708857 1 Pt dxy 54 0.362224 2 F py
26 0.360381 1 Pt dxy 58 0.302849 2 F py
50 0.248628 2 F py 32 0.074381 1 Pt dxy
71 -0.036018 2 F dxy 14 0.031224 1 Pt py
21 -0.028321 1 Pt dxz 11 -0.027250 1 Pt py
Vector 9 Occ=1.000000D+00 E=-7.364587D-01
MO Center= 1.0D+00, 8.6D-10, 9.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.699592 1 Pt dxz 27 0.368836 1 Pt dxz
55 0.356765 2 F pz 59 0.304968 2 F pz
51 0.245634 2 F pz 33 0.081751 1 Pt dxz
72 -0.036650 2 F dxz 15 0.035864 1 Pt pz
12 -0.030088 1 Pt pz 20 0.027951 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.514484D-01
MO Center= -1.4D-01, -2.8D-08, -1.8D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.640503 1 Pt dzz 22 -0.551370 1 Pt dyy
30 0.347117 1 Pt dzz 28 -0.260363 1 Pt dyy
19 -0.103443 1 Pt dxx 23 0.095359 1 Pt dyz
36 0.084455 1 Pt dzz 3 -0.066816 1 Pt s
34 -0.057775 1 Pt dyy 53 -0.054466 2 F px
Vector 11 Occ=1.000000D+00 E=-6.497475D-01
MO Center= 4.7D-01, 2.7D-08, -1.3D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.031911 1 Pt dxy 26 0.486915 1 Pt dxy
54 -0.304012 2 F py 58 -0.264912 2 F py
50 -0.209169 2 F py 32 0.107769 1 Pt dxy
14 -0.063054 1 Pt py 11 0.050378 1 Pt py
38 -0.043770 1 Pt fxxy 21 -0.041228 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.475800D-01
MO Center= -1.6D-01, 1.6D-09, 1.1D-08, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.213050 1 Pt dyz 29 0.619977 1 Pt dyz
35 0.147130 1 Pt dyz 22 0.048529 1 Pt dyy
24 -0.048526 1 Pt dzz 41 -0.025144 1 Pt fxyz
Vector 13 Occ=1.000000D+00 E=-6.222717D-01
MO Center= 4.7D-01, -2.5D-09, -3.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.017794 1 Pt dxz 27 0.496772 1 Pt dxz
55 -0.301328 2 F pz 59 -0.270166 2 F pz
51 -0.208143 2 F pz 33 0.120390 1 Pt dxz
15 -0.067145 1 Pt pz 12 0.052612 1 Pt pz
63 -0.041461 2 F pz 39 -0.040891 1 Pt fxxz
Vector 14 Occ=1.000000D+00 E=-6.157609D-01
MO Center= 2.1D-01, -3.6D-09, -2.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569165 1 Pt dxx 22 -0.376027 1 Pt dyy
3 0.333593 1 Pt s 28 -0.274375 1 Pt dyy
53 0.218481 2 F px 57 0.205229 2 F px
2 -0.178429 1 Pt s 25 0.176323 1 Pt dxx
30 -0.156254 1 Pt dzz 49 0.149782 2 F px
Vector 15 Occ=0.000000D+00 E=-4.185401D-01
MO Center= -5.6D-01, 3.5D-09, 2.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.661298 1 Pt s 3 -0.510864 1 Pt s
2 0.295475 1 Pt s 60 -0.293916 2 F s
31 0.237647 1 Pt dxx 6 0.220807 1 Pt s
19 0.195644 1 Pt dxx 25 0.195373 1 Pt dxx
57 0.191630 2 F px 53 0.179263 2 F px
Vector 16 Occ=0.000000D+00 E=-2.182790D-01
MO Center= -2.8D-01, 1.6D-09, 6.8D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.907079 1 Pt pz 15 0.481888 1 Pt pz
12 -0.339740 1 Pt pz 9 -0.111903 1 Pt pz
21 0.103430 1 Pt dxz 39 -0.093037 1 Pt fxxz
55 -0.085343 2 F pz 33 -0.077332 1 Pt dxz
44 -0.072983 1 Pt fyyz 46 -0.069718 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.173481D-01
MO Center= -2.8D-01, 4.0D-09, 2.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.903662 1 Pt py 14 0.478852 1 Pt py
11 -0.338726 1 Pt py 8 -0.111905 1 Pt py
20 0.101074 1 Pt dxy 32 -0.087474 1 Pt dxy
38 -0.085027 1 Pt fxxy 54 -0.083229 2 F py
43 -0.071204 1 Pt fyyy 45 -0.068695 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.532700D-01
MO Center= -1.2D-02, -4.9D-09, -7.0D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.189187 1 Pt px 6 0.541840 1 Pt s
60 -0.393885 2 F s 13 0.239291 1 Pt px
19 0.206330 1 Pt dxx 56 -0.194921 2 F s
10 -0.190044 1 Pt px 5 0.172822 1 Pt s
52 -0.169194 2 F s 57 0.118394 2 F px
Vector 19 Occ=0.000000D+00 E=-9.170780D-02
MO Center= -7.1D-01, 1.8D-09, 1.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.237799 1 Pt s 4 -2.012481 1 Pt s
31 -1.559299 1 Pt dxx 5 1.521411 1 Pt s
34 -1.386122 1 Pt dyy 36 -1.380417 1 Pt dzz
25 -1.064873 1 Pt dxx 28 -1.046737 1 Pt dyy
30 -1.048828 1 Pt dzz 3 0.686772 1 Pt s
Vector 20 Occ=0.000000D+00 E= 2.978219D-02
MO Center= 1.4D+00, 2.7D-09, -8.0D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.804936 1 Pt s 61 1.344906 2 F px
60 -1.307822 2 F s 31 1.192227 1 Pt dxx
16 1.057980 1 Pt px 25 -0.478298 1 Pt dxx
36 -0.480082 1 Pt dzz 4 -0.459789 1 Pt s
56 -0.363673 2 F s 34 -0.329603 1 Pt dyy
Vector 21 Occ=0.000000D+00 E= 4.370867D-02
MO Center= 5.5D-01, 2.8D-09, 2.5D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.344454 1 Pt dxy 62 0.699801 2 F py
26 -0.400677 1 Pt dxy 20 -0.363229 1 Pt dxy
58 -0.363674 2 F py 17 -0.213257 1 Pt py
54 -0.104810 2 F py 50 -0.097852 2 F py
33 -0.053715 1 Pt dxz 63 -0.027959 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.584723D-02
MO Center= -1.5D-01, -5.0D-09, 6.0D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.000259 1 Pt dyy 36 -0.994573 1 Pt dzz
28 -0.289346 1 Pt dyy 30 0.286204 1 Pt dzz
22 -0.245392 1 Pt dyy 24 0.229326 1 Pt dzz
35 -0.159569 1 Pt dyz 60 0.140714 2 F s
61 -0.130007 2 F px 5 -0.109625 1 Pt s
Vector 23 Occ=0.000000D+00 E= 4.611595D-02
MO Center= -1.6D-01, 4.0D-08, -2.7D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001287 1 Pt dyz 29 -0.579122 1 Pt dyz
23 -0.476679 1 Pt dyz 34 0.080043 1 Pt dyy
36 -0.080043 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.685510D-02
MO Center= 5.5D-01, -4.5D-08, -5.9D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.351229 1 Pt dxz 63 0.701491 2 F pz
27 -0.417393 1 Pt dxz 59 -0.372853 2 F pz
21 -0.364614 1 Pt dxz 18 -0.212346 1 Pt pz
55 -0.104115 2 F pz 51 -0.098394 2 F pz
32 0.053986 1 Pt dxy 62 0.028027 2 F py
Vector 25 Occ=0.000000D+00 E= 9.487925D-02
MO Center= 1.0D-01, 5.1D-09, 6.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.250623 2 F s 16 -2.440275 1 Pt px
56 -2.151934 2 F s 61 -1.554340 2 F px
31 -1.277473 1 Pt dxx 4 -0.978090 1 Pt s
6 -0.788682 1 Pt s 34 -0.614147 1 Pt dyy
5 0.596302 1 Pt s 36 -0.589878 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.378368D-01
MO Center= 8.8D-01, 2.5D-09, 2.7D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.504738 1 Pt s 31 -2.199035 1 Pt dxx
60 2.084591 2 F s 16 -1.503000 1 Pt px
4 -1.103368 1 Pt s 61 0.765101 2 F px
28 -0.644937 1 Pt dyy 30 -0.636395 1 Pt dzz
6 -0.398894 1 Pt s 57 -0.368313 2 F px
Vector 27 Occ=0.000000D+00 E= 1.515450D-01
MO Center= 1.0D+00, -3.6D-09, -4.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.429255 1 Pt dxy 62 -1.830089 2 F py
17 1.001287 1 Pt py 26 -0.424298 1 Pt dxy
20 -0.283264 1 Pt dxy 58 0.269942 2 F py
14 -0.170139 1 Pt py 33 -0.097059 1 Pt dxz
11 0.079380 1 Pt py 63 0.073120 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.536851D-01
MO Center= 1.0D+00, -5.9D-11, -5.8D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.436002 1 Pt dxz 63 -1.835046 2 F pz
18 0.997236 1 Pt pz 27 -0.438966 1 Pt dxz
21 -0.284806 1 Pt dxz 59 0.277589 2 F pz
15 -0.167829 1 Pt pz 32 0.097329 1 Pt dxy
12 0.078695 1 Pt pz 55 0.073275 2 F pz
Vector 29 Occ=0.000000D+00 E= 1.966813D-01
MO Center= -2.6D-01, 1.6D-09, 1.8D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.996111 1 Pt s 4 -7.731509 1 Pt s
6 6.764971 1 Pt s 34 -4.298436 1 Pt dyy
36 -4.289402 1 Pt dzz 31 -3.988993 1 Pt dxx
25 -3.583908 1 Pt dxx 28 -3.572208 1 Pt dyy
30 -3.575334 1 Pt dzz 3 0.845872 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.344845D-01
MO Center= -1.3D-01, 3.3D-10, -1.9D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.670965 1 Pt pz 12 -1.134140 1 Pt pz
18 -0.728623 1 Pt pz 44 -0.559625 1 Pt fyyz
46 -0.551580 1 Pt fzzz 39 -0.546480 1 Pt fxxz
33 0.257185 1 Pt dxz 9 -0.187274 1 Pt pz
63 -0.168852 2 F pz 14 0.106689 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.356418D-01
MO Center= -1.2D-01, -2.2D-09, 5.8D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.665345 1 Pt py 11 -1.132152 1 Pt py
17 -0.724267 1 Pt py 43 -0.556539 1 Pt fyyy
45 -0.550771 1 Pt fyzz 38 -0.525633 1 Pt fxxy
32 0.263981 1 Pt dxy 8 -0.187302 1 Pt py
62 -0.175770 2 F py 15 -0.106465 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.301422D-01
MO Center= 4.3D-03, -5.8D-10, -7.1D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.676139 2 F s 13 -3.592835 1 Pt px
31 -2.297655 1 Pt dxx 61 -1.790475 2 F px
16 -1.617474 1 Pt px 10 1.381476 1 Pt px
4 -1.155376 1 Pt s 56 -0.866367 2 F s
37 0.724544 1 Pt fxxx 28 -0.646382 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.167218D-01
MO Center= -7.4D-02, -8.4D-10, -8.6D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.225167 1 Pt s 4 -19.499618 1 Pt s
25 -10.293032 1 Pt dxx 28 -10.033926 1 Pt dyy
30 -10.019653 1 Pt dzz 31 -5.854131 1 Pt dxx
34 -5.816201 1 Pt dyy 36 -5.824125 1 Pt dzz
6 5.536256 1 Pt s 3 3.976817 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.877937D-01
MO Center= 6.5D-01, -3.0D-09, -1.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.449164 1 Pt fxxy 26 1.077472 1 Pt dxy
58 0.903039 2 F py 20 -0.823855 1 Pt dxy
32 -0.506268 1 Pt dxy 54 -0.486327 2 F py
62 -0.473148 2 F py 71 -0.323886 2 F dxy
45 -0.301442 1 Pt fyzz 14 -0.299118 1 Pt py
Vector 35 Occ=0.000000D+00 E= 9.005448D-01
MO Center= 6.5D-01, -1.0D-09, -4.5D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.441509 1 Pt fxxz 27 1.061746 1 Pt dxz
59 0.898064 2 F pz 21 -0.822643 1 Pt dxz
33 -0.492465 1 Pt dxz 55 -0.489307 2 F pz
63 -0.470145 2 F pz 72 -0.325301 2 F dxz
46 -0.293684 1 Pt fzzz 15 -0.260648 1 Pt pz
Vector 36 Occ=0.000000D+00 E= 1.014954D+00
MO Center= 5.6D-01, -2.1D-09, -3.0D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.197077 1 Pt s 56 4.378195 2 F s
60 -3.163912 2 F s 4 -2.308416 1 Pt s
25 -2.196952 1 Pt dxx 6 1.620876 1 Pt s
52 -1.577766 2 F s 30 -1.159698 1 Pt dzz
28 -1.151072 1 Pt dyy 16 1.032266 1 Pt px
Vector 37 Occ=0.000000D+00 E= 1.027716D+00
MO Center= 9.0D-01, 9.8D-09, 1.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.502971 1 Pt s 4 -4.179717 1 Pt s
56 3.085532 2 F s 30 -2.619801 1 Pt dzz
28 -2.350518 1 Pt dyy 60 -1.774706 2 F s
6 1.706954 1 Pt s 31 -1.698695 1 Pt dxx
52 -1.115998 2 F s 34 -1.083926 1 Pt dyy
Vector 38 Occ=0.000000D+00 E= 1.049285D+00
MO Center= -2.0D-01, 3.4D-09, -9.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.552392 1 Pt dyy 30 -1.276592 1 Pt dzz
22 -0.962313 1 Pt dyy 24 0.895610 1 Pt dzz
36 0.751388 1 Pt dzz 34 -0.617288 1 Pt dyy
5 -0.430737 1 Pt s 40 -0.352279 1 Pt fxyy
56 -0.329734 2 F s 42 0.286569 1 Pt fxzz
Vector 39 Occ=0.000000D+00 E= 1.050601D+00
MO Center= -2.1D-01, 4.7D-10, 7.4D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.843240 1 Pt dyz 23 -1.868377 1 Pt dyz
35 -1.375148 1 Pt dyz 41 -0.615278 1 Pt fxyz
28 0.113711 1 Pt dyy 30 -0.113731 1 Pt dzz
22 -0.074727 1 Pt dyy 24 0.074732 1 Pt dzz
34 -0.055006 1 Pt dyy 36 0.054998 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.067058D+00
MO Center= -8.0D-02, -6.1D-08, 1.5D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.889775 1 Pt fxyy 42 -1.886519 1 Pt fxzz
5 -0.392433 1 Pt s 28 0.359524 1 Pt dyy
41 -0.303016 1 Pt fxyz 4 0.222186 1 Pt s
36 0.172912 1 Pt dzz 22 -0.168938 1 Pt dyy
24 0.123840 1 Pt dzz 30 -0.106455 1 Pt dzz
Vector 41 Occ=0.000000D+00 E= 1.068449D+00
MO Center= -8.3D-02, -1.8D-09, 3.7D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.782248 1 Pt fxyz 29 0.457336 1 Pt dyz
23 -0.287256 1 Pt dyz 35 -0.232857 1 Pt dyz
74 0.172774 2 F dyz 40 0.151727 1 Pt fxyy
42 -0.151727 1 Pt fxzz
Vector 42 Occ=0.000000D+00 E= 1.069697D+00
MO Center= -3.7D-01, 6.6D-08, -4.9D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.388602 1 Pt dxy 32 -1.568580 1 Pt dxy
38 -1.504155 1 Pt fxxy 20 -1.481478 1 Pt dxy
45 0.767767 1 Pt fyzz 62 0.380217 2 F py
17 -0.215768 1 Pt py 43 0.185454 1 Pt fyyy
71 0.096527 2 F dxy 27 -0.095409 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.082119D+00
MO Center= -3.4D-01, 8.4D-09, -1.9D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.213216 1 Pt dxz 33 -1.444851 1 Pt dxz
21 -1.384727 1 Pt dxz 39 -1.363311 1 Pt fxxz
44 -0.654375 1 Pt fyyz 46 0.648349 1 Pt fzzz
63 0.339451 2 F pz 18 -0.190576 1 Pt pz
45 0.130532 1 Pt fyzz 26 0.088382 1 Pt dxy
Vector 44 Occ=0.000000D+00 E= 1.094211D+00
MO Center= -1.7D-01, -7.1D-09, 3.7D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.255415 1 Pt fyzz 43 -0.828421 1 Pt fyyy
26 -0.459896 1 Pt dxy 32 0.304203 1 Pt dxy
38 0.290784 1 Pt fxxy 44 0.281049 1 Pt fyyz
20 0.279476 1 Pt dxy 62 -0.102618 2 F py
46 -0.090606 1 Pt fzzz 17 0.050906 1 Pt py
Vector 45 Occ=0.000000D+00 E= 1.095757D+00
MO Center= -2.0D-01, -5.0D-09, 1.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.280018 1 Pt fyyz 27 1.016108 1 Pt dxz
33 -0.666508 1 Pt dxz 39 -0.639532 1 Pt fxxz
21 -0.628335 1 Pt dxz 46 -0.574664 1 Pt fzzz
45 -0.252489 1 Pt fyzz 63 0.192246 2 F pz
18 -0.099954 1 Pt pz 43 0.091587 1 Pt fyyy
Vector 46 Occ=0.000000D+00 E= 1.206872D+00
MO Center= 1.2D+00, 9.3D-07, -4.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.927078 1 Pt s 57 1.678502 2 F px
4 -1.512245 1 Pt s 25 -1.109141 1 Pt dxx
6 1.021074 1 Pt s 13 1.024274 1 Pt px
34 -0.894859 1 Pt dyy 36 -0.870085 1 Pt dzz
60 -0.797749 2 F s 19 0.728500 1 Pt dxx
Vector 47 Occ=0.000000D+00 E= 1.207383D+00
MO Center= 1.4D+00, -9.3D-07, 3.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.510071 2 F py 26 -1.326006 1 Pt dxy
38 -1.101105 1 Pt fxxy 62 -1.089380 2 F py
32 0.914360 1 Pt dxy 20 0.710335 1 Pt dxy
54 -0.631601 2 F py 71 0.425926 2 F dxy
17 0.321829 1 Pt py 43 0.269519 1 Pt fyyy
Vector 48 Occ=0.000000D+00 E= 1.219995D+00
MO Center= 1.4D+00, -1.8D-09, -4.5D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.509051 2 F pz 27 -1.319120 1 Pt dxz
39 -1.089321 1 Pt fxxz 63 -1.083455 2 F pz
33 0.906465 1 Pt dxz 21 0.711515 1 Pt dxz
55 -0.635608 2 F pz 72 0.426826 2 F dxz
18 0.321995 1 Pt pz 44 0.317422 1 Pt fyyz
Vector 49 Occ=0.000000D+00 E= 1.362072D+00
MO Center= 6.7D-01, 6.6D-10, 1.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.805694 1 Pt s 4 -5.080110 1 Pt s
56 -4.283977 2 F s 60 3.598587 2 F s
28 -3.241752 1 Pt dyy 30 -3.217701 1 Pt dzz
31 -2.473945 1 Pt dxx 36 -1.358355 1 Pt dzz
34 -1.345756 1 Pt dyy 61 -1.315465 2 F px
Vector 50 Occ=0.000000D+00 E= 1.763202D+00
MO Center= 1.7D+00, -9.9D-11, -2.3D-10, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.714276 2 F dyz 41 -0.479950 1 Pt fxyz
35 -0.083067 1 Pt dyz 29 -0.080857 1 Pt dyz
73 0.068340 2 F dyy 75 -0.068348 2 F dzz
23 0.067281 1 Pt dyz
Vector 51 Occ=0.000000D+00 E= 1.763219D+00
MO Center= 1.7D+00, -1.4D-10, -2.7D-10, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.871146 2 F dyy 75 -0.843023 2 F dzz
40 -0.261489 1 Pt fxyy 42 0.217322 1 Pt fxzz
74 -0.136679 2 F dyz 5 0.084589 1 Pt s
56 -0.076176 2 F s 28 -0.073817 1 Pt dyy
34 -0.053923 1 Pt dyy 4 -0.043445 1 Pt s
Vector 52 Occ=0.000000D+00 E= 1.961128D+00
MO Center= 9.9D-01, -1.2D-10, -5.5D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.048517 1 Pt fxxy 14 -1.804811 1 Pt py
71 1.439737 2 F dxy 43 1.018172 1 Pt fyyy
45 1.022540 1 Pt fyzz 26 0.799830 1 Pt dxy
20 -0.392731 1 Pt dxy 11 0.278745 1 Pt py
8 -0.252162 1 Pt py 32 -0.184629 1 Pt dxy
Vector 53 Occ=0.000000D+00 E= 1.974967D+00
MO Center= 9.5D-01, -6.1D-11, -4.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.115197 1 Pt fxxz 15 1.926062 1 Pt pz
72 -1.408537 2 F dxz 44 -1.090393 1 Pt fyyz
46 -1.093387 1 Pt fzzz 27 -0.780398 1 Pt dxz
21 0.384945 1 Pt dxz 12 -0.303315 1 Pt pz
9 0.264616 1 Pt pz 33 0.180317 1 Pt dxz
Vector 54 Occ=0.000000D+00 E= 2.091988D+00
MO Center= 2.5D-01, 2.1D-09, 1.9D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.965940 1 Pt py 43 -2.478518 1 Pt fyyy
45 -2.472188 1 Pt fyzz 38 -1.760398 1 Pt fxxy
71 0.913894 2 F dxy 11 -0.812837 1 Pt py
26 0.500142 1 Pt dxy 8 0.407823 1 Pt py
17 -0.313690 1 Pt py 20 -0.248945 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.093484D+00
MO Center= 2.9D-01, 1.6D-10, 2.5D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.907313 1 Pt pz 44 -2.448047 1 Pt fyyz
46 -2.437935 1 Pt fzzz 39 -1.710627 1 Pt fxxz
72 0.961807 2 F dxz 12 -0.802489 1 Pt pz
27 0.526129 1 Pt dxz 9 0.400545 1 Pt pz
18 -0.308513 1 Pt pz 21 -0.261720 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.305306D+00
MO Center= -2.6D-01, 3.8D-10, 6.5D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.511130 1 Pt px 5 5.869685 1 Pt s
42 -3.623203 1 Pt fxzz 40 -3.605050 1 Pt fxyy
37 -2.830876 1 Pt fxxx 60 -1.996063 2 F s
28 -1.675637 1 Pt dyy 30 -1.673638 1 Pt dzz
10 -1.577180 1 Pt px 4 -0.993695 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.452569D+00
MO Center= 6.1D-02, -1.5D-09, -1.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.548452 1 Pt s 28 -6.022118 1 Pt dyy
30 -6.019498 1 Pt dzz 25 -5.912782 1 Pt dxx
3 -4.136702 1 Pt s 31 -2.508859 1 Pt dxx
34 -2.271336 1 Pt dyy 36 -2.272681 1 Pt dzz
6 1.706268 1 Pt s 4 -1.521411 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.742948D+00
MO Center= 1.2D+00, 8.6D-10, 8.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.072877 1 Pt s 25 -3.194335 1 Pt dxx
56 2.823442 2 F s 13 -2.238584 1 Pt px
57 -1.804009 2 F px 40 1.291820 1 Pt fxyy
42 1.293447 1 Pt fxzz 3 -1.120283 1 Pt s
28 -0.984706 1 Pt dyy 30 -0.986507 1 Pt dzz
Vector 59 Occ=0.000000D+00 E= 3.750022D+00
MO Center= 1.7D+00, 5.3D-11, 3.6D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.581053 2 F s 60 -2.826931 2 F s
73 -2.198445 2 F dyy 75 -2.200199 2 F dzz
70 -2.028361 2 F dxx 16 0.697107 1 Pt px
61 0.587230 2 F px 6 0.577239 1 Pt s
48 -0.417214 2 F s 31 0.405988 1 Pt dxx
Vector 60 Occ=0.000000D+00 E= 6.047630D+00
MO Center= 1.7D+00, -1.9D-10, 9.8D-12, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.521369 2 F py 50 -1.259336 2 F py
58 -0.918085 2 F py 62 0.432307 2 F py
26 0.174312 1 Pt dxy 32 -0.135264 1 Pt dxy
17 -0.114694 1 Pt py 14 0.095114 1 Pt py
38 0.080807 1 Pt fxxy 55 -0.060784 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.071204D+00
MO Center= 1.7D+00, -1.4D-11, -4.0D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.520371 2 F pz 51 -1.259682 2 F pz
59 -0.916060 2 F pz 63 0.431124 2 F pz
27 0.173754 1 Pt dxz 33 -0.134831 1 Pt dxz
18 -0.114347 1 Pt pz 15 0.094566 1 Pt pz
39 0.080717 1 Pt fxxz 54 0.060744 2 F py
Vector 62 Occ=0.000000D+00 E= 6.149927D+00
MO Center= 1.7D+00, -1.9D-10, -4.9D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.447599 1 Pt s 53 -1.589894 2 F px
49 1.266502 2 F px 57 1.151139 2 F px
4 -1.044653 1 Pt s 56 -0.756339 2 F s
28 -0.734659 1 Pt dyy 30 -0.734896 1 Pt dzz
25 -0.614238 1 Pt dxx 34 -0.509660 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.786916D+00
MO Center= 1.7D+00, -2.0D-11, -4.4D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.988332 2 F dyy 69 -0.953740 2 F dzz
73 -0.465050 2 F dyy 75 0.441429 2 F dzz
68 -0.155427 2 F dyz 74 0.072547 2 F dyz
40 0.044573 1 Pt fxyy 64 -0.029673 2 F dxx
13 -0.027247 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.787289D+00
MO Center= 1.7D+00, -2.0D-11, -4.8D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942786 2 F dyz 74 -0.906797 2 F dyz
67 0.077742 2 F dyy 69 -0.077742 2 F dzz
41 0.063122 1 Pt fxyz 35 0.036587 1 Pt dyz
73 -0.036286 2 F dyy 75 0.036286 2 F dzz
Vector 65 Occ=0.000000D+00 E= 8.858641D+00
MO Center= 1.7D+00, 1.2D-11, 4.8D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.959035 2 F dxy 71 -0.984377 2 F dxy
26 -0.200692 1 Pt dxy 14 -0.188610 1 Pt py
38 -0.122147 1 Pt fxxy 43 0.112472 1 Pt fyyy
45 0.112349 1 Pt fyzz 66 -0.078270 2 F dxz
20 0.074832 1 Pt dxy 11 0.062917 1 Pt py
Vector 66 Occ=0.000000D+00 E= 8.881606D+00
MO Center= 1.7D+00, 1.4D-11, 1.9D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.959054 2 F dxz 72 -0.983142 2 F dxz
27 -0.200343 1 Pt dxz 15 -0.187838 1 Pt pz
39 -0.122328 1 Pt fxxz 44 0.112109 1 Pt fyyz
46 0.111964 1 Pt fzzz 65 0.078270 2 F dxy
21 0.074738 1 Pt dxz 12 0.062690 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.274264D+00
MO Center= 1.7D+00, 3.8D-11, 6.0D-11, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.155588 2 F dxx 56 1.120124 2 F s
13 -0.957507 1 Pt px 25 -0.836688 1 Pt dxx
57 -0.679480 2 F px 69 0.613767 2 F dzz
70 0.608412 2 F dxx 75 -0.595249 2 F dzz
73 -0.571267 2 F dyy 67 0.561417 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.303562D+01
MO Center= -1.6D-01, -4.9D-12, -4.5D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.301067 1 Pt s 3 -13.841540 1 Pt s
19 -11.311309 1 Pt dxx 22 -11.329801 1 Pt dyy
24 -11.330158 1 Pt dzz 2 -6.325015 1 Pt s
5 2.875173 1 Pt s 1 2.401078 1 Pt s
25 -1.107854 1 Pt dxx 28 -1.062058 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.244842D+01
MO Center= 1.7D+00, 7.5D-14, 3.1D-13, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.551129 2 F s 56 4.891621 2 F s
64 -3.352036 2 F dxx 67 -3.338945 2 F dyy
69 -3.339704 2 F dzz 73 -2.633521 2 F dyy
75 -2.633152 2 F dzz 70 -2.602616 2 F dxx
48 -2.102394 2 F s 60 -1.764936 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953809D+01
MO Center= -1.6D-01, -1.1D-14, -4.0D-15, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321723 1 Pt py 8 -3.258555 1 Pt py
38 -2.733805 1 Pt fxxy 43 -2.746971 1 Pt fyyy
45 -2.746967 1 Pt fyzz 14 2.442492 1 Pt py
12 -0.172752 1 Pt pz 17 -0.136892 1 Pt py
9 0.130254 1 Pt pz 39 0.109278 1 Pt fxxz
Vector 71 Occ=0.000000D+00 E= 4.954397D+01
MO Center= -1.6D-01, 2.1D-14, 3.4D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321705 1 Pt pz 9 -3.258588 1 Pt pz
39 -2.733679 1 Pt fxxz 44 -2.746912 1 Pt fyyz
46 -2.746919 1 Pt fzzz 15 2.442423 1 Pt pz
11 0.172751 1 Pt py 18 -0.136891 1 Pt pz
8 -0.130255 1 Pt py 38 -0.109273 1 Pt fxxy
Vector 72 Occ=0.000000D+00 E= 5.052130D+01
MO Center= -1.5D-01, -1.8D-12, -2.1D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.195461 1 Pt px 7 -3.274627 1 Pt px
13 3.102642 1 Pt px 40 -3.017738 1 Pt fxyy
42 -3.017692 1 Pt fxzz 37 -2.999844 1 Pt fxxx
60 -0.816146 2 F s 5 0.452753 1 Pt s
31 0.354496 1 Pt dxx 61 0.326956 2 F px
Vector 73 Occ=0.000000D+00 E= 7.973919D+01
MO Center= -1.6D-01, 5.0D-13, 1.3D-12, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.956114 1 Pt s 2 -9.881900 1 Pt s
19 -9.559504 1 Pt dxx 22 -9.565380 1 Pt dyy
24 -9.565378 1 Pt dzz 3 -8.946151 1 Pt s
1 4.699007 1 Pt s 5 -0.461974 1 Pt s
6 -0.132936 1 Pt s 31 0.107851 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.376718D+01
MO Center= 1.7D+00, -3.8D-14, -1.7D-15, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.111205 2 F s 48 -4.113816 2 F s
56 4.028483 2 F s 47 2.739279 2 F s
64 -2.007092 2 F dxx 67 -1.996480 2 F dyy
69 -1.996466 2 F dzz 73 -1.952484 2 F dyy
75 -1.952468 2 F dzz 70 -1.921636 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007758D+02
MO Center= -1.6D-01, 1.0D-15, 7.8D-16, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.479316 1 Pt s 2 -4.539410 1 Pt s
19 -3.861903 1 Pt dxx 22 -3.863992 1 Pt dyy
24 -3.863991 1 Pt dzz 3 -3.486877 1 Pt s
1 3.408573 1 Pt s 5 -0.283474 1 Pt s
28 0.074146 1 Pt dyy 30 0.074145 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.504559D+01
MO Center= 1.7D+00, 6.9D-14, -1.3D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548911 2 F s 48 0.468205 2 F s
Vector 2 Occ=1.000000D+00 E=-4.307366D+00
MO Center= -1.6D-01, -6.7D-11, -1.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006926 1 Pt s 2 -0.905478 1 Pt s
4 0.366279 1 Pt s 1 0.306697 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.548356D+00
MO Center= -1.5D-01, 5.9D-11, 1.3D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491607 1 Pt px 7 0.456054 1 Pt px
13 0.113278 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529609D+00
MO Center= -1.6D-01, -9.8D-11, -1.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494795 1 Pt pz 9 0.457512 1 Pt pz
15 0.110678 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528499D+00
MO Center= -1.6D-01, -3.4D-11, -1.2D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493744 1 Pt py 8 0.457303 1 Pt py
14 0.112659 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.436240D+00
MO Center= 1.6D+00, 1.0D-10, 2.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.597075 2 F s 56 0.424809 2 F s
48 -0.196051 2 F s 47 -0.127878 2 F s
3 -0.084594 1 Pt s 10 -0.062635 1 Pt px
25 0.059500 1 Pt dxx 5 -0.058567 1 Pt s
4 0.052584 1 Pt s 19 0.047619 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.558245D-01
MO Center= 1.3D+00, -2.9D-10, -1.4D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.378290 2 F px 57 0.310073 2 F px
19 -0.304723 1 Pt dxx 49 0.256338 2 F px
25 -0.250611 1 Pt dxx 22 0.210291 1 Pt dyy
3 0.205135 1 Pt s 52 0.134019 2 F s
24 0.128369 1 Pt dzz 4 -0.115714 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.208682D-01
MO Center= 1.1D+00, 7.1D-10, 5.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.650587 1 Pt dxz 55 0.366497 2 F pz
27 0.345874 1 Pt dxz 59 0.320556 2 F pz
51 0.252925 2 F pz 33 0.081004 1 Pt dxz
72 -0.038279 2 F dxz 15 0.034681 1 Pt pz
12 -0.030970 1 Pt pz 20 0.025993 1 Pt dxy
Vector 9 Occ=1.000000D+00 E=-6.812287D-01
MO Center= 1.2D+00, 4.6D-10, 2.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.534292 1 Pt dxy 54 0.382180 2 F py
58 0.349134 2 F py 26 0.305557 1 Pt dxy
50 0.262655 2 F py 32 0.081728 1 Pt dxy
14 0.062193 1 Pt py 11 -0.048067 1 Pt py
71 -0.044672 2 F dxy 38 0.037140 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.105200D-01
MO Center= -1.6D-01, 5.1D-09, 2.1D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214313 1 Pt dyz 29 0.609023 1 Pt dyz
35 0.164208 1 Pt dyz 22 0.048624 1 Pt dyy
24 -0.048618 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.082354D-01
MO Center= -1.2D-01, 1.1D-09, -2.3D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.651364 1 Pt dyy 24 -0.509770 1 Pt dzz
28 0.354511 1 Pt dyy 30 -0.228785 1 Pt dzz
19 -0.152712 1 Pt dxx 3 -0.102389 1 Pt s
34 0.101425 1 Pt dyy 23 -0.092988 1 Pt dyz
53 -0.072853 2 F px 57 -0.071427 2 F px
Vector 12 Occ=1.000000D+00 E=-6.013537D-01
MO Center= 3.9D-01, -6.0D-09, 4.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.044130 1 Pt dxz 27 0.512792 1 Pt dxz
55 -0.284039 2 F pz 59 -0.258002 2 F pz
51 -0.196216 2 F pz 33 0.134960 1 Pt dxz
15 -0.064124 1 Pt pz 12 0.050375 1 Pt pz
63 -0.045950 2 F pz 20 0.041716 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.757690D-01
MO Center= 2.3D-01, 1.0D-09, -3.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.072054 1 Pt dxy 26 0.553970 1 Pt dxy
54 -0.245331 2 F py 58 -0.233505 2 F py
32 0.188212 1 Pt dxy 50 -0.168821 2 F py
62 -0.059163 2 F py 14 -0.057989 1 Pt py
11 0.048559 1 Pt py 21 -0.042832 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.644109D-01
MO Center= -1.1D-02, -6.9D-09, -6.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.527466 1 Pt dxx 24 -0.414979 1 Pt dzz
3 0.354415 1 Pt s 30 -0.280531 1 Pt dzz
5 -0.263762 1 Pt s 2 -0.205671 1 Pt s
25 0.200838 1 Pt dxx 57 0.132936 2 F px
53 0.128778 2 F px 36 -0.115738 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-3.846527D-01
MO Center= -5.7D-01, 6.9D-09, 8.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.656704 1 Pt s 3 -0.419002 1 Pt s
60 -0.316882 2 F s 19 0.282773 1 Pt dxx
31 0.269995 1 Pt dxx 6 0.257282 1 Pt s
2 0.250971 1 Pt s 57 0.214675 2 F px
25 0.210127 1 Pt dxx 53 0.195376 2 F px
Vector 16 Occ=0.000000D+00 E=-2.017443D-01
MO Center= -2.6D-01, 3.8D-09, 3.3D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.929836 1 Pt py 14 0.414975 1 Pt py
11 -0.308396 1 Pt py 20 0.112715 1 Pt dxy
8 -0.104987 1 Pt py 54 -0.094886 2 F py
38 -0.078247 1 Pt fxxy 58 -0.078605 2 F py
62 -0.073645 2 F py 32 -0.063784 1 Pt dxy
Vector 17 Occ=0.000000D+00 E=-2.000321D-01
MO Center= -2.9D-01, 1.9D-09, 4.9D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.924551 1 Pt pz 15 0.405142 1 Pt pz
12 -0.304573 1 Pt pz 21 0.109880 1 Pt dxz
9 -0.104466 1 Pt pz 33 -0.102225 1 Pt dxz
55 -0.086239 2 F pz 59 -0.066078 2 F pz
46 -0.062569 1 Pt fzzz 39 -0.059673 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.415986D-01
MO Center= 1.3D-01, -1.7D-09, -2.5D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.266098 1 Pt px 6 0.674518 1 Pt s
60 -0.517304 2 F s 5 0.243307 1 Pt s
19 0.219887 1 Pt dxx 13 0.210535 1 Pt px
56 -0.193325 2 F s 52 -0.175889 2 F s
10 -0.168498 1 Pt px 4 -0.133617 1 Pt s
Vector 19 Occ=0.000000D+00 E=-8.359781D-02
MO Center= -7.7D-01, 2.0D-09, 9.6D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.356168 1 Pt s 4 -2.128680 1 Pt s
5 1.707779 1 Pt s 31 -1.649221 1 Pt dxx
34 -1.472390 1 Pt dyy 36 -1.479445 1 Pt dzz
25 -1.129217 1 Pt dxx 28 -1.109571 1 Pt dyy
30 -1.108459 1 Pt dzz 3 0.704581 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.063016D-02
MO Center= 1.4D+00, -5.2D-10, 1.2D-08, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.844783 1 Pt s 61 1.346225 2 F px
31 1.116596 1 Pt dxx 60 -1.114901 2 F s
16 0.903374 1 Pt px 34 -0.515498 1 Pt dyy
25 -0.504223 1 Pt dxx 4 -0.475070 1 Pt s
56 -0.393528 2 F s 57 -0.298532 2 F px
Vector 21 Occ=0.000000D+00 E= 5.183119D-02
MO Center= 6.2D-01, 5.4D-09, -1.6D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.290602 1 Pt dxz 63 0.748945 2 F pz
27 -0.416532 1 Pt dxz 59 -0.383135 2 F pz
21 -0.355480 1 Pt dxz 18 -0.224847 1 Pt pz
55 -0.106683 2 F pz 51 -0.100645 2 F pz
32 0.051565 1 Pt dxy 15 -0.037352 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.623589D-02
MO Center= 6.6D-01, -6.2D-09, 2.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.242143 1 Pt dxy 62 0.789923 2 F py
26 -0.431551 1 Pt dxy 58 -0.396839 2 F py
20 -0.361969 1 Pt dxy 17 -0.248511 1 Pt py
54 -0.108682 2 F py 50 -0.102197 2 F py
33 -0.049628 1 Pt dxz 14 -0.045752 1 Pt py
Vector 23 Occ=0.000000D+00 E= 5.693046D-02
MO Center= -1.6D-01, -7.6D-09, -4.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006457 1 Pt dyz 29 -0.596317 1 Pt dyz
23 -0.476513 1 Pt dyz 34 0.080259 1 Pt dyy
36 -0.080257 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.866935D-02
MO Center= -1.2D-01, 1.4D-09, -2.7D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.006104 1 Pt dzz 34 0.981636 1 Pt dyy
30 0.299139 1 Pt dzz 28 -0.296706 1 Pt dyy
24 0.254675 1 Pt dzz 22 -0.220616 1 Pt dyy
61 0.212883 2 F px 5 0.200754 1 Pt s
60 -0.169417 2 F s 31 0.165513 1 Pt dxx
Vector 25 Occ=0.000000D+00 E= 1.039835D-01
MO Center= 1.7D-01, 2.2D-09, 2.6D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.413554 2 F s 16 -2.507239 1 Pt px
56 -2.171493 2 F s 61 -1.591727 2 F px
31 -1.285907 1 Pt dxx 6 -0.980539 1 Pt s
4 -0.830748 1 Pt s 36 -0.498065 1 Pt dzz
34 -0.480075 1 Pt dyy 28 -0.355233 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.461097D-01
MO Center= 7.6D-01, 9.0D-10, 2.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.603831 1 Pt s 31 -2.273992 1 Pt dxx
60 2.007792 2 F s 16 -1.475809 1 Pt px
4 -1.171757 1 Pt s 61 0.746222 2 F px
30 -0.689969 1 Pt dzz 28 -0.674838 1 Pt dyy
57 -0.352084 2 F px 25 -0.334268 1 Pt dxx
Vector 27 Occ=0.000000D+00 E= 1.580958D-01
MO Center= 9.7D-01, 1.2D-10, -1.7D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.475408 1 Pt dxz 63 -1.821344 2 F pz
18 0.992642 1 Pt pz 27 -0.458850 1 Pt dxz
21 -0.293410 1 Pt dxz 59 0.272579 2 F pz
15 -0.144889 1 Pt pz 32 0.098909 1 Pt dxy
62 -0.072774 2 F py 55 0.069976 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.623410D-01
MO Center= 9.3D-01, 4.2D-10, 1.0D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.511421 1 Pt dxy 62 -1.809171 2 F py
17 0.973270 1 Pt py 26 -0.493105 1 Pt dxy
20 -0.313540 1 Pt dxy 58 0.273877 2 F py
14 -0.132189 1 Pt py 33 -0.100348 1 Pt dxz
63 0.072288 2 F pz 54 0.071795 2 F py
Vector 29 Occ=0.000000D+00 E= 2.082479D-01
MO Center= -2.7D-01, 1.0D-09, 4.9D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.358934 1 Pt s 4 -7.937618 1 Pt s
6 6.713358 1 Pt s 34 -4.335291 1 Pt dyy
36 -4.349437 1 Pt dzz 31 -4.000943 1 Pt dxx
25 -3.680196 1 Pt dxx 28 -3.655135 1 Pt dyy
30 -3.648920 1 Pt dzz 3 0.883252 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.572611D-01
MO Center= -1.5D-01, -2.9D-09, 1.5D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.700157 1 Pt py 11 -1.144528 1 Pt py
17 -0.724526 1 Pt py 45 -0.574856 1 Pt fyzz
43 -0.566511 1 Pt fyyy 38 -0.547576 1 Pt fxxy
32 0.235535 1 Pt dxy 8 -0.187031 1 Pt py
62 -0.133099 2 F py 15 -0.107874 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.606446D-01
MO Center= -1.4D-01, 2.7D-10, -3.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.698870 1 Pt pz 12 -1.144349 1 Pt pz
18 -0.709486 1 Pt pz 46 -0.580428 1 Pt fzzz
44 -0.565300 1 Pt fyyz 39 -0.512409 1 Pt fxxz
33 0.257512 1 Pt dxz 9 -0.187114 1 Pt pz
63 -0.155159 2 F pz 14 0.107823 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.500782D-01
MO Center= -1.8D-02, -4.6D-10, -6.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.597209 2 F s 13 -3.640154 1 Pt px
31 -2.322000 1 Pt dxx 61 -1.750028 2 F px
16 -1.584218 1 Pt px 10 1.400425 1 Pt px
4 -1.272838 1 Pt s 56 -0.840548 2 F s
37 0.737215 1 Pt fxxx 28 -0.716335 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.293159D-01
MO Center= -7.8D-02, -4.5D-10, -5.6D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.305076 1 Pt s 4 -19.471822 1 Pt s
25 -10.299999 1 Pt dxx 28 -10.057063 1 Pt dyy
30 -10.075691 1 Pt dzz 31 -5.844532 1 Pt dxx
34 -5.803243 1 Pt dyy 36 -5.793296 1 Pt dzz
6 5.502485 1 Pt s 3 3.954908 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.184862D-01
MO Center= 6.8D-01, -1.3D-09, -2.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.348453 1 Pt fxxz 27 1.151065 1 Pt dxz
59 0.934367 2 F pz 21 -0.884943 1 Pt dxz
33 -0.557464 1 Pt dxz 55 -0.508238 2 F pz
63 -0.469946 2 F pz 15 -0.331559 1 Pt pz
72 -0.318253 2 F dxz 44 -0.280995 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 9.273137D-01
MO Center= 6.9D-01, -3.5D-09, -3.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.307514 1 Pt fxxy 26 1.149190 1 Pt dxy
58 0.935119 2 F py 20 -0.901718 1 Pt dxy
32 -0.557381 1 Pt dxy 54 -0.518828 2 F py
62 -0.467394 2 F py 71 -0.322869 2 F dxy
14 -0.277974 1 Pt py 43 -0.255800 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.033666D+00
MO Center= 1.5D+00, 2.3D-09, 7.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.225206 1 Pt s 56 5.468051 2 F s
4 -4.137011 1 Pt s 60 -3.666982 2 F s
28 -2.362171 1 Pt dyy 6 2.264515 1 Pt s
30 -2.235514 1 Pt dzz 25 -2.135195 1 Pt dxx
52 -1.962916 2 F s 36 -1.323555 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.068095D+00
MO Center= 8.7D-02, 8.1D-09, 5.8D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.540769 1 Pt s 4 -1.826295 1 Pt s
28 -1.627934 1 Pt dyy 31 -1.239592 1 Pt dxx
13 1.173609 1 Pt px 57 1.127750 2 F px
37 -0.942515 1 Pt fxxx 30 -0.702673 1 Pt dzz
60 0.704388 2 F s 22 0.683386 1 Pt dyy
Vector 38 Occ=0.000000D+00 E= 1.072853D+00
MO Center= -1.7D-01, 4.8D-09, 1.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.877449 1 Pt dyz 23 -1.889077 1 Pt dyz
35 -1.384478 1 Pt dyz 28 0.115112 1 Pt dyy
30 -0.115080 1 Pt dzz 41 -0.113616 1 Pt fxyz
22 -0.075567 1 Pt dyy 24 0.075556 1 Pt dzz
34 -0.055374 1 Pt dyy 36 0.055382 1 Pt dzz
Vector 39 Occ=0.000000D+00 E= 1.076002D+00
MO Center= -1.1D-01, -3.1D-09, 5.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.750858 1 Pt dzz 24 -1.019253 1 Pt dzz
28 -0.968935 1 Pt dyy 5 -0.931087 1 Pt s
22 0.768478 1 Pt dyy 34 0.763511 1 Pt dyy
4 0.657753 1 Pt s 36 -0.544303 1 Pt dzz
57 -0.415860 2 F px 13 -0.401191 1 Pt px
Vector 40 Occ=0.000000D+00 E= 1.108396D+00
MO Center= -3.6D-01, -4.6D-08, -1.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.346324 1 Pt dxz 33 -1.531540 1 Pt dxz
39 -1.498616 1 Pt fxxz 21 -1.457339 1 Pt dxz
44 0.927509 1 Pt fyyz 63 0.428002 2 F pz
18 -0.228623 1 Pt pz 46 0.113820 1 Pt fzzz
15 0.110463 1 Pt pz 72 0.100766 2 F dxz
Vector 41 Occ=0.000000D+00 E= 1.109632D+00
MO Center= -1.2D-01, 4.3D-08, -2.5D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.827439 1 Pt fxyz 74 0.179427 2 F dyz
40 0.153072 1 Pt fxyy 42 -0.153071 1 Pt fxzz
29 0.078967 1 Pt dyz 35 -0.051264 1 Pt dyz
23 -0.040082 1 Pt dyz
Vector 42 Occ=0.000000D+00 E= 1.113327D+00
MO Center= -1.2D-01, 4.4D-09, 1.6D-08, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922777 1 Pt fxzz 40 1.902993 1 Pt fxyy
41 -0.306013 1 Pt fxyz 5 0.129785 1 Pt s
73 0.100459 2 F dyy 13 0.099296 1 Pt px
30 -0.082877 1 Pt dzz 4 -0.081464 1 Pt s
75 -0.079770 2 F dzz 56 -0.066204 2 F s
Vector 43 Occ=0.000000D+00 E= 1.124764D+00
MO Center= -3.1D-01, -1.2D-09, -4.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038080 1 Pt dxy 32 -1.322412 1 Pt dxy
20 -1.276789 1 Pt dxy 38 -1.280515 1 Pt fxxy
45 -0.983132 1 Pt fyzz 43 0.721149 1 Pt fyyy
62 0.368939 2 F py 17 -0.190373 1 Pt py
44 -0.165673 1 Pt fyyz 71 0.091340 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.136363D+00
MO Center= -1.7D-01, -1.3D-09, -1.6D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.204672 1 Pt fyyz 46 -0.824062 1 Pt fzzz
27 -0.652836 1 Pt dxz 33 0.427755 1 Pt dxz
21 0.397099 1 Pt dxz 39 0.397112 1 Pt fxxz
45 -0.276410 1 Pt fyzz 63 -0.167627 2 F pz
59 0.110303 2 F pz 43 0.088552 1 Pt fyyy
Vector 45 Occ=0.000000D+00 E= 1.138209D+00
MO Center= -2.2D-01, 1.6D-09, 3.7D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.154976 1 Pt fyzz 26 1.338181 1 Pt dxy
32 -0.869536 1 Pt dxy 20 -0.830225 1 Pt dxy
38 -0.817332 1 Pt fxxy 43 -0.479131 1 Pt fyyy
62 0.286837 2 F py 44 0.230927 1 Pt fyyz
17 -0.138141 1 Pt py 58 -0.131885 2 F py
Vector 46 Occ=0.000000D+00 E= 1.229666D+00
MO Center= 1.1D+00, 5.5D-08, 2.3D-07, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.380908 1 Pt s 4 -1.706359 1 Pt s
57 1.650375 2 F px 25 -1.268330 1 Pt dxx
6 1.044118 1 Pt s 36 -0.970519 1 Pt dzz
13 0.949943 1 Pt px 34 -0.937899 1 Pt dyy
56 -0.821042 2 F s 19 0.747422 1 Pt dxx
Vector 47 Occ=0.000000D+00 E= 1.231627D+00
MO Center= 1.4D+00, -9.8D-09, -2.4D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.477982 2 F pz 27 -1.232288 1 Pt dxz
39 -1.208105 1 Pt fxxz 63 -1.049674 2 F pz
33 0.845399 1 Pt dxz 21 0.664195 1 Pt dxz
55 -0.624135 2 F pz 72 0.449550 2 F dxz
18 0.303425 1 Pt pz 46 0.297848 1 Pt fzzz
Vector 48 Occ=0.000000D+00 E= 1.238327D+00
MO Center= 1.4D+00, -5.6D-08, 1.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.470893 2 F py 38 -1.208283 1 Pt fxxy
26 -1.202237 1 Pt dxy 62 -1.039927 2 F py
32 0.825694 1 Pt dxy 20 0.657301 1 Pt dxy
54 -0.625898 2 F py 71 0.459710 2 F dxy
45 0.362470 1 Pt fyzz 17 0.302806 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.386836D+00
MO Center= 6.2D-01, 2.2D-10, -4.6D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.645658 1 Pt s 4 -4.956408 1 Pt s
56 -4.088388 2 F s 60 3.509777 2 F s
30 -3.210541 1 Pt dzz 28 -3.170713 1 Pt dyy
31 -2.442568 1 Pt dxx 34 -1.318233 1 Pt dyy
36 -1.300630 1 Pt dzz 61 -1.264848 2 F px
Vector 50 Occ=0.000000D+00 E= 1.780731D+00
MO Center= 1.7D+00, -6.8D-13, -1.3D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.714497 2 F dyz 41 -0.502842 1 Pt fxyz
29 -0.083732 1 Pt dyz 35 -0.081945 1 Pt dyz
23 0.068795 1 Pt dyz 73 0.068599 2 F dyy
75 -0.068599 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.781182D+00
MO Center= 1.7D+00, -4.7D-11, -4.2D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.859504 2 F dyy 75 -0.854895 2 F dzz
42 0.256893 1 Pt fxzz 40 -0.248203 1 Pt fxyy
74 -0.137191 2 F dyz 30 0.049436 1 Pt dzz
36 0.042273 1 Pt dzz 41 0.040419 1 Pt fxyz
34 -0.039575 1 Pt dyy 24 -0.035612 1 Pt dzz
Vector 52 Occ=0.000000D+00 E= 1.987962D+00
MO Center= 9.9D-01, -7.8D-11, 2.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.059985 1 Pt fxxz 15 -1.788260 1 Pt pz
72 1.439854 2 F dxz 44 1.009064 1 Pt fyyz
46 1.005654 1 Pt fzzz 27 0.802229 1 Pt dxz
21 -0.396774 1 Pt dxz 12 0.274691 1 Pt pz
9 -0.250498 1 Pt pz 33 -0.184843 1 Pt dxz
Vector 53 Occ=0.000000D+00 E= 1.993322D+00
MO Center= 9.8D-01, 2.4D-10, -7.9D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.089939 1 Pt fxxy 14 -1.792242 1 Pt py
71 1.432651 2 F dxy 43 1.004988 1 Pt fyyy
45 0.998618 1 Pt fyzz 26 0.801675 1 Pt dxy
20 -0.398163 1 Pt dxy 11 0.275728 1 Pt py
8 -0.250596 1 Pt py 58 -0.186523 2 F py
Vector 54 Occ=0.000000D+00 E= 2.115841D+00
MO Center= 2.4D-01, 1.7D-09, -6.8D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.958041 1 Pt py 43 -2.475694 1 Pt fyyy
45 -2.483322 1 Pt fyzz 38 -1.757915 1 Pt fxxy
71 0.911570 2 F dxy 11 -0.808495 1 Pt py
26 0.500168 1 Pt dxy 8 0.408508 1 Pt py
17 -0.312342 1 Pt py 20 -0.247434 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.121243D+00
MO Center= 2.4D-01, 1.1D-10, 1.6D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.956266 1 Pt pz 46 -2.484829 1 Pt fzzz
44 -2.470862 1 Pt fyyz 39 -1.746395 1 Pt fxxz
72 0.906345 2 F dxz 12 -0.807757 1 Pt pz
27 0.497154 1 Pt dxz 9 0.408478 1 Pt pz
18 -0.311828 1 Pt pz 21 -0.246622 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.337432D+00
MO Center= -2.6D-01, 1.0D-11, 7.9D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.496531 1 Pt px 5 5.685468 1 Pt s
40 -3.631263 1 Pt fxyy 42 -3.610553 1 Pt fxzz
37 -2.825564 1 Pt fxxx 60 -1.972132 2 F s
28 -1.621026 1 Pt dyy 30 -1.621741 1 Pt dzz
10 -1.569400 1 Pt px 4 -0.963429 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.480387D+00
MO Center= 5.5D-02, -1.1D-09, -9.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.425236 1 Pt s 28 -5.986128 1 Pt dyy
30 -5.988489 1 Pt dzz 25 -5.869291 1 Pt dxx
3 -4.160952 1 Pt s 31 -2.485595 1 Pt dxx
34 -2.250818 1 Pt dyy 36 -2.249923 1 Pt dzz
6 1.687765 1 Pt s 4 -1.439532 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.768020D+00
MO Center= 1.2D+00, 9.1D-10, 8.6D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.014140 1 Pt s 25 -3.173700 1 Pt dxx
56 2.836249 2 F s 13 -2.211426 1 Pt px
57 -1.801558 2 F px 40 1.291897 1 Pt fxyy
42 1.292369 1 Pt fxzz 3 -1.121956 1 Pt s
28 -0.967965 1 Pt dyy 30 -0.965190 1 Pt dzz
Vector 59 Occ=0.000000D+00 E= 3.767273D+00
MO Center= 1.7D+00, 4.1D-11, 3.6D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.563098 2 F s 60 -2.816856 2 F s
73 -2.195208 2 F dyy 75 -2.197074 2 F dzz
70 -2.026205 2 F dxx 16 0.694514 1 Pt px
61 0.584962 2 F px 6 0.574681 1 Pt s
48 -0.417922 2 F s 31 0.404615 1 Pt dxx
Vector 60 Occ=0.000000D+00 E= 6.081289D+00
MO Center= 1.7D+00, -9.1D-13, -6.8D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.519707 2 F pz 51 -1.259959 2 F pz
59 -0.915100 2 F pz 63 0.430571 2 F pz
27 0.173791 1 Pt dxz 33 -0.134567 1 Pt dxz
18 -0.114222 1 Pt pz 15 0.095240 1 Pt pz
39 0.080447 1 Pt fxxz 54 0.060717 2 F py
Vector 61 Occ=0.000000D+00 E= 6.089536D+00
MO Center= 1.7D+00, -1.1D-10, 6.2D-12, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.517433 2 F py 50 -1.261054 2 F py
58 -0.913201 2 F py 62 0.429691 2 F py
26 0.173567 1 Pt dxy 32 -0.134299 1 Pt dxy
17 -0.113994 1 Pt py 14 0.095019 1 Pt py
38 0.080378 1 Pt fxxy 55 -0.060626 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.172657D+00
MO Center= 1.7D+00, -2.7D-10, -3.1D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.439778 1 Pt s 53 -1.587768 2 F px
49 1.267398 2 F px 57 1.147982 2 F px
4 -1.040810 1 Pt s 56 -0.752208 2 F s
28 -0.732125 1 Pt dyy 30 -0.731945 1 Pt dzz
25 -0.612443 1 Pt dxx 34 -0.507979 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.822420D+00
MO Center= 1.7D+00, -2.2D-12, 4.9D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942806 2 F dyz 74 -0.904227 2 F dyz
67 0.077749 2 F dyy 69 -0.077749 2 F dzz
41 0.063117 1 Pt fxyz 35 0.036478 1 Pt dyz
73 -0.036186 2 F dyy 75 0.036186 2 F dzz
Vector 64 Occ=0.000000D+00 E= 8.823478D+00
MO Center= 1.7D+00, -1.1D-12, 1.7D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.974540 2 F dzz 67 0.968229 2 F dyy
75 0.455236 2 F dzz 73 -0.448921 2 F dyy
68 -0.155495 2 F dyz 74 0.072367 2 F dyz
42 -0.034560 1 Pt fxzz 40 0.028571 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 8.900409D+00
MO Center= 1.7D+00, -8.4D-13, 1.8D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.959079 2 F dxz 72 -0.981745 2 F dxz
27 -0.200400 1 Pt dxz 15 -0.188239 1 Pt pz
39 -0.122291 1 Pt fxxz 44 0.112231 1 Pt fyyz
46 0.112381 1 Pt fzzz 65 0.078271 2 F dxy
21 0.074764 1 Pt dxz 12 0.062768 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 8.905735D+00
MO Center= 1.7D+00, 1.0D-11, -1.0D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.959094 2 F dxy 71 -0.980716 2 F dxy
26 -0.200273 1 Pt dxy 14 -0.187798 1 Pt py
38 -0.122515 1 Pt fxxy 43 0.112053 1 Pt fyyy
45 0.112188 1 Pt fyzz 66 -0.078272 2 F dxz
20 0.074889 1 Pt dxy 11 0.062635 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.305561D+00
MO Center= 1.7D+00, 2.1D-11, 1.2D-11, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.156138 2 F dxx 56 1.119413 2 F s
13 -0.956126 1 Pt px 25 -0.835616 1 Pt dxx
57 -0.678228 2 F px 70 0.607039 2 F dxx
67 0.593735 2 F dyy 73 -0.585226 2 F dyy
69 0.581771 2 F dzz 75 -0.580038 2 F dzz
Vector 68 Occ=0.000000D+00 E= 1.306156D+01
MO Center= -1.6D-01, -4.6D-12, -3.6D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.299948 1 Pt s 3 -13.842607 1 Pt s
19 -11.311264 1 Pt dxx 22 -11.329013 1 Pt dyy
24 -11.329096 1 Pt dzz 2 -6.323380 1 Pt s
5 2.874443 1 Pt s 1 2.400420 1 Pt s
25 -1.107193 1 Pt dxx 28 -1.061847 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.246687D+01
MO Center= 1.7D+00, -1.1D-14, 2.2D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.550963 2 F s 56 4.891601 2 F s
64 -3.352022 2 F dxx 67 -3.339216 2 F dyy
69 -3.339513 2 F dzz 73 -2.633315 2 F dyy
75 -2.633163 2 F dzz 70 -2.602605 2 F dxx
48 -2.102335 2 F s 60 -1.765079 2 F s
Vector 70 Occ=0.000000D+00 E= 4.954888D+01
MO Center= -1.6D-01, -6.0D-13, 4.9D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321809 1 Pt py 8 -3.258592 1 Pt py
38 -2.733450 1 Pt fxxy 43 -2.746719 1 Pt fyyy
45 -2.746724 1 Pt fyzz 14 2.442044 1 Pt py
12 -0.172951 1 Pt pz 17 -0.136856 1 Pt py
9 0.130403 1 Pt pz 39 0.109388 1 Pt fxxz
Vector 71 Occ=0.000000D+00 E= 4.955149D+01
MO Center= -1.6D-01, 2.5D-14, -2.2D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321810 1 Pt pz 9 -3.258599 1 Pt pz
39 -2.733482 1 Pt fxxz 44 -2.746693 1 Pt fyyz
46 -2.746693 1 Pt fzzz 15 2.442014 1 Pt pz
11 0.172951 1 Pt py 18 -0.136850 1 Pt pz
8 -0.130403 1 Pt py 38 -0.109389 1 Pt fxxy
Vector 72 Occ=0.000000D+00 E= 5.054100D+01
MO Center= -1.5D-01, -1.2D-12, -1.7D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.195587 1 Pt px 7 -3.274731 1 Pt px
13 3.101868 1 Pt px 40 -3.017273 1 Pt fxyy
42 -3.017312 1 Pt fxzz 37 -2.999374 1 Pt fxxx
60 -0.815788 2 F s 5 0.452276 1 Pt s
31 0.354385 1 Pt dxx 61 0.326827 2 F px
Vector 73 Occ=0.000000D+00 E= 7.974862D+01
MO Center= -1.6D-01, 6.2D-13, 1.3D-12, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.959168 1 Pt s 2 -9.882430 1 Pt s
19 -9.560443 1 Pt dxx 22 -9.566315 1 Pt dyy
24 -9.566311 1 Pt dzz 3 -8.947253 1 Pt s
1 4.699210 1 Pt s 5 -0.461848 1 Pt s
6 -0.132905 1 Pt s 31 0.107819 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.377553D+01
MO Center= 1.7D+00, -4.7D-14, -5.6D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.111141 2 F s 48 -4.113820 2 F s
56 4.028354 2 F s 47 2.739245 2 F s
64 -2.007047 2 F dxx 67 -1.996431 2 F dyy
69 -1.996429 2 F dzz 73 -1.952419 2 F dyy
75 -1.952422 2 F dzz 70 -1.921592 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007837D+02
MO Center= -1.6D-01, 4.8D-16, 1.6D-17, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.479458 1 Pt s 2 -4.539426 1 Pt s
19 -3.861947 1 Pt dxx 22 -3.864035 1 Pt dyy
24 -3.864035 1 Pt dzz 3 -3.486933 1 Pt s
1 3.408578 1 Pt s 5 -0.283459 1 Pt s
28 0.074141 1 Pt dyy 30 0.074141 1 Pt dzz
Line search:
step= 1.00 grad=-8.2D-03 hess= 2.3D-03 energy= -218.674825 mode=downhill
new step= 1.77 predicted energy= -218.676207
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 -0.12527406 0.00000000 0.00000000
2 F 9.0000 1.67245234 0.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
F 18.998400
Effective nuclear repulsion energy (a.u.) 206.6401371469
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
9.9790653990 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6731923109 6.29D-01 3.09D-01 49.9
2 -218.6744960720 1.81D-01 8.37D-02 51.4
3 -218.6749539528 5.53D-03 2.11D-03 54.0
4 -218.6749745237 9.74D-04 5.07D-04 60.0
5 -218.6749761732 3.90D-04 1.10D-04 64.6
Total DFT energy = -218.674976173202
One electron energy = -434.342615680442
Coulomb energy = 189.698688607773
Exchange-Corr. energy = -21.717234595969
Nuclear repulsion energy = 47.686185495436
Numeric. integr. density = 25.999999165342
Total iterative time = 15.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.506901D+01
MO Center= 1.7D+00, 2.0D-14, 3.4D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548678 2 F s 48 0.468007 2 F s
Vector 2 Occ=1.000000D+00 E=-4.353552D+00
MO Center= -1.3D-01, 1.5D-11, -5.1D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001392 1 Pt s 2 -0.899667 1 Pt s
4 0.361913 1 Pt s 1 0.304763 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.635673D+00
MO Center= -1.2D-01, 2.0D-11, 5.4D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493092 1 Pt px 7 0.455798 1 Pt px
13 0.107083 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578271D+00
MO Center= -1.3D-01, -2.4D-12, -1.0D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492731 1 Pt py 8 0.455576 1 Pt py
14 0.109146 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.564727D+00
MO Center= -1.3D-01, 5.8D-12, 1.2D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.491890 1 Pt pz 9 0.454792 1 Pt pz
15 0.109436 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.488761D+00
MO Center= 1.6D+00, 4.6D-10, 3.9D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.605439 2 F s 56 0.410068 2 F s
48 -0.197083 2 F s 47 -0.128480 2 F s
3 -0.099907 1 Pt s 10 -0.067424 1 Pt px
25 0.060619 1 Pt dxx 4 0.059161 1 Pt s
19 0.057008 1 Pt dxx 5 -0.055192 1 Pt s
Vector 7 Occ=1.000000D+00 E=-8.190389D-01
MO Center= 1.2D+00, 2.7D-10, 3.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.375239 1 Pt dxx 53 -0.369108 2 F px
57 -0.277628 2 F px 25 0.254070 1 Pt dxx
49 -0.249141 2 F px 24 -0.216280 1 Pt dzz
22 -0.190871 1 Pt dyy 3 -0.179715 1 Pt s
52 -0.136160 2 F s 56 -0.126426 2 F s
Vector 8 Occ=1.000000D+00 E=-7.791298D-01
MO Center= 1.1D+00, -1.0D-09, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.679769 1 Pt dxy 54 0.369425 2 F py
26 0.345798 1 Pt dxy 58 0.307143 2 F py
50 0.252884 2 F py 32 0.066320 1 Pt dxy
71 -0.040191 2 F dxy 14 0.033023 1 Pt py
11 -0.032007 1 Pt py 38 0.027542 1 Pt fxxy
Vector 9 Occ=1.000000D+00 E=-7.543374D-01
MO Center= 1.1D+00, 2.8D-11, -9.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.663830 1 Pt dxz 55 0.366057 2 F pz
27 0.350632 1 Pt dxz 59 0.311111 2 F pz
51 0.251322 2 F pz 33 0.072390 1 Pt dxz
72 -0.040908 2 F dxz 15 0.038019 1 Pt pz
12 -0.035171 1 Pt pz 39 0.029246 1 Pt fxxz
Vector 10 Occ=1.000000D+00 E=-6.492631D-01
MO Center= -1.2D-01, -8.7D-09, -7.4D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.632240 1 Pt dzz 22 -0.569407 1 Pt dyy
30 0.338784 1 Pt dzz 28 -0.275242 1 Pt dyy
23 0.096166 1 Pt dyz 36 0.082297 1 Pt dzz
19 -0.074527 1 Pt dxx 34 -0.062716 1 Pt dyy
29 0.049140 1 Pt dyz 3 -0.048170 1 Pt s
Vector 11 Occ=1.000000D+00 E=-6.465282D-01
MO Center= 4.3D-01, 6.8D-10, -2.0D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.053680 1 Pt dxy 26 0.498583 1 Pt dxy
54 -0.296604 2 F py 58 -0.261229 2 F py
50 -0.203754 2 F py 32 0.114107 1 Pt dxy
14 -0.064921 1 Pt py 11 0.054116 1 Pt py
38 -0.047478 1 Pt fxxy 21 -0.042098 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.463616D-01
MO Center= -1.3D-01, 7.6D-09, 2.0D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.211851 1 Pt dyz 29 0.620710 1 Pt dyz
35 0.148103 1 Pt dyz 22 0.048492 1 Pt dyy
24 -0.048491 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.180752D-01
MO Center= 4.2D-01, 2.9D-10, -9.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.043462 1 Pt dxz 27 0.511261 1 Pt dxz
55 -0.291674 2 F pz 59 -0.264392 2 F pz
51 -0.201131 2 F pz 33 0.128506 1 Pt dxz
15 -0.068451 1 Pt pz 12 0.056007 1 Pt pz
39 -0.044111 1 Pt fxxz 63 -0.042983 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.105327D-01
MO Center= 2.0D-01, 2.1D-10, 1.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.567048 1 Pt dxx 3 0.371887 1 Pt s
22 -0.339049 1 Pt dyy 28 -0.266050 1 Pt dyy
53 0.206967 2 F px 2 -0.198835 1 Pt s
57 0.196576 2 F px 30 -0.181358 1 Pt dzz
24 -0.174793 1 Pt dzz 25 0.167522 1 Pt dxx
Vector 15 Occ=0.000000D+00 E=-4.109652D-01
MO Center= -5.7D-01, -2.0D-09, -2.5D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.688341 1 Pt s 3 -0.477414 1 Pt s
60 -0.335919 2 F s 2 0.279533 1 Pt s
31 0.255286 1 Pt dxx 6 0.229841 1 Pt s
19 0.225368 1 Pt dxx 25 0.203807 1 Pt dxx
57 0.198615 2 F px 53 0.182594 2 F px
Vector 16 Occ=0.000000D+00 E=-2.167097D-01
MO Center= -2.5D-01, -2.0D-10, -2.1D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.910329 1 Pt pz 15 0.478383 1 Pt pz
12 -0.337206 1 Pt pz 21 0.112482 1 Pt dxz
9 -0.110992 1 Pt pz 39 -0.095793 1 Pt fxxz
55 -0.089767 2 F pz 33 -0.077123 1 Pt dxz
59 -0.072194 2 F pz 44 -0.071236 1 Pt fyyz
Vector 17 Occ=0.000000D+00 E=-2.166212D-01
MO Center= -2.5D-01, -2.4D-09, -3.7D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.905437 1 Pt py 14 0.478791 1 Pt py
11 -0.337803 1 Pt py 8 -0.111341 1 Pt py
20 0.109869 1 Pt dxy 38 -0.088797 1 Pt fxxy
32 -0.088239 1 Pt dxy 54 -0.087695 2 F py
43 -0.070328 1 Pt fyyy 45 -0.068525 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.482374D-01
MO Center= 1.5D-01, 5.0D-09, 4.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.226535 1 Pt px 6 0.708200 1 Pt s
60 -0.463094 2 F s 13 0.230407 1 Pt px
5 0.223190 1 Pt s 19 0.220307 1 Pt dxx
56 -0.200645 2 F s 52 -0.179067 2 F s
10 -0.174053 1 Pt px 4 -0.148964 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.087309D-02
MO Center= -8.2D-01, -2.5D-10, -2.6D-10, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.208932 1 Pt s 4 -2.012478 1 Pt s
31 -1.592715 1 Pt dxx 5 1.474310 1 Pt s
34 -1.393429 1 Pt dyy 36 -1.390476 1 Pt dzz
25 -1.071158 1 Pt dxx 28 -1.046044 1 Pt dyy
30 -1.047281 1 Pt dzz 3 0.687783 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.144530D-02
MO Center= 1.4D+00, 3.9D-09, 1.4D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.195554 1 Pt s 61 1.325294 2 F px
60 -1.228803 2 F s 31 1.040588 1 Pt dxx
16 0.941935 1 Pt px 4 -0.650832 1 Pt s
25 -0.581375 1 Pt dxx 36 -0.553353 1 Pt dzz
34 -0.412126 1 Pt dyy 56 -0.375956 2 F s
Vector 21 Occ=0.000000D+00 E= 4.268750D-02
MO Center= 5.8D-01, -3.1D-09, 4.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.322534 1 Pt dxy 62 0.720430 2 F py
26 -0.389706 1 Pt dxy 58 -0.366951 2 F py
20 -0.353899 1 Pt dxy 17 -0.227268 1 Pt py
54 -0.102517 2 F py 50 -0.096287 2 F py
33 -0.052840 1 Pt dxz 63 -0.028784 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.597063D-02
MO Center= 5.8D-01, 2.0D-08, 9.1D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.323869 1 Pt dxz 63 0.726189 2 F pz
27 -0.405500 1 Pt dxz 59 -0.376158 2 F pz
21 -0.354587 1 Pt dxz 18 -0.228819 1 Pt pz
55 -0.101754 2 F pz 51 -0.096779 2 F pz
32 0.052893 1 Pt dxy 62 0.029014 2 F py
Vector 23 Occ=0.000000D+00 E= 4.617483D-02
MO Center= -1.1D-01, -5.4D-09, -9.4D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.014260 1 Pt dyy 36 -0.981300 1 Pt dzz
30 0.298961 1 Pt dzz 28 -0.277819 1 Pt dyy
22 -0.246970 1 Pt dyy 24 0.228948 1 Pt dzz
35 -0.159509 1 Pt dyz 5 -0.147551 1 Pt s
60 0.115990 2 F s 61 -0.115938 2 F px
Vector 24 Occ=0.000000D+00 E= 4.639690D-02
MO Center= -1.2D-01, -1.7D-08, -3.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001137 1 Pt dyz 29 -0.579836 1 Pt dyz
23 -0.477601 1 Pt dyz 34 0.079976 1 Pt dyy
36 -0.079979 1 Pt dzz
Vector 25 Occ=0.000000D+00 E= 9.556355D-02
MO Center= 1.8D-01, 4.0D-09, 4.3D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.388015 2 F s 16 -2.411887 1 Pt px
56 -2.193052 2 F s 61 -1.586791 2 F px
31 -1.118566 1 Pt dxx 6 -0.954276 1 Pt s
4 -0.737033 1 Pt s 34 -0.523941 1 Pt dyy
36 -0.505976 1 Pt dzz 30 -0.309332 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.370197D-01
MO Center= 8.3D-01, -1.2D-09, -1.2D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.361516 1 Pt s 60 2.317162 2 F s
31 -2.233138 1 Pt dxx 16 -1.632013 1 Pt px
4 -1.040538 1 Pt s 61 0.771502 2 F px
28 -0.610672 1 Pt dyy 30 -0.603625 1 Pt dzz
6 -0.545477 1 Pt s 57 -0.339491 2 F px
Vector 27 Occ=0.000000D+00 E= 1.504352D-01
MO Center= 9.4D-01, -1.0D-09, -3.4D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.500376 1 Pt dxy 62 -1.888343 2 F py
17 1.103207 1 Pt py 26 -0.428016 1 Pt dxy
20 -0.283944 1 Pt dxy 14 -0.269614 1 Pt py
58 0.257976 2 F py 11 0.127885 1 Pt py
33 -0.099904 1 Pt dxz 45 0.075520 1 Pt fyzz
Vector 28 Occ=0.000000D+00 E= 1.527961D-01
MO Center= 9.3D-01, -1.8D-10, -1.5D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.510872 1 Pt dxz 63 -1.892143 2 F pz
18 1.099066 1 Pt pz 27 -0.444649 1 Pt dxz
21 -0.286057 1 Pt dxz 15 -0.268931 1 Pt pz
59 0.264893 2 F pz 12 0.127832 1 Pt pz
32 0.100323 1 Pt dxy 62 -0.075601 2 F py
Vector 29 Occ=0.000000D+00 E= 1.982126D-01
MO Center= -2.9D-01, 5.4D-10, 6.9D-10, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.009224 1 Pt s 4 -7.775617 1 Pt s
6 6.713645 1 Pt s 34 -4.306119 1 Pt dyy
36 -4.300301 1 Pt dzz 31 -4.083380 1 Pt dxx
28 -3.595290 1 Pt dyy 30 -3.597713 1 Pt dzz
25 -3.574437 1 Pt dxx 3 0.848610 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.364671D-01
MO Center= -6.1D-02, -3.9D-10, 9.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.659122 1 Pt py 11 -1.128818 1 Pt py
17 -0.653931 1 Pt py 43 -0.551970 1 Pt fyyy
45 -0.547964 1 Pt fyzz 38 -0.533213 1 Pt fxxy
32 0.428089 1 Pt dxy 62 -0.287489 2 F py
8 -0.186599 1 Pt py 15 -0.106226 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.366089D-01
MO Center= -6.5D-02, 3.1D-11, -4.1D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.666946 1 Pt pz 12 -1.131584 1 Pt pz
18 -0.657053 1 Pt pz 39 -0.553639 1 Pt fxxz
44 -0.555326 1 Pt fyyz 46 -0.549394 1 Pt fzzz
33 0.422592 1 Pt dxz 63 -0.281383 2 F pz
9 -0.186562 1 Pt pz 14 0.106539 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.536389D-01
MO Center= 2.3D-02, 3.2D-10, 2.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.748194 2 F s 13 -3.756496 1 Pt px
31 -2.161493 1 Pt dxx 61 -1.743800 2 F px
16 -1.594848 1 Pt px 10 1.430684 1 Pt px
4 -0.873433 1 Pt s 37 0.774528 1 Pt fxxx
56 -0.751279 2 F s 42 0.560863 1 Pt fxzz
Vector 33 Occ=0.000000D+00 E= 8.151008D-01
MO Center= -8.0D-03, -2.2D-09, -2.2D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.124030 1 Pt s 4 -19.430572 1 Pt s
25 -10.288849 1 Pt dxx 28 -10.008967 1 Pt dyy
30 -9.996781 1 Pt dzz 31 -5.836152 1 Pt dxx
34 -5.778301 1 Pt dyy 36 -5.784646 1 Pt dzz
6 5.493936 1 Pt s 3 3.966267 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.902644D-01
MO Center= 6.6D-01, -4.2D-09, 7.3D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.483196 1 Pt fxxy 26 0.970554 1 Pt dxy
58 0.893835 2 F py 20 -0.783069 1 Pt dxy
54 -0.491084 2 F py 62 -0.481218 2 F py
32 -0.435012 1 Pt dxy 14 -0.335595 1 Pt py
71 -0.329901 2 F dxy 45 -0.286102 1 Pt fyzz
Vector 35 Occ=0.000000D+00 E= 9.039896D-01
MO Center= 6.7D-01, -1.5D-10, -4.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.471614 1 Pt fxxz 27 0.955006 1 Pt dxz
59 0.892096 2 F pz 21 -0.782148 1 Pt dxz
55 -0.495321 2 F pz 63 -0.480214 2 F pz
33 -0.421324 1 Pt dxz 72 -0.330945 2 F dxz
15 -0.299275 1 Pt pz 46 -0.278428 1 Pt fzzz
Vector 36 Occ=0.000000D+00 E= 1.022075D+00
MO Center= 5.7D-01, 2.3D-09, 3.7D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.732600 1 Pt s 4 -3.841706 1 Pt s
30 -2.409308 1 Pt dzz 28 -2.242226 1 Pt dyy
56 2.146771 2 F s 31 -1.752102 1 Pt dxx
6 1.420211 1 Pt s 60 -1.199473 2 F s
57 1.059945 2 F px 13 1.043737 1 Pt px
Vector 37 Occ=0.000000D+00 E= 1.031611D+00
MO Center= 9.1D-01, -5.3D-09, -1.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.213936 2 F s 5 5.001479 1 Pt s
60 -3.841954 2 F s 4 -2.213651 1 Pt s
25 -2.095643 1 Pt dxx 52 -1.834598 2 F s
6 1.765335 1 Pt s 16 1.186082 1 Pt px
30 -1.079869 1 Pt dzz 28 -1.051874 1 Pt dyy
Vector 38 Occ=0.000000D+00 E= 1.049909D+00
MO Center= -1.5D-01, 5.5D-11, 6.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.505432 1 Pt dyy 30 -1.354557 1 Pt dzz
22 -0.960334 1 Pt dyy 24 0.917956 1 Pt dzz
36 0.729913 1 Pt dzz 34 -0.655521 1 Pt dyy
5 -0.234187 1 Pt s 29 -0.227604 1 Pt dyz
40 -0.216171 1 Pt fxyy 56 -0.190947 2 F s
Vector 39 Occ=0.000000D+00 E= 1.051055D+00
MO Center= -1.5D-01, -3.1D-10, 1.7D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.865878 1 Pt dyz 23 -1.883096 1 Pt dyz
35 -1.387952 1 Pt dyz 41 -0.370046 1 Pt fxyz
28 0.113998 1 Pt dyy 30 -0.114069 1 Pt dzz
22 -0.074919 1 Pt dyy 24 0.074938 1 Pt dzz
34 -0.055243 1 Pt dyy 36 0.055209 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.062671D+00
MO Center= -5.7D-02, -5.1D-09, 3.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.890058 1 Pt fxyy 42 -1.898419 1 Pt fxzz
5 -0.430646 1 Pt s 41 -0.304796 1 Pt fxyz
28 0.290512 1 Pt dyy 4 0.253548 1 Pt s
13 -0.142409 1 Pt px 36 0.127658 1 Pt dzz
22 -0.116150 1 Pt dyy 31 0.115718 1 Pt dxx
Vector 41 Occ=0.000000D+00 E= 1.063739D+00
MO Center= -5.9D-02, -1.4D-09, -9.6D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.797467 1 Pt fxyz 29 0.264910 1 Pt dyz
74 0.211803 2 F dyz 23 -0.161830 1 Pt dyz
40 0.152746 1 Pt fxyy 42 -0.152750 1 Pt fxzz
35 -0.144316 1 Pt dyz
Vector 42 Occ=0.000000D+00 E= 1.068026D+00
MO Center= -3.4D-01, 2.1D-08, -2.7D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.434333 1 Pt dxy 32 -1.612982 1 Pt dxy
20 -1.508734 1 Pt dxy 38 -1.478694 1 Pt fxxy
45 0.662735 1 Pt fyzz 62 0.378121 2 F py
17 -0.225034 1 Pt py 43 0.205124 1 Pt fyyy
71 0.119660 2 F dxy 27 -0.097238 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.082213D+00
MO Center= -3.2D-01, 2.9D-09, 5.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.320916 1 Pt dxz 33 -1.528760 1 Pt dxz
21 -1.450712 1 Pt dxz 39 -1.385479 1 Pt fxxz
46 0.579079 1 Pt fzzz 44 -0.460379 1 Pt fyyz
63 0.350321 2 F pz 18 -0.206312 1 Pt pz
72 0.114275 2 F dxz 45 0.106644 1 Pt fyzz
Vector 44 Occ=0.000000D+00 E= 1.095763D+00
MO Center= -1.3D-01, -1.7D-09, 1.5D-09, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.284643 1 Pt fyzz 43 -0.820343 1 Pt fyyy
26 -0.369694 1 Pt dxy 44 0.282643 1 Pt fyyz
32 0.246855 1 Pt dxy 20 0.222961 1 Pt dxy
38 0.223706 1 Pt fxxy 46 -0.091840 1 Pt fzzz
62 -0.084450 2 F py 17 0.042686 1 Pt py
Vector 45 Occ=0.000000D+00 E= 1.096804D+00
MO Center= -1.5D-01, -6.1D-10, 6.5D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.327460 1 Pt fyyz 27 0.823621 1 Pt dxz
46 -0.633574 1 Pt fzzz 33 -0.545136 1 Pt dxz
21 -0.507206 1 Pt dxz 39 -0.501036 1 Pt fxxz
45 -0.263593 1 Pt fyzz 63 0.156353 2 F pz
43 0.093565 1 Pt fyyy 18 -0.084082 1 Pt pz
Vector 46 Occ=0.000000D+00 E= 1.199565D+00
MO Center= 1.4D+00, -2.8D-09, 1.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.534754 2 F py 26 -1.382769 1 Pt dxy
62 -1.140141 2 F py 38 -1.064633 1 Pt fxxy
32 0.961527 1 Pt dxy 20 0.727573 1 Pt dxy
54 -0.626009 2 F py 71 0.450433 2 F dxy
17 0.351169 1 Pt py 43 0.255621 1 Pt fyyy
Vector 47 Occ=0.000000D+00 E= 1.202601D+00
MO Center= 1.4D+00, -3.4D-09, -6.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.012810 1 Pt s 4 -3.233963 1 Pt s
56 -2.231863 2 F s 57 2.086639 2 F px
25 -1.446827 1 Pt dxx 34 -1.377323 1 Pt dyy
36 -1.361289 1 Pt dzz 6 1.312902 1 Pt s
13 1.212770 1 Pt px 30 -1.193017 1 Pt dzz
Vector 48 Occ=0.000000D+00 E= 1.212193D+00
MO Center= 1.4D+00, -1.8D-10, -5.4D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.531933 2 F pz 27 -1.378806 1 Pt dxz
63 -1.133184 2 F pz 39 -1.056344 1 Pt fxxz
33 0.954757 1 Pt dxz 21 0.731332 1 Pt dxz
55 -0.628878 2 F pz 72 0.452261 2 F dxz
18 0.350625 1 Pt pz 44 0.298088 1 Pt fyyz
Vector 49 Occ=0.000000D+00 E= 1.386302D+00
MO Center= 4.4D-01, -3.0D-09, -3.1D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.585578 1 Pt s 4 -4.683444 1 Pt s
56 -3.728911 2 F s 60 3.420380 2 F s
28 -3.269523 1 Pt dyy 30 -3.247496 1 Pt dzz
31 -2.497292 1 Pt dxx 36 -1.226533 1 Pt dzz
34 -1.215042 1 Pt dyy 16 -1.039622 1 Pt px
Vector 50 Occ=0.000000D+00 E= 1.756323D+00
MO Center= 1.6D+00, -7.6D-11, -9.5D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.710903 2 F dyz 41 -0.604605 1 Pt fxyz
29 -0.126573 1 Pt dyz 23 0.091189 1 Pt dyz
35 -0.069032 1 Pt dyz 73 0.066702 2 F dyy
75 -0.066759 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.756330D+00
MO Center= 1.6D+00, -6.8D-11, -1.0D-10, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.869377 2 F dyy 75 -0.841445 2 F dzz
40 -0.326153 1 Pt fxyy 42 0.277220 1 Pt fxzz
74 -0.133455 2 F dyz 28 -0.095443 1 Pt dyy
5 0.080495 1 Pt s 56 -0.078008 2 F s
22 0.050600 1 Pt dyy 41 0.047064 1 Pt fxyz
Vector 52 Occ=0.000000D+00 E= 2.003971D+00
MO Center= 7.2D-01, 7.8D-10, -4.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.435624 1 Pt py 38 -2.405378 1 Pt fxxy
43 -1.410006 1 Pt fyyy 45 -1.414242 1 Pt fyzz
71 -1.272751 2 F dxy 26 -0.776165 1 Pt dxy
11 -0.403255 1 Pt py 20 0.350269 1 Pt dxy
8 0.320606 1 Pt py 32 0.220896 1 Pt dxy
Vector 53 Occ=0.000000D+00 E= 2.017113D+00
MO Center= 6.3D-01, 3.8D-11, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.632111 1 Pt pz 39 -2.487790 1 Pt fxxz
44 -1.530981 1 Pt fyyz 46 -1.533392 1 Pt fzzz
72 -1.203437 2 F dxz 27 -0.732367 1 Pt dxz
12 -0.444239 1 Pt pz 9 0.340011 1 Pt pz
21 0.332051 1 Pt dxz 18 -0.217239 1 Pt pz
Vector 54 Occ=0.000000D+00 E= 2.097133D+00
MO Center= 4.9D-01, 2.4D-09, -7.6D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.628716 1 Pt py 43 -2.292605 1 Pt fyyy
45 -2.287195 1 Pt fyzz 38 -1.281638 1 Pt fxxy
71 1.158604 2 F dxy 11 -0.766338 1 Pt py
26 0.698069 1 Pt dxy 8 0.356392 1 Pt py
20 -0.319777 1 Pt dxy 58 -0.295193 2 F py
Vector 55 Occ=0.000000D+00 E= 2.101532D+00
MO Center= 5.8D-01, 1.1D-10, 2.5D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.486469 1 Pt pz 44 -2.213055 1 Pt fyyz
46 -2.204569 1 Pt fzzz 72 1.230481 2 F dxz
39 -1.155440 1 Pt fxxz 12 -0.741205 1 Pt pz
27 0.740757 1 Pt dxz 9 0.338801 1 Pt pz
21 -0.339367 1 Pt dxz 59 -0.304582 2 F pz
Vector 56 Occ=0.000000D+00 E= 2.312636D+00
MO Center= -1.8D-01, 1.1D-11, 5.5D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.968343 1 Pt px 5 5.298996 1 Pt s
42 -3.825599 1 Pt fxzz 40 -3.805130 1 Pt fxyy
37 -2.810584 1 Pt fxxx 60 -2.047350 2 F s
10 -1.723683 1 Pt px 28 -1.478269 1 Pt dyy
30 -1.476630 1 Pt dzz 4 -1.023749 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.458535D+00
MO Center= 1.5D-02, -1.4D-10, -1.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.074105 1 Pt s 25 -6.476227 1 Pt dxx
28 -6.117514 1 Pt dyy 30 -6.115996 1 Pt dzz
3 -4.308463 1 Pt s 31 -2.415809 1 Pt dxx
34 -2.322878 1 Pt dyy 36 -2.323653 1 Pt dzz
6 1.747934 1 Pt s 13 -1.440072 1 Pt px
Vector 58 Occ=0.000000D+00 E= 2.807364D+00
MO Center= 1.2D+00, -4.9D-10, -4.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.345614 2 F s 25 -2.388701 1 Pt dxx
57 -2.024083 2 F px 13 -1.822658 1 Pt px
5 1.300245 1 Pt s 60 -1.226542 2 F s
52 -1.057898 2 F s 75 -0.996636 2 F dzz
73 -0.986307 2 F dyy 40 0.969509 1 Pt fxyy
Vector 59 Occ=0.000000D+00 E= 3.742923D+00
MO Center= 1.7D+00, 1.2D-10, 1.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.598031 2 F s 60 -2.806557 2 F s
73 -2.195283 2 F dyy 75 -2.196919 2 F dzz
70 -2.037494 2 F dxx 16 0.672760 1 Pt px
6 0.569553 1 Pt s 61 0.556596 2 F px
48 -0.416909 2 F s 57 -0.394502 2 F px
Vector 60 Occ=0.000000D+00 E= 6.037547D+00
MO Center= 1.7D+00, -6.0D-11, 3.1D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.523159 2 F py 50 -1.259546 2 F py
58 -0.927426 2 F py 62 0.442240 2 F py
26 0.182170 1 Pt dxy 32 -0.138751 1 Pt dxy
17 -0.121902 1 Pt py 14 0.098355 1 Pt py
38 0.075627 1 Pt fxxy 55 -0.060855 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.060708D+00
MO Center= 1.7D+00, -6.3D-12, -9.0D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.522168 2 F pz 51 -1.259889 2 F pz
59 -0.925412 2 F pz 63 0.441048 2 F pz
27 0.181603 1 Pt dxz 33 -0.138310 1 Pt dxz
18 -0.121545 1 Pt pz 15 0.097894 1 Pt pz
39 0.075450 1 Pt fxxz 54 0.060816 2 F py
Vector 62 Occ=0.000000D+00 E= 6.146209D+00
MO Center= 1.7D+00, 1.4D-11, 4.4D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.464002 1 Pt s 53 -1.587588 2 F px
49 1.267321 2 F px 57 1.111412 2 F px
4 -0.869214 1 Pt s 28 -0.712520 1 Pt dyy
30 -0.712807 1 Pt dzz 25 -0.688805 1 Pt dxx
56 -0.659822 2 F s 6 0.523539 1 Pt s
Vector 63 Occ=0.000000D+00 E= 8.776712D+00
MO Center= 1.7D+00, -8.1D-12, -1.5D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.986514 2 F dyy 69 -0.955956 2 F dzz
73 -0.464773 2 F dyy 75 0.443103 2 F dzz
68 -0.155466 2 F dyz 74 0.072662 2 F dyz
40 0.051801 1 Pt fxyy 42 -0.028918 1 Pt fxzz
64 -0.025938 2 F dxx 13 -0.025613 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.777035D+00
MO Center= 1.7D+00, -8.1D-12, -1.5D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.943016 2 F dyz 74 -0.908119 2 F dyz
41 0.080751 1 Pt fxyz 67 0.077755 2 F dyy
69 -0.077755 2 F dzz 73 -0.036341 2 F dyy
75 0.036341 2 F dzz 35 0.035610 1 Pt dyz
Vector 65 Occ=0.000000D+00 E= 8.872335D+00
MO Center= 1.7D+00, -5.0D-12, 1.3D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.962578 2 F dxy 71 -1.007552 2 F dxy
26 -0.235544 1 Pt dxy 14 -0.197994 1 Pt py
38 -0.161653 1 Pt fxxy 43 0.117924 1 Pt fyyy
45 0.117799 1 Pt fyzz 66 -0.078412 2 F dxz
20 0.076445 1 Pt dxy 58 0.069936 2 F py
Vector 66 Occ=0.000000D+00 E= 8.894891D+00
MO Center= 1.7D+00, 3.7D-12, -4.4D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.962598 2 F dxz 72 -1.006335 2 F dxz
27 -0.235141 1 Pt dxz 15 -0.197220 1 Pt pz
39 -0.161820 1 Pt fxxz 44 0.117570 1 Pt fyyz
46 0.117426 1 Pt fzzz 65 0.078412 2 F dxy
21 0.076345 1 Pt dxz 59 0.069781 2 F pz
Vector 67 Occ=0.000000D+00 E= 9.323180D+00
MO Center= 1.7D+00, -4.5D-12, 8.8D-13, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.336579 2 F s 64 -1.163814 2 F dxx
13 -1.029892 1 Pt px 25 -0.943561 1 Pt dxx
57 -0.800517 2 F px 4 0.694103 1 Pt s
70 0.639364 2 F dxx 75 -0.632522 2 F dzz
5 0.615253 1 Pt s 69 0.611700 2 F dzz
Vector 68 Occ=0.000000D+00 E= 1.303730D+01
MO Center= -1.2D-01, 8.9D-12, 8.7D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.306739 1 Pt s 3 -13.837781 1 Pt s
19 -11.310586 1 Pt dxx 22 -11.325796 1 Pt dyy
24 -11.326244 1 Pt dzz 2 -6.323233 1 Pt s
5 2.833456 1 Pt s 1 2.400399 1 Pt s
25 -1.071519 1 Pt dxx 28 -1.052130 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.246149D+01
MO Center= 1.7D+00, -1.4D-10, -1.4D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.553326 2 F s 56 4.919500 2 F s
64 -3.351785 2 F dxx 67 -3.342042 2 F dyy
69 -3.342784 2 F dzz 73 -2.637912 2 F dyy
75 -2.637552 2 F dzz 70 -2.614384 2 F dxx
48 -2.103310 2 F s 60 -1.774643 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953911D+01
MO Center= -1.3D-01, -8.9D-12, 3.5D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321503 1 Pt py 8 -3.258581 1 Pt py
43 -2.747383 1 Pt fyyy 45 -2.747376 1 Pt fyzz
38 -2.733168 1 Pt fxxy 14 2.443463 1 Pt py
12 -0.172716 1 Pt pz 17 -0.133769 1 Pt py
9 0.130234 1 Pt pz 44 0.109804 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.954627D+01
MO Center= -1.3D-01, -4.0D-13, -9.9D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321491 1 Pt pz 9 -3.258620 1 Pt pz
44 -2.747302 1 Pt fyyz 46 -2.747304 1 Pt fzzz
39 -2.733019 1 Pt fxxz 15 2.443355 1 Pt pz
11 0.172715 1 Pt py 18 -0.133765 1 Pt pz
8 -0.130236 1 Pt py 43 -0.109800 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.063535D+01
MO Center= -1.2D-01, -4.6D-13, -2.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.187528 1 Pt px 7 -3.276114 1 Pt px
13 3.159374 1 Pt px 37 -3.029285 1 Pt fxxx
40 -3.034635 1 Pt fxyy 42 -3.034589 1 Pt fxzz
60 -0.872497 2 F s 5 0.610870 1 Pt s
31 0.350508 1 Pt dxx 61 0.332758 2 F px
Vector 73 Occ=0.000000D+00 E= 7.973695D+01
MO Center= -1.2D-01, -4.2D-12, -3.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.937138 1 Pt s 2 -9.878122 1 Pt s
19 -9.555157 1 Pt dxx 22 -9.560386 1 Pt dyy
24 -9.560386 1 Pt dzz 3 -8.939929 1 Pt s
1 4.697253 1 Pt s 5 -0.459120 1 Pt s
6 -0.135296 1 Pt s 52 -0.123646 2 F s
Vector 74 Occ=0.000000D+00 E= 8.384180D+01
MO Center= 1.7D+00, -2.4D-12, -2.4D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.124810 2 F s 48 -4.118861 2 F s
56 4.057446 2 F s 47 2.739819 2 F s
64 -2.011970 2 F dxx 67 -2.003401 2 F dyy
69 -2.003387 2 F dzz 73 -1.959676 2 F dyy
75 -1.959661 2 F dzz 70 -1.933557 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007764D+02
MO Center= -1.3D-01, -7.6D-15, -7.8D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.477700 1 Pt s 2 -4.539375 1 Pt s
19 -3.861843 1 Pt dxx 22 -3.863841 1 Pt dyy
24 -3.863841 1 Pt dzz 3 -3.486459 1 Pt s
1 3.408555 1 Pt s 5 -0.281413 1 Pt s
28 0.073565 1 Pt dyy 30 0.073565 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.505588D+01
MO Center= 1.7D+00, 1.8D-13, 5.5D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548903 2 F s 48 0.468177 2 F s
Vector 2 Occ=1.000000D+00 E=-4.308152D+00
MO Center= -1.3D-01, 6.8D-12, -4.9D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006851 1 Pt s 2 -0.905256 1 Pt s
4 0.365701 1 Pt s 1 0.306621 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.553223D+00
MO Center= -1.2D-01, 3.8D-12, 1.1D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.490820 1 Pt px 7 0.455184 1 Pt px
13 0.112134 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.528826D+00
MO Center= -1.3D-01, 8.0D-12, 1.7D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494790 1 Pt pz 9 0.457530 1 Pt pz
15 0.110737 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528623D+00
MO Center= -1.3D-01, 2.6D-11, -1.0D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493930 1 Pt py 8 0.457419 1 Pt py
14 0.112448 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.456100D+00
MO Center= 1.6D+00, 4.5D-10, 5.0D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.595871 2 F s 56 0.417042 2 F s
48 -0.195280 2 F s 47 -0.127403 2 F s
3 -0.100534 1 Pt s 10 -0.072011 1 Pt px
25 0.062841 1 Pt dxx 4 0.059386 1 Pt s
5 -0.059345 1 Pt s 19 0.055993 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.760576D-01
MO Center= 1.3D+00, -4.8D-11, -5.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.383883 2 F px 19 -0.304065 1 Pt dxx
57 0.304674 2 F px 49 0.258935 2 F px
25 -0.243502 1 Pt dxx 3 0.211923 1 Pt s
22 0.205979 1 Pt dyy 52 0.139141 2 F s
24 0.137579 1 Pt dzz 4 -0.124159 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.393820D-01
MO Center= 1.1D+00, 2.1D-11, -8.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.621520 1 Pt dxz 55 0.373875 2 F pz
27 0.329754 1 Pt dxz 59 0.324922 2 F pz
51 0.257227 2 F pz 33 0.071380 1 Pt dxz
72 -0.042623 2 F dxz 12 -0.035334 1 Pt pz
15 0.035336 1 Pt pz 39 0.034314 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-7.020334D-01
MO Center= 1.2D+00, -1.1D-09, -1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.525420 1 Pt dxy 54 0.384584 2 F py
58 0.348832 2 F py 26 0.298985 1 Pt dxy
50 0.263435 2 F py 32 0.072151 1 Pt dxy
14 0.061313 1 Pt py 11 -0.051572 1 Pt py
71 -0.049094 2 F dxy 38 0.046462 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.086453D-01
MO Center= -1.3D-01, -9.0D-10, 1.1D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.215296 1 Pt dyz 29 0.607676 1 Pt dyz
35 0.164545 1 Pt dyz 22 0.048642 1 Pt dyy
24 -0.048640 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.069447D-01
MO Center= -9.4D-02, 1.0D-09, -6.1D-10, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650375 1 Pt dyy 24 -0.520802 1 Pt dzz
28 0.351553 1 Pt dyy 30 -0.234929 1 Pt dzz
19 -0.140160 1 Pt dxx 34 0.100460 1 Pt dyy
3 -0.097993 1 Pt s 23 -0.093751 1 Pt dyz
53 -0.064742 2 F px 57 -0.063937 2 F px
Vector 12 Occ=1.000000D+00 E=-5.971163D-01
MO Center= 3.5D-01, 1.0D-09, 2.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.064736 1 Pt dxz 27 0.523734 1 Pt dxz
55 -0.276634 2 F pz 59 -0.253728 2 F pz
51 -0.190755 2 F pz 33 0.142233 1 Pt dxz
15 -0.065138 1 Pt pz 12 0.053528 1 Pt pz
63 -0.047884 2 F pz 20 0.042540 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.712151D-01
MO Center= 2.3D-01, 1.1D-11, -8.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.079888 1 Pt dxy 26 0.558295 1 Pt dxy
54 -0.244602 2 F py 58 -0.235473 2 F py
32 0.193716 1 Pt dxy 50 -0.168058 2 F py
62 -0.062318 2 F py 14 -0.059412 1 Pt py
11 0.052089 1 Pt py 21 -0.043145 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.608843D-01
MO Center= 1.5D-02, -7.3D-10, -2.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.515778 1 Pt dxx 24 -0.393903 1 Pt dzz
3 0.380172 1 Pt s 5 -0.277740 1 Pt s
30 -0.274805 1 Pt dzz 2 -0.220589 1 Pt s
25 0.188311 1 Pt dxx 57 0.131500 2 F px
53 0.125167 2 F px 28 -0.121124 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.772235D-01
MO Center= -5.9D-01, -1.3D-09, -2.2D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.684836 1 Pt s 3 -0.387618 1 Pt s
60 -0.358701 2 F s 19 0.302564 1 Pt dxx
31 0.286627 1 Pt dxx 6 0.266171 1 Pt s
2 0.234912 1 Pt s 57 0.218459 2 F px
25 0.215515 1 Pt dxx 53 0.194921 2 F px
Vector 16 Occ=0.000000D+00 E=-1.989112D-01
MO Center= -2.3D-01, -3.4D-09, 5.4D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.934007 1 Pt py 14 0.408366 1 Pt py
11 -0.304384 1 Pt py 20 0.123921 1 Pt dxy
8 -0.103763 1 Pt py 54 -0.098996 2 F py
58 -0.084213 2 F py 38 -0.079409 1 Pt fxxy
62 -0.073408 2 F py 50 -0.065181 2 F py
Vector 17 Occ=0.000000D+00 E=-1.972698D-01
MO Center= -2.6D-01, -2.6D-10, -3.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.928212 1 Pt pz 15 0.397324 1 Pt pz
12 -0.300326 1 Pt pz 21 0.119414 1 Pt dxz
33 -0.103895 1 Pt dxz 9 -0.103340 1 Pt pz
55 -0.090333 2 F pz 59 -0.071062 2 F pz
39 -0.060904 1 Pt fxxz 46 -0.060256 1 Pt fzzz
Vector 18 Occ=0.000000D+00 E=-1.365111D-01
MO Center= 3.0D-01, 7.4D-09, 6.5D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.298013 1 Pt px 6 0.850591 1 Pt s
60 -0.587744 2 F s 5 0.317863 1 Pt s
19 0.233297 1 Pt dxx 4 -0.202995 1 Pt s
13 0.202075 1 Pt px 56 -0.195880 2 F s
52 -0.185602 2 F s 10 -0.152803 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.198790D-02
MO Center= -8.8D-01, -7.3D-10, -1.2D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.325268 1 Pt s 4 -2.137786 1 Pt s
31 -1.692423 1 Pt dxx 5 1.672266 1 Pt s
34 -1.485410 1 Pt dyy 36 -1.489773 1 Pt dzz
25 -1.139669 1 Pt dxx 28 -1.112032 1 Pt dyy
30 -1.110929 1 Pt dzz 3 0.706439 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.251657D-02
MO Center= 1.5D+00, 2.3D-09, 7.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.221216 1 Pt s 61 1.324310 2 F px
60 -1.013059 2 F s 31 0.956837 1 Pt dxx
16 0.775806 1 Pt px 4 -0.662950 1 Pt s
25 -0.603645 1 Pt dxx 34 -0.600753 1 Pt dyy
56 -0.405607 2 F s 57 -0.319155 2 F px
Vector 21 Occ=0.000000D+00 E= 5.130322D-02
MO Center= 6.6D-01, 4.9D-10, -9.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.257597 1 Pt dxz 63 0.777456 2 F pz
27 -0.403545 1 Pt dxz 59 -0.385635 2 F pz
21 -0.344014 1 Pt dxz 18 -0.243687 1 Pt pz
55 -0.104367 2 F pz 51 -0.098968 2 F pz
15 -0.054169 1 Pt pz 32 0.050245 1 Pt dxy
Vector 22 Occ=0.000000D+00 E= 5.530062D-02
MO Center= 7.0D-01, -4.8D-09, -6.8D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.209304 1 Pt dxy 62 0.818105 2 F py
26 -0.416911 1 Pt dxy 58 -0.397785 2 F py
20 -0.349790 1 Pt dxy 17 -0.268786 1 Pt py
54 -0.105801 2 F py 50 -0.100036 2 F py
14 -0.062417 1 Pt py 33 -0.048315 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.827448D-02
MO Center= -1.2D-01, -6.6D-10, 5.0D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006431 1 Pt dyz 29 -0.596440 1 Pt dyz
23 -0.476292 1 Pt dyz 34 0.080257 1 Pt dyy
36 -0.080254 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.987750D-02
MO Center= -8.4D-02, 3.9D-10, -1.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.026983 1 Pt dzz 34 0.956920 1 Pt dyy
28 -0.318059 1 Pt dyy 5 0.300630 1 Pt s
30 0.276328 1 Pt dzz 24 0.257950 1 Pt dzz
61 0.221323 2 F px 22 -0.215933 1 Pt dyy
35 -0.158708 1 Pt dyz 31 0.143210 1 Pt dxx
Vector 25 Occ=0.000000D+00 E= 1.051631D-01
MO Center= 2.5D-01, 2.3D-09, 2.2D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.538967 2 F s 16 -2.470205 1 Pt px
56 -2.203911 2 F s 61 -1.620164 2 F px
6 -1.160348 1 Pt s 31 -1.105759 1 Pt dxx
4 -0.556567 1 Pt s 36 -0.394490 1 Pt dzz
34 -0.385880 1 Pt dyy 5 -0.355480 1 Pt s
Vector 26 Occ=0.000000D+00 E= 1.455965D-01
MO Center= 7.1D-01, -1.4D-09, -1.0D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.388832 1 Pt s 31 -2.294065 1 Pt dxx
60 2.255799 2 F s 16 -1.610610 1 Pt px
4 -1.067587 1 Pt s 61 0.745695 2 F px
30 -0.638475 1 Pt dzz 28 -0.622496 1 Pt dyy
6 -0.480110 1 Pt s 57 -0.319496 2 F px
Vector 27 Occ=0.000000D+00 E= 1.577012D-01
MO Center= 8.9D-01, -7.7D-11, 5.0D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.556140 1 Pt dxz 63 -1.880740 2 F pz
18 1.085327 1 Pt pz 27 -0.465370 1 Pt dxz
21 -0.295146 1 Pt dxz 59 0.259564 2 F pz
15 -0.216017 1 Pt pz 12 0.104146 1 Pt pz
32 0.102130 1 Pt dxy 62 -0.075144 2 F py
Vector 28 Occ=0.000000D+00 E= 1.621145D-01
MO Center= 8.5D-01, 7.0D-10, 1.6D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.589624 1 Pt dxy 62 -1.868593 2 F py
17 1.069577 1 Pt py 26 -0.498680 1 Pt dxy
20 -0.314088 1 Pt dxy 58 0.261284 2 F py
14 -0.216717 1 Pt py 11 0.104787 1 Pt py
33 -0.103468 1 Pt dxz 63 0.074659 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.106266D-01
MO Center= -3.1D-01, 3.6D-10, 6.8D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.384870 1 Pt s 4 -7.989063 1 Pt s
6 6.655173 1 Pt s 34 -4.345181 1 Pt dyy
36 -4.357291 1 Pt dzz 31 -4.106223 1 Pt dxx
25 -3.671281 1 Pt dxx 28 -3.682366 1 Pt dyy
30 -3.677786 1 Pt dzz 3 0.886596 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.603719D-01
MO Center= -9.3D-02, -6.1D-11, -1.2D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.697123 1 Pt py 11 -1.142912 1 Pt py
17 -0.661563 1 Pt py 45 -0.572899 1 Pt fyzz
43 -0.563735 1 Pt fyyy 38 -0.551474 1 Pt fxxy
32 0.386030 1 Pt dxy 62 -0.230372 2 F py
8 -0.186728 1 Pt py 15 -0.107767 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.640744D-01
MO Center= -8.4D-02, 1.1D-11, -1.3D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697255 1 Pt pz 12 -1.143403 1 Pt pz
18 -0.650048 1 Pt pz 46 -0.578052 1 Pt fzzz
44 -0.563138 1 Pt fyyz 39 -0.517738 1 Pt fxxz
33 0.395848 1 Pt dxz 63 -0.244366 2 F pz
9 -0.186938 1 Pt pz 14 0.107772 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.746335D-01
MO Center= 3.3D-03, 3.7D-10, 2.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.671553 2 F s 13 -3.802991 1 Pt px
31 -2.182764 1 Pt dxx 61 -1.704375 2 F px
16 -1.564120 1 Pt px 10 1.449587 1 Pt px
4 -0.979388 1 Pt s 37 0.784149 1 Pt fxxx
56 -0.729099 2 F s 40 0.601856 1 Pt fxyy
Vector 33 Occ=0.000000D+00 E= 8.281772D-01
MO Center= -1.0D-02, -1.9D-09, -1.9D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.163991 1 Pt s 4 -19.382641 1 Pt s
25 -10.282758 1 Pt dxx 28 -10.023023 1 Pt dyy
30 -10.039006 1 Pt dzz 31 -5.822269 1 Pt dxx
34 -5.755804 1 Pt dyy 36 -5.747038 1 Pt dzz
6 5.450850 1 Pt s 3 3.941414 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.223000D-01
MO Center= 6.9D-01, -1.2D-10, -2.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.385353 1 Pt fxxz 27 1.037928 1 Pt dxz
59 0.931439 2 F pz 21 -0.840520 1 Pt dxz
55 -0.514818 2 F pz 33 -0.483745 1 Pt dxz
63 -0.482104 2 F pz 15 -0.373044 1 Pt pz
72 -0.323130 2 F dxz 44 -0.267977 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 9.308878D-01
MO Center= 7.1D-01, -1.5D-09, 2.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.342512 1 Pt fxxy 26 1.043122 1 Pt dxy
58 0.930863 2 F py 20 -0.861314 1 Pt dxy
54 -0.524981 2 F py 32 -0.488532 1 Pt dxy
62 -0.477800 2 F py 71 -0.327385 2 F dxy
14 -0.318948 1 Pt py 43 -0.243525 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.038423D+00
MO Center= 1.6D+00, -4.0D-09, -1.3D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.930983 1 Pt s 56 5.156609 2 F s
4 -4.116549 1 Pt s 60 -3.544357 2 F s
28 -2.386044 1 Pt dyy 30 -2.216390 1 Pt dzz
6 2.190594 1 Pt s 52 -1.838859 2 F s
25 -1.641778 1 Pt dxx 36 -1.222776 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.071299D+00
MO Center= -3.3D-02, 2.2D-09, -5.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.477450 2 F s 60 -1.956798 2 F s
28 1.416610 1 Pt dyy 13 -1.150057 1 Pt px
31 1.137786 1 Pt dxx 25 -1.109228 1 Pt dxx
4 1.050991 1 Pt s 5 -1.025508 1 Pt s
57 -0.957820 2 F px 37 0.879250 1 Pt fxxx
Vector 38 Occ=0.000000D+00 E= 1.074190D+00
MO Center= -1.1D-01, 5.3D-10, -1.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.876111 1 Pt dyz 23 -1.886942 1 Pt dyz
35 -1.385812 1 Pt dyz 28 0.115087 1 Pt dyy
30 -0.115343 1 Pt dzz 41 0.083038 1 Pt fxyz
22 -0.075538 1 Pt dyy 24 0.075640 1 Pt dzz
74 0.066567 2 F dyz 34 -0.055521 1 Pt dyy
Vector 39 Occ=0.000000D+00 E= 1.077435D+00
MO Center= -9.1D-02, -2.9D-09, 1.8D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.735048 1 Pt dzz 24 -1.018285 1 Pt dzz
56 0.871033 2 F s 28 -0.836363 1 Pt dyy
5 -0.778141 1 Pt s 60 -0.690348 2 F s
4 0.673054 1 Pt s 22 0.670636 1 Pt dyy
34 0.664068 1 Pt dyy 13 -0.601780 1 Pt px
Vector 40 Occ=0.000000D+00 E= 1.105900D+00
MO Center= -9.6D-02, -2.1D-08, -1.7D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.810046 1 Pt fxyz 74 0.218710 2 F dyz
40 0.152255 1 Pt fxyy 42 -0.152252 1 Pt fxzz
29 -0.079055 1 Pt dyz 23 0.062555 1 Pt dyz
Vector 41 Occ=0.000000D+00 E= 1.107230D+00
MO Center= -3.3D-01, 2.1D-08, 3.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.395526 1 Pt dxz 33 -1.576318 1 Pt dxz
21 -1.486190 1 Pt dxz 39 -1.491430 1 Pt fxxz
44 0.823038 1 Pt fyyz 63 0.419173 2 F pz
18 -0.237347 1 Pt pz 46 0.135187 1 Pt fzzz
72 0.126933 2 F dxz 15 0.110874 1 Pt pz
Vector 42 Occ=0.000000D+00 E= 1.109228D+00
MO Center= -9.6D-02, 1.4D-10, 1.2D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.915917 1 Pt fxzz 40 1.892000 1 Pt fxyy
41 -0.304335 1 Pt fxyz 73 0.122027 2 F dyy
75 -0.097553 2 F dzz 13 0.089321 1 Pt px
5 0.088366 1 Pt s 28 -0.080856 1 Pt dyy
56 -0.077405 2 F s 4 -0.054269 1 Pt s
Vector 43 Occ=0.000000D+00 E= 1.123723D+00
MO Center= -3.1D-01, 8.2D-09, -2.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.219480 1 Pt dxy 32 -1.452591 1 Pt dxy
20 -1.387386 1 Pt dxy 38 -1.369858 1 Pt fxxy
45 -0.685690 1 Pt fyzz 43 0.636507 1 Pt fyyy
62 0.386881 2 F py 17 -0.212035 1 Pt py
44 -0.131628 1 Pt fyyz 71 0.124812 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.138472D+00
MO Center= -1.3D-01, 2.2D-11, -3.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.243974 1 Pt fyyz 46 -0.815835 1 Pt fzzz
27 -0.566955 1 Pt dxz 33 0.374436 1 Pt dxz
21 0.342054 1 Pt dxz 39 0.332551 1 Pt fxxz
45 -0.278745 1 Pt fyzz 63 -0.148295 2 F pz
59 0.094330 2 F pz 43 0.090176 1 Pt fyyy
Vector 45 Occ=0.000000D+00 E= 1.139618D+00
MO Center= -1.6D-01, 4.9D-09, 7.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.264342 1 Pt fyzz 26 1.055122 1 Pt dxy
32 -0.691621 1 Pt dxy 20 -0.650594 1 Pt dxy
38 -0.630294 1 Pt fxxy 43 -0.580705 1 Pt fyyy
44 0.252080 1 Pt fyyz 62 0.227203 2 F py
17 -0.114243 1 Pt py 58 -0.094844 2 F py
Vector 46 Occ=0.000000D+00 E= 1.219954D+00
MO Center= 1.3D+00, -6.3D-10, -7.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.412324 1 Pt s 4 -3.380316 1 Pt s
56 -2.265616 2 F s 57 2.039227 2 F px
25 -1.612032 1 Pt dxx 36 -1.444514 1 Pt dzz
34 -1.420577 1 Pt dyy 6 1.351465 1 Pt s
28 -1.308985 1 Pt dyy 30 -1.257889 1 Pt dzz
Vector 47 Occ=0.000000D+00 E= 1.222928D+00
MO Center= 1.4D+00, -2.6D-10, -6.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.503538 2 F pz 27 -1.309880 1 Pt dxz
39 -1.158035 1 Pt fxxz 63 -1.103696 2 F pz
33 0.904845 1 Pt dxz 21 0.696045 1 Pt dxz
55 -0.618347 2 F pz 72 0.475052 2 F dxz
18 0.333648 1 Pt pz 46 0.280085 1 Pt fzzz
Vector 48 Occ=0.000000D+00 E= 1.228838D+00
MO Center= 1.4D+00, -5.5D-09, 1.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.498610 2 F py 26 -1.290714 1 Pt dxy
38 -1.151107 1 Pt fxxy 62 -1.096672 2 F py
32 0.891883 1 Pt dxy 20 0.696767 1 Pt dxy
54 -0.620824 2 F py 71 0.483314 2 F dxy
45 0.341177 1 Pt fyzz 17 0.333610 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.415151D+00
MO Center= 4.2D-01, -2.8D-09, -2.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.294334 1 Pt s 4 -4.504544 1 Pt s
56 -3.501008 2 F s 60 3.296446 2 F s
30 -3.192403 1 Pt dzz 28 -3.150282 1 Pt dyy
31 -2.430974 1 Pt dxx 34 -1.173562 1 Pt dyy
36 -1.154759 1 Pt dzz 16 -1.007236 1 Pt px
Vector 50 Occ=0.000000D+00 E= 1.773639D+00
MO Center= 1.6D+00, -1.8D-11, -3.2D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.710242 2 F dyz 41 -0.633364 1 Pt fxyz
29 -0.130257 1 Pt dyz 23 0.093115 1 Pt dyz
73 0.068412 2 F dyy 75 -0.068413 2 F dzz
35 -0.067627 1 Pt dyz 40 -0.025336 1 Pt fxyy
42 0.025336 1 Pt fxzz
Vector 51 Occ=0.000000D+00 E= 1.774093D+00
MO Center= 1.6D+00, -1.8D-11, -3.3D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.857456 2 F dyy 75 -0.852641 2 F dzz
42 0.323824 1 Pt fxzz 40 -0.312044 1 Pt fxyy
74 -0.136813 2 F dyz 30 0.074019 1 Pt dzz
28 -0.056559 1 Pt dyy 41 0.050871 1 Pt fxyz
24 -0.048073 1 Pt dzz 22 0.045298 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 2.031938D+00
MO Center= 7.4D-01, 2.7D-11, 9.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.395765 1 Pt fxxz 15 2.365934 1 Pt pz
44 -1.367391 1 Pt fyyz 46 -1.366390 1 Pt fzzz
72 -1.290186 2 F dxz 27 -0.790042 1 Pt dxz
12 -0.387505 1 Pt pz 21 0.359752 1 Pt dxz
9 0.313967 1 Pt pz 33 0.223213 1 Pt dxz
Vector 53 Occ=0.000000D+00 E= 2.036646D+00
MO Center= 6.9D-01, 9.8D-10, -4.5D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.465614 1 Pt py 38 -2.458236 1 Pt fxxy
43 -1.424825 1 Pt fyyy 45 -1.420638 1 Pt fyzz
71 -1.252340 2 F dxy 26 -0.769358 1 Pt dxy
11 -0.408940 1 Pt py 20 0.352101 1 Pt dxy
8 0.323351 1 Pt py 32 0.217792 1 Pt dxy
Vector 54 Occ=0.000000D+00 E= 2.122255D+00
MO Center= 5.0D-01, 2.2D-09, -1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.593405 1 Pt py 43 -2.275775 1 Pt fyyy
45 -2.285565 1 Pt fyzz 38 -1.240312 1 Pt fxxy
71 1.169214 2 F dxy 11 -0.757568 1 Pt py
26 0.706984 1 Pt dxy 8 0.353531 1 Pt py
20 -0.322843 1 Pt dxy 58 -0.298662 2 F py
Vector 55 Occ=0.000000D+00 E= 2.128145D+00
MO Center= 4.6D-01, 9.6D-11, 2.4D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.654909 1 Pt pz 46 -2.321087 1 Pt fzzz
44 -2.306389 1 Pt fyyz 39 -1.298432 1 Pt fxxz
72 1.132095 2 F dxz 12 -0.767224 1 Pt pz
27 0.684608 1 Pt dxz 9 0.361815 1 Pt pz
21 -0.313226 1 Pt dxz 59 -0.293896 2 F pz
Vector 56 Occ=0.000000D+00 E= 2.344993D+00
MO Center= -1.8D-01, -8.0D-11, -4.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.950960 1 Pt px 5 5.104160 1 Pt s
40 -3.833385 1 Pt fxyy 42 -3.813766 1 Pt fxzz
37 -2.801890 1 Pt fxxx 60 -2.019820 2 F s
10 -1.715176 1 Pt px 28 -1.420553 1 Pt dyy
30 -1.421452 1 Pt dzz 4 -1.000221 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.486617D+00
MO Center= 7.6D-03, -4.0D-11, 3.2D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.944684 1 Pt s 25 -6.424744 1 Pt dxx
28 -6.080575 1 Pt dyy 30 -6.082204 1 Pt dzz
3 -4.331525 1 Pt s 31 -2.391080 1 Pt dxx
34 -2.299830 1 Pt dyy 36 -2.299250 1 Pt dzz
6 1.728261 1 Pt s 13 -1.381271 1 Pt px
Vector 58 Occ=0.000000D+00 E= 2.831744D+00
MO Center= 1.2D+00, -5.0D-10, -5.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.360587 2 F s 25 -2.375154 1 Pt dxx
57 -2.021790 2 F px 13 -1.806488 1 Pt px
5 1.260424 1 Pt s 60 -1.240036 2 F s
52 -1.057888 2 F s 73 -0.996517 2 F dyy
75 -0.994112 2 F dzz 40 0.972255 1 Pt fxyy
Vector 59 Occ=0.000000D+00 E= 3.759785D+00
MO Center= 1.7D+00, 1.2D-10, 1.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.578304 2 F s 60 -2.796067 2 F s
73 -2.191277 2 F dyy 75 -2.193185 2 F dzz
70 -2.036234 2 F dxx 16 0.670063 1 Pt px
6 0.566990 1 Pt s 61 0.554090 2 F px
48 -0.417535 2 F s 57 -0.391164 2 F px
Vector 60 Occ=0.000000D+00 E= 6.070317D+00
MO Center= 1.7D+00, -3.3D-12, -2.5D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.521543 2 F pz 51 -1.260150 2 F pz
59 -0.924522 2 F pz 63 0.440521 2 F pz
27 0.181592 1 Pt dxz 33 -0.138020 1 Pt dxz
18 -0.121411 1 Pt pz 15 0.098556 1 Pt pz
39 0.075088 1 Pt fxxz 54 0.060791 2 F py
Vector 61 Occ=0.000000D+00 E= 6.078437D+00
MO Center= 1.7D+00, -3.8D-11, -5.6D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.519284 2 F py 50 -1.261236 2 F py
58 -0.922632 2 F py 62 0.439639 2 F py
26 0.181387 1 Pt dxy 32 -0.137763 1 Pt dxy
17 -0.121183 1 Pt py 14 0.098386 1 Pt py
38 0.074951 1 Pt fxxy 55 -0.060701 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.167371D+00
MO Center= 1.7D+00, -7.6D-12, -1.8D-11, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.456668 1 Pt s 53 -1.585626 2 F px
49 1.268092 2 F px 57 1.108220 2 F px
4 -0.866532 1 Pt s 28 -0.710124 1 Pt dyy
30 -0.709879 1 Pt dzz 25 -0.687450 1 Pt dxx
56 -0.655600 2 F s 6 0.522219 1 Pt s
Vector 63 Occ=0.000000D+00 E= 8.811293D+00
MO Center= 1.7D+00, -2.5D-12, -2.2D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.943037 2 F dyz 74 -0.905611 2 F dyz
41 0.080754 1 Pt fxyz 67 0.077757 2 F dyy
69 -0.077757 2 F dzz 73 -0.036241 2 F dyy
75 0.036241 2 F dzz 35 0.035506 1 Pt dyz
Vector 64 Occ=0.000000D+00 E= 8.812316D+00
MO Center= 1.7D+00, -2.2D-12, -1.2D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.974251 2 F dzz 67 0.968756 2 F dyy
75 0.455746 2 F dzz 73 -0.449800 2 F dyy
68 -0.155512 2 F dyz 74 0.072477 2 F dyz
42 -0.043075 1 Pt fxzz 40 0.037695 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 8.912142D+00
MO Center= 1.7D+00, -8.1D-13, -3.9D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.962623 2 F dxz 72 -1.005093 2 F dxz
27 -0.235268 1 Pt dxz 15 -0.197709 1 Pt pz
39 -0.161777 1 Pt fxxz 44 0.117734 1 Pt fyyz
46 0.117898 1 Pt fzzz 65 0.078413 2 F dxy
21 0.076405 1 Pt dxz 59 0.069723 2 F pz
Vector 66 Occ=0.000000D+00 E= 8.917256D+00
MO Center= 1.7D+00, -5.4D-12, -3.2D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.962639 2 F dxy 71 -1.004055 2 F dxy
26 -0.235091 1 Pt dxy 14 -0.197237 1 Pt py
38 -0.161997 1 Pt fxxy 43 0.117547 1 Pt fyyy
45 0.117700 1 Pt fyzz 66 -0.078414 2 F dxz
20 0.076540 1 Pt dxy 58 0.069464 2 F py
Vector 67 Occ=0.000000D+00 E= 9.352335D+00
MO Center= 1.7D+00, -9.1D-12, -1.1D-11, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.336299 2 F s 64 -1.164358 2 F dxx
13 -1.028758 1 Pt px 25 -0.942463 1 Pt dxx
57 -0.799286 2 F px 4 0.691936 1 Pt s
70 0.637831 2 F dxx 73 -0.623973 2 F dyy
75 -0.619407 2 F dzz 5 0.614045 1 Pt s
Vector 68 Occ=0.000000D+00 E= 1.306311D+01
MO Center= -1.2D-01, 8.5D-12, 8.6D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.305621 1 Pt s 3 -13.838827 1 Pt s
19 -11.310559 1 Pt dxx 22 -11.325058 1 Pt dyy
24 -11.325193 1 Pt dzz 2 -6.321660 1 Pt s
5 2.833015 1 Pt s 1 2.399765 1 Pt s
25 -1.071044 1 Pt dxx 28 -1.051959 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.247921D+01
MO Center= 1.7D+00, -1.4D-10, -1.4D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.553161 2 F s 56 4.919542 2 F s
64 -3.351741 2 F dxx 67 -3.342318 2 F dyy
69 -3.342611 2 F dzz 73 -2.637723 2 F dyy
75 -2.637573 2 F dzz 70 -2.614437 2 F dxx
48 -2.103253 2 F s 60 -1.774853 2 F s
Vector 70 Occ=0.000000D+00 E= 4.955001D+01
MO Center= -1.3D-01, -9.2D-12, 3.7D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321595 1 Pt py 8 -3.258617 1 Pt py
43 -2.747138 1 Pt fyyy 45 -2.747141 1 Pt fyzz
38 -2.732821 1 Pt fxxy 14 2.443019 1 Pt py
12 -0.172846 1 Pt pz 17 -0.133734 1 Pt py
9 0.130331 1 Pt pz 44 0.109874 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.955351D+01
MO Center= -1.3D-01, -4.1D-13, -9.9D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321598 1 Pt pz 9 -3.258629 1 Pt pz
44 -2.747097 1 Pt fyyz 46 -2.747095 1 Pt fzzz
39 -2.732841 1 Pt fxxz 15 2.442967 1 Pt pz
11 0.172846 1 Pt py 18 -0.133726 1 Pt pz
8 -0.130332 1 Pt py 43 -0.109873 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.065524D+01
MO Center= -1.2D-01, -2.3D-13, -2.9D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.187651 1 Pt px 7 -3.276217 1 Pt px
13 3.158617 1 Pt px 37 -3.028841 1 Pt fxxx
40 -3.034176 1 Pt fxyy 42 -3.034214 1 Pt fxzz
60 -0.872140 2 F s 5 0.610376 1 Pt s
31 0.350405 1 Pt dxx 61 0.332636 2 F px
Vector 73 Occ=0.000000D+00 E= 7.974640D+01
MO Center= -1.2D-01, -4.2D-12, -3.9D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.940138 1 Pt s 2 -9.878642 1 Pt s
19 -9.556077 1 Pt dxx 22 -9.561306 1 Pt dyy
24 -9.561302 1 Pt dzz 3 -8.941013 1 Pt s
1 4.697452 1 Pt s 5 -0.458993 1 Pt s
6 -0.135266 1 Pt s 52 -0.123667 2 F s
Vector 74 Occ=0.000000D+00 E= 8.384987D+01
MO Center= 1.7D+00, -2.5D-12, -2.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.124758 2 F s 48 -4.118868 2 F s
56 4.057343 2 F s 47 2.739786 2 F s
64 -2.011930 2 F dxx 67 -2.003359 2 F dyy
69 -2.003358 2 F dzz 73 -1.959620 2 F dyy
75 -1.959623 2 F dzz 70 -1.933530 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007842D+02
MO Center= -1.3D-01, -7.3D-15, -7.2D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.477838 1 Pt s 2 -4.539391 1 Pt s
19 -3.861887 1 Pt dxx 22 -3.863883 1 Pt dyy
24 -3.863883 1 Pt dzz 3 -3.486515 1 Pt s
1 3.408560 1 Pt s 5 -0.281397 1 Pt s
28 0.073561 1 Pt dyy 30 0.073560 1 Pt dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.236734 0.000000 0.000000 0.018948 -0.000000 -0.000000
2 F 3.160477 0.000000 0.000000 -0.018948 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.35 |
----------------------------------------
| WALL | 0.03 | 0.40 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -218.67497617 -6.0D-03 0.01895 0.01895 0.08350 0.14462 76.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.79773 -0.01895
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6747017246 4.00D-01 1.92D-01 68.3
2 -218.6752178995 1.27D-01 5.95D-02 69.7
3 -218.6754222677 3.65D-03 1.47D-03 72.2
4 -218.6754307169 5.53D-04 2.62D-04 77.2
5 -218.6754312063 2.56D-04 6.49D-05 81.8
Total DFT energy = -218.675431206323
One electron energy = -432.272798263786
Coulomb energy = 188.702948028923
Exchange-Corr. energy = -21.704016395613
Nuclear repulsion energy = 46.598435424154
Numeric. integr. density = 26.000008432347
Total iterative time = 14.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.506275D+01
MO Center= 1.7D+00, 3.3D-14, -5.2D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548677 2 F s 48 0.468021 2 F s
Vector 2 Occ=1.000000D+00 E=-4.353486D+00
MO Center= -1.5D-01, 3.6D-13, -7.0D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001403 1 Pt s 2 -0.899588 1 Pt s
4 0.361739 1 Pt s 1 0.304735 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.633563D+00
MO Center= -1.4D-01, 8.2D-13, -4.5D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493729 1 Pt px 7 0.456194 1 Pt px
13 0.106756 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578199D+00
MO Center= -1.5D-01, -3.4D-12, -3.4D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492887 1 Pt py 8 0.455608 1 Pt py
14 0.108843 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.566381D+00
MO Center= -1.5D-01, -1.4D-12, 2.7D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492081 1 Pt pz 9 0.454823 1 Pt pz
15 0.108989 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.477109D+00
MO Center= 1.6D+00, 8.7D-12, 2.8D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606535 2 F s 56 0.414773 2 F s
48 -0.197623 2 F s 47 -0.128810 2 F s
3 -0.089695 1 Pt s 10 -0.061495 1 Pt px
25 0.058313 1 Pt dxx 4 0.054970 1 Pt s
5 -0.054628 1 Pt s 19 0.051443 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.081675D-01
MO Center= 1.1D+00, 8.2D-12, 6.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.382685 1 Pt dxx 53 -0.363821 2 F px
57 -0.278440 2 F px 25 0.260743 1 Pt dxx
49 -0.246167 2 F px 24 -0.221227 1 Pt dzz
22 -0.190388 1 Pt dyy 3 -0.174166 1 Pt s
52 -0.132162 2 F s 56 -0.113958 2 F s
Vector 8 Occ=1.000000D+00 E=-7.674355D-01
MO Center= 1.0D+00, 5.0D-11, 3.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.698036 1 Pt dxy 54 0.364879 2 F py
26 0.355108 1 Pt dxy 58 0.304545 2 F py
50 0.250222 2 F py 32 0.071463 1 Pt dxy
71 -0.037538 2 F dxy 14 0.032064 1 Pt py
11 -0.029002 1 Pt py 21 -0.027889 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.427256D-01
MO Center= 1.0D+00, 2.3D-11, 7.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.685295 1 Pt dxz 27 0.361719 1 Pt dxz
55 0.360512 2 F pz 59 0.307624 2 F pz
51 0.247979 2 F pz 33 0.078274 1 Pt dxz
72 -0.038215 2 F dxz 15 0.036883 1 Pt pz
12 -0.032000 1 Pt pz 20 0.027380 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.505359D-01
MO Center= -1.3D-01, -5.1D-09, -1.9D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.637278 1 Pt dzz 22 -0.559359 1 Pt dyy
30 0.343594 1 Pt dzz 28 -0.266900 1 Pt dyy
23 0.095743 1 Pt dyz 19 -0.091086 1 Pt dxx
36 0.083542 1 Pt dzz 34 -0.059915 1 Pt dyy
3 -0.058548 1 Pt s 29 0.048846 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.486832D-01
MO Center= 4.5D-01, 4.6D-09, -7.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.040113 1 Pt dxy 26 0.491224 1 Pt dxy
54 -0.301228 2 F py 58 -0.263489 2 F py
50 -0.207144 2 F py 32 0.110054 1 Pt dxy
14 -0.063804 1 Pt py 11 0.051756 1 Pt py
38 -0.045174 1 Pt fxxy 21 -0.041556 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.471278D-01
MO Center= -1.5D-01, 1.0D-10, 6.9D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212613 1 Pt dyz 29 0.620241 1 Pt dyz
35 0.147495 1 Pt dyz 22 0.048513 1 Pt dyy
24 -0.048510 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.207843D-01
MO Center= 4.5D-01, 1.3D-10, -3.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.028179 1 Pt dxz 27 0.502496 1 Pt dxz
55 -0.297375 2 F pz 59 -0.267657 2 F pz
51 -0.205291 2 F pz 33 0.123475 1 Pt dxz
15 -0.067625 1 Pt pz 12 0.053822 1 Pt pz
39 -0.042112 1 Pt fxxz 63 -0.041934 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.139914D-01
MO Center= 2.1D-01, 7.0D-11, 4.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569517 1 Pt dxx 22 -0.360770 1 Pt dyy
3 0.347792 1 Pt s 28 -0.270564 1 Pt dyy
53 0.214583 2 F px 57 0.202333 2 F px
2 -0.185907 1 Pt s 25 0.173496 1 Pt dxx
30 -0.166855 1 Pt dzz 24 -0.158527 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.158936D-01
MO Center= -5.6D-01, -1.3D-10, -2.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671089 1 Pt s 3 -0.499238 1 Pt s
60 -0.309186 2 F s 2 0.289980 1 Pt s
31 0.244192 1 Pt dxx 6 0.224014 1 Pt s
19 0.206371 1 Pt dxx 25 0.198462 1 Pt dxx
57 0.194160 2 F px 53 0.180501 2 F px
Vector 16 Occ=0.000000D+00 E=-2.176541D-01
MO Center= -2.7D-01, -4.5D-11, 5.9D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908376 1 Pt pz 15 0.480372 1 Pt pz
12 -0.338731 1 Pt pz 9 -0.111563 1 Pt pz
21 0.106692 1 Pt dxz 39 -0.093924 1 Pt fxxz
55 -0.086963 2 F pz 33 -0.077404 1 Pt dxz
44 -0.072233 1 Pt fyyz 46 -0.069373 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.171184D-01
MO Center= -2.7D-01, 3.8D-10, -1.6D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904307 1 Pt py 14 0.478996 1 Pt py
11 -0.338483 1 Pt py 8 -0.111726 1 Pt py
20 0.104255 1 Pt dxy 32 -0.087862 1 Pt dxy
38 -0.086401 1 Pt fxxy 54 -0.084873 2 F py
43 -0.070889 1 Pt fyyy 45 -0.068725 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.513609D-01
MO Center= 4.6D-02, -4.8D-10, -5.6D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.203666 1 Pt px 6 0.599298 1 Pt s
60 -0.419604 2 F s 13 0.235659 1 Pt px
19 0.211614 1 Pt dxx 56 -0.196804 2 F s
5 0.189079 1 Pt s 10 -0.184074 1 Pt px
52 -0.172906 2 F s 57 0.117530 2 F px
Vector 19 Occ=0.000000D+00 E=-9.142996D-02
MO Center= -7.5D-01, -7.8D-11, -9.1D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.228581 1 Pt s 4 -2.013168 1 Pt s
31 -1.571411 1 Pt dxx 5 1.505769 1 Pt s
34 -1.388904 1 Pt dyy 36 -1.384455 1 Pt dzz
25 -1.067421 1 Pt dxx 28 -1.046883 1 Pt dyy
30 -1.048585 1 Pt dzz 3 0.687395 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.036527D-02
MO Center= 1.4D+00, 3.6D-10, 1.0D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.948909 1 Pt s 61 1.338321 2 F px
60 -1.287264 2 F s 31 1.139961 1 Pt dxx
16 1.020015 1 Pt px 4 -0.529022 1 Pt s
25 -0.515673 1 Pt dxx 36 -0.505381 1 Pt dzz
56 -0.367140 2 F s 34 -0.360873 1 Pt dyy
Vector 21 Occ=0.000000D+00 E= 4.339695D-02
MO Center= 5.6D-01, 5.4D-10, 1.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.336973 1 Pt dxy 62 0.707031 2 F py
26 -0.396912 1 Pt dxy 58 -0.365134 2 F py
20 -0.359876 1 Pt dxy 17 -0.218004 1 Pt py
54 -0.104003 2 F py 50 -0.097324 2 F py
33 -0.053416 1 Pt dxz 63 -0.028248 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.597643D-02
MO Center= -1.3D-01, -2.6D-10, 9.4D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.005943 1 Pt dyy 36 -0.989380 1 Pt dzz
30 0.291325 1 Pt dzz 28 -0.284778 1 Pt dyy
22 -0.245914 1 Pt dyy 24 0.229304 1 Pt dzz
35 -0.159528 1 Pt dyz 60 0.129791 2 F s
5 -0.123097 1 Pt s 61 -0.122605 2 F px
Vector 23 Occ=0.000000D+00 E= 4.622448D-02
MO Center= -1.4D-01, 5.0D-09, -1.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001240 1 Pt dyz 29 -0.579394 1 Pt dyz
23 -0.477012 1 Pt dyz 34 0.080001 1 Pt dyy
36 -0.080002 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.662684D-02
MO Center= 5.6D-01, -5.3D-09, -9.0D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.341331 1 Pt dxz 63 0.710541 2 F pz
27 -0.413273 1 Pt dxz 59 -0.374367 2 F pz
21 -0.360942 1 Pt dxz 18 -0.218120 1 Pt pz
55 -0.103290 2 F pz 51 -0.097855 2 F pz
32 0.053590 1 Pt dxy 62 0.028388 2 F py
Vector 25 Occ=0.000000D+00 E= 9.514831D-02
MO Center= 1.3D-01, 4.2D-10, 5.4D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.308054 2 F s 16 -2.434236 1 Pt px
56 -2.168189 2 F s 61 -1.564669 2 F px
31 -1.224781 1 Pt dxx 4 -0.893989 1 Pt s
6 -0.850100 1 Pt s 34 -0.581716 1 Pt dyy
36 -0.560272 1 Pt dzz 5 0.382753 1 Pt s
Vector 26 Occ=0.000000D+00 E= 1.374784D-01
MO Center= 8.6D-01, 1.8D-10, 1.1D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.469900 1 Pt s 31 -2.213627 1 Pt dxx
60 2.158464 2 F s 16 -1.545573 1 Pt px
4 -1.088114 1 Pt s 61 0.770371 2 F px
28 -0.636021 1 Pt dyy 30 -0.628176 1 Pt dzz
6 -0.442412 1 Pt s 57 -0.358119 2 F px
Vector 27 Occ=0.000000D+00 E= 1.512103D-01
MO Center= 9.9D-01, -4.9D-10, -1.0D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.456283 1 Pt dxy 62 -1.851860 2 F py
17 1.038863 1 Pt py 26 -0.425692 1 Pt dxy
20 -0.283618 1 Pt dxy 58 0.265386 2 F py
14 -0.206893 1 Pt py 33 -0.098140 1 Pt dxz
11 0.097214 1 Pt py 63 0.073991 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.534529D-01
MO Center= 9.9D-01, -7.4D-11, -7.0D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.464714 1 Pt dxz 63 -1.856266 2 F pz
18 1.034785 1 Pt pz 27 -0.441219 1 Pt dxz
21 -0.285429 1 Pt dxz 59 0.272678 2 F pz
15 -0.205233 1 Pt pz 32 0.098477 1 Pt dxy
12 0.096780 1 Pt pz 62 -0.074167 2 F py
Vector 29 Occ=0.000000D+00 E= 1.971985D-01
MO Center= -2.7D-01, 2.7D-11, 8.2D-11, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.001457 1 Pt s 4 -7.747429 1 Pt s
6 6.747805 1 Pt s 34 -4.301600 1 Pt dyy
36 -4.294036 1 Pt dzz 31 -4.021455 1 Pt dxx
25 -3.581459 1 Pt dxx 28 -3.580363 1 Pt dyy
30 -3.583175 1 Pt dzz 3 0.846825 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.352316D-01
MO Center= -1.1D-01, 7.4D-12, 5.1D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.669636 1 Pt pz 12 -1.133369 1 Pt pz
18 -0.703566 1 Pt pz 44 -0.557956 1 Pt fyyz
39 -0.548877 1 Pt fxxz 46 -0.550940 1 Pt fzzz
33 0.316468 1 Pt dxz 63 -0.209053 2 F pz
9 -0.187077 1 Pt pz 14 0.106655 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.357736D-01
MO Center= -1.0D-01, 6.2D-11, 1.3D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.663003 1 Pt py 11 -1.131019 1 Pt py
17 -0.699814 1 Pt py 43 -0.554792 1 Pt fyyy
45 -0.549886 1 Pt fyzz 38 -0.528202 1 Pt fxxy
32 0.322689 1 Pt dxy 62 -0.215625 2 F py
8 -0.187107 1 Pt py 15 -0.106389 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.388093D-01
MO Center= 9.8D-03, -2.2D-11, -3.9D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.703941 2 F s 13 -3.653297 1 Pt px
31 -2.252183 1 Pt dxx 61 -1.772557 2 F px
16 -1.610276 1 Pt px 10 1.399994 1 Pt px
4 -1.062498 1 Pt s 56 -0.824025 2 F s
37 0.742606 1 Pt fxxx 28 -0.607777 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.161215D-01
MO Center= -5.0D-02, -1.6D-11, -2.5D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.202555 1 Pt s 4 -19.480823 1 Pt s
25 -10.293771 1 Pt dxx 28 -10.028647 1 Pt dyy
30 -10.015279 1 Pt dzz 31 -5.849039 1 Pt dxx
34 -5.804783 1 Pt dyy 36 -5.812015 1 Pt dzz
6 5.523645 1 Pt s 3 3.974082 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.880849D-01
MO Center= 6.5D-01, 4.4D-11, -4.2D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.462550 1 Pt fxxy 26 1.038772 1 Pt dxy
58 0.898369 2 F py 20 -0.809073 1 Pt dxy
54 -0.487536 2 F py 32 -0.480826 1 Pt dxy
62 -0.475055 2 F py 71 -0.326770 2 F dxy
14 -0.313285 1 Pt py 45 -0.295187 1 Pt fyzz
Vector 35 Occ=0.000000D+00 E= 9.012644D-01
MO Center= 6.6D-01, 5.8D-12, 9.8D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.453142 1 Pt fxxz 27 1.023192 1 Pt dxz
59 0.894819 2 F pz 21 -0.808051 1 Pt dxz
55 -0.491076 2 F pz 63 -0.472894 2 F pz
33 -0.467108 1 Pt dxz 72 -0.328042 2 F dxz
46 -0.287555 1 Pt fzzz 15 -0.275881 1 Pt pz
Vector 36 Occ=0.000000D+00 E= 1.021299D+00
MO Center= 3.0D-01, 5.7D-12, -2.7D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.889827 2 F s 5 3.170498 1 Pt s
60 -2.937492 2 F s 25 -1.923131 1 Pt dxx
52 -1.383728 2 F s 6 1.230109 1 Pt s
4 -1.190271 1 Pt s 16 1.009945 1 Pt px
37 0.956854 1 Pt fxxx 13 -0.931053 1 Pt px
Vector 37 Occ=0.000000D+00 E= 1.026081D+00
MO Center= 1.2D+00, -3.2D-11, 1.6D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.233787 1 Pt s 4 -4.477491 1 Pt s
56 3.845779 2 F s 30 -2.727133 1 Pt dzz
28 -2.507128 1 Pt dyy 60 -2.386068 2 F s
6 1.968986 1 Pt s 31 -1.649857 1 Pt dxx
52 -1.389669 2 F s 25 -1.219694 1 Pt dxx
Vector 38 Occ=0.000000D+00 E= 1.049554D+00
MO Center= -1.8D-01, 3.9D-11, -8.9D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.526311 1 Pt dyy 30 -1.314053 1 Pt dzz
22 -0.959664 1 Pt dyy 24 0.905824 1 Pt dzz
36 0.740055 1 Pt dzz 34 -0.634590 1 Pt dyy
5 -0.334003 1 Pt s 40 -0.313093 1 Pt fxyy
56 -0.272111 2 F s 42 0.261738 1 Pt fxzz
Vector 39 Occ=0.000000D+00 E= 1.050795D+00
MO Center= -1.9D-01, -1.9D-10, 4.2D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.850307 1 Pt dyz 23 -1.873035 1 Pt dyz
35 -1.379068 1 Pt dyz 41 -0.551745 1 Pt fxyz
28 0.113769 1 Pt dyy 30 -0.113815 1 Pt dzz
22 -0.074771 1 Pt dyy 24 0.074783 1 Pt dzz
34 -0.055067 1 Pt dyy 36 0.055045 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.065626D+00
MO Center= -6.9D-02, -4.8D-09, 1.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.889340 1 Pt fxyy 42 -1.890260 1 Pt fxzz
5 -0.416034 1 Pt s 28 0.346551 1 Pt dyy
41 -0.303757 1 Pt fxyz 4 0.238709 1 Pt s
36 0.162659 1 Pt dzz 22 -0.156403 1 Pt dyy
13 -0.116162 1 Pt px 24 0.103999 1 Pt dzz
Vector 41 Occ=0.000000D+00 E= 1.066871D+00
MO Center= -7.2D-02, -4.3D-10, 2.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.786557 1 Pt fxyz 29 0.407157 1 Pt dyz
23 -0.254558 1 Pt dyz 35 -0.210189 1 Pt dyz
74 0.187094 2 F dyz 40 0.152140 1 Pt fxyy
42 -0.152141 1 Pt fxzz
Vector 42 Occ=0.000000D+00 E= 1.069121D+00
MO Center= -3.6D-01, 5.2D-09, -3.3D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.408932 1 Pt dxy 32 -1.587434 1 Pt dxy
20 -1.493539 1 Pt dxy 38 -1.494974 1 Pt fxxy
45 0.723115 1 Pt fyzz 62 0.381339 2 F py
17 -0.219873 1 Pt py 43 0.194771 1 Pt fyyy
71 0.104452 2 F dxy 27 -0.096221 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.082336D+00
MO Center= -3.3D-01, 1.2D-09, -1.7D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.257643 1 Pt dxz 33 -1.478975 1 Pt dxz
21 -1.411859 1 Pt dxz 39 -1.373152 1 Pt fxxz
46 0.622583 1 Pt fzzz 44 -0.581264 1 Pt fyyz
63 0.345807 2 F pz 18 -0.197232 1 Pt pz
45 0.121576 1 Pt fyzz 72 0.097174 2 F dxz
Vector 44 Occ=0.000000D+00 E= 1.094782D+00
MO Center= -1.5D-01, -3.5D-10, 4.7D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.268497 1 Pt fyzz 43 -0.825140 1 Pt fyyy
26 -0.420968 1 Pt dxy 44 0.281810 1 Pt fyyz
32 0.279453 1 Pt dxy 38 0.261409 1 Pt fxxy
20 0.255138 1 Pt dxy 62 -0.094822 2 F py
46 -0.091160 1 Pt fzzz 17 0.047323 1 Pt py
Vector 45 Occ=0.000000D+00 E= 1.096118D+00
MO Center= -1.8D-01, -5.3D-10, 9.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.300148 1 Pt fyyz 27 0.945000 1 Pt dxz
33 -0.621969 1 Pt dxz 46 -0.597782 1 Pt fzzz
21 -0.583567 1 Pt dxz 39 -0.586275 1 Pt fxxz
45 -0.256985 1 Pt fyzz 63 0.179020 2 F pz
18 -0.094211 1 Pt pz 43 0.092430 1 Pt fyyy
Vector 46 Occ=0.000000D+00 E= 1.204814D+00
MO Center= 1.4D+00, 7.1D-11, 5.4D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.519748 2 F py 26 -1.341975 1 Pt dxy
62 -1.107638 2 F py 38 -1.087969 1 Pt fxxy
32 0.928924 1 Pt dxy 20 0.713557 1 Pt dxy
54 -0.630205 2 F py 71 0.436260 2 F dxy
17 0.332276 1 Pt py 43 0.264749 1 Pt fyyy
Vector 47 Occ=0.000000D+00 E= 1.207772D+00
MO Center= 1.3D+00, -7.3D-11, 1.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.070062 1 Pt s 4 -2.166454 1 Pt s
57 1.842789 2 F px 56 -1.266296 2 F s
25 -1.235565 1 Pt dxx 6 1.122721 1 Pt s
13 1.090225 1 Pt px 34 -1.073902 1 Pt dyy
36 -1.053270 1 Pt dzz 61 -0.870718 2 F px
Vector 48 Occ=0.000000D+00 E= 1.217458D+00
MO Center= 1.4D+00, -8.6D-12, -2.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.517921 2 F pz 27 -1.335958 1 Pt dxz
63 -1.101219 2 F pz 39 -1.077906 1 Pt fxxz
33 0.921301 1 Pt dxz 21 0.715549 1 Pt dxz
55 -0.633720 2 F pz 72 0.437651 2 F dxz
18 0.332127 1 Pt pz 44 0.310308 1 Pt fyyz
Vector 49 Occ=0.000000D+00 E= 1.367166D+00
MO Center= 5.7D-01, -2.0D-11, 1.6D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.849140 1 Pt s 4 -5.002156 1 Pt s
56 -4.130819 2 F s 60 3.582606 2 F s
28 -3.298390 1 Pt dyy 30 -3.274712 1 Pt dzz
31 -2.520721 1 Pt dxx 36 -1.327255 1 Pt dzz
34 -1.314899 1 Pt dyy 61 -1.218773 2 F px
Vector 50 Occ=0.000000D+00 E= 1.760604D+00
MO Center= 1.7D+00, -1.0D-11, -2.9D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.713125 2 F dyz 41 -0.523907 1 Pt fxyz
29 -0.097198 1 Pt dyz 35 -0.078180 1 Pt dyz
23 0.075967 1 Pt dyz 73 0.067953 2 F dyy
75 -0.067972 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.760618D+00
MO Center= 1.7D+00, -1.0D-11, -3.0D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.870516 2 F dyy 75 -0.842513 2 F dzz
40 -0.284215 1 Pt fxyy 42 0.238529 1 Pt fxzz
74 -0.135917 2 F dyz 5 0.082728 1 Pt s
28 -0.081387 1 Pt dyy 56 -0.076571 2 F s
34 -0.051239 1 Pt dyy 22 0.043085 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 1.977058D+00
MO Center= 9.1D-01, -5.5D-11, -1.2D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.168671 1 Pt fxxy 14 1.988960 1 Pt py
71 -1.396101 2 F dxy 43 -1.131455 1 Pt fyyy
45 -1.135906 1 Pt fyzz 26 -0.804731 1 Pt dxy
20 0.383711 1 Pt dxy 11 -0.313992 1 Pt py
8 0.272962 1 Pt py 32 0.200641 1 Pt dxy
Vector 53 Occ=0.000000D+00 E= 1.990837D+00
MO Center= 8.5D-01, -6.0D-12, -8.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.240989 1 Pt fxxz 15 2.130133 1 Pt pz
72 -1.356170 2 F dxz 44 -1.216404 1 Pt fyyz
46 -1.219393 1 Pt fzzz 27 -0.779861 1 Pt dxz
21 0.373575 1 Pt dxz 12 -0.342798 1 Pt pz
9 0.287332 1 Pt pz 33 0.195197 1 Pt dxz
Vector 54 Occ=0.000000D+00 E= 2.093203D+00
MO Center= 3.2D-01, 3.9D-11, 4.8D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.882168 1 Pt py 43 -2.433641 1 Pt fyyy
45 -2.427902 1 Pt fyzz 38 -1.624294 1 Pt fxxy
71 0.987462 2 F dxy 11 -0.802476 1 Pt py
26 0.561148 1 Pt dxy 8 0.394165 1 Pt py
17 -0.305809 1 Pt py 20 -0.271360 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.095768D+00
MO Center= 3.7D-01, 3.5D-12, 5.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.804889 1 Pt pz 44 -2.392248 1 Pt fyyz
46 -2.383027 1 Pt fzzz 39 -1.555766 1 Pt fxxz
72 1.041890 2 F dxz 12 -0.788866 1 Pt pz
27 0.591789 1 Pt dxz 9 0.384550 1 Pt pz
18 -0.299178 1 Pt pz 21 -0.286082 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.308230D+00
MO Center= -2.4D-01, 5.7D-11, 6.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.672617 1 Pt px 5 5.795340 1 Pt s
42 -3.696755 1 Pt fxzz 40 -3.677604 1 Pt fxyy
37 -2.821179 1 Pt fxxx 60 -2.013128 2 F s
28 -1.647410 1 Pt dyy 30 -1.645543 1 Pt dzz
10 -1.630446 1 Pt px 4 -1.026192 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.457433D+00
MO Center= 4.1D-02, -4.2D-11, -4.9D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.767855 1 Pt s 25 -6.147332 1 Pt dxx
28 -6.066408 1 Pt dyy 30 -6.064330 1 Pt dzz
3 -4.225633 1 Pt s 31 -2.484606 1 Pt dxx
34 -2.296865 1 Pt dyy 36 -2.297940 1 Pt dzz
6 1.725033 1 Pt s 4 -1.457334 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.765477D+00
MO Center= 1.2D+00, -1.2D-11, -6.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.023910 2 F s 5 2.940518 1 Pt s
25 -2.870944 1 Pt dxx 13 -2.067675 1 Pt px
57 -1.890750 2 F px 40 1.166576 1 Pt fxyy
42 1.168078 1 Pt fxzz 52 -1.002548 2 F s
60 -1.002490 2 F s 75 -0.945991 2 F dzz
Vector 59 Occ=0.000000D+00 E= 3.747127D+00
MO Center= 1.7D+00, 2.2D-12, 3.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.589629 2 F s 60 -2.821019 2 F s
73 -2.198229 2 F dyy 75 -2.199943 2 F dzz
70 -2.030349 2 F dxx 16 0.688616 1 Pt px
6 0.574746 1 Pt s 61 0.576568 2 F px
48 -0.417105 2 F s 57 -0.395493 2 F px
Vector 60 Occ=0.000000D+00 E= 6.044236D+00
MO Center= 1.7D+00, -6.5D-12, 1.1D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.522082 2 F py 50 -1.259418 2 F py
58 -0.921534 2 F py 62 0.435950 2 F py
26 0.177334 1 Pt dxy 32 -0.136610 1 Pt dxy
17 -0.117298 1 Pt py 14 0.096035 1 Pt py
38 0.079729 1 Pt fxxy 55 -0.060813 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.067622D+00
MO Center= 1.7D+00, -1.2D-12, -2.7D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.521089 2 F pz 51 -1.259762 2 F pz
59 -0.919518 2 F pz 63 0.434766 2 F pz
27 0.176773 1 Pt dxz 33 -0.136174 1 Pt dxz
18 -0.116948 1 Pt pz 15 0.095520 1 Pt pz
39 0.079608 1 Pt fxxz 54 0.060773 2 F py
Vector 62 Occ=0.000000D+00 E= 6.147340D+00
MO Center= 1.7D+00, 4.0D-12, 2.1D-11, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.461842 1 Pt s 53 -1.588861 2 F px
49 1.266785 2 F px 57 1.139367 2 F px
4 -0.985701 1 Pt s 28 -0.729707 1 Pt dyy
30 -0.729963 1 Pt dzz 56 -0.723662 2 F s
25 -0.641862 1 Pt dxx 34 -0.515194 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.783309D+00
MO Center= 1.7D+00, -1.3D-12, -4.8D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.987567 2 F dyy 69 -0.954653 2 F dzz
73 -0.464874 2 F dyy 75 0.442063 2 F dzz
68 -0.155443 2 F dyz 74 0.072586 2 F dyz
40 0.047016 1 Pt fxyy 64 -0.028116 2 F dxx
13 -0.026495 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.783661D+00
MO Center= 1.7D+00, -1.4D-12, -5.1D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942862 2 F dyz 74 -0.907223 2 F dyz
67 0.077747 2 F dyy 69 -0.077747 2 F dzz
41 0.069303 1 Pt fxyz 35 0.036287 1 Pt dyz
73 -0.036304 2 F dyy 75 0.036304 2 F dzz
Vector 65 Occ=0.000000D+00 E= 8.863498D+00
MO Center= 1.7D+00, -2.1D-13, 5.0D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960261 2 F dxy 71 -0.992367 2 F dxy
26 -0.213363 1 Pt dxy 14 -0.192237 1 Pt py
38 -0.136182 1 Pt fxxy 43 0.114631 1 Pt fyyy
45 0.114509 1 Pt fyzz 66 -0.078320 2 F dxz
20 0.075788 1 Pt dxy 11 0.064723 1 Pt py
Vector 66 Occ=0.000000D+00 E= 8.886277D+00
MO Center= 1.7D+00, 9.2D-13, -8.0D-14, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960280 2 F dxz 72 -0.991142 2 F dxz
27 -0.212998 1 Pt dxz 15 -0.191468 1 Pt pz
39 -0.136359 1 Pt fxxz 44 0.114274 1 Pt fyyz
46 0.114130 1 Pt fzzz 65 0.078320 2 F dxy
21 0.075693 1 Pt dxz 12 0.064494 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.293025D+00
MO Center= 1.7D+00, 8.2D-13, 3.5D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.199301 2 F s 64 -1.158585 2 F dxx
13 -0.982489 1 Pt px 25 -0.875819 1 Pt dxx
57 -0.723342 2 F px 70 0.619000 2 F dxx
69 0.612909 2 F dzz 75 -0.609396 2 F dzz
4 0.584730 1 Pt s 73 -0.586687 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.303580D+01
MO Center= -1.4D-01, 1.8D-13, 3.1D-14, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.301239 1 Pt s 3 -13.839465 1 Pt s
19 -11.310905 1 Pt dxx 22 -11.328120 1 Pt dyy
24 -11.328518 1 Pt dzz 2 -6.324390 1 Pt s
5 2.861762 1 Pt s 1 2.400829 1 Pt s
25 -1.096281 1 Pt dxx 28 -1.058836 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.245296D+01
MO Center= 1.7D+00, 1.2D-14, 5.1D-14, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.551989 2 F s 56 4.900747 2 F s
64 -3.351952 2 F dxx 67 -3.340014 2 F dyy
69 -3.340766 2 F dzz 73 -2.634950 2 F dyy
75 -2.634585 2 F dzz 70 -2.606379 2 F dxx
48 -2.102702 2 F s 60 -1.768003 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953822D+01
MO Center= -1.5D-01, 3.0D-13, -1.4D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321631 1 Pt py 8 -3.258560 1 Pt py
38 -2.733475 1 Pt fxxy 43 -2.747131 1 Pt fyyy
45 -2.747126 1 Pt fyzz 14 2.442830 1 Pt py
12 -0.172745 1 Pt pz 17 -0.135829 1 Pt py
9 0.130252 1 Pt pz 39 0.109263 1 Pt fxxz
Vector 71 Occ=0.000000D+00 E= 4.954465D+01
MO Center= -1.5D-01, -7.2D-16, 1.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321615 1 Pt pz 9 -3.258596 1 Pt pz
44 -2.747062 1 Pt fyyz 46 -2.747067 1 Pt fzzz
39 -2.733338 1 Pt fxxz 15 2.442743 1 Pt pz
11 0.172745 1 Pt py 18 -0.135826 1 Pt pz
8 -0.130254 1 Pt py 43 -0.109806 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.056275D+01
MO Center= -1.4D-01, -2.5D-13, -1.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.192881 1 Pt px 7 -3.275205 1 Pt px
13 3.122237 1 Pt px 37 -3.010171 1 Pt fxxx
40 -3.023488 1 Pt fxyy 42 -3.023441 1 Pt fxzz
60 -0.836795 2 F s 5 0.512432 1 Pt s
31 0.353066 1 Pt dxx 61 0.329201 2 F px
Vector 73 Occ=0.000000D+00 E= 7.973838D+01
MO Center= -1.5D-01, -1.1D-14, 9.9D-14, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.949111 1 Pt s 2 -9.880573 1 Pt s
19 -9.557928 1 Pt dxx 22 -9.563627 1 Pt dyy
24 -9.563625 1 Pt dzz 3 -8.943946 1 Pt s
1 4.698393 1 Pt s 5 -0.460338 1 Pt s
6 -0.133959 1 Pt s 31 0.106633 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.379170D+01
MO Center= 1.7D+00, 2.0D-15, 7.4D-15, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.115772 2 F s 48 -4.115495 2 F s
56 4.038223 2 F s 47 2.739454 2 F s
64 -2.008767 2 F dxx 67 -1.998793 2 F dyy
69 -1.998779 2 F dzz 73 -1.954903 2 F dyy
75 -1.954888 2 F dzz 70 -1.925411 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007760D+02
MO Center= -1.5D-01, 7.8D-17, -1.4D-16, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478636 1 Pt s 2 -4.539394 1 Pt s
19 -3.861867 1 Pt dxx 22 -3.863933 1 Pt dyy
24 -3.863932 1 Pt dzz 3 -3.486713 1 Pt s
1 3.408565 1 Pt s 5 -0.282548 1 Pt s
28 0.073895 1 Pt dyy 30 0.073894 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.504926D+01
MO Center= 1.7D+00, 1.5D-14, 4.6D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548908 2 F s 48 0.468196 2 F s
Vector 2 Occ=1.000000D+00 E=-4.307626D+00
MO Center= -1.5D-01, -3.0D-12, -6.4D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006899 1 Pt s 2 -0.905411 1 Pt s
4 0.366116 1 Pt s 1 0.306674 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.549988D+00
MO Center= -1.4D-01, 5.1D-12, 1.2D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491331 1 Pt px 7 0.455766 1 Pt px
13 0.112935 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529268D+00
MO Center= -1.5D-01, -1.4D-12, -1.3D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494772 1 Pt pz 9 0.457506 1 Pt pz
15 0.110723 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528572D+00
MO Center= -1.5D-01, -5.8D-12, -5.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493817 1 Pt py 8 0.457354 1 Pt py
14 0.112597 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.443329D+00
MO Center= 1.6D+00, 1.8D-11, 3.7D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596575 2 F s 56 0.422122 2 F s
48 -0.195764 2 F s 47 -0.127704 2 F s
3 -0.090258 1 Pt s 10 -0.065961 1 Pt px
25 0.060833 1 Pt dxx 5 -0.058988 1 Pt s
4 0.055098 1 Pt s 19 0.050563 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.631343D-01
MO Center= 1.3D+00, -3.1D-11, -1.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.380419 2 F px 57 0.308305 2 F px
19 -0.304036 1 Pt dxx 49 0.257345 2 F px
25 -0.248196 1 Pt dxx 3 0.207800 1 Pt s
22 0.208267 1 Pt dyy 52 0.135997 2 F s
24 0.131845 1 Pt dzz 4 -0.119158 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.273863D-01
MO Center= 1.1D+00, 1.8D-11, 3.9D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.638821 1 Pt dxz 55 0.369420 2 F pz
27 0.339710 1 Pt dxz 59 0.322490 2 F pz
51 0.254678 2 F pz 33 0.077438 1 Pt dxz
72 -0.039866 2 F dxz 15 0.035175 1 Pt pz
12 -0.032627 1 Pt pz 39 0.028474 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.886695D-01
MO Center= 1.2D+00, -1.0D-10, -7.5D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.530374 1 Pt dxy 54 0.383127 2 F py
58 0.349227 2 F py 26 0.303013 1 Pt dxy
50 0.263012 2 F py 32 0.078187 1 Pt dxy
14 0.062106 1 Pt py 11 -0.049397 1 Pt py
71 -0.046285 2 F dxy 38 0.040432 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.097889D-01
MO Center= -1.5D-01, -4.3D-10, 3.8D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214592 1 Pt dyz 29 0.608582 1 Pt dyz
35 0.164401 1 Pt dyz 22 0.048634 1 Pt dyy
24 -0.048629 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.077987D-01
MO Center= -1.1D-01, 4.8D-10, -2.5D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650941 1 Pt dyy 24 -0.514746 1 Pt dzz
28 0.353173 1 Pt dyy 30 -0.231774 1 Pt dzz
19 -0.146984 1 Pt dxx 34 0.100984 1 Pt dyy
3 -0.099863 1 Pt s 23 -0.093350 1 Pt dyz
53 -0.069335 2 F px 57 -0.068159 2 F px
Vector 12 Occ=1.000000D+00 E=-5.998463D-01
MO Center= 3.7D-01, 4.6D-10, 5.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.052265 1 Pt dxz 27 0.517236 1 Pt dxz
55 -0.280962 2 F pz 59 -0.256115 2 F pz
51 -0.193969 2 F pz 33 0.137757 1 Pt dxz
15 -0.064577 1 Pt pz 12 0.051540 1 Pt pz
63 -0.046583 2 F pz 20 0.042042 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.741910D-01
MO Center= 2.3D-01, -2.5D-10, -2.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.075222 1 Pt dxy 26 0.555658 1 Pt dxy
54 -0.244859 2 F py 58 -0.233996 2 F py
32 0.190201 1 Pt dxy 50 -0.168408 2 F py
62 -0.060218 2 F py 14 -0.058540 1 Pt py
11 0.049823 1 Pt py 21 -0.042959 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.631342D-01
MO Center= -1.2D-03, -2.2D-10, -5.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.523852 1 Pt dxx 24 -0.406211 1 Pt dzz
3 0.364135 1 Pt s 30 -0.278016 1 Pt dzz
5 -0.268832 1 Pt s 2 -0.211264 1 Pt s
25 0.196547 1 Pt dxx 57 0.132429 2 F px
53 0.127471 2 F px 28 -0.115877 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.819991D-01
MO Center= -5.8D-01, 1.4D-10, 5.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.666739 1 Pt s 3 -0.407780 1 Pt s
60 -0.332309 2 F s 19 0.290312 1 Pt dxx
31 0.276342 1 Pt dxx 6 0.260467 1 Pt s
2 0.245253 1 Pt s 57 0.216001 2 F px
25 0.212250 1 Pt dxx 53 0.195213 2 F px
Vector 16 Occ=0.000000D+00 E=-2.007115D-01
MO Center= -2.5D-01, 2.3D-10, 1.3D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.931384 1 Pt py 14 0.412544 1 Pt py
11 -0.306941 1 Pt py 20 0.116785 1 Pt dxy
8 -0.104549 1 Pt py 54 -0.096392 2 F py
58 -0.080618 2 F py 38 -0.078583 1 Pt fxxy
62 -0.073644 2 F py 32 -0.063493 1 Pt dxy
Vector 17 Occ=0.000000D+00 E=-1.990350D-01
MO Center= -2.8D-01, -4.1D-11, 3.9D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.925927 1 Pt pz 15 0.402280 1 Pt pz
12 -0.303046 1 Pt pz 21 0.113402 1 Pt dxz
9 -0.104074 1 Pt pz 33 -0.103003 1 Pt dxz
55 -0.087764 2 F pz 59 -0.067884 2 F pz
46 -0.061712 1 Pt fzzz 39 -0.060071 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.396690D-01
MO Center= 1.9D-01, -1.2D-11, -9.6D-11, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.278846 1 Pt px 6 0.736382 1 Pt s
60 -0.543887 2 F s 5 0.268380 1 Pt s
19 0.225057 1 Pt dxx 13 0.207171 1 Pt px
56 -0.194168 2 F s 52 -0.179587 2 F s
10 -0.162643 1 Pt px 4 -0.157205 1 Pt s
Vector 19 Occ=0.000000D+00 E=-8.304023D-02
MO Center= -8.1D-01, -8.0D-11, -2.2D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.346282 1 Pt s 4 -2.132807 1 Pt s
5 1.696589 1 Pt s 31 -1.665077 1 Pt dxx
34 -1.477526 1 Pt dyy 36 -1.483542 1 Pt dzz
25 -1.133389 1 Pt dxx 28 -1.110923 1 Pt dyy
30 -1.109788 1 Pt dzz 3 0.705561 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.130265D-02
MO Center= 1.4D+00, 4.7D-10, 2.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.984991 1 Pt s 61 1.338780 2 F px
60 -1.085777 2 F s 31 1.060722 1 Pt dxx
16 0.860858 1 Pt px 4 -0.543921 1 Pt s
34 -0.546604 1 Pt dyy 25 -0.540778 1 Pt dxx
56 -0.396835 2 F s 57 -0.305961 2 F px
Vector 21 Occ=0.000000D+00 E= 5.171494D-02
MO Center= 6.4D-01, 2.0D-10, -2.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.278766 1 Pt dxz 63 0.759287 2 F pz
27 -0.412073 1 Pt dxz 59 -0.384366 2 F pz
21 -0.351340 1 Pt dxz 18 -0.231394 1 Pt pz
55 -0.105873 2 F pz 51 -0.100084 2 F pz
32 0.051092 1 Pt dxy 15 -0.043556 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.595292D-02
MO Center= 6.8D-01, -1.3D-09, -8.1D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.230352 1 Pt dxy 62 0.800139 2 F py
26 -0.426417 1 Pt dxy 58 -0.397489 2 F py
20 -0.357530 1 Pt dxy 17 -0.255571 1 Pt py
54 -0.107662 2 F py 50 -0.101456 2 F py
14 -0.051980 1 Pt py 33 -0.049158 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.742722D-02
MO Center= -1.4D-01, -1.6D-10, 7.4D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006451 1 Pt dyz 29 -0.596420 1 Pt dyz
23 -0.476477 1 Pt dyz 34 0.080261 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.909285D-02
MO Center= -1.1D-01, 7.0D-10, -5.4D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.013866 1 Pt dzz 34 0.972615 1 Pt dyy
28 -0.304521 1 Pt dyy 30 0.290818 1 Pt dzz
24 0.255841 1 Pt dzz 5 0.236884 1 Pt s
22 -0.218945 1 Pt dyy 61 0.215483 2 F px
60 -0.160106 2 F s 35 -0.158921 1 Pt dyz
Vector 25 Occ=0.000000D+00 E= 1.044102D-01
MO Center= 2.0D-01, 2.9D-11, -3.1D-12, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.467027 2 F s 16 -2.498327 1 Pt px
56 -2.184638 2 F s 61 -1.600463 2 F px
31 -1.225397 1 Pt dxx 6 -1.047983 1 Pt s
4 -0.734056 1 Pt s 36 -0.460460 1 Pt dzz
34 -0.446161 1 Pt dyy 28 -0.309723 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.458573D-01
MO Center= 7.4D-01, 2.7D-11, 2.6D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.543422 1 Pt s 31 -2.283723 1 Pt dxx
60 2.087533 2 F s 16 -1.520697 1 Pt px
4 -1.141801 1 Pt s 61 0.748833 2 F px
30 -0.674949 1 Pt dzz 28 -0.659576 1 Pt dyy
6 -0.354716 1 Pt s 57 -0.340449 2 F px
Vector 27 Occ=0.000000D+00 E= 1.580114D-01
MO Center= 9.4D-01, -5.1D-11, -2.4D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.505791 1 Pt dxz 63 -1.843139 2 F pz
18 1.026774 1 Pt pz 27 -0.461395 1 Pt dxz
21 -0.294179 1 Pt dxz 59 0.267569 2 F pz
15 -0.171583 1 Pt pz 32 0.100122 1 Pt dxy
12 0.081313 1 Pt pz 62 -0.073645 2 F py
Vector 28 Occ=0.000000D+00 E= 1.623148D-01
MO Center= 9.0D-01, 5.0D-11, 5.2D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.541009 1 Pt dxy 62 -1.831076 2 F py
17 1.008785 1 Pt py 26 -0.495255 1 Pt dxy
20 -0.313859 1 Pt dxy 58 0.268989 2 F py
14 -0.163729 1 Pt py 33 -0.101530 1 Pt dxz
11 0.078356 1 Pt py 63 0.073163 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.090718D-01
MO Center= -2.8D-01, -5.4D-11, -1.3D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.369826 1 Pt s 4 -7.956727 1 Pt s
6 6.693680 1 Pt s 34 -4.339575 1 Pt dyy
36 -4.352954 1 Pt dzz 31 -4.037725 1 Pt dxx
25 -3.678204 1 Pt dxx 28 -3.664948 1 Pt dyy
30 -3.659377 1 Pt dzz 3 0.884497 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.582839D-01
MO Center= -1.3D-01, -7.7D-11, -4.1D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698912 1 Pt py 11 -1.143976 1 Pt py
17 -0.702452 1 Pt py 45 -0.574149 1 Pt fyzz
43 -0.565505 1 Pt fyyy 38 -0.548686 1 Pt fxxy
32 0.289713 1 Pt dxy 8 -0.186964 1 Pt py
62 -0.167918 2 F py 15 -0.107832 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.617882D-01
MO Center= -1.2D-01, -5.4D-12, -4.7D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.698070 1 Pt pz 12 -1.144015 1 Pt pz
18 -0.688573 1 Pt pz 46 -0.579526 1 Pt fzzz
44 -0.564580 1 Pt fyyz 39 -0.514102 1 Pt fxxz
33 0.307334 1 Pt dxz 9 -0.187094 1 Pt pz
63 -0.187162 2 F pz 14 0.107798 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.591299D-01
MO Center= -1.1D-02, -6.7D-12, -2.1D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.625728 2 F s 13 -3.700381 1 Pt px
31 -2.275492 1 Pt dxx 61 -1.732478 2 F px
16 -1.577908 1 Pt px 10 1.418946 1 Pt px
4 -1.176353 1 Pt s 56 -0.799337 2 F s
37 0.754193 1 Pt fxxx 28 -0.676506 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.288851D-01
MO Center= -5.4D-02, -2.1D-12, -7.3D-12, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.265935 1 Pt s 4 -19.444588 1 Pt s
25 -10.295311 1 Pt dxx 28 -10.048039 1 Pt dyy
30 -10.065601 1 Pt dzz 31 -5.837493 1 Pt dxx
34 -5.787948 1 Pt dyy 36 -5.778460 1 Pt dzz
6 5.486096 1 Pt s 3 3.950848 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.193334D-01
MO Center= 6.8D-01, 8.6D-12, 2.8D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.362890 1 Pt fxxz 27 1.110054 1 Pt dxz
59 0.932048 2 F pz 21 -0.868892 1 Pt dxz
33 -0.531105 1 Pt dxz 55 -0.510163 2 F pz
63 -0.473362 2 F pz 15 -0.347696 1 Pt pz
72 -0.320758 2 F dxz 44 -0.275780 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 9.280340D-01
MO Center= 7.0D-01, 1.5D-10, 5.1D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.321319 1 Pt fxxy 26 1.110846 1 Pt dxy
58 0.932215 2 F py 20 -0.887147 1 Pt dxy
32 -0.532864 1 Pt dxy 54 -0.520540 2 F py
62 -0.470106 2 F py 71 -0.325257 2 F dxy
14 -0.293963 1 Pt py 43 -0.251135 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.036665D+00
MO Center= 1.6D+00, -1.5D-10, -2.5D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.125065 1 Pt s 56 5.442452 2 F s
4 -4.131530 1 Pt s 60 -3.686302 2 F s
28 -2.368181 1 Pt dyy 6 2.257060 1 Pt s
30 -2.223859 1 Pt dzz 25 -1.969808 1 Pt dxx
52 -1.945594 2 F s 36 -1.291772 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.068865D+00
MO Center= -1.9D-03, 1.5D-10, 3.4D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.971059 1 Pt s 4 -1.549908 1 Pt s
28 -1.518305 1 Pt dyy 56 -1.380049 2 F s
31 -1.222334 1 Pt dxx 13 1.199730 1 Pt px
60 1.199563 2 F s 57 1.092205 2 F px
37 -0.946883 1 Pt fxxx 25 0.855659 1 Pt dxx
Vector 38 Occ=0.000000D+00 E= 1.073400D+00
MO Center= -1.5D-01, 2.6D-10, 3.8D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.877923 1 Pt dyz 23 -1.888992 1 Pt dyz
35 -1.385298 1 Pt dyz 28 0.115180 1 Pt dyy
30 -0.115236 1 Pt dzz 22 -0.075610 1 Pt dyy
24 0.075629 1 Pt dzz 34 -0.055461 1 Pt dyy
36 0.055450 1 Pt dzz 41 -0.054517 1 Pt fxyz
Vector 39 Occ=0.000000D+00 E= 1.076466D+00
MO Center= -1.1D-01, -1.7D-10, -8.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.743349 1 Pt dzz 24 -1.022165 1 Pt dzz
28 -0.957577 1 Pt dyy 5 -0.858481 1 Pt s
22 0.752653 1 Pt dyy 34 0.737609 1 Pt dyy
4 0.641279 1 Pt s 36 -0.561715 1 Pt dzz
13 -0.445025 1 Pt px 57 -0.437981 2 F px
Vector 40 Occ=0.000000D+00 E= 1.108096D+00
MO Center= -3.5D-01, -3.4D-08, -2.3D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.367724 1 Pt dxz 33 -1.550347 1 Pt dxz
39 -1.495360 1 Pt fxxz 21 -1.469918 1 Pt dxz
44 0.887239 1 Pt fyyz 63 0.426914 2 F pz
18 -0.232587 1 Pt pz 46 0.122142 1 Pt fzzz
15 0.110882 1 Pt pz 72 0.109550 2 F dxz
Vector 41 Occ=0.000000D+00 E= 1.108420D+00
MO Center= -1.1D-01, 3.3D-08, -1.8D-09, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.822788 1 Pt fxyz 74 0.193832 2 F dyz
40 0.152817 1 Pt fxyy 42 -0.152815 1 Pt fxzz
29 0.031403 1 Pt dyz 35 -0.030029 1 Pt dyz
Vector 42 Occ=0.000000D+00 E= 1.111948D+00
MO Center= -1.1D-01, 3.9D-10, 3.2D-09, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.921111 1 Pt fxzz 40 1.899879 1 Pt fxyy
41 -0.305490 1 Pt fxyz 5 0.117571 1 Pt s
73 0.108582 2 F dyy 13 0.096261 1 Pt px
75 -0.086067 2 F dzz 4 -0.073350 1 Pt s
56 -0.071839 2 F s 30 -0.055550 1 Pt dzz
Vector 43 Occ=0.000000D+00 E= 1.124507D+00
MO Center= -3.1D-01, 1.2D-10, -5.2D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.115392 1 Pt dxy 32 -1.377186 1 Pt dxy
20 -1.323981 1 Pt dxy 38 -1.317344 1 Pt fxxy
45 -0.869104 1 Pt fyzz 43 0.689958 1 Pt fyyy
62 0.379431 2 F py 17 -0.199751 1 Pt py
44 -0.152778 1 Pt fyyz 71 0.102719 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.137110D+00
MO Center= -1.5D-01, -1.5D-12, 1.9D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.220431 1 Pt fyyz 46 -0.820991 1 Pt fzzz
27 -0.619939 1 Pt dxz 33 0.407446 1 Pt dxz
21 0.376049 1 Pt dxz 39 0.371714 1 Pt fxxz
45 -0.277392 1 Pt fyzz 63 -0.160203 2 F pz
59 0.103985 2 F pz 43 0.089208 1 Pt fyyy
Vector 45 Occ=0.000000D+00 E= 1.138673D+00
MO Center= -2.0D-01, -3.6D-10, 4.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.202209 1 Pt fyzz 26 1.232179 1 Pt dxy
32 -0.803375 1 Pt dxy 20 -0.762816 1 Pt dxy
38 -0.745079 1 Pt fxxy 43 -0.520325 1 Pt fyyy
62 0.264868 2 F py 44 0.239752 1 Pt fyyz
17 -0.129553 1 Pt py 58 -0.117895 2 F py
Vector 46 Occ=0.000000D+00 E= 1.228447D+00
MO Center= 1.2D+00, -1.5D-10, -2.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.539773 1 Pt s 4 -2.361923 1 Pt s
57 1.810571 2 F px 56 -1.410453 2 F s
25 -1.400465 1 Pt dxx 6 1.154778 1 Pt s
36 -1.151730 1 Pt dzz 34 -1.122722 1 Pt dyy
13 1.010648 1 Pt px 61 -0.894724 2 F px
Vector 47 Occ=0.000000D+00 E= 1.228742D+00
MO Center= 1.4D+00, 9.5D-11, 2.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.487929 2 F pz 27 -1.254971 1 Pt dxz
39 -1.190511 1 Pt fxxz 63 -1.068941 2 F pz
33 0.863869 1 Pt dxz 21 0.672219 1 Pt dxz
55 -0.622678 2 F pz 72 0.460466 2 F dxz
18 0.314074 1 Pt pz 46 0.291699 1 Pt fzzz
Vector 48 Occ=0.000000D+00 E= 1.235114D+00
MO Center= 1.4D+00, 8.9D-11, -2.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.481667 2 F py 26 -1.228053 1 Pt dxy
38 -1.188508 1 Pt fxxy 62 -1.060071 2 F py
32 0.846082 1 Pt dxy 20 0.667507 1 Pt dxy
54 -0.624732 2 F py 71 0.469969 2 F dxy
45 0.355217 1 Pt fyzz 17 0.313580 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.393557D+00
MO Center= 5.2D-01, -4.9D-11, -8.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.620976 1 Pt s 4 -4.844788 1 Pt s
56 -3.909365 2 F s 60 3.473911 2 F s
30 -3.245434 1 Pt dzz 28 -3.203512 1 Pt dyy
31 -2.473103 1 Pt dxx 34 -1.277799 1 Pt dyy
36 -1.259184 1 Pt dzz 61 -1.163766 2 F px
Vector 50 Occ=0.000000D+00 E= 1.778010D+00
MO Center= 1.7D+00, -2.7D-12, -4.6D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.713077 2 F dyz 41 -0.548915 1 Pt fxyz
29 -0.100366 1 Pt dyz 23 0.077634 1 Pt dyz
35 -0.076961 1 Pt dyz 73 0.068535 2 F dyy
75 -0.068535 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.778459D+00
MO Center= 1.7D+00, -4.4D-12, -4.2D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.858834 2 F dyy 75 -0.854130 2 F dzz
42 0.280474 1 Pt fxzz 40 -0.270774 1 Pt fxyy
74 -0.137060 2 F dyz 30 0.058113 1 Pt dzz
41 0.044107 1 Pt fxyz 28 -0.042567 1 Pt dyy
24 -0.040125 1 Pt dzz 36 0.039712 1 Pt dzz
Vector 52 Occ=0.000000D+00 E= 2.004239D+00
MO Center= 9.1D-01, -5.5D-12, 7.8D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.173015 1 Pt fxxz 15 -1.956316 1 Pt pz
72 1.400378 2 F dxz 44 1.112284 1 Pt fyyz
46 1.109535 1 Pt fzzz 27 0.809999 1 Pt dxz
21 -0.389223 1 Pt dxz 12 0.306465 1 Pt pz
9 -0.269738 1 Pt pz 33 -0.201360 1 Pt dxz
Vector 53 Occ=0.000000D+00 E= 2.009477D+00
MO Center= 8.9D-01, 2.9D-12, -5.1D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.213054 1 Pt fxxy 14 -1.985465 1 Pt py
71 1.386712 2 F dxy 43 1.124263 1 Pt fyyy
45 1.118501 1 Pt fyzz 26 0.805112 1 Pt dxy
20 -0.388566 1 Pt dxy 11 0.312788 1 Pt py
8 -0.272337 1 Pt py 32 -0.199198 1 Pt dxy
Vector 54 Occ=0.000000D+00 E= 2.117509D+00
MO Center= 3.2D-01, -5.6D-12, -6.2D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.870025 1 Pt py 43 -2.429124 1 Pt fyyy
45 -2.437564 1 Pt fyzz 38 -1.613322 1 Pt fxxy
71 0.987720 2 F dxy 11 -0.797494 1 Pt py
26 0.562966 1 Pt dxy 8 0.394285 1 Pt py
17 -0.304138 1 Pt py 20 -0.270841 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.123276D+00
MO Center= 3.0D-01, -1.4D-12, -2.8D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.880822 1 Pt pz 46 -2.445317 1 Pt fzzz
44 -2.431111 1 Pt fyyz 39 -1.617795 1 Pt fxxz
72 0.973943 2 F dxz 12 -0.798684 1 Pt pz
27 0.555058 1 Pt dxz 9 0.395995 1 Pt pz
18 -0.304715 1 Pt pz 21 -0.267707 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.340440D+00
MO Center= -2.3D-01, 1.1D-11, 1.4D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.657200 1 Pt px 5 5.606948 1 Pt s
40 -3.704720 1 Pt fxyy 42 -3.684523 1 Pt fxzz
37 -2.814758 1 Pt fxxx 60 -1.988026 2 F s
10 -1.622430 1 Pt px 28 -1.591574 1 Pt dyy
30 -1.592395 1 Pt dzz 4 -0.997780 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.485295D+00
MO Center= 3.5D-02, -6.3D-12, 1.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.642704 1 Pt s 25 -6.101030 1 Pt dxx
28 -6.030275 1 Pt dyy 30 -6.032307 1 Pt dzz
3 -4.249631 1 Pt s 31 -2.460772 1 Pt dxx
34 -2.275374 1 Pt dyy 36 -2.274625 1 Pt dzz
6 1.706132 1 Pt s 4 -1.375007 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.790398D+00
MO Center= 1.2D+00, -7.2D-12, -1.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.037417 2 F s 5 2.890246 1 Pt s
25 -2.853253 1 Pt dxx 13 -2.044481 1 Pt px
57 -1.888231 2 F px 40 1.167641 1 Pt fxyy
42 1.168948 1 Pt fxzz 60 -1.017800 2 F s
52 -1.002916 2 F s 73 -0.944767 2 F dyy
Vector 59 Occ=0.000000D+00 E= 3.764208D+00
MO Center= 1.7D+00, 1.7D-12, 3.3D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.571098 2 F s 60 -2.810794 2 F s
73 -2.194727 2 F dyy 75 -2.196605 2 F dzz
70 -2.028502 2 F dxx 16 0.685985 1 Pt px
6 0.572190 1 Pt s 61 0.574214 2 F px
48 -0.417784 2 F s 57 -0.393149 2 F px
Vector 60 Occ=0.000000D+00 E= 6.077531D+00
MO Center= 1.7D+00, 9.6D-14, 3.9D-12, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.520438 2 F pz 51 -1.260034 2 F pz
59 -0.918584 2 F pz 63 0.434222 2 F pz
27 0.176796 1 Pt dxz 33 -0.135902 1 Pt dxz
18 -0.116819 1 Pt pz 15 0.096191 1 Pt pz
39 0.079307 1 Pt fxxz 54 0.060747 2 F py
Vector 61 Occ=0.000000D+00 E= 6.085713D+00
MO Center= 1.7D+00, 2.6D-14, -1.4D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.518172 2 F py 50 -1.261124 2 F py
58 -0.916690 2 F py 62 0.433342 2 F py
26 0.176576 1 Pt dxy 32 -0.135637 1 Pt dxy
17 -0.116592 1 Pt py 14 0.095989 1 Pt py
38 0.079213 1 Pt fxxy 55 -0.060657 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.169476D+00
MO Center= 1.7D+00, -3.6D-12, -9.7D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.454155 1 Pt s 53 -1.586790 2 F px
49 1.267638 2 F px 57 1.136208 2 F px
4 -0.982232 1 Pt s 28 -0.727212 1 Pt dyy
30 -0.727007 1 Pt dzz 56 -0.719505 2 F s
25 -0.640200 1 Pt dxx 34 -0.513512 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.818437D+00
MO Center= 1.7D+00, 1.2D-13, 8.3D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942882 2 F dyz 74 -0.904677 2 F dyz
67 0.077753 2 F dyy 69 -0.077753 2 F dzz
41 0.069301 1 Pt fxyz 35 0.036180 1 Pt dyz
73 -0.036204 2 F dyy 75 0.036204 2 F dzz
Vector 64 Occ=0.000000D+00 E= 8.819479D+00
MO Center= 1.7D+00, 1.6D-13, 5.3D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.974408 2 F dzz 67 0.968440 2 F dyy
75 0.455382 2 F dzz 73 -0.449228 2 F dyy
68 -0.155503 2 F dyz 74 0.072404 2 F dyz
42 -0.037525 1 Pt fxzz 40 0.031791 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 8.904515D+00
MO Center= 1.7D+00, -2.9D-13, -9.0D-14, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960306 2 F dxz 72 -0.989799 2 F dxz
27 -0.213076 1 Pt dxz 15 -0.191899 1 Pt pz
39 -0.136321 1 Pt fxxz 44 0.114410 1 Pt fyyz
46 0.114566 1 Pt fzzz 65 0.078321 2 F dxy
21 0.075730 1 Pt dxz 12 0.064579 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 8.909752D+00
MO Center= 1.7D+00, -4.5D-13, -1.5D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960321 2 F dxy 71 -0.988768 2 F dxy
26 -0.212931 1 Pt dxy 14 -0.191446 1 Pt py
38 -0.136544 1 Pt fxxy 43 0.114228 1 Pt fyyy
45 0.114370 1 Pt fyzz 66 -0.078322 2 F dxz
20 0.075857 1 Pt dxy 11 0.064441 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.323527D+00
MO Center= 1.7D+00, -4.8D-13, -1.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.198731 2 F s 64 -1.159127 2 F dxx
13 -0.981190 1 Pt px 25 -0.874732 1 Pt dxx
57 -0.722092 2 F px 70 0.617569 2 F dxx
73 -0.599967 2 F dyy 67 0.593914 2 F dyy
75 -0.595042 2 F dzz 4 0.582512 1 Pt s
Vector 68 Occ=0.000000D+00 E= 1.306172D+01
MO Center= -1.4D-01, 4.5D-14, 2.5D-14, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.300123 1 Pt s 3 -13.840528 1 Pt s
19 -11.310868 1 Pt dxx 22 -11.327351 1 Pt dyy
24 -11.327458 1 Pt dzz 2 -6.322775 1 Pt s
5 2.861132 1 Pt s 1 2.400179 1 Pt s
25 -1.095685 1 Pt dxx 28 -1.058637 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.247113D+01
MO Center= 1.7D+00, 1.2D-14, 1.3D-14, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.551824 2 F s 56 4.900750 2 F s
64 -3.351927 2 F dxx 67 -3.340287 2 F dyy
69 -3.340582 2 F dzz 73 -2.634750 2 F dyy
75 -2.634600 2 F dzz 70 -2.606391 2 F dxx
48 -2.102644 2 F s 60 -1.768170 2 F s
Vector 70 Occ=0.000000D+00 E= 4.954905D+01
MO Center= -1.5D-01, 1.5D-13, -4.6D-15, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321719 1 Pt py 8 -3.258597 1 Pt py
43 -2.746881 1 Pt fyyy 45 -2.746886 1 Pt fyzz
38 -2.733122 1 Pt fxxy 14 2.442382 1 Pt py
12 -0.172911 1 Pt pz 17 -0.135793 1 Pt py
9 0.130376 1 Pt pz 44 0.109902 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.955206D+01
MO Center= -1.5D-01, 4.6D-15, 1.2D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321721 1 Pt pz 9 -3.258606 1 Pt pz
44 -2.746849 1 Pt fyyz 46 -2.746848 1 Pt fzzz
39 -2.733149 1 Pt fxxz 15 2.442343 1 Pt pz
11 0.172911 1 Pt py 18 -0.135786 1 Pt pz
8 -0.130376 1 Pt py 43 -0.109901 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.058255D+01
MO Center= -1.4D-01, -1.7D-13, -1.6D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.193006 1 Pt px 7 -3.275309 1 Pt px
13 3.121468 1 Pt px 37 -3.009710 1 Pt fxxx
40 -3.023024 1 Pt fxyy 42 -3.023063 1 Pt fxzz
60 -0.836436 2 F s 5 0.511948 1 Pt s
31 0.352958 1 Pt dxx 61 0.329074 2 F px
Vector 73 Occ=0.000000D+00 E= 7.974783D+01
MO Center= -1.5D-01, 3.9D-15, 9.2D-14, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.952148 1 Pt s 2 -9.881101 1 Pt s
19 -9.558861 1 Pt dxx 22 -9.564557 1 Pt dyy
24 -9.564553 1 Pt dzz 3 -8.945042 1 Pt s
1 4.698595 1 Pt s 5 -0.460211 1 Pt s
6 -0.133928 1 Pt s 31 0.106601 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.379995D+01
MO Center= 1.7D+00, 1.5D-15, -9.3D-16, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.115712 2 F s 48 -4.115501 2 F s
56 4.038103 2 F s 47 2.739421 2 F s
64 -2.008724 2 F dxx 67 -1.998746 2 F dyy
69 -1.998745 2 F dzz 73 -1.954841 2 F dyy
75 -1.954844 2 F dzz 70 -1.925373 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007839D+02
MO Center= -1.5D-01, 2.8D-16, 3.2D-17, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478776 1 Pt s 2 -4.539410 1 Pt s
19 -3.861911 1 Pt dxx 22 -3.863976 1 Pt dyy
24 -3.863975 1 Pt dzz 3 -3.486769 1 Pt s
1 3.408570 1 Pt s 5 -0.282532 1 Pt s
28 0.073890 1 Pt dyy 30 0.073890 1 Pt dzz
Line search:
step= 1.00 grad=-1.5D-03 hess= 1.0D-03 energy= -218.675431 mode=downhill
new step= 0.72 predicted energy= -218.675515
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 -0.14032218 0.00000000 0.00000000
2 F 9.0000 1.68750046 0.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
F 18.998400
Effective nuclear repulsion energy (a.u.) 203.2376777142
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
8.0169241951 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6754485395 1.10D-01 5.38D-02 84.1
2 -218.6755020285 1.97D-03 6.49D-04 86.5
3 -218.6755039075 2.72D-04 9.50D-05 91.5
Total DFT energy = -218.675503907531
One electron energy = -432.849103311702
Coulomb energy = 188.980177162150
Exchange-Corr. energy = -21.707580307415
Nuclear repulsion energy = 46.901002549436
Numeric. integr. density = 26.000006201072
Total iterative time = 8.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.506453D+01
MO Center= 1.7D+00, 8.3D-14, -5.1D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548677 2 F s 48 0.468017 2 F s
Vector 2 Occ=1.000000D+00 E=-4.353501D+00
MO Center= -1.4D-01, 9.3D-12, 4.0D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001405 1 Pt s 2 -0.899611 1 Pt s
4 0.361781 1 Pt s 1 0.304743 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.634090D+00
MO Center= -1.4D-01, 1.2D-11, 8.2D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493560 1 Pt px 7 0.456093 1 Pt px
13 0.106854 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578173D+00
MO Center= -1.4D-01, -1.3D-12, 2.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455602 1 Pt py
14 0.108935 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565997D+00
MO Center= -1.4D-01, 4.4D-12, 5.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454813 1 Pt pz
15 0.109101 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480341D+00
MO Center= 1.6D+00, 2.8D-10, 2.3D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606229 2 F s 56 0.413497 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092491 1 Pt s 10 -0.063111 1 Pt px
25 0.058982 1 Pt dxx 4 0.056154 1 Pt s
5 -0.054806 1 Pt s 19 0.052954 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111888D-01
MO Center= 1.1D+00, 1.4D-10, 1.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380417 1 Pt dxx 53 -0.365358 2 F px
57 -0.278290 2 F px 25 0.258902 1 Pt dxx
49 -0.247039 2 F px 24 -0.219849 1 Pt dzz
22 -0.190385 1 Pt dyy 3 -0.175782 1 Pt s
52 -0.133309 2 F s 56 -0.117425 2 F s
Vector 8 Occ=1.000000D+00 E=-7.706343D-01
MO Center= 1.0D+00, -6.2D-10, 6.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692251 1 Pt dxy 54 0.366344 2 F py
26 0.352230 1 Pt dxy 58 0.305462 2 F py
50 0.251108 2 F py 32 0.069982 1 Pt dxy
71 -0.038280 2 F dxy 14 0.032412 1 Pt py
11 -0.029865 1 Pt py 21 -0.027658 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.459207D-01
MO Center= 1.0D+00, 4.3D-12, -6.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.678877 1 Pt dxz 55 0.362181 2 F pz
27 0.358476 1 Pt dxz 59 0.308730 2 F pz
51 0.249004 2 F pz 33 0.076597 1 Pt dxz
72 -0.038967 2 F dxz 15 0.037288 1 Pt pz
12 -0.032906 1 Pt pz 20 0.027124 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502176D-01
MO Center= -1.3D-01, -3.2D-09, -1.6D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636163 1 Pt dzz 22 -0.561720 1 Pt dyy
30 0.342612 1 Pt dzz 28 -0.268756 1 Pt dyy
23 0.095848 1 Pt dyz 19 -0.087339 1 Pt dxx
36 0.083300 1 Pt dzz 34 -0.060546 1 Pt dyy
3 -0.056511 1 Pt s 29 0.048919 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.480958D-01
MO Center= 4.5D-01, 3.1D-09, -6.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.044385 1 Pt dxy 26 0.493501 1 Pt dxy
54 -0.299704 2 F py 58 -0.262640 2 F py
50 -0.206040 2 F py 32 0.111241 1 Pt dxy
14 -0.064097 1 Pt py 11 0.052389 1 Pt py
38 -0.045823 1 Pt fxxy 21 -0.041727 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469155D-01
MO Center= -1.4D-01, 1.2D-10, 6.0D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212414 1 Pt dyz 29 0.620361 1 Pt dyz
35 0.147661 1 Pt dyz 22 0.048507 1 Pt dyy
24 -0.048505 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200903D-01
MO Center= 4.4D-01, 1.0D-10, 9.2D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032776 1 Pt dxz 27 0.505101 1 Pt dxz
55 -0.295638 2 F pz 59 -0.266608 2 F pz
51 -0.204033 2 F pz 33 0.124894 1 Pt dxz
15 -0.067858 1 Pt pz 12 0.054422 1 Pt pz
39 -0.042685 1 Pt fxxz 63 -0.042187 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130196D-01
MO Center= 2.1D-01, 4.6D-11, 3.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.568999 1 Pt dxx 3 0.354394 1 Pt s
22 -0.355740 1 Pt dyy 28 -0.269788 1 Pt dyy
53 0.212360 2 F px 57 0.200640 2 F px
2 -0.189433 1 Pt s 25 0.171954 1 Pt dxx
30 -0.170454 1 Pt dzz 24 -0.162197 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145483D-01
MO Center= -5.7D-01, -1.1D-09, -1.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675876 1 Pt s 3 -0.493343 1 Pt s
60 -0.316606 2 F s 2 0.287172 1 Pt s
31 0.247319 1 Pt dxx 6 0.225623 1 Pt s
19 0.211680 1 Pt dxx 25 0.199968 1 Pt dxx
57 0.195393 2 F px 53 0.181096 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174086D-01
MO Center= -2.6D-01, -1.0D-10, -2.0D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908904 1 Pt pz 15 0.479910 1 Pt pz
12 -0.338355 1 Pt pz 9 -0.111417 1 Pt pz
21 0.108283 1 Pt dxz 39 -0.094456 1 Pt fxxz
55 -0.087748 2 F pz 33 -0.077341 1 Pt dxz
44 -0.072005 1 Pt fyyz 46 -0.069212 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169507D-01
MO Center= -2.7D-01, -1.8D-09, -4.1D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904666 1 Pt py 14 0.478822 1 Pt py
11 -0.338251 1 Pt py 8 -0.111615 1 Pt py
20 0.105800 1 Pt dxy 32 -0.088003 1 Pt dxy
38 -0.087013 1 Pt fxxy 54 -0.085659 2 F py
43 -0.070722 1 Pt fyyy 45 -0.068613 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504608D-01
MO Center= 7.6D-02, 3.3D-09, 3.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210382 1 Pt px 6 0.628675 1 Pt s
60 -0.431924 2 F s 13 0.234062 1 Pt px
19 0.214099 1 Pt dxx 5 0.197892 1 Pt s
56 -0.197827 2 F s 10 -0.181232 1 Pt px
52 -0.174673 2 F s 4 -0.119434 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128087D-02
MO Center= -7.7D-01, 1.6D-10, 2.0D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223583 1 Pt s 4 -2.013245 1 Pt s
31 -1.577310 1 Pt dxx 5 1.497582 1 Pt s
34 -1.390334 1 Pt dyy 36 -1.386183 1 Pt dzz
25 -1.068570 1 Pt dxx 28 -1.046761 1 Pt dyy
30 -1.048385 1 Pt dzz 3 0.687610 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065417D-02
MO Center= 1.4D+00, 1.9D-09, 5.9D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.018185 1 Pt s 61 1.334678 2 F px
60 -1.273103 2 F s 31 1.112950 1 Pt dxx
16 0.999293 1 Pt px 4 -0.562853 1 Pt s
25 -0.533897 1 Pt dxx 36 -0.519488 1 Pt dzz
34 -0.374283 1 Pt dyy 56 -0.369368 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323364D-02
MO Center= 5.7D-01, -1.9D-09, 1.5D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.332739 1 Pt dxy 62 0.710955 2 F py
26 -0.394950 1 Pt dxy 58 -0.365747 2 F py
20 -0.358181 1 Pt dxy 17 -0.220618 1 Pt py
54 -0.103606 2 F py 50 -0.097056 2 F py
33 -0.053248 1 Pt dxz 63 -0.028405 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603680D-02
MO Center= -1.3D-01, -2.0D-10, 1.3D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008173 1 Pt dyy 36 -0.987094 1 Pt dzz
30 0.293422 1 Pt dzz 28 -0.282817 1 Pt dyy
22 -0.246280 1 Pt dyy 24 0.229094 1 Pt dzz
35 -0.159501 1 Pt dyz 5 -0.131251 1 Pt s
60 0.127361 2 F s 61 -0.122071 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627837D-02
MO Center= -1.4D-01, 1.6D-08, -1.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001212 1 Pt dyz 29 -0.579512 1 Pt dyz
23 -0.477170 1 Pt dyz 34 0.079988 1 Pt dyy
36 -0.079989 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.645772D-02
MO Center= 5.7D-01, -1.6D-08, -1.4D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336490 1 Pt dxz 63 0.714910 2 F pz
27 -0.411164 1 Pt dxz 59 -0.374959 2 F pz
21 -0.359171 1 Pt dxz 18 -0.221037 1 Pt pz
55 -0.102874 2 F pz 51 -0.097571 2 F pz
32 0.053397 1 Pt dxy 62 0.028563 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527236D-02
MO Center= 1.4D-01, 2.1D-09, 2.0D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.333081 2 F s 16 -2.429619 1 Pt px
56 -2.175521 2 F s 61 -1.570414 2 F px
31 -1.196940 1 Pt dxx 6 -0.879767 1 Pt s
4 -0.851264 1 Pt s 34 -0.565762 1 Pt dyy
36 -0.545158 1 Pt dzz 30 -0.363129 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373295D-01
MO Center= 8.5D-01, -8.1D-10, -8.6D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.445672 1 Pt s 31 -2.220048 1 Pt dxx
60 2.199223 2 F s 16 -1.568331 1 Pt px
4 -1.077545 1 Pt s 61 0.771515 2 F px
28 -0.630284 1 Pt dyy 30 -0.622577 1 Pt dzz
6 -0.467721 1 Pt s 57 -0.352980 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510278D-01
MO Center= 9.8D-01, -1.6D-10, -7.5D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.469220 1 Pt dxy 62 -1.862119 2 F py
17 1.056888 1 Pt py 26 -0.426452 1 Pt dxy
20 -0.283790 1 Pt dxy 58 0.263176 2 F py
14 -0.224417 1 Pt py 11 0.105758 1 Pt py
33 -0.098659 1 Pt dxz 63 0.074402 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532870D-01
MO Center= 9.8D-01, -3.4D-11, 6.8D-12, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.478056 1 Pt dxz 63 -1.866400 2 F pz
18 1.052897 1 Pt pz 27 -0.442216 1 Pt dxz
21 -0.285660 1 Pt dxz 59 0.270392 2 F pz
15 -0.223307 1 Pt pz 12 0.105551 1 Pt pz
32 0.099013 1 Pt dxy 62 -0.074573 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974702D-01
MO Center= -2.8D-01, 1.6D-10, 2.1D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003913 1 Pt s 4 -7.755284 1 Pt s
6 6.738807 1 Pt s 34 -4.303147 1 Pt dyy
36 -4.295907 1 Pt dzz 31 -4.038030 1 Pt dxx
25 -3.579893 1 Pt dxx 28 -3.584424 1 Pt dyy
30 -3.587147 1 Pt dzz 3 0.847308 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355443D-01
MO Center= -9.4D-02, 8.4D-12, -9.6D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668819 1 Pt pz 12 -1.132885 1 Pt pz
18 -0.690969 1 Pt pz 44 -0.557290 1 Pt fyyz
39 -0.550154 1 Pt fxxz 46 -0.550441 1 Pt fzzz
33 0.345825 1 Pt dxz 63 -0.229009 2 F pz
9 -0.186955 1 Pt pz 14 0.106630 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359704D-01
MO Center= -9.1D-02, -2.7D-10, 3.1D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661965 1 Pt py 11 -1.130464 1 Pt py
17 -0.687436 1 Pt py 43 -0.554067 1 Pt fyyy
45 -0.549293 1 Pt fyzz 38 -0.529509 1 Pt fxxy
32 0.351604 1 Pt dxy 62 -0.235253 2 F py
8 -0.186989 1 Pt py 15 -0.106356 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429912D-01
MO Center= 1.3D-02, 1.9D-10, 1.9D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716654 2 F s 13 -3.682440 1 Pt px
31 -2.228428 1 Pt dxx 61 -1.764169 2 F px
16 -1.606280 1 Pt px 10 1.408787 1 Pt px
4 -1.013528 1 Pt s 56 -0.803465 2 F s
37 0.751489 1 Pt fxxx 30 -0.590089 1 Pt dzz
Vector 33 Occ=0.000000D+00 E= 8.158384D-01
MO Center= -3.9D-02, -1.5D-09, -1.5D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.185119 1 Pt s 4 -19.468702 1 Pt s
25 -10.293023 1 Pt dxx 28 -10.024379 1 Pt dyy
30 -10.011295 1 Pt dzz 31 -5.845861 1 Pt dxx
34 -5.798087 1 Pt dyy 36 -5.805121 1 Pt dzz
6 5.516217 1 Pt s 3 3.972220 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.885145D-01
MO Center= 6.5D-01, -2.5D-09, 7.4D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.468376 1 Pt fxxy 26 1.019873 1 Pt dxy
58 0.896842 2 F py 20 -0.801895 1 Pt dxy
54 -0.488410 2 F py 62 -0.476516 2 F py
32 -0.468257 1 Pt dxy 71 -0.327861 2 F dxy
14 -0.319917 1 Pt py 45 -0.292756 1 Pt fyzz
Vector 35 Occ=0.000000D+00 E= 9.017992D-01
MO Center= 6.6D-01, -9.1D-11, -2.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.458538 1 Pt fxxz 27 1.004238 1 Pt dxz
59 0.893639 2 F pz 21 -0.800843 1 Pt dxz
55 -0.492087 2 F pz 63 -0.474605 2 F pz
33 -0.454494 1 Pt dxz 72 -0.329090 2 F dxz
46 -0.285093 1 Pt fzzz 15 -0.282640 1 Pt pz
Vector 36 Occ=0.000000D+00 E= 1.023509D+00
MO Center= -8.3D-02, -1.2D-09, -1.8D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.752929 2 F s 60 -1.565169 2 F s
31 1.211942 1 Pt dxx 5 -1.166370 1 Pt s
13 -1.150768 1 Pt px 25 -1.130926 1 Pt dxx
4 1.109450 1 Pt s 37 1.020695 1 Pt fxxx
57 -0.982864 2 F px 30 0.905437 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.025869D+00
MO Center= 1.6D+00, -1.2D-09, -1.8D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.612174 1 Pt s 56 5.234979 2 F s
4 -4.435616 1 Pt s 60 -3.523881 2 F s
30 -2.573685 1 Pt dzz 28 -2.405180 1 Pt dyy
6 2.299727 1 Pt s 25 -1.929336 1 Pt dxx
52 -1.877797 2 F s 34 -1.348990 1 Pt dyy
Vector 38 Occ=0.000000D+00 E= 1.049656D+00
MO Center= -1.8D-01, -1.3D-10, 3.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.520637 1 Pt dyy 30 -1.324848 1 Pt dzz
22 -0.959884 1 Pt dyy 24 0.908950 1 Pt dzz
36 0.737237 1 Pt dzz 34 -0.640179 1 Pt dyy
5 -0.307307 1 Pt s 40 -0.291466 1 Pt fxyy
56 -0.250928 2 F s 42 0.243497 1 Pt fxzz
Vector 39 Occ=0.000000D+00 E= 1.050880D+00
MO Center= -1.8D-01, -1.8D-10, 2.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.854342 1 Pt dyz 23 -1.875657 1 Pt dyz
35 -1.381326 1 Pt dyz 41 -0.511604 1 Pt fxyz
28 0.113823 1 Pt dyy 30 -0.113879 1 Pt dzz
22 -0.074807 1 Pt dyy 24 0.074821 1 Pt dzz
34 -0.055110 1 Pt dyy 36 0.055083 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.064847D+00
MO Center= -6.5D-02, -3.5D-09, 5.5D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.890223 1 Pt fxyy 42 -1.891839 1 Pt fxzz
5 -0.421005 1 Pt s 28 0.334233 1 Pt dyy
41 -0.304091 1 Pt fxyz 4 0.242520 1 Pt s
36 0.155404 1 Pt dzz 22 -0.147341 1 Pt dyy
13 -0.121162 1 Pt px 31 0.097216 1 Pt dxx
Vector 41 Occ=0.000000D+00 E= 1.066059D+00
MO Center= -6.7D-02, -4.6D-10, 2.7D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.789282 1 Pt fxyz 29 0.375612 1 Pt dyz
23 -0.233997 1 Pt dyz 35 -0.195736 1 Pt dyz
74 0.194082 2 F dyz 40 0.152319 1 Pt fxyy
42 -0.152320 1 Pt fxzz
Vector 42 Occ=0.000000D+00 E= 1.068886D+00
MO Center= -3.5D-01, 1.4D-08, -1.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.416491 1 Pt dxy 32 -1.594939 1 Pt dxy
20 -1.498030 1 Pt dxy 38 -1.490047 1 Pt fxxy
45 0.708160 1 Pt fyzz 62 0.380968 2 F py
17 -0.221492 1 Pt py 43 0.196927 1 Pt fyyy
71 0.108503 2 F dxy 27 -0.096523 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.082308D+00
MO Center= -3.3D-01, 1.2D-09, 4.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.275712 1 Pt dxz 33 -1.493187 1 Pt dxz
21 -1.422945 1 Pt dxz 39 -1.376017 1 Pt fxxz
46 0.611329 1 Pt fzzz 44 -0.550170 1 Pt fyyz
63 0.347525 2 F pz 18 -0.199879 1 Pt pz
45 0.117729 1 Pt fyzz 72 0.101656 2 F dxz
Vector 44 Occ=0.000000D+00 E= 1.095056D+00
MO Center= -1.5D-01, -1.1D-09, 4.3D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.272700 1 Pt fyzz 43 -0.823825 1 Pt fyyy
26 -0.408941 1 Pt dxy 44 0.282029 1 Pt fyyz
32 0.271923 1 Pt dxy 38 0.252154 1 Pt fxxy
20 0.247528 1 Pt dxy 62 -0.092489 2 F py
46 -0.091340 1 Pt fzzz 17 0.046354 1 Pt py
Vector 45 Occ=0.000000D+00 E= 1.096314D+00
MO Center= -1.7D-01, -1.6D-10, 3.8D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.307629 1 Pt fyyz 27 0.914385 1 Pt dxz
46 -0.607559 1 Pt fzzz 33 -0.602804 1 Pt dxz
21 -0.564231 1 Pt dxz 39 -0.563971 1 Pt fxxz
45 -0.258799 1 Pt fyzz 63 0.173480 2 F pz
43 0.092744 1 Pt fyyy 18 -0.091846 1 Pt pz
Vector 46 Occ=0.000000D+00 E= 1.203435D+00
MO Center= 1.4D+00, -4.2D-09, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.524046 2 F py 26 -1.351672 1 Pt dxy
62 -1.116544 2 F py 38 -1.081743 1 Pt fxxy
32 0.937063 1 Pt dxy 20 0.716405 1 Pt dxy
54 -0.629190 2 F py 71 0.440798 2 F dxy
17 0.337422 1 Pt py 43 0.262450 1 Pt fyyy
Vector 47 Occ=0.000000D+00 E= 1.207150D+00
MO Center= 1.3D+00, 9.0D-10, -1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.633566 1 Pt s 4 -2.481676 1 Pt s
57 1.917074 2 F px 56 -1.559490 2 F s
25 -1.297702 1 Pt dxx 6 1.175400 1 Pt s
34 -1.162029 1 Pt dyy 36 -1.142692 1 Pt dzz
13 1.122947 1 Pt px 61 -0.946078 2 F px
Vector 48 Occ=0.000000D+00 E= 1.216055D+00
MO Center= 1.4D+00, -6.4D-11, -2.1D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.522030 2 F pz 27 -1.346110 1 Pt dxz
63 -1.110010 2 F pz 39 -1.072062 1 Pt fxxz
33 0.929620 1 Pt dxz 21 0.718786 1 Pt dxz
55 -0.632577 2 F pz 72 0.442248 2 F dxz
18 0.337181 1 Pt pz 44 0.307390 1 Pt fyyz
Vector 49 Occ=0.000000D+00 E= 1.371244D+00
MO Center= 5.2D-01, -2.5D-09, -2.6D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.812392 1 Pt s 4 -4.931897 1 Pt s
56 -4.030747 2 F s 60 3.552192 2 F s
28 -3.305123 1 Pt dyy 30 -3.281412 1 Pt dzz
31 -2.526504 1 Pt dxx 36 -1.303455 1 Pt dzz
34 -1.291111 1 Pt dyy 61 -1.165645 2 F px
Vector 50 Occ=0.000000D+00 E= 1.759331D+00
MO Center= 1.7D+00, -4.1D-11, -3.1D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712528 2 F dyz 41 -0.545939 1 Pt fxyz
29 -0.105289 1 Pt dyz 23 0.080211 1 Pt dyz
35 -0.075705 1 Pt dyz 73 0.067687 2 F dyy
75 -0.067714 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.759343D+00
MO Center= 1.7D+00, -3.7D-11, -3.6D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.870205 2 F dyy 75 -0.842232 2 F dzz
40 -0.295595 1 Pt fxyy 42 0.249152 1 Pt fxzz
74 -0.135393 2 F dyz 28 -0.085245 1 Pt dyy
5 0.082055 1 Pt s 56 -0.076912 2 F s
34 -0.049917 1 Pt dyy 22 0.045176 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 1.984743D+00
MO Center= 8.6D-01, 3.6D-10, -1.5D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.230865 1 Pt fxxy 14 2.094240 1 Pt py
71 -1.369432 2 F dxy 43 -1.196700 1 Pt fyyy
45 -1.201068 1 Pt fyzz 26 -0.802682 1 Pt dxy
20 0.377118 1 Pt dxy 11 -0.334593 1 Pt py
8 0.284517 1 Pt py 32 0.207510 1 Pt dxy
Vector 53 Occ=0.000000D+00 E= 1.998371D+00
MO Center= 8.0D-01, 2.1D-11, 5.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.307348 1 Pt fxxz 15 2.250828 1 Pt pz
72 -1.322811 2 F dxz 44 -1.291585 1 Pt fyyz
46 -1.294390 1 Pt fzzz 27 -0.773534 1 Pt dxz
12 -0.366715 1 Pt pz 21 0.365107 1 Pt dxz
9 0.300349 1 Pt pz 33 0.201165 1 Pt dxz
Vector 54 Occ=0.000000D+00 E= 2.094074D+00
MO Center= 3.6D-01, 1.8D-09, -6.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.828999 1 Pt py 43 -2.404662 1 Pt fyyy
45 -2.398927 1 Pt fyzz 38 -1.545315 1 Pt fxxy
71 1.028623 2 F dxy 11 -0.795376 1 Pt py
26 0.594712 1 Pt dxy 8 0.385882 1 Pt py
17 -0.301084 1 Pt py 20 -0.283432 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.096996D+00
MO Center= 4.2D-01, 7.6D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.737333 1 Pt pz 44 -2.354941 1 Pt fyyz
46 -2.345803 1 Pt fzzz 39 -1.463084 1 Pt fxxz
72 1.088149 2 F dxz 12 -0.779276 1 Pt pz
27 0.628737 1 Pt dxz 9 0.374457 1 Pt pz
21 -0.299581 1 Pt dxz 18 -0.293337 1 Pt pz
Vector 56 Occ=0.000000D+00 E= 2.309551D+00
MO Center= -2.2D-01, -2.1D-11, -1.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.753217 1 Pt px 5 5.700729 1 Pt s
42 -3.732468 1 Pt fxzz 40 -3.713064 1 Pt fxyy
37 -2.817699 1 Pt fxxx 60 -2.022323 2 F s
10 -1.656333 1 Pt px 28 -1.614537 1 Pt dyy
30 -1.612702 1 Pt dzz 4 -1.032666 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.458586D+00
MO Center= 3.3D-02, -4.7D-10, -4.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.861129 1 Pt s 25 -6.249159 1 Pt dxx
28 -6.083298 1 Pt dyy 30 -6.081355 1 Pt dzz
3 -4.257248 1 Pt s 31 -2.468036 1 Pt dxx
34 -2.306155 1 Pt dyy 36 -2.307149 1 Pt dzz
6 1.732493 1 Pt s 4 -1.436638 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.776922D+00
MO Center= 1.2D+00, -6.0D-12, -1.1D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.116705 2 F s 25 -2.724981 1 Pt dxx
5 2.439230 1 Pt s 13 -1.991581 1 Pt px
57 -1.929744 2 F px 40 1.108294 1 Pt fxyy
42 1.109692 1 Pt fxzz 60 -1.069721 2 F s
52 -1.019792 2 F s 75 -0.960721 2 F dzz
Vector 59 Occ=0.000000D+00 E= 3.745807D+00
MO Center= 1.7D+00, 7.1D-11, 6.5D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.592808 2 F s 60 -2.817459 2 F s
73 -2.197728 2 F dyy 75 -2.199422 2 F dzz
70 -2.031862 2 F dxx 16 0.684307 1 Pt px
6 0.573416 1 Pt s 61 0.571156 2 F px
48 -0.417049 2 F s 57 -0.395956 2 F px
Vector 60 Occ=0.000000D+00 E= 6.042396D+00
MO Center= 1.7D+00, -3.6D-11, 3.2D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.522408 2 F py 50 -1.259454 2 F py
58 -0.923201 2 F py 62 0.437716 2 F py
26 0.178738 1 Pt dxy 32 -0.137233 1 Pt dxy
17 -0.118574 1 Pt py 14 0.096591 1 Pt py
38 0.078871 1 Pt fxxy 55 -0.060826 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.065727D+00
MO Center= 1.7D+00, -3.1D-12, -3.7D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.521414 2 F pz 51 -1.259798 2 F pz
59 -0.921184 2 F pz 63 0.436529 2 F pz
27 0.178174 1 Pt dxz 33 -0.136796 1 Pt dxz
18 -0.118222 1 Pt pz 15 0.096089 1 Pt pz
39 0.078735 1 Pt fxxz 54 0.060786 2 F py
Vector 62 Occ=0.000000D+00 E= 6.146521D+00
MO Center= 1.7D+00, 7.4D-12, 1.5D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.465211 1 Pt s 53 -1.588419 2 F px
49 1.266928 2 F px 57 1.132537 2 F px
4 -0.954684 1 Pt s 28 -0.725962 1 Pt dyy
30 -0.726228 1 Pt dzz 56 -0.706711 2 F s
25 -0.655063 1 Pt dxx 34 -0.517133 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.781434D+00
MO Center= 1.7D+00, -4.2D-12, -4.7D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.987255 2 F dyy 69 -0.955034 2 F dzz
73 -0.464832 2 F dyy 75 0.442351 2 F dzz
68 -0.155451 2 F dyz 74 0.072606 2 F dyz
40 0.048298 1 Pt fxyy 64 -0.027471 2 F dxx
13 -0.026223 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.781778D+00
MO Center= 1.7D+00, -4.2D-12, -5.0D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942902 2 F dyz 74 -0.907456 2 F dyz
67 0.077750 2 F dyy 69 -0.077750 2 F dzz
41 0.072411 1 Pt fxyz 73 -0.036314 2 F dyy
75 0.036314 2 F dzz 35 0.036118 1 Pt dyz
Vector 65 Occ=0.000000D+00 E= 8.865854D+00
MO Center= 1.7D+00, -2.9D-12, 3.9D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960884 2 F dxy 71 -0.996444 2 F dxy
26 -0.219537 1 Pt dxy 14 -0.193910 1 Pt py
38 -0.143165 1 Pt fxxy 43 0.115609 1 Pt fyyy
45 0.115485 1 Pt fyzz 66 -0.078345 2 F dxz
20 0.076102 1 Pt dxy 11 0.065585 1 Pt py
Vector 66 Occ=0.000000D+00 E= 8.888580D+00
MO Center= 1.7D+00, 1.8D-12, -2.2D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960903 2 F dxz 72 -0.995220 2 F dxz
27 -0.219159 1 Pt dxz 15 -0.193136 1 Pt pz
39 -0.143339 1 Pt fxxz 44 0.115251 1 Pt fyyz
46 0.115106 1 Pt fzzz 65 0.078346 2 F dxy
21 0.076005 1 Pt dxz 12 0.065354 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.301729D+00
MO Center= 1.7D+00, -2.7D-12, -1.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.237676 2 F s 64 -1.160044 2 F dxx
13 -0.995201 1 Pt px 25 -0.894790 1 Pt dxx
57 -0.744781 2 F px 70 0.624452 2 F dxx
4 0.620198 1 Pt s 75 -0.616054 2 F dzz
69 0.612563 2 F dzz 73 -0.593872 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.303607D+01
MO Center= -1.4D-01, 7.0D-12, 7.0D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.302050 1 Pt s 3 -13.838706 1 Pt s
19 -11.310757 1 Pt dxx 22 -11.327372 1 Pt dyy
24 -11.327780 1 Pt dzz 2 -6.324069 1 Pt s
5 2.854410 1 Pt s 1 2.400705 1 Pt s
25 -1.089927 1 Pt dxx 28 -1.057076 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.245524D+01
MO Center= 1.7D+00, -8.7D-11, -8.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552398 2 F s 56 4.905584 2 F s
64 -3.351905 2 F dxx 67 -3.340562 2 F dyy
69 -3.341311 2 F dzz 73 -2.635710 2 F dyy
75 -2.635346 2 F dzz 70 -2.608432 2 F dxx
48 -2.102862 2 F s 60 -1.769650 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953841D+01
MO Center= -1.4D-01, -5.2D-12, 2.0D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321591 1 Pt py 8 -3.258565 1 Pt py
43 -2.747203 1 Pt fyyy 45 -2.747197 1 Pt fyzz
38 -2.733351 1 Pt fxxy 14 2.442997 1 Pt py
12 -0.172739 1 Pt pz 17 -0.135281 1 Pt py
9 0.130248 1 Pt pz 44 0.109809 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.954500D+01
MO Center= -1.4D-01, -2.4D-13, -5.8D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321576 1 Pt pz 9 -3.258601 1 Pt pz
44 -2.747132 1 Pt fyyz 46 -2.747136 1 Pt fzzz
39 -2.733212 1 Pt fxxz 15 2.442906 1 Pt pz
11 0.172738 1 Pt py 18 -0.135279 1 Pt pz
8 -0.130250 1 Pt py 43 -0.109806 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.058306D+01
MO Center= -1.4D-01, 9.9D-14, 2.1D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191513 1 Pt px 7 -3.275473 1 Pt px
13 3.132177 1 Pt px 37 -3.015365 1 Pt fxxx
40 -3.026440 1 Pt fxyy 42 -3.026394 1 Pt fxzz
60 -0.846782 2 F s 5 0.540715 1 Pt s
31 0.352342 1 Pt dxx 61 0.330232 2 F px
Vector 73 Occ=0.000000D+00 E= 7.973797D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.945623 1 Pt s 2 -9.879879 1 Pt s
19 -9.557124 1 Pt dxx 22 -9.562711 1 Pt dyy
24 -9.562710 1 Pt dzz 3 -8.942807 1 Pt s
1 4.698071 1 Pt s 5 -0.459798 1 Pt s
6 -0.134398 1 Pt s 31 0.106099 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.380474D+01
MO Center= 1.7D+00, -1.5D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118171 2 F s 48 -4.116375 2 F s
56 4.043270 2 F s 47 2.739544 2 F s
64 -2.009625 2 F dxx 67 -2.000008 2 F dyy
69 -1.999994 2 F dzz 73 -1.956158 2 F dyy
75 -1.956143 2 F dzz 70 -1.927481 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007761D+02
MO Center= -1.4D-01, -3.9D-15, -4.1D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478336 1 Pt s 2 -4.539387 1 Pt s
19 -3.861854 1 Pt dxx 22 -3.863904 1 Pt dyy
24 -3.863904 1 Pt dzz 3 -3.486636 1 Pt s
1 3.408562 1 Pt s 5 -0.282168 1 Pt s
28 0.073789 1 Pt dyy 30 0.073788 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.505114D+01
MO Center= 1.7D+00, 5.0D-14, 5.8D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548907 2 F s 48 0.468191 2 F s
Vector 2 Occ=1.000000D+00 E=-4.307758D+00
MO Center= -1.4D-01, 7.1D-12, 4.8D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006890 1 Pt s 2 -0.905372 1 Pt s
4 0.366008 1 Pt s 1 0.306661 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.550829D+00
MO Center= -1.3D-01, -3.0D-12, -3.8D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491195 1 Pt px 7 0.455613 1 Pt px
13 0.112729 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529157D+00
MO Center= -1.4D-01, 5.6D-12, 1.8D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494782 1 Pt pz 9 0.457518 1 Pt pz
15 0.110730 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528551D+00
MO Center= -1.4D-01, 1.8D-11, 4.8D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493838 1 Pt py 8 0.457368 1 Pt py
14 0.112569 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446870D+00
MO Center= 1.6D+00, 2.6D-10, 2.7D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596359 2 F s 56 0.420756 2 F s
48 -0.195627 2 F s 47 -0.127620 2 F s
3 -0.093077 1 Pt s 10 -0.067616 1 Pt px
25 0.061430 1 Pt dxx 5 -0.059125 1 Pt s
4 0.056313 1 Pt s 19 0.052034 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.667544D-01
MO Center= 1.3D+00, -6.7D-12, -1.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381392 2 F px 57 0.307328 2 F px
19 -0.303975 1 Pt dxx 49 0.257794 2 F px
25 -0.246974 1 Pt dxx 3 0.209000 1 Pt s
22 0.207564 1 Pt dyy 52 0.136904 2 F s
24 0.133492 1 Pt dzz 4 -0.120698 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.306878D-01
MO Center= 1.1D+00, -2.9D-12, -6.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633588 1 Pt dxz 55 0.370754 2 F pz
27 0.336790 1 Pt dxz 59 0.323295 2 F pz
51 0.255462 2 F pz 33 0.075707 1 Pt dxz
72 -0.040640 2 F dxz 15 0.035311 1 Pt pz
12 -0.033407 1 Pt pz 39 0.030077 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.923351D-01
MO Center= 1.2D+00, -6.8D-10, -1.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.529029 1 Pt dxy 54 0.383474 2 F py
58 0.349131 2 F py 26 0.302018 1 Pt dxy
50 0.263099 2 F py 32 0.076522 1 Pt dxy
14 0.061996 1 Pt py 11 -0.050034 1 Pt py
71 -0.047072 2 F dxy 38 0.042077 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094746D-01
MO Center= -1.4D-01, -2.9D-10, 2.5D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214774 1 Pt dyz 29 0.608344 1 Pt dyz
35 0.164445 1 Pt dyz 22 0.048638 1 Pt dyy
24 -0.048633 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075332D-01
MO Center= -1.0D-01, 2.9D-10, -1.3D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650884 1 Pt dyy 24 -0.515961 1 Pt dzz
28 0.352942 1 Pt dyy 30 -0.232283 1 Pt dzz
19 -0.145744 1 Pt dxx 34 0.100927 1 Pt dyy
3 -0.099847 1 Pt s 23 -0.093436 1 Pt dyz
53 -0.068161 2 F px 57 -0.067096 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991339D-01
MO Center= 3.7D-01, 3.2D-10, 7.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.056024 1 Pt dxz 27 0.519170 1 Pt dxz
55 -0.279616 2 F pz 59 -0.255317 2 F pz
51 -0.192978 2 F pz 33 0.139022 1 Pt dxz
15 -0.064733 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046913 2 F pz 20 0.042192 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733547D-01
MO Center= 2.3D-01, 1.7D-10, -2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076456 1 Pt dxy 26 0.556367 1 Pt dxy
54 -0.244823 2 F py 58 -0.234427 2 F py
32 0.191185 1 Pt dxy 50 -0.168336 2 F py
62 -0.060783 2 F py 14 -0.058796 1 Pt py
11 0.050454 1 Pt py 21 -0.043009 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.624992D-01
MO Center= 3.2D-03, -2.1D-10, -5.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521522 1 Pt dxx 24 -0.403413 1 Pt dzz
3 0.368498 1 Pt s 30 -0.277435 1 Pt dzz
5 -0.271194 1 Pt s 2 -0.213800 1 Pt s
25 0.194246 1 Pt dxx 57 0.132084 2 F px
53 0.126751 2 F px 28 -0.116965 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.806896D-01
MO Center= -5.8D-01, -8.9D-10, -5.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671742 1 Pt s 3 -0.402268 1 Pt s
60 -0.339698 2 F s 19 0.293801 1 Pt dxx
31 0.279274 1 Pt dxx 6 0.262049 1 Pt s
2 0.242439 1 Pt s 57 0.216662 2 F px
25 0.213190 1 Pt dxx 53 0.195138 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002143D-01
MO Center= -2.5D-01, -2.2D-09, 1.7D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932126 1 Pt py 14 0.411389 1 Pt py
11 -0.306243 1 Pt py 20 0.118734 1 Pt dxy
8 -0.104338 1 Pt py 54 -0.097136 2 F py
58 -0.081626 2 F py 38 -0.078809 1 Pt fxxy
62 -0.073618 2 F py 50 -0.064015 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985462D-01
MO Center= -2.7D-01, -1.3D-10, -2.2D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926562 1 Pt pz 15 0.400923 1 Pt pz
12 -0.302301 1 Pt pz 21 0.115059 1 Pt dxz
9 -0.103872 1 Pt pz 33 -0.103304 1 Pt dxz
55 -0.088487 2 F pz 59 -0.068765 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060282 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387665D-01
MO Center= 2.2D-01, 4.3D-09, 3.8D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284564 1 Pt px 6 0.767497 1 Pt s
60 -0.556368 2 F s 5 0.281460 1 Pt s
19 0.227433 1 Pt dxx 13 0.205674 1 Pt px
56 -0.194648 2 F s 52 -0.181323 2 F s
4 -0.169438 1 Pt s 10 -0.159865 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.275656D-02
MO Center= -8.3D-01, -1.6D-10, -2.2D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.340907 1 Pt s 4 -2.134467 1 Pt s
5 1.690430 1 Pt s 31 -1.672704 1 Pt dxx
34 -1.479833 1 Pt dyy 36 -1.485430 1 Pt dzz
25 -1.135275 1 Pt dxx 28 -1.111365 1 Pt dyy
30 -1.110265 1 Pt dzz 3 0.705910 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162725D-02
MO Center= 1.5D+00, 1.2D-09, 2.5D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.051970 1 Pt s 61 1.334908 2 F px
60 -1.067878 2 F s 31 1.032418 1 Pt dxx
16 0.838277 1 Pt px 4 -0.577230 1 Pt s
34 -0.561630 1 Pt dyy 25 -0.558391 1 Pt dxx
56 -0.398997 2 F s 57 -0.309614 2 F px
Vector 21 Occ=0.000000D+00 E= 5.161340D-02
MO Center= 6.4D-01, 2.7D-10, -3.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.272836 1 Pt dxz 63 0.764396 2 F pz
27 -0.409740 1 Pt dxz 59 -0.384825 2 F pz
21 -0.349286 1 Pt dxz 18 -0.234756 1 Pt pz
55 -0.105468 2 F pz 51 -0.099791 2 F pz
32 0.050855 1 Pt dxy 15 -0.046567 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.579454D-02
MO Center= 6.8D-01, -2.2D-09, 9.8D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224351 1 Pt dxy 62 0.805273 2 F py
26 -0.423831 1 Pt dxy 58 -0.397697 2 F py
20 -0.355359 1 Pt dxy 17 -0.259232 1 Pt py
54 -0.107161 2 F py 50 -0.101082 2 F py
14 -0.054934 1 Pt py 33 -0.048918 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765995D-02
MO Center= -1.4D-01, -3.6D-10, -7.5D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006443 1 Pt dyz 29 -0.596425 1 Pt dyz
23 -0.476434 1 Pt dyz 34 0.080261 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931757D-02
MO Center= -1.0D-01, -1.2D-10, -6.6D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017348 1 Pt dzz 34 0.968469 1 Pt dyy
28 -0.308140 1 Pt dyy 30 0.286980 1 Pt dzz
24 0.256433 1 Pt dzz 5 0.254041 1 Pt s
22 -0.218153 1 Pt dyy 61 0.217066 2 F px
35 -0.158869 1 Pt dyz 60 -0.155516 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046161D-01
MO Center= 2.1D-01, 1.5D-09, 1.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489836 2 F s 16 -2.492129 1 Pt px
56 -2.190446 2 F s 61 -1.605464 2 F px
31 -1.193732 1 Pt dxx 6 -1.080127 1 Pt s
4 -0.685491 1 Pt s 36 -0.442103 1 Pt dzz
34 -0.429318 1 Pt dyy 28 -0.286886 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457567D-01
MO Center= 7.3D-01, -7.1D-10, -6.3D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.506383 1 Pt s 31 -2.287603 1 Pt dxx
60 2.131138 2 F s 16 -1.544527 1 Pt px
4 -1.123852 1 Pt s 61 0.748747 2 F px
30 -0.666056 1 Pt dzz 28 -0.650538 1 Pt dyy
6 -0.386418 1 Pt s 57 -0.334649 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579375D-01
MO Center= 9.3D-01, -1.8D-11, 2.6D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.520203 1 Pt dxz 63 -1.853644 2 F pz
18 1.043211 1 Pt pz 27 -0.462545 1 Pt dxz
21 -0.294493 1 Pt dxz 59 0.265217 2 F pz
15 -0.184201 1 Pt pz 32 0.100698 1 Pt dxy
12 0.087753 1 Pt pz 62 -0.074065 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622800D-01
MO Center= 8.9D-01, 1.6D-10, 3.3D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.555064 1 Pt dxy 62 -1.841564 2 F py
17 1.025838 1 Pt py 26 -0.496315 1 Pt dxy
20 -0.313984 1 Pt dxy 58 0.266707 2 F py
14 -0.178712 1 Pt py 33 -0.102091 1 Pt dxz
11 0.085791 1 Pt py 63 0.073582 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094911D-01
MO Center= -2.9D-01, 1.3D-10, 6.0D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374602 1 Pt s 4 -7.965916 1 Pt s
6 6.683472 1 Pt s 34 -4.341366 1 Pt dyy
36 -4.354427 1 Pt dzz 31 -4.056290 1 Pt dxx
25 -3.676731 1 Pt dxx 28 -3.669814 1 Pt dyy
30 -3.664466 1 Pt dzz 3 0.885100 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588277D-01
MO Center= -1.2D-01, 3.9D-11, -2.4D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698378 1 Pt py 11 -1.143701 1 Pt py
17 -0.691389 1 Pt py 45 -0.573798 1 Pt fyzz
43 -0.565018 1 Pt fyyy 38 -0.549407 1 Pt fxxy
32 0.316277 1 Pt dxy 8 -0.186917 1 Pt py
62 -0.185063 2 F py 15 -0.107813 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623820D-01
MO Center= -1.1D-01, 5.9D-12, -3.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697746 1 Pt pz 12 -1.143833 1 Pt pz
18 -0.678113 1 Pt pz 46 -0.579116 1 Pt fzzz
44 -0.564142 1 Pt fyyz 39 -0.514997 1 Pt fxxz
33 0.331789 1 Pt dxz 63 -0.202902 2 F pz
9 -0.187060 1 Pt pz 14 0.107788 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634896D-01
MO Center= -7.5D-03, 2.2D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638908 2 F s 13 -3.729354 1 Pt px
31 -2.251224 1 Pt dxx 61 -1.724292 2 F px
16 -1.574386 1 Pt px 10 1.427719 1 Pt px
4 -1.125427 1 Pt s 56 -0.779451 2 F s
37 0.762520 1 Pt fxxx 28 -0.654973 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.286835D-01
MO Center= -4.1D-02, -1.3D-09, -1.3D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.241326 1 Pt s 4 -19.428843 1 Pt s
25 -10.292242 1 Pt dxx 28 -10.042030 1 Pt dyy
30 -10.059213 1 Pt dzz 31 -5.833511 1 Pt dxx
34 -5.779610 1 Pt dyy 36 -5.770307 1 Pt dzz
6 5.477016 1 Pt s 3 3.948446 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.199529D-01
MO Center= 6.9D-01, -7.1D-11, -1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.369456 1 Pt fxxz 27 1.090086 1 Pt dxz
59 0.931444 2 F pz 21 -0.861047 1 Pt dxz
33 -0.518123 1 Pt dxz 55 -0.511294 2 F pz
63 -0.475437 2 F pz 15 -0.355156 1 Pt pz
72 -0.321667 2 F dxz 44 -0.273567 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 9.286395D-01
MO Center= 7.0D-01, -8.1D-10, 7.6D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.327534 1 Pt fxxy 26 1.091974 1 Pt dxy
58 0.931418 2 F py 20 -0.879975 1 Pt dxy
32 -0.520636 1 Pt dxy 54 -0.521624 2 F py
62 -0.471921 2 F py 71 -0.326109 2 F dxy
14 -0.301269 1 Pt py 43 -0.248934 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.037550D+00
MO Center= 1.6D+00, -3.4D-09, -2.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.077961 1 Pt s 56 5.388281 2 F s
4 -4.131964 1 Pt s 60 -3.665250 2 F s
28 -2.374727 1 Pt dyy 6 2.245201 1 Pt s
30 -2.222405 1 Pt dzz 52 -1.923709 2 F s
25 -1.881157 1 Pt dxx 36 -1.274525 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.069426D+00
MO Center= -2.6D-02, 6.1D-10, -2.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.726357 2 F s 5 1.689562 1 Pt s
28 -1.472058 1 Pt dyy 60 1.437936 2 F s
4 -1.408192 1 Pt s 31 -1.206847 1 Pt dxx
13 1.200033 1 Pt px 57 1.065053 2 F px
25 0.946113 1 Pt dxx 37 -0.939270 1 Pt fxxx
Vector 38 Occ=0.000000D+00 E= 1.073629D+00
MO Center= -1.4D-01, 1.3D-10, -6.5D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.877863 1 Pt dyz 23 -1.888722 1 Pt dyz
35 -1.385612 1 Pt dyz 28 0.115192 1 Pt dyy
30 -0.115295 1 Pt dzz 22 -0.075615 1 Pt dyy
24 0.075652 1 Pt dzz 34 -0.055495 1 Pt dyy
36 0.055478 1 Pt dzz 74 0.053766 2 F dyz
Vector 39 Occ=0.000000D+00 E= 1.076718D+00
MO Center= -1.0D-01, -6.8D-10, 4.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.740327 1 Pt dzz 24 -1.022977 1 Pt dzz
28 -0.942392 1 Pt dyy 5 -0.826254 1 Pt s
22 0.739655 1 Pt dyy 34 0.722082 1 Pt dyy
4 0.638757 1 Pt s 36 -0.568803 1 Pt dzz
13 -0.474688 1 Pt px 57 -0.455382 2 F px
Vector 40 Occ=0.000000D+00 E= 1.107767D+00
MO Center= -1.1D-01, -8.6D-08, 3.0D-09, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.819952 1 Pt fxyz 74 0.200837 2 F dyz
40 0.152682 1 Pt fxyy 42 -0.152679 1 Pt fxzz
Vector 41 Occ=0.000000D+00 E= 1.107878D+00
MO Center= -3.4D-01, 8.6D-08, 7.5D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.376610 1 Pt dxz 33 -1.558418 1 Pt dxz
39 -1.493933 1 Pt fxxz 21 -1.475087 1 Pt dxz
44 0.869083 1 Pt fyyz 63 0.425520 2 F pz
18 -0.234194 1 Pt pz 46 0.125760 1 Pt fzzz
72 0.114118 2 F dxz 15 0.110962 1 Pt pz
Vector 42 Occ=0.000000D+00 E= 1.111253D+00
MO Center= -1.1D-01, -5.0D-10, 9.8D-11, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.920009 1 Pt fxzz 40 1.898039 1 Pt fxyy
41 -0.305208 1 Pt fxyz 73 0.112537 2 F dyy
5 0.111503 1 Pt s 13 0.095065 1 Pt px
75 -0.089136 2 F dzz 56 -0.074599 2 F s
4 -0.069364 1 Pt s 28 -0.047454 1 Pt dyy
Vector 43 Occ=0.000000D+00 E= 1.124363D+00
MO Center= -3.1D-01, 5.0D-09, -1.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.147628 1 Pt dxy 32 -1.400313 1 Pt dxy
20 -1.343638 1 Pt dxy 38 -1.332914 1 Pt fxxy
45 -0.817152 1 Pt fyzz 43 0.675139 1 Pt fyyy
62 0.382783 2 F py 17 -0.203639 1 Pt py
44 -0.146828 1 Pt fyyz 71 0.108552 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.137506D+00
MO Center= -1.5D-01, 2.6D-11, -2.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.227310 1 Pt fyyz 46 -0.819496 1 Pt fzzz
27 -0.605244 1 Pt dxz 33 0.398357 1 Pt dxz
21 0.366589 1 Pt dxz 39 0.360466 1 Pt fxxz
45 -0.277800 1 Pt fyzz 63 -0.157010 2 F pz
59 0.101390 2 F pz 43 0.089494 1 Pt fyyy
Vector 45 Occ=0.000000D+00 E= 1.138937D+00
MO Center= -1.9D-01, 4.1D-09, 2.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.221535 1 Pt fyzz 26 1.182847 1 Pt dxy
32 -0.772401 1 Pt dxy 20 -0.731505 1 Pt dxy
38 -0.712257 1 Pt fxxy 43 -0.538145 1 Pt fyyy
62 0.254428 2 F py 44 0.243480 1 Pt fyyz
17 -0.125395 1 Pt py 58 -0.111280 2 F py
Vector 46 Occ=0.000000D+00 E= 1.226811D+00
MO Center= 1.2D+00, -2.4D-09, -2.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.091674 1 Pt s 4 -2.667326 1 Pt s
57 1.880932 2 F px 56 -1.674110 2 F s
25 -1.463259 1 Pt dxx 36 -1.237815 1 Pt dzz
6 1.210082 1 Pt s 34 -1.210423 1 Pt dyy
13 1.040801 1 Pt px 61 -0.964965 2 F px
Vector 47 Occ=0.000000D+00 E= 1.227185D+00
MO Center= 1.4D+00, 8.0D-10, 2.0D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.492492 2 F pz 27 -1.268175 1 Pt dxz
39 -1.181780 1 Pt fxxz 63 -1.078459 2 F pz
33 0.874082 1 Pt dxz 21 0.677505 1 Pt dxz
55 -0.621696 2 F pz 72 0.465108 2 F dxz
18 0.319384 1 Pt pz 46 0.288662 1 Pt fzzz
Vector 48 Occ=0.000000D+00 E= 1.233436D+00
MO Center= 1.4D+00, -1.9D-09, 6.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.486596 2 F py 26 -1.243202 1 Pt dxy
38 -1.178505 1 Pt fxxy 62 -1.070059 2 F py
32 0.857493 1 Pt dxy 20 0.674179 1 Pt dxy
54 -0.623874 2 F py 71 0.474315 2 F dxy
45 0.351477 1 Pt fyzz 17 0.318993 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.398384D+00
MO Center= 4.9D-01, -2.4D-09, -2.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.558455 1 Pt s 4 -4.763482 1 Pt s
56 -3.802593 2 F s 60 3.436240 2 F s
30 -3.242879 1 Pt dzz 28 -3.200520 1 Pt dyy
31 -2.471902 1 Pt dxx 34 -1.251342 1 Pt dyy
36 -1.232505 1 Pt dzz 61 -1.110660 2 F px
Vector 50 Occ=0.000000D+00 E= 1.776710D+00
MO Center= 1.6D+00, -8.8D-12, -1.4D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712330 2 F dyz 41 -0.571972 1 Pt fxyz
29 -0.108595 1 Pt dyz 23 0.081948 1 Pt dyz
35 -0.074437 1 Pt dyz 73 0.068502 2 F dyy
75 -0.068502 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.777161D+00
MO Center= 1.6D+00, -7.3D-12, -1.6D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.858467 2 F dyy 75 -0.853740 2 F dzz
42 0.292334 1 Pt fxzz 40 -0.282033 1 Pt fxyy
74 -0.136993 2 F dyz 30 0.062467 1 Pt dzz
28 -0.046449 1 Pt dyy 41 0.045955 1 Pt fxyz
24 -0.042340 1 Pt dzz 22 0.039861 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 2.012069D+00
MO Center= 8.7D-01, 1.3D-11, 4.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.231946 1 Pt fxxz 15 2.053938 1 Pt pz
72 -1.376089 2 F dxz 44 -1.172703 1 Pt fyyz
46 -1.170347 1 Pt fzzz 27 -0.809513 1 Pt dxz
21 0.383379 1 Pt dxz 12 -0.325386 1 Pt pz
9 0.280571 1 Pt pz 33 0.208499 1 Pt dxz
Vector 53 Occ=0.000000D+00 E= 2.017253D+00
MO Center= 8.4D-01, 4.2D-10, -1.9D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.277520 1 Pt fxxy 14 2.098126 1 Pt py
71 -1.357981 2 F dxy 43 -1.194325 1 Pt fyyy
45 -1.188889 1 Pt fyzz 26 -0.801715 1 Pt dxy
20 0.381405 1 Pt dxy 11 -0.334885 1 Pt py
8 0.284650 1 Pt py 32 0.205725 1 Pt dxy
Vector 54 Occ=0.000000D+00 E= 2.118552D+00
MO Center= 3.6D-01, 1.7D-09, -7.1D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.812747 1 Pt py 43 -2.398063 1 Pt fyyy
45 -2.406840 1 Pt fyzz 38 -1.528091 1 Pt fxxy
71 1.031171 2 F dxy 11 -0.789745 1 Pt py
26 0.598047 1 Pt dxy 8 0.385463 1 Pt py
17 -0.299100 1 Pt py 20 -0.283701 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.124389D+00
MO Center= 3.4D-01, 7.4D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.832502 1 Pt pz 46 -2.419333 1 Pt fzzz
44 -2.404965 1 Pt fyyz 39 -1.542985 1 Pt fxxz
72 1.012340 2 F dxz 12 -0.792387 1 Pt pz
27 0.587095 1 Pt dxz 9 0.388364 1 Pt pz
18 -0.300424 1 Pt pz 21 -0.279159 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.341792D+00
MO Center= -2.2D-01, -5.5D-11, -4.9D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.737336 1 Pt px 5 5.510109 1 Pt s
40 -3.740520 1 Pt fxyy 42 -3.720449 1 Pt fxzz
37 -2.810708 1 Pt fxxx 60 -1.996628 2 F s
10 -1.648193 1 Pt px 28 -1.558018 1 Pt dyy
30 -1.558871 1 Pt dzz 4 -1.005396 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.486490D+00
MO Center= 2.7D-02, -4.3D-10, -4.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.734991 1 Pt s 25 -6.201431 1 Pt dxx
28 -6.047005 1 Pt dyy 30 -6.048902 1 Pt dzz
3 -4.281064 1 Pt s 31 -2.443940 1 Pt dxx
34 -2.284232 1 Pt dyy 36 -2.283539 1 Pt dzz
6 1.713392 1 Pt s 13 -1.376623 1 Pt px
Vector 58 Occ=0.000000D+00 E= 2.801716D+00
MO Center= 1.2D+00, -1.0D-11, 1.9D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.130592 2 F s 25 -2.708670 1 Pt dxx
5 2.392647 1 Pt s 13 -1.970473 1 Pt px
57 -1.927260 2 F px 40 1.109878 1 Pt fxyy
42 1.111518 1 Pt fxzz 60 -1.084466 2 F s
52 -1.020037 2 F s 73 -0.959804 2 F dyy
Vector 59 Occ=0.000000D+00 E= 3.762826D+00
MO Center= 1.7D+00, 7.1D-11, 6.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.573954 2 F s 60 -2.807155 2 F s
73 -2.194088 2 F dyy 75 -2.195974 2 F dzz
70 -2.030173 2 F dxx 16 0.681656 1 Pt px
6 0.570857 1 Pt s 61 0.568758 2 F px
48 -0.417715 2 F s 57 -0.393346 2 F px
Vector 60 Occ=0.000000D+00 E= 6.075555D+00
MO Center= 1.7D+00, -2.0D-12, -1.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.520770 2 F pz 51 -1.260068 2 F pz
59 -0.920261 2 F pz 63 0.435990 2 F pz
27 0.178189 1 Pt dxz 33 -0.136518 1 Pt dxz
18 -0.118092 1 Pt pz 15 0.096759 1 Pt pz
39 0.078418 1 Pt fxxz 54 0.060761 2 F py
Vector 61 Occ=0.000000D+00 E= 6.083728D+00
MO Center= 1.7D+00, -2.3D-11, -1.7D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.518505 2 F py 50 -1.261157 2 F py
58 -0.918368 2 F py 62 0.435109 2 F py
26 0.177972 1 Pt dxy 32 -0.136256 1 Pt dxy
17 -0.117864 1 Pt py 14 0.096566 1 Pt py
38 0.078311 1 Pt fxxy 55 -0.060670 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.168372D+00
MO Center= 1.7D+00, -4.8D-12, -5.7D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.457609 1 Pt s 53 -1.586377 2 F px
49 1.267758 2 F px 57 1.129373 2 F px
4 -0.951420 1 Pt s 28 -0.723493 1 Pt dyy
30 -0.723276 1 Pt dzz 56 -0.702537 2 F s
25 -0.653478 1 Pt dxx 34 -0.515454 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.816429D+00
MO Center= 1.7D+00, -1.5D-12, -7.0D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942922 2 F dyz 74 -0.904918 2 F dyz
67 0.077754 2 F dyy 69 -0.077754 2 F dzz
41 0.072410 1 Pt fxyz 73 -0.036214 2 F dyy
75 0.036214 2 F dzz 35 0.036011 1 Pt dyz
Vector 64 Occ=0.000000D+00 E= 8.817466D+00
MO Center= 1.7D+00, -1.3D-12, -1.0D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.974362 2 F dzz 67 0.968528 2 F dyy
75 0.455475 2 F dzz 73 -0.449376 2 F dyy
68 -0.155506 2 F dyz 74 0.072423 2 F dyz
42 -0.039030 1 Pt fxzz 40 0.033395 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 8.906537D+00
MO Center= 1.7D+00, -4.3D-13, -2.0D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960929 2 F dxz 72 -0.993904 2 F dxz
27 -0.219251 1 Pt dxz 15 -0.193584 1 Pt pz
39 -0.143300 1 Pt fxxz 44 0.115395 1 Pt fyyz
46 0.115553 1 Pt fzzz 65 0.078347 2 F dxy
21 0.076048 1 Pt dxz 12 0.065444 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 8.911746D+00
MO Center= 1.7D+00, -2.9D-12, -7.7D-13, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960945 2 F dxy 71 -0.992871 2 F dxy
26 -0.219098 1 Pt dxy 14 -0.193126 1 Pt py
38 -0.143523 1 Pt fxxy 43 0.115212 1 Pt fyyy
45 0.115357 1 Pt fyzz 66 -0.078347 2 F dxz
20 0.076178 1 Pt dxy 11 0.065303 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.331852D+00
MO Center= 1.7D+00, -5.0D-12, -5.2D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.237193 2 F s 64 -1.160586 2 F dxx
13 -0.993946 1 Pt px 25 -0.893698 1 Pt dxx
57 -0.743535 2 F px 70 0.622989 2 F dxx
4 0.617990 1 Pt s 73 -0.606887 2 F dyy
75 -0.602065 2 F dzz 67 0.594002 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.306196D+01
MO Center= -1.4D-01, 7.0D-12, 7.0D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.300935 1 Pt s 3 -13.839765 1 Pt s
19 -11.310722 1 Pt dxx 22 -11.326612 1 Pt dyy
24 -11.326724 1 Pt dzz 2 -6.322465 1 Pt s
5 2.853831 1 Pt s 1 2.400060 1 Pt s
25 -1.089364 1 Pt dxx 28 -1.056885 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.247328D+01
MO Center= 1.7D+00, -8.7D-11, -8.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552233 2 F s 56 4.905598 2 F s
64 -3.351875 2 F dxx 67 -3.340836 2 F dyy
69 -3.341130 2 F dzz 73 -2.635513 2 F dyy
75 -2.635362 2 F dzz 70 -2.608456 2 F dxx
48 -2.102805 2 F s 60 -1.769829 2 F s
Vector 70 Occ=0.000000D+00 E= 4.954926D+01
MO Center= -1.4D-01, -5.2D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321681 1 Pt py 8 -3.258601 1 Pt py
43 -2.746954 1 Pt fyyy 45 -2.746959 1 Pt fyzz
38 -2.733000 1 Pt fxxy 14 2.442550 1 Pt py
12 -0.172893 1 Pt pz 17 -0.135246 1 Pt py
9 0.130364 1 Pt pz 44 0.109894 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.955237D+01
MO Center= -1.4D-01, -2.3D-13, -5.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321683 1 Pt pz 9 -3.258611 1 Pt pz
44 -2.746920 1 Pt fyyz 46 -2.746919 1 Pt fzzz
39 -2.733026 1 Pt fxxz 15 2.442508 1 Pt pz
11 0.172893 1 Pt py 18 -0.135239 1 Pt pz
8 -0.130364 1 Pt py 43 -0.109893 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.060289D+01
MO Center= -1.4D-01, 1.7D-13, 1.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191638 1 Pt px 7 -3.275577 1 Pt px
13 3.131412 1 Pt px 37 -3.014908 1 Pt fxxx
40 -3.025978 1 Pt fxyy 42 -3.026017 1 Pt fxzz
60 -0.846424 2 F s 5 0.540228 1 Pt s
31 0.352235 1 Pt dxx 61 0.330106 2 F px
Vector 73 Occ=0.000000D+00 E= 7.974742D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.948651 1 Pt s 2 -9.880405 1 Pt s
19 -9.558054 1 Pt dxx 22 -9.563639 1 Pt dyy
24 -9.563634 1 Pt dzz 3 -8.943900 1 Pt s
1 4.698272 1 Pt s 5 -0.459671 1 Pt s
6 -0.134367 1 Pt s 31 0.106067 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.381294D+01
MO Center= 1.7D+00, -1.6D-12, -1.6D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118113 2 F s 48 -4.116381 2 F s
56 4.043155 2 F s 47 2.739510 2 F s
64 -2.009583 2 F dxx 67 -1.999963 2 F dyy
69 -1.999961 2 F dzz 73 -1.956098 2 F dyy
75 -1.956101 2 F dzz 70 -1.927446 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007840D+02
MO Center= -1.4D-01, -3.7D-15, -3.8D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478476 1 Pt s 2 -4.539403 1 Pt s
19 -3.861898 1 Pt dxx 22 -3.863947 1 Pt dyy
24 -3.863947 1 Pt dzz 3 -3.486692 1 Pt s
1 3.408566 1 Pt s 5 -0.282152 1 Pt s
28 0.073784 1 Pt dyy 30 0.073784 1 Pt dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265170 0.000000 0.000000 0.000135 0.000000 0.000000
2 F 3.188913 0.000000 0.000000 -0.000135 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.35 |
----------------------------------------
| WALL | 0.02 | 0.42 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -218.67550391 -5.3D-04 0.00013 0.00013 0.01642 0.02844 107.3
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.82782 -0.00013
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6755039199 2.03D-03 9.84D-04 95.2
2 -218.6755039743 9.06D-05 4.77D-05 98.4
Total DFT energy = -218.675503974327
One electron energy = -432.838842768906
Coulomb energy = 188.975426699743
Exchange-Corr. energy = -21.707557309821
Nuclear repulsion energy = 46.895469404656
Numeric. integr. density = 26.000006247211
Total iterative time = 3.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.506443D+01
MO Center= 1.7D+00, 8.3D-14, -4.7D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548677 2 F s 48 0.468017 2 F s
Vector 2 Occ=1.000000D+00 E=-4.353508D+00
MO Center= -1.4D-01, 9.1D-12, 4.8D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001403 1 Pt s 2 -0.899610 1 Pt s
4 0.361783 1 Pt s 1 0.304743 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, 1.2D-11, 8.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493564 1 Pt px 7 0.456095 1 Pt px
13 0.106851 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578199D+00
MO Center= -1.4D-01, -9.7D-13, 3.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455601 1 Pt py
14 0.108930 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565981D+00
MO Center= -1.4D-01, 4.5D-12, 5.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454813 1 Pt pz
15 0.109102 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480231D+00
MO Center= 1.6D+00, 2.7D-10, 2.2D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606223 2 F s 56 0.413522 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092448 1 Pt s 10 -0.063083 1 Pt px
25 0.058978 1 Pt dxx 4 0.056141 1 Pt s
5 -0.054810 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111064D-01
MO Center= 1.1D+00, 1.4D-10, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380525 1 Pt dxx 53 -0.365296 2 F px
57 -0.278269 2 F px 25 0.258965 1 Pt dxx
49 -0.246998 2 F px 24 -0.219871 1 Pt dzz
22 -0.190452 1 Pt dyy 3 -0.175743 1 Pt s
52 -0.133298 2 F s 56 -0.117380 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705481D-01
MO Center= 1.0D+00, -6.2D-10, 5.7D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692736 1 Pt dxy 54 0.366201 2 F py
26 0.352464 1 Pt dxy 58 0.305357 2 F py
50 0.251011 2 F py 32 0.070041 1 Pt dxy
71 -0.038265 2 F dxy 14 0.032389 1 Pt py
11 -0.029835 1 Pt py 21 -0.027677 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458328D-01
MO Center= 1.0D+00, 2.7D-12, -6.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679159 1 Pt dxz 55 0.362099 2 F pz
27 0.358615 1 Pt dxz 59 0.308673 2 F pz
51 0.248948 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037272 1 Pt pz
12 -0.032883 1 Pt pz 20 0.027135 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502148D-01
MO Center= -1.3D-01, -2.8D-09, -1.4D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636076 1 Pt dzz 22 -0.561917 1 Pt dyy
30 0.342504 1 Pt dzz 28 -0.268928 1 Pt dyy
23 0.095857 1 Pt dyz 19 -0.087015 1 Pt dxx
36 0.083263 1 Pt dzz 34 -0.060597 1 Pt dyy
3 -0.056243 1 Pt s 29 0.048924 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.481027D-01
MO Center= 4.5D-01, 2.8D-09, -5.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.044062 1 Pt dxy 26 0.493331 1 Pt dxy
54 -0.299857 2 F py 58 -0.262773 2 F py
50 -0.206145 2 F py 32 0.111187 1 Pt dxy
14 -0.064119 1 Pt py 11 0.052397 1 Pt py
38 -0.045819 1 Pt fxxy 21 -0.041714 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469259D-01
MO Center= -1.4D-01, 1.0D-10, 5.1D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212414 1 Pt dyz 29 0.620363 1 Pt dyz
35 0.147656 1 Pt dyz 22 0.048507 1 Pt dyy
24 -0.048505 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200836D-01
MO Center= 4.4D-01, 9.0D-11, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032587 1 Pt dxz 27 0.504994 1 Pt dxz
55 -0.295723 2 F pz 59 -0.266680 2 F pz
51 -0.204091 2 F pz 33 0.124857 1 Pt dxz
15 -0.067869 1 Pt pz 12 0.054422 1 Pt pz
39 -0.042677 1 Pt fxxz 63 -0.042190 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130462D-01
MO Center= 2.1D-01, 4.1D-11, 2.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569015 1 Pt dxx 3 0.354390 1 Pt s
22 -0.355393 1 Pt dyy 28 -0.269623 1 Pt dyy
53 0.212453 2 F px 57 0.200718 2 F px
2 -0.189425 1 Pt s 25 0.171941 1 Pt dxx
30 -0.170639 1 Pt dzz 24 -0.162550 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145767D-01
MO Center= -5.7D-01, -1.1D-09, -1.2D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675781 1 Pt s 3 -0.493416 1 Pt s
60 -0.316496 2 F s 2 0.287205 1 Pt s
31 0.247279 1 Pt dxx 6 0.225583 1 Pt s
19 0.211612 1 Pt dxx 25 0.199948 1 Pt dxx
57 0.195396 2 F px 53 0.181107 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174089D-01
MO Center= -2.6D-01, -9.9D-11, -2.0D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908905 1 Pt pz 15 0.479894 1 Pt pz
12 -0.338350 1 Pt pz 9 -0.111417 1 Pt pz
21 0.108266 1 Pt dxz 39 -0.094440 1 Pt fxxz
55 -0.087736 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071991 1 Pt fyyz 46 -0.069217 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169682D-01
MO Center= -2.7D-01, -1.8D-09, -2.6D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904648 1 Pt py 14 0.478884 1 Pt py
11 -0.338280 1 Pt py 8 -0.111621 1 Pt py
20 0.105786 1 Pt dxy 32 -0.088011 1 Pt dxy
38 -0.087021 1 Pt fxxy 54 -0.085648 2 F py
43 -0.070731 1 Pt fyyy 45 -0.068639 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504774D-01
MO Center= 7.5D-02, 3.3D-09, 3.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210276 1 Pt px 6 0.628093 1 Pt s
60 -0.431747 2 F s 13 0.234096 1 Pt px
19 0.214063 1 Pt dxx 5 0.197720 1 Pt s
56 -0.197798 2 F s 10 -0.181281 1 Pt px
52 -0.174635 2 F s 4 -0.119213 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128704D-02
MO Center= -7.7D-01, 1.6D-10, 2.1D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223656 1 Pt s 4 -2.013215 1 Pt s
31 -1.577213 1 Pt dxx 5 1.497665 1 Pt s
34 -1.390261 1 Pt dyy 36 -1.386153 1 Pt dzz
25 -1.068530 1 Pt dxx 28 -1.046762 1 Pt dyy
30 -1.048364 1 Pt dzz 3 0.687597 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065369D-02
MO Center= 1.4D+00, 1.9D-09, 5.5D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017053 1 Pt s 61 1.334768 2 F px
60 -1.273680 2 F s 31 1.113537 1 Pt dxx
16 0.999870 1 Pt px 4 -0.562323 1 Pt s
25 -0.533626 1 Pt dxx 36 -0.519054 1 Pt dzz
34 -0.374397 1 Pt dyy 56 -0.369290 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323474D-02
MO Center= 5.7D-01, -1.9D-09, 1.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333023 1 Pt dxy 62 0.710733 2 F py
26 -0.395008 1 Pt dxy 58 -0.365736 2 F py
20 -0.358230 1 Pt dxy 17 -0.220478 1 Pt py
54 -0.103608 2 F py 50 -0.097057 2 F py
33 -0.053259 1 Pt dxz 63 -0.028396 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603127D-02
MO Center= -1.3D-01, -2.4D-10, 1.1D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008217 1 Pt dyy 36 -0.987092 1 Pt dzz
30 0.293432 1 Pt dzz 28 -0.282818 1 Pt dyy
22 -0.246255 1 Pt dyy 24 0.229128 1 Pt dzz
35 -0.159505 1 Pt dyz 5 -0.130805 1 Pt s
60 0.126946 2 F s 61 -0.121612 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627264D-02
MO Center= -1.4D-01, 1.3D-08, -1.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001212 1 Pt dyz 29 -0.579507 1 Pt dyz
23 -0.477169 1 Pt dyz 34 0.079988 1 Pt dyy
36 -0.079990 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.646632D-02
MO Center= 5.7D-01, -1.4D-08, -1.2D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336675 1 Pt dxz 63 0.714764 2 F pz
27 -0.411220 1 Pt dxz 59 -0.374954 2 F pz
21 -0.359207 1 Pt dxz 18 -0.220934 1 Pt pz
55 -0.102880 2 F pz 51 -0.097575 2 F pz
32 0.053405 1 Pt dxy 62 0.028557 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527078D-02
MO Center= 1.4D-01, 2.1D-09, 1.9D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332569 2 F s 16 -2.429655 1 Pt px
56 -2.175435 2 F s 61 -1.570277 2 F px
31 -1.197478 1 Pt dxx 6 -0.879092 1 Pt s
4 -0.852198 1 Pt s 34 -0.566103 1 Pt dyy
36 -0.545564 1 Pt dzz 30 -0.363554 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373326D-01
MO Center= 8.5D-01, -8.1D-10, -8.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446433 1 Pt s 31 -2.219926 1 Pt dxx
60 2.198425 2 F s 16 -1.567867 1 Pt px
4 -1.077886 1 Pt s 61 0.771567 2 F px
28 -0.630438 1 Pt dyy 30 -0.622761 1 Pt dzz
6 -0.467151 1 Pt s 57 -0.353102 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510301D-01
MO Center= 9.8D-01, -1.3D-10, -6.3D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468856 1 Pt dxy 62 -1.861992 2 F py
17 1.056601 1 Pt py 26 -0.426390 1 Pt dxy
20 -0.283764 1 Pt dxy 58 0.263261 2 F py
14 -0.224185 1 Pt py 11 0.105641 1 Pt py
33 -0.098645 1 Pt dxz 63 0.074397 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532947D-01
MO Center= 9.8D-01, -2.6D-11, 1.1D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477764 1 Pt dxz 63 -1.866249 2 F pz
18 1.052580 1 Pt pz 27 -0.442182 1 Pt dxz
21 -0.285644 1 Pt dxz 59 0.270460 2 F pz
15 -0.222994 1 Pt pz 12 0.105398 1 Pt pz
32 0.099001 1 Pt dxy 62 -0.074567 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, 1.6D-10, 2.0D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003691 1 Pt s 4 -7.755053 1 Pt s
6 6.738993 1 Pt s 34 -4.303062 1 Pt dyy
36 -4.295881 1 Pt dzz 31 -4.037702 1 Pt dxx
25 -3.579877 1 Pt dxx 28 -3.584314 1 Pt dyy
30 -3.587032 1 Pt dzz 3 0.847289 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355462D-01
MO Center= -9.5D-02, 7.8D-12, -9.9D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668850 1 Pt pz 12 -1.132900 1 Pt pz
18 -0.691187 1 Pt pz 44 -0.557273 1 Pt fyyz
39 -0.550125 1 Pt fxxz 46 -0.550474 1 Pt fzzz
33 0.345297 1 Pt dxz 63 -0.228657 2 F pz
9 -0.186957 1 Pt pz 14 0.106629 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359448D-01
MO Center= -9.1D-02, -2.7D-10, 3.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661956 1 Pt py 11 -1.130462 1 Pt py
17 -0.687648 1 Pt py 43 -0.554054 1 Pt fyyy
45 -0.549325 1 Pt fyzz 38 -0.529490 1 Pt fxxy
32 0.351142 1 Pt dxy 62 -0.234958 2 F py
8 -0.186990 1 Pt py 15 -0.106354 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429107D-01
MO Center= 1.3D-02, 1.9D-10, 1.9D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716498 2 F s 13 -3.681899 1 Pt px
31 -2.228822 1 Pt dxx 61 -1.764332 2 F px
16 -1.606379 1 Pt px 10 1.408622 1 Pt px
4 -1.014312 1 Pt s 56 -0.803902 2 F s
37 0.751324 1 Pt fxxx 30 -0.590408 1 Pt dzz
Vector 33 Occ=0.000000D+00 E= 8.158405D-01
MO Center= -3.9D-02, -1.5D-09, -1.4D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.185686 1 Pt s 4 -19.469077 1 Pt s
25 -10.293097 1 Pt dxx 28 -10.024516 1 Pt dyy
30 -10.011446 1 Pt dzz 31 -5.845964 1 Pt dxx
34 -5.798276 1 Pt dyy 36 -5.805294 1 Pt dzz
6 5.516432 1 Pt s 3 3.972289 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.885030D-01
MO Center= 6.5D-01, -2.4D-09, 7.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.468404 1 Pt fxxy 26 1.020262 1 Pt dxy
58 0.896744 2 F py 20 -0.802039 1 Pt dxy
54 -0.488355 2 F py 62 -0.476404 2 F py
32 -0.468517 1 Pt dxy 71 -0.327854 2 F dxy
14 -0.319766 1 Pt py 45 -0.292745 1 Pt fyzz
Vector 35 Occ=0.000000D+00 E= 9.018020D-01
MO Center= 6.6D-01, -9.1D-11, -2.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.458488 1 Pt fxxz 27 1.004638 1 Pt dxz
59 0.893609 2 F pz 21 -0.801003 1 Pt dxz
55 -0.492056 2 F pz 63 -0.474528 2 F pz
33 -0.454762 1 Pt dxz 72 -0.329077 2 F dxz
46 -0.285091 1 Pt fzzz 15 -0.282546 1 Pt pz
Vector 36 Occ=0.000000D+00 E= 1.023479D+00
MO Center= -8.1D-02, -1.3D-09, -2.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.826194 2 F s 60 -1.614355 2 F s
31 1.193330 1 Pt dxx 25 -1.158800 1 Pt dxx
13 -1.147492 1 Pt px 4 1.043682 1 Pt s
5 -1.039089 1 Pt s 37 1.021945 1 Pt fxxx
57 -0.975922 2 F px 30 0.866792 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.025873D+00
MO Center= 1.6D+00, -1.1D-09, -1.8D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.630246 1 Pt s 56 5.208893 2 F s
4 -4.452310 1 Pt s 60 -3.500103 2 F s
30 -2.587105 1 Pt dzz 28 -2.417163 1 Pt dyy
6 2.297193 1 Pt s 25 -1.913458 1 Pt dxx
52 -1.868833 2 F s 34 -1.348962 1 Pt dyy
Vector 38 Occ=0.000000D+00 E= 1.049650D+00
MO Center= -1.8D-01, -1.4D-10, 3.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.520128 1 Pt dyy 30 -1.325304 1 Pt dzz
22 -0.959725 1 Pt dyy 24 0.909080 1 Pt dzz
36 0.737084 1 Pt dzz 34 -0.640300 1 Pt dyy
5 -0.306101 1 Pt s 40 -0.291828 1 Pt fxyy
56 -0.250997 2 F s 42 0.244179 1 Pt fxzz
Vector 39 Occ=0.000000D+00 E= 1.050872D+00
MO Center= -1.8D-01, -1.7D-10, 1.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.854232 1 Pt dyz 23 -1.875588 1 Pt dyz
35 -1.381267 1 Pt dyz 41 -0.512735 1 Pt fxyz
28 0.113819 1 Pt dyy 30 -0.113875 1 Pt dzz
22 -0.074805 1 Pt dyy 24 0.074819 1 Pt dzz
34 -0.055108 1 Pt dyy 36 0.055082 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.064854D+00
MO Center= -6.5D-02, -3.1D-09, 4.5D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.889992 1 Pt fxyy 42 -1.891916 1 Pt fxzz
5 -0.421676 1 Pt s 28 0.335010 1 Pt dyy
41 -0.304084 1 Pt fxyz 4 0.243040 1 Pt s
36 0.155616 1 Pt dzz 22 -0.147743 1 Pt dyy
13 -0.121694 1 Pt px 31 0.097645 1 Pt dxx
Vector 41 Occ=0.000000D+00 E= 1.066061D+00
MO Center= -6.7D-02, -4.3D-10, 1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.789188 1 Pt fxyz 29 0.376489 1 Pt dyz
23 -0.234572 1 Pt dyz 35 -0.196144 1 Pt dyz
74 0.193942 2 F dyz 40 0.152317 1 Pt fxyy
42 -0.152318 1 Pt fxzz
Vector 42 Occ=0.000000D+00 E= 1.068868D+00
MO Center= -3.5D-01, 1.4D-08, -1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.416563 1 Pt dxy 32 -1.594950 1 Pt dxy
20 -1.498071 1 Pt dxy 38 -1.490188 1 Pt fxxy
45 0.707535 1 Pt fyzz 62 0.381027 2 F py
17 -0.221488 1 Pt py 43 0.197199 1 Pt fyyy
71 0.108418 2 F dxy 27 -0.096526 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.082316D+00
MO Center= -3.3D-01, 1.1D-09, 5.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.275663 1 Pt dxz 33 -1.493115 1 Pt dxz
21 -1.422906 1 Pt dxz 39 -1.376156 1 Pt fxxz
46 0.611332 1 Pt fzzz 44 -0.550131 1 Pt fyyz
63 0.347588 2 F pz 18 -0.199880 1 Pt pz
45 0.117727 1 Pt fyzz 72 0.101581 2 F dxz
Vector 44 Occ=0.000000D+00 E= 1.095042D+00
MO Center= -1.5D-01, -1.0D-09, 3.8D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.272855 1 Pt fyzz 43 -0.823822 1 Pt fyyy
26 -0.408202 1 Pt dxy 44 0.282041 1 Pt fyyz
32 0.271425 1 Pt dxy 38 0.251681 1 Pt fxxy
20 0.247084 1 Pt dxy 62 -0.092318 2 F py
46 -0.091346 1 Pt fzzz 17 0.046254 1 Pt py
Vector 45 Occ=0.000000D+00 E= 1.096300D+00
MO Center= -1.7D-01, -1.2D-10, 3.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.307701 1 Pt fyyz 27 0.914301 1 Pt dxz
46 -0.607508 1 Pt fzzz 33 -0.602727 1 Pt dxz
21 -0.564194 1 Pt dxz 39 -0.563927 1 Pt fxxz
45 -0.258799 1 Pt fyzz 63 0.173420 2 F pz
43 0.092747 1 Pt fyyy 18 -0.091803 1 Pt pz
Vector 46 Occ=0.000000D+00 E= 1.203477D+00
MO Center= 1.4D+00, -4.2D-09, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.524039 2 F py 26 -1.351409 1 Pt dxy
62 -1.116402 2 F py 38 -1.081777 1 Pt fxxy
32 0.936864 1 Pt dxy 20 0.716285 1 Pt dxy
54 -0.629258 2 F py 71 0.440666 2 F dxy
17 0.337334 1 Pt py 43 0.262449 1 Pt fyyy
Vector 47 Occ=0.000000D+00 E= 1.207183D+00
MO Center= 1.3D+00, 9.1D-10, -1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.622954 1 Pt s 4 -2.475827 1 Pt s
57 1.915807 2 F px 56 -1.554052 2 F s
25 -1.296406 1 Pt dxx 6 1.174406 1 Pt s
34 -1.160320 1 Pt dyy 36 -1.141035 1 Pt dzz
13 1.122405 1 Pt px 61 -0.944727 2 F px
Vector 48 Occ=0.000000D+00 E= 1.216101D+00
MO Center= 1.4D+00, -6.3D-11, -2.0D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.521985 2 F pz 27 -1.345863 1 Pt dxz
63 -1.109851 2 F pz 39 -1.072158 1 Pt fxxz
33 0.929428 1 Pt dxz 21 0.718683 1 Pt dxz
55 -0.632623 2 F pz 72 0.442149 2 F dxz
18 0.337086 1 Pt pz 44 0.307320 1 Pt fyyz
Vector 49 Occ=0.000000D+00 E= 1.371162D+00
MO Center= 5.2D-01, -2.5D-09, -2.6D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.813300 1 Pt s 4 -4.933312 1 Pt s
56 -4.032882 2 F s 60 3.552935 2 F s
28 -3.305047 1 Pt dyy 30 -3.281421 1 Pt dzz
31 -2.526478 1 Pt dxx 36 -1.303912 1 Pt dzz
34 -1.291610 1 Pt dyy 61 -1.166673 2 F px
Vector 50 Occ=0.000000D+00 E= 1.759391D+00
MO Center= 1.7D+00, -4.1D-11, -2.8D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712543 2 F dyz 41 -0.545500 1 Pt fxyz
29 -0.105135 1 Pt dyz 23 0.080129 1 Pt dyz
35 -0.075752 1 Pt dyz 73 0.067693 2 F dyy
75 -0.067720 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.759403D+00
MO Center= 1.7D+00, -3.6D-11, -3.3D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.870205 2 F dyy 75 -0.842246 2 F dzz
40 -0.295371 1 Pt fxyy 42 0.248941 1 Pt fxzz
74 -0.135406 2 F dyz 28 -0.085145 1 Pt dyy
5 0.082009 1 Pt s 56 -0.076859 2 F s
34 -0.049932 1 Pt dyy 22 0.045132 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 1.984611D+00
MO Center= 8.6D-01, 3.6D-10, -1.5D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.229997 1 Pt fxxy 14 2.093018 1 Pt py
71 -1.369757 2 F dxy 43 -1.195946 1 Pt fyyy
45 -1.200335 1 Pt fyzz 26 -0.802597 1 Pt dxy
20 0.377177 1 Pt dxy 11 -0.334363 1 Pt py
8 0.284377 1 Pt py 32 0.207359 1 Pt dxy
Vector 53 Occ=0.000000D+00 E= 1.998253D+00
MO Center= 8.0D-01, 2.1D-11, 5.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.306165 1 Pt fxxz 15 2.248683 1 Pt pz
72 -1.323425 2 F dxz 44 -1.290236 1 Pt fyyz
46 -1.293068 1 Pt fzzz 27 -0.773648 1 Pt dxz
12 -0.366287 1 Pt pz 21 0.365260 1 Pt dxz
9 0.300120 1 Pt pz 33 0.201056 1 Pt dxz
Vector 54 Occ=0.000000D+00 E= 2.094045D+00
MO Center= 3.6D-01, 1.8D-09, -6.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.829630 1 Pt py 43 -2.404978 1 Pt fyyy
45 -2.399285 1 Pt fyzz 38 -1.546408 1 Pt fxxy
71 1.028130 2 F dxy 11 -0.795453 1 Pt py
26 0.594226 1 Pt dxy 8 0.385987 1 Pt py
17 -0.301139 1 Pt py 20 -0.283273 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.096992D+00
MO Center= 4.2D-01, 7.6D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.738566 1 Pt pz 44 -2.355590 1 Pt fyyz
46 -2.346501 1 Pt fzzz 39 -1.464768 1 Pt fxxz
72 1.087330 2 F dxz 12 -0.779450 1 Pt pz
27 0.628066 1 Pt dxz 9 0.374642 1 Pt pz
21 -0.299339 1 Pt dxz 18 -0.293440 1 Pt pz
Vector 56 Occ=0.000000D+00 E= 2.309516D+00
MO Center= -2.2D-01, -2.5D-11, -2.4D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.751719 1 Pt px 5 5.702882 1 Pt s
42 -3.731827 1 Pt fxzz 40 -3.712384 1 Pt fxyy
37 -2.817762 1 Pt fxxx 60 -2.022171 2 F s
10 -1.655856 1 Pt px 28 -1.615266 1 Pt dyy
30 -1.613439 1 Pt dzz 4 -1.032616 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.458564D+00
MO Center= 3.3D-02, -4.7D-10, -4.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.859518 1 Pt s 25 -6.247401 1 Pt dxx
28 -6.083007 1 Pt dyy 30 -6.081079 1 Pt dzz
3 -4.256734 1 Pt s 31 -2.468362 1 Pt dxx
34 -2.306010 1 Pt dyy 36 -2.306999 1 Pt dzz
6 1.732371 1 Pt s 4 -1.436962 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.776729D+00
MO Center= 1.2D+00, -2.8D-12, -8.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.115000 2 F s 25 -2.727520 1 Pt dxx
5 2.447948 1 Pt s 13 -1.992957 1 Pt px
57 -1.929040 2 F px 40 1.109348 1 Pt fxyy
42 1.110755 1 Pt fxzz 60 -1.068492 2 F s
52 -1.019488 2 F s 75 -0.960450 2 F dzz
Vector 59 Occ=0.000000D+00 E= 3.745868D+00
MO Center= 1.7D+00, 7.1D-11, 6.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.592731 2 F s 60 -2.817511 2 F s
73 -2.197738 2 F dyy 75 -2.199431 2 F dzz
70 -2.031824 2 F dxx 16 0.684382 1 Pt px
6 0.573437 1 Pt s 61 0.571253 2 F px
48 -0.417052 2 F s 57 -0.395956 2 F px
Vector 60 Occ=0.000000D+00 E= 6.042498D+00
MO Center= 1.7D+00, -3.5D-11, 3.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.522398 2 F py 50 -1.259455 2 F py
58 -0.923164 2 F py 62 0.437681 2 F py
26 0.178711 1 Pt dxy 32 -0.137221 1 Pt dxy
17 -0.118550 1 Pt py 14 0.096579 1 Pt py
38 0.078888 1 Pt fxxy 55 -0.060826 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.065815D+00
MO Center= 1.7D+00, -3.0D-12, -3.4D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.521405 2 F pz 51 -1.259799 2 F pz
59 -0.921149 2 F pz 63 0.436495 2 F pz
27 0.178148 1 Pt dxz 33 -0.136784 1 Pt dxz
18 -0.118198 1 Pt pz 15 0.096078 1 Pt pz
39 0.078753 1 Pt fxxz 54 0.060786 2 F py
Vector 62 Occ=0.000000D+00 E= 6.146583D+00
MO Center= 1.7D+00, 7.4D-12, 1.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.465144 1 Pt s 53 -1.588423 2 F px
49 1.266927 2 F px 57 1.132664 2 F px
4 -0.955258 1 Pt s 28 -0.726031 1 Pt dyy
30 -0.726296 1 Pt dzz 56 -0.707017 2 F s
25 -0.654814 1 Pt dxx 34 -0.517098 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.781539D+00
MO Center= 1.7D+00, -4.2D-12, -4.2D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.987250 2 F dyy 69 -0.955039 2 F dzz
73 -0.464823 2 F dyy 75 0.442352 2 F dzz
68 -0.155451 2 F dyz 74 0.072606 2 F dyz
40 0.048266 1 Pt fxyy 64 -0.027464 2 F dxx
13 -0.026209 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.781882D+00
MO Center= 1.7D+00, -4.2D-12, -4.5D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942901 2 F dyz 74 -0.907448 2 F dyz
67 0.077750 2 F dyy 69 -0.077750 2 F dzz
41 0.072353 1 Pt fxyz 73 -0.036314 2 F dyy
75 0.036314 2 F dzz 35 0.036121 1 Pt dyz
Vector 65 Occ=0.000000D+00 E= 8.865878D+00
MO Center= 1.7D+00, -2.8D-12, 3.5D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960873 2 F dxy 71 -0.996364 2 F dxy
26 -0.219422 1 Pt dxy 14 -0.193878 1 Pt py
38 -0.143036 1 Pt fxxy 43 0.115590 1 Pt fyyy
45 0.115467 1 Pt fyzz 66 -0.078345 2 F dxz
20 0.076097 1 Pt dxy 11 0.065568 1 Pt py
Vector 66 Occ=0.000000D+00 E= 8.888590D+00
MO Center= 1.7D+00, 1.9D-12, -2.1D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960892 2 F dxz 72 -0.995141 2 F dxz
27 -0.219046 1 Pt dxz 15 -0.193105 1 Pt pz
39 -0.143210 1 Pt fxxz 44 0.115233 1 Pt fyyz
46 0.115088 1 Pt fzzz 65 0.078345 2 F dxy
21 0.076000 1 Pt dxz 12 0.065338 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.301627D+00
MO Center= 1.7D+00, -2.7D-12, -2.0D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236975 2 F s 64 -1.160019 2 F dxx
13 -0.994961 1 Pt px 25 -0.894441 1 Pt dxx
57 -0.744386 2 F px 70 0.624347 2 F dxx
4 0.619597 1 Pt s 75 -0.615927 2 F dzz
69 0.612552 2 F dzz 73 -0.593750 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.303606D+01
MO Center= -1.4D-01, 7.0D-12, 7.0D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.302031 1 Pt s 3 -13.838717 1 Pt s
19 -11.310759 1 Pt dxx 22 -11.327385 1 Pt dyy
24 -11.327794 1 Pt dzz 2 -6.324075 1 Pt s
5 2.854548 1 Pt s 1 2.400708 1 Pt s
25 -1.090047 1 Pt dxx 28 -1.057110 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.245525D+01
MO Center= 1.7D+00, -8.7D-11, -8.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552391 2 F s 56 4.905493 2 F s
64 -3.351906 2 F dxx 67 -3.340553 2 F dyy
69 -3.341301 2 F dzz 73 -2.635695 2 F dyy
75 -2.635332 2 F dzz 70 -2.608394 2 F dxx
48 -2.102860 2 F s 60 -1.769619 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953839D+01
MO Center= -1.4D-01, -5.2D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321592 1 Pt py 8 -3.258565 1 Pt py
43 -2.747202 1 Pt fyyy 45 -2.747196 1 Pt fyzz
38 -2.733354 1 Pt fxxy 14 2.442994 1 Pt py
12 -0.172740 1 Pt pz 17 -0.135292 1 Pt py
9 0.130249 1 Pt pz 44 0.109810 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.954500D+01
MO Center= -1.4D-01, -2.4D-13, -5.8D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321577 1 Pt pz 9 -3.258601 1 Pt pz
44 -2.747130 1 Pt fyyz 46 -2.747134 1 Pt fzzz
39 -2.733214 1 Pt fxxz 15 2.442902 1 Pt pz
11 0.172739 1 Pt py 18 -0.135289 1 Pt pz
8 -0.130250 1 Pt py 43 -0.109806 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.058268D+01
MO Center= -1.4D-01, 1.2D-13, 2.2D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191539 1 Pt px 7 -3.275468 1 Pt px
13 3.131993 1 Pt px 37 -3.015269 1 Pt fxxx
40 -3.026386 1 Pt fxyy 42 -3.026339 1 Pt fxzz
60 -0.846600 2 F s 5 0.540204 1 Pt s
31 0.352356 1 Pt dxx 61 0.330213 2 F px
Vector 73 Occ=0.000000D+00 E= 7.973798D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.945686 1 Pt s 2 -9.879892 1 Pt s
19 -9.557139 1 Pt dxx 22 -9.562728 1 Pt dyy
24 -9.562727 1 Pt dzz 3 -8.942828 1 Pt s
1 4.698077 1 Pt s 5 -0.459807 1 Pt s
6 -0.134390 1 Pt s 31 0.106109 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.380456D+01
MO Center= 1.7D+00, -1.5D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118124 2 F s 48 -4.116358 2 F s
56 4.043174 2 F s 47 2.739542 2 F s
64 -2.009608 2 F dxx 67 -1.999984 2 F dyy
69 -1.999971 2 F dzz 73 -1.956134 2 F dyy
75 -1.956119 2 F dzz 70 -1.927441 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007761D+02
MO Center= -1.4D-01, -3.9D-15, -4.1D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478342 1 Pt s 2 -4.539387 1 Pt s
19 -3.861854 1 Pt dxx 22 -3.863905 1 Pt dyy
24 -3.863905 1 Pt dzz 3 -3.486637 1 Pt s
1 3.408562 1 Pt s 5 -0.282174 1 Pt s
28 0.073791 1 Pt dyy 30 0.073790 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.505104D+01
MO Center= 1.7D+00, 5.0D-14, 5.7D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548907 2 F s 48 0.468191 2 F s
Vector 2 Occ=1.000000D+00 E=-4.307764D+00
MO Center= -1.4D-01, 7.2D-12, 5.5D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006892 1 Pt s 2 -0.905370 1 Pt s
4 0.365997 1 Pt s 1 0.306660 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.550824D+00
MO Center= -1.3D-01, -3.5D-12, -5.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491202 1 Pt px 7 0.455617 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529158D+00
MO Center= -1.4D-01, 5.7D-12, 1.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494783 1 Pt pz 9 0.457517 1 Pt pz
15 0.110724 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528569D+00
MO Center= -1.4D-01, 1.8D-11, 1.0D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493844 1 Pt py 8 0.457371 1 Pt py
14 0.112563 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446779D+00
MO Center= 1.6D+00, 2.6D-10, 2.6D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596376 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093030 1 Pt s 10 -0.067578 1 Pt px
25 0.061415 1 Pt dxx 5 -0.059117 1 Pt s
4 0.056300 1 Pt s 19 0.052011 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666656D-01
MO Center= 1.3D+00, -7.6D-12, -1.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381379 2 F px 57 0.307335 2 F px
19 -0.303995 1 Pt dxx 49 0.257786 2 F px
25 -0.246984 1 Pt dxx 3 0.208978 1 Pt s
22 0.207600 1 Pt dyy 52 0.136887 2 F s
24 0.133467 1 Pt dzz 4 -0.120684 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.306035D-01
MO Center= 1.1D+00, -4.2D-12, -6.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633821 1 Pt dxz 55 0.370705 2 F pz
27 0.336890 1 Pt dxz 59 0.323245 2 F pz
51 0.255428 2 F pz 33 0.075750 1 Pt dxz
72 -0.040621 2 F dxz 15 0.035284 1 Pt pz
12 -0.033379 1 Pt pz 39 0.030039 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922629D-01
MO Center= 1.2D+00, -6.6D-10, -8.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528878 1 Pt dxy 54 0.383535 2 F py
58 0.349164 2 F py 26 0.301906 1 Pt dxy
50 0.263141 2 F py 32 0.076517 1 Pt dxy
14 0.061958 1 Pt py 11 -0.050005 1 Pt py
71 -0.047055 2 F dxy 38 0.042050 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094818D-01
MO Center= -1.4D-01, -2.6D-10, 2.1D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214794 1 Pt dyz 29 0.608326 1 Pt dyz
35 0.164437 1 Pt dyz 22 0.048639 1 Pt dyy
24 -0.048634 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075518D-01
MO Center= -1.0D-01, 2.5D-10, -1.0D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650877 1 Pt dyy 24 -0.516100 1 Pt dzz
28 0.352859 1 Pt dyy 30 -0.232400 1 Pt dzz
19 -0.145568 1 Pt dxx 34 0.100895 1 Pt dyy
3 -0.099645 1 Pt s 23 -0.093447 1 Pt dyz
53 -0.068156 2 F px 57 -0.067085 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991357D-01
MO Center= 3.7D-01, 2.8D-10, 6.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055894 1 Pt dxz 27 0.519083 1 Pt dxz
55 -0.279684 2 F pz 59 -0.255366 2 F pz
51 -0.193025 2 F pz 33 0.138986 1 Pt dxz
15 -0.064745 1 Pt pz 12 0.052081 1 Pt pz
63 -0.046906 2 F pz 20 0.042187 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733744D-01
MO Center= 2.3D-01, 1.8D-10, -1.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076541 1 Pt dxy 26 0.556404 1 Pt dxy
54 -0.244750 2 F py 58 -0.234352 2 F py
32 0.191176 1 Pt dxy 50 -0.168287 2 F py
62 -0.060766 2 F py 14 -0.058791 1 Pt py
11 0.050438 1 Pt py 21 -0.043012 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625163D-01
MO Center= 3.2D-03, -1.9D-10, -4.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521618 1 Pt dxx 24 -0.403258 1 Pt dzz
3 0.368470 1 Pt s 30 -0.277354 1 Pt dzz
5 -0.271162 1 Pt s 2 -0.213780 1 Pt s
25 0.194297 1 Pt dxx 57 0.132127 2 F px
53 0.126799 2 F px 28 -0.117088 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807163D-01
MO Center= -5.8D-01, -9.0D-10, -5.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671657 1 Pt s 3 -0.402372 1 Pt s
60 -0.339580 2 F s 19 0.293726 1 Pt dxx
31 0.279232 1 Pt dxx 6 0.262014 1 Pt s
2 0.242491 1 Pt s 57 0.216646 2 F px
25 0.213169 1 Pt dxx 53 0.195132 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002222D-01
MO Center= -2.5D-01, -2.3D-09, 1.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932114 1 Pt py 14 0.411411 1 Pt py
11 -0.306255 1 Pt py 20 0.118731 1 Pt dxy
8 -0.104340 1 Pt py 54 -0.097108 2 F py
58 -0.081593 2 F py 38 -0.078801 1 Pt fxxy
62 -0.073621 2 F py 50 -0.063997 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985544D-01
MO Center= -2.7D-01, -1.2D-10, -2.3D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926556 1 Pt pz 15 0.400945 1 Pt pz
12 -0.302314 1 Pt pz 21 0.115044 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103315 1 Pt dxz
55 -0.088469 2 F pz 59 -0.068744 2 F pz
46 -0.061324 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387794D-01
MO Center= 2.2D-01, 4.3D-09, 3.8D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284483 1 Pt px 6 0.766848 1 Pt s
60 -0.556201 2 F s 5 0.281194 1 Pt s
19 0.227398 1 Pt dxx 13 0.205692 1 Pt px
56 -0.194606 2 F s 52 -0.181286 2 F s
4 -0.169159 1 Pt s 10 -0.159908 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276198D-02
MO Center= -8.3D-01, -1.5D-10, -2.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341018 1 Pt s 4 -2.134453 1 Pt s
5 1.690543 1 Pt s 31 -1.672593 1 Pt dxx
34 -1.479800 1 Pt dyy 36 -1.485390 1 Pt dzz
25 -1.135238 1 Pt dxx 28 -1.111372 1 Pt dyy
30 -1.110258 1 Pt dzz 3 0.705907 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162733D-02
MO Center= 1.5D+00, 1.1D-09, 2.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050770 1 Pt s 61 1.334943 2 F px
60 -1.068445 2 F s 31 1.033014 1 Pt dxx
16 0.838848 1 Pt px 4 -0.576672 1 Pt s
34 -0.561509 1 Pt dyy 25 -0.558102 1 Pt dxx
56 -0.398933 2 F s 57 -0.309527 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162176D-02
MO Center= 6.4D-01, 2.5D-10, -3.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273054 1 Pt dxz 63 0.764227 2 F pz
27 -0.409800 1 Pt dxz 59 -0.384813 2 F pz
21 -0.349323 1 Pt dxz 18 -0.234641 1 Pt pz
55 -0.105468 2 F pz 51 -0.099791 2 F pz
32 0.050864 1 Pt dxy 15 -0.046500 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580032D-02
MO Center= 6.8D-01, -2.1D-09, 1.3D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224576 1 Pt dxy 62 0.805098 2 F py
26 -0.423886 1 Pt dxy 58 -0.397678 2 F py
20 -0.355398 1 Pt dxy 17 -0.259112 1 Pt py
54 -0.107157 2 F py 50 -0.101079 2 F py
14 -0.054872 1 Pt py 33 -0.048927 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765638D-02
MO Center= -1.4D-01, -3.4D-10, -9.8D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006444 1 Pt dyz 29 -0.596417 1 Pt dyz
23 -0.476423 1 Pt dyz 34 0.080261 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931099D-02
MO Center= -1.0D-01, -1.5D-10, -6.4D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017356 1 Pt dzz 34 0.968451 1 Pt dyy
28 -0.308118 1 Pt dyy 30 0.286982 1 Pt dzz
24 0.256423 1 Pt dzz 5 0.254003 1 Pt s
22 -0.218141 1 Pt dyy 61 0.217120 2 F px
35 -0.158868 1 Pt dyz 60 -0.155646 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046172D-01
MO Center= 2.1D-01, 1.5D-09, 1.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489444 2 F s 16 -2.492238 1 Pt px
56 -2.190376 2 F s 61 -1.605336 2 F px
31 -1.194354 1 Pt dxx 6 -1.079516 1 Pt s
4 -0.686451 1 Pt s 36 -0.442457 1 Pt dzz
34 -0.429669 1 Pt dyy 28 -0.287332 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457610D-01
MO Center= 7.3D-01, -7.3D-10, -6.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507335 1 Pt s 31 -2.287490 1 Pt dxx
60 2.130187 2 F s 16 -1.544006 1 Pt px
4 -1.124282 1 Pt s 61 0.748856 2 F px
30 -0.666266 1 Pt dzz 28 -0.650745 1 Pt dyy
6 -0.385750 1 Pt s 57 -0.334784 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579439D-01
MO Center= 9.3D-01, -1.0D-11, 3.3D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519885 1 Pt dxz 63 -1.853487 2 F pz
18 1.042931 1 Pt pz 27 -0.462503 1 Pt dxz
21 -0.294469 1 Pt dxz 59 0.265281 2 F pz
15 -0.184007 1 Pt pz 32 0.100685 1 Pt dxy
12 0.087650 1 Pt pz 62 -0.074058 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622836D-01
MO Center= 8.9D-01, 1.9D-10, 2.8D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554744 1 Pt dxy 62 -1.841408 2 F py
17 1.025553 1 Pt py 26 -0.496267 1 Pt dxy
20 -0.313971 1 Pt dxy 58 0.266765 2 F py
14 -0.178483 1 Pt py 33 -0.102078 1 Pt dxz
11 0.085673 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094835D-01
MO Center= -2.9D-01, 1.3D-10, 7.0D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374418 1 Pt s 4 -7.965701 1 Pt s
6 6.683665 1 Pt s 34 -4.341325 1 Pt dyy
36 -4.354386 1 Pt dzz 31 -4.055947 1 Pt dxx
25 -3.676737 1 Pt dxx 28 -3.669696 1 Pt dyy
30 -3.664363 1 Pt dzz 3 0.885078 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588171D-01
MO Center= -1.2D-01, 4.8D-11, -2.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698378 1 Pt py 11 -1.143701 1 Pt py
17 -0.691573 1 Pt py 45 -0.573801 1 Pt fyzz
43 -0.565021 1 Pt fyyy 38 -0.549387 1 Pt fxxy
32 0.315835 1 Pt dxy 8 -0.186916 1 Pt py
62 -0.184782 2 F py 15 -0.107814 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623727D-01
MO Center= -1.1D-01, 6.8D-12, -2.6D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697751 1 Pt pz 12 -1.143837 1 Pt pz
18 -0.678291 1 Pt pz 46 -0.579118 1 Pt fzzz
44 -0.564158 1 Pt fyyz 39 -0.514987 1 Pt fxxz
33 0.331372 1 Pt dxz 63 -0.202639 2 F pz
9 -0.187061 1 Pt pz 14 0.107789 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634117D-01
MO Center= -7.5D-03, 2.2D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638708 2 F s 13 -3.728814 1 Pt px
31 -2.251608 1 Pt dxx 61 -1.724441 2 F px
16 -1.574465 1 Pt px 10 1.427555 1 Pt px
4 -1.126202 1 Pt s 56 -0.779856 2 F s
37 0.762359 1 Pt fxxx 28 -0.655291 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.286879D-01
MO Center= -4.2D-02, -1.3D-09, -1.3D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.241982 1 Pt s 4 -19.429260 1 Pt s
25 -10.292345 1 Pt dxx 28 -10.042210 1 Pt dyy
30 -10.059380 1 Pt dzz 31 -5.833626 1 Pt dxx
34 -5.779805 1 Pt dyy 36 -5.770503 1 Pt dzz
6 5.477241 1 Pt s 3 3.948521 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.199524D-01
MO Center= 6.9D-01, -7.3D-11, -1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.369398 1 Pt fxxz 27 1.090466 1 Pt dxz
59 0.931409 2 F pz 21 -0.861184 1 Pt dxz
33 -0.518364 1 Pt dxz 55 -0.511254 2 F pz
63 -0.475366 2 F pz 15 -0.355007 1 Pt pz
72 -0.321657 2 F dxz 44 -0.273609 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 9.286317D-01
MO Center= 7.0D-01, -8.2D-10, 7.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.327472 1 Pt fxxy 26 1.092358 1 Pt dxy
58 0.931392 2 F py 20 -0.880105 1 Pt dxy
32 -0.520879 1 Pt dxy 54 -0.521577 2 F py
62 -0.471853 2 F py 71 -0.326097 2 F dxy
14 -0.301127 1 Pt py 43 -0.248994 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.037552D+00
MO Center= 1.6D+00, -3.4D-09, -2.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.078355 1 Pt s 56 5.389463 2 F s
4 -4.131706 1 Pt s 60 -3.665690 2 F s
28 -2.374591 1 Pt dyy 6 2.245356 1 Pt s
30 -2.222215 1 Pt dzz 52 -1.924169 2 F s
25 -1.882639 1 Pt dxx 36 -1.274807 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.069411D+00
MO Center= -2.6D-02, 5.9D-10, -2.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.720106 2 F s 5 1.693747 1 Pt s
28 -1.472960 1 Pt dyy 60 1.433658 2 F s
4 -1.410215 1 Pt s 31 -1.206961 1 Pt dxx
13 1.199916 1 Pt px 57 1.065335 2 F px
25 0.944651 1 Pt dxx 37 -0.939380 1 Pt fxxx
Vector 38 Occ=0.000000D+00 E= 1.073625D+00
MO Center= -1.4D-01, 1.0D-10, -6.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.877873 1 Pt dyz 23 -1.888717 1 Pt dyz
35 -1.385606 1 Pt dyz 28 0.115193 1 Pt dyy
30 -0.115295 1 Pt dzz 22 -0.075615 1 Pt dyy
24 0.075651 1 Pt dzz 34 -0.055495 1 Pt dyy
36 0.055478 1 Pt dzz 74 0.053671 2 F dyz
Vector 39 Occ=0.000000D+00 E= 1.076709D+00
MO Center= -1.0D-01, -6.6D-10, 4.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.740649 1 Pt dzz 24 -1.022984 1 Pt dzz
28 -0.942151 1 Pt dyy 5 -0.827802 1 Pt s
22 0.739687 1 Pt dyy 34 0.722392 1 Pt dyy
4 0.639413 1 Pt s 36 -0.568523 1 Pt dzz
13 -0.474452 1 Pt px 57 -0.455332 2 F px
Vector 40 Occ=0.000000D+00 E= 1.107777D+00
MO Center= -1.1D-01, -8.2D-08, 2.9D-09, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.820010 1 Pt fxyz 74 0.200702 2 F dyz
40 0.152684 1 Pt fxyy 42 -0.152681 1 Pt fxzz
Vector 41 Occ=0.000000D+00 E= 1.107881D+00
MO Center= -3.4D-01, 8.2D-08, 8.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.376468 1 Pt dxz 33 -1.558280 1 Pt dxz
39 -1.493958 1 Pt fxxz 21 -1.475002 1 Pt dxz
44 0.869374 1 Pt fyyz 63 0.425539 2 F pz
18 -0.234165 1 Pt pz 46 0.125709 1 Pt fzzz
72 0.114030 2 F dxz 15 0.110961 1 Pt pz
Vector 42 Occ=0.000000D+00 E= 1.111260D+00
MO Center= -1.1D-01, -5.3D-10, -3.4D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.920045 1 Pt fxzz 40 1.898071 1 Pt fxyy
41 -0.305214 1 Pt fxyz 73 0.112435 2 F dyy
5 0.111390 1 Pt s 13 0.094971 1 Pt px
75 -0.089101 2 F dzz 56 -0.074370 2 F s
4 -0.069277 1 Pt s 28 -0.047061 1 Pt dyy
Vector 43 Occ=0.000000D+00 E= 1.124354D+00
MO Center= -3.1D-01, 5.0D-09, -1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.147159 1 Pt dxy 32 -1.399973 1 Pt dxy
20 -1.343349 1 Pt dxy 38 -1.332694 1 Pt fxxy
45 -0.817902 1 Pt fyzz 43 0.675372 1 Pt fyyy
62 0.382739 2 F py 17 -0.203578 1 Pt py
44 -0.146916 1 Pt fyyz 71 0.108444 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.137490D+00
MO Center= -1.5D-01, 2.4D-11, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.227195 1 Pt fyyz 46 -0.819531 1 Pt fzzz
27 -0.605444 1 Pt dxz 33 0.398477 1 Pt dxz
21 0.366722 1 Pt dxz 39 0.360664 1 Pt fxxz
45 -0.277794 1 Pt fyzz 63 -0.157028 2 F pz
59 0.101387 2 F pz 43 0.089489 1 Pt fyyy
Vector 45 Occ=0.000000D+00 E= 1.138926D+00
MO Center= -1.9D-01, 4.2D-09, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.221255 1 Pt fyzz 26 1.183562 1 Pt dxy
32 -0.772850 1 Pt dxy 20 -0.731956 1 Pt dxy
38 -0.712762 1 Pt fxxy 43 -0.537894 1 Pt fyyy
62 0.254592 2 F py 44 0.243426 1 Pt fyyz
17 -0.125460 1 Pt py 58 -0.111401 2 F py
Vector 46 Occ=0.000000D+00 E= 1.226860D+00
MO Center= 1.2D+00, -2.4D-09, -2.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.081524 1 Pt s 4 -2.661795 1 Pt s
57 1.879767 2 F px 56 -1.669370 2 F s
25 -1.461987 1 Pt dxx 36 -1.236224 1 Pt dzz
6 1.209054 1 Pt s 34 -1.208795 1 Pt dyy
13 1.040319 1 Pt px 61 -0.963743 2 F px
Vector 47 Occ=0.000000D+00 E= 1.227231D+00
MO Center= 1.4D+00, 8.1D-10, 2.0D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.492443 2 F pz 27 -1.267934 1 Pt dxz
39 -1.181888 1 Pt fxxz 63 -1.078298 2 F pz
33 0.873893 1 Pt dxz 21 0.677397 1 Pt dxz
55 -0.621734 2 F pz 72 0.465004 2 F dxz
18 0.319292 1 Pt pz 46 0.288691 1 Pt fzzz
Vector 48 Occ=0.000000D+00 E= 1.233478D+00
MO Center= 1.4D+00, -1.9D-09, 6.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.486539 2 F py 26 -1.242912 1 Pt dxy
38 -1.178654 1 Pt fxxy 62 -1.069889 2 F py
32 0.857277 1 Pt dxy 20 0.674040 1 Pt dxy
54 -0.623906 2 F py 71 0.474212 2 F dxy
45 0.351550 1 Pt fyzz 17 0.318898 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.398291D+00
MO Center= 4.9D-01, -2.4D-09, -2.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.559735 1 Pt s 4 -4.765046 1 Pt s
56 -3.804764 2 F s 60 3.437082 2 F s
30 -3.243001 1 Pt dzz 28 -3.200629 1 Pt dyy
31 -2.471991 1 Pt dxx 34 -1.251851 1 Pt dyy
36 -1.233007 1 Pt dzz 61 -1.111665 2 F px
Vector 50 Occ=0.000000D+00 E= 1.776760D+00
MO Center= 1.6D+00, -8.7D-12, -1.3D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712346 2 F dyz 41 -0.571525 1 Pt fxyz
29 -0.108441 1 Pt dyz 23 0.081866 1 Pt dyz
35 -0.074484 1 Pt dyz 73 0.068502 2 F dyy
75 -0.068502 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.777211D+00
MO Center= 1.6D+00, -7.1D-12, -1.6D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.858476 2 F dyy 75 -0.853747 2 F dzz
42 0.292094 1 Pt fxzz 40 -0.281822 1 Pt fxyy
74 -0.136995 2 F dyz 30 0.062379 1 Pt dzz
28 -0.046381 1 Pt dyy 41 0.045919 1 Pt fxyz
24 -0.042296 1 Pt dzz 22 0.039822 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 2.011943D+00
MO Center= 8.7D-01, 1.4D-11, 4.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.230941 1 Pt fxxz 15 2.052329 1 Pt pz
72 -1.376501 2 F dxz 44 -1.171710 1 Pt fyyz
46 -1.169348 1 Pt fzzz 27 -0.809499 1 Pt dxz
21 0.383471 1 Pt dxz 12 -0.325075 1 Pt pz
9 0.280391 1 Pt pz 33 0.208364 1 Pt dxz
Vector 53 Occ=0.000000D+00 E= 2.017119D+00
MO Center= 8.4D-01, 4.2D-10, -1.8D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.276499 1 Pt fxxy 14 2.096457 1 Pt py
71 -1.358422 2 F dxy 43 -1.193290 1 Pt fyyy
45 -1.187855 1 Pt fyzz 26 -0.801719 1 Pt dxy
20 0.381506 1 Pt dxy 11 -0.334562 1 Pt py
8 0.284464 1 Pt py 32 0.205595 1 Pt dxy
Vector 54 Occ=0.000000D+00 E= 2.118530D+00
MO Center= 3.6D-01, 1.7D-09, -7.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.813622 1 Pt py 43 -2.398527 1 Pt fyyy
45 -2.407312 1 Pt fyzz 38 -1.529462 1 Pt fxxy
71 1.030520 2 F dxy 11 -0.789863 1 Pt py
26 0.597478 1 Pt dxy 8 0.385599 1 Pt py
17 -0.299175 1 Pt py 20 -0.283503 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.124377D+00
MO Center= 3.4D-01, 7.4D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.833320 1 Pt pz 46 -2.419769 1 Pt fzzz
44 -2.405405 1 Pt fyyz 39 -1.544284 1 Pt fxxz
72 1.011706 2 F dxz 12 -0.792491 1 Pt pz
27 0.586540 1 Pt dxz 9 0.388495 1 Pt pz
18 -0.300495 1 Pt pz 21 -0.278966 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.341762D+00
MO Center= -2.2D-01, -5.6D-11, -5.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.735828 1 Pt px 5 5.512578 1 Pt s
40 -3.739839 1 Pt fxyy 42 -3.719780 1 Pt fxzz
37 -2.810773 1 Pt fxxx 60 -1.996471 2 F s
10 -1.647714 1 Pt px 28 -1.558853 1 Pt dyy
30 -1.559707 1 Pt dzz 4 -1.005352 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.486472D+00
MO Center= 2.7D-02, -4.3D-10, -4.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.733324 1 Pt s 25 -6.199686 1 Pt dxx
28 -6.046707 1 Pt dyy 30 -6.048606 1 Pt dzz
3 -4.280542 1 Pt s 31 -2.444277 1 Pt dxx
34 -2.284085 1 Pt dyy 36 -2.283391 1 Pt dzz
6 1.713267 1 Pt s 13 -1.376261 1 Pt px
Vector 58 Occ=0.000000D+00 E= 2.801523D+00
MO Center= 1.2D+00, -7.0D-12, 5.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.128889 2 F s 25 -2.711199 1 Pt dxx
5 2.401334 1 Pt s 13 -1.971814 1 Pt px
57 -1.926558 2 F px 40 1.110925 1 Pt fxyy
42 1.112563 1 Pt fxzz 60 -1.083252 2 F s
52 -1.019734 2 F s 73 -0.959530 2 F dyy
Vector 59 Occ=0.000000D+00 E= 3.762878D+00
MO Center= 1.7D+00, 7.1D-11, 6.3D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.573896 2 F s 60 -2.807215 2 F s
73 -2.194102 2 F dyy 75 -2.195986 2 F dzz
70 -2.030135 2 F dxx 16 0.681733 1 Pt px
6 0.570878 1 Pt s 61 0.568858 2 F px
48 -0.417717 2 F s 57 -0.393352 2 F px
Vector 60 Occ=0.000000D+00 E= 6.075635D+00
MO Center= 1.7D+00, -2.0D-12, -1.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.520762 2 F pz 51 -1.260068 2 F pz
59 -0.920228 2 F pz 63 0.435956 2 F pz
27 0.178163 1 Pt dxz 33 -0.136507 1 Pt dxz
18 -0.118068 1 Pt pz 15 0.096747 1 Pt pz
39 0.078435 1 Pt fxxz 54 0.060761 2 F py
Vector 61 Occ=0.000000D+00 E= 6.083801D+00
MO Center= 1.7D+00, -2.2D-11, -1.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.518499 2 F py 50 -1.261156 2 F py
58 -0.918336 2 F py 62 0.435076 2 F py
26 0.177946 1 Pt dxy 32 -0.136244 1 Pt dxy
17 -0.117841 1 Pt py 14 0.096554 1 Pt py
38 0.078329 1 Pt fxxy 55 -0.060670 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.168428D+00
MO Center= 1.7D+00, -4.6D-12, -4.8D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.457550 1 Pt s 53 -1.586382 2 F px
49 1.267756 2 F px 57 1.129502 2 F px
4 -0.951992 1 Pt s 28 -0.723564 1 Pt dyy
30 -0.723347 1 Pt dzz 56 -0.702844 2 F s
25 -0.653231 1 Pt dxx 34 -0.515420 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.816505D+00
MO Center= 1.7D+00, -1.5D-12, -7.5D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942921 2 F dyz 74 -0.904913 2 F dyz
67 0.077754 2 F dyy 69 -0.077754 2 F dzz
41 0.072353 1 Pt fxyz 73 -0.036214 2 F dyy
75 0.036214 2 F dzz 35 0.036014 1 Pt dyz
Vector 64 Occ=0.000000D+00 E= 8.817541D+00
MO Center= 1.7D+00, -1.3D-12, -1.0D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.974359 2 F dzz 67 0.968530 2 F dyy
75 0.455470 2 F dzz 73 -0.449376 2 F dyy
68 -0.155506 2 F dyz 74 0.072423 2 F dyz
42 -0.038999 1 Pt fxzz 40 0.033368 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 8.906539D+00
MO Center= 1.7D+00, -4.3D-13, -2.0D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960918 2 F dxz 72 -0.993827 2 F dxz
27 -0.219138 1 Pt dxz 15 -0.193554 1 Pt pz
39 -0.143171 1 Pt fxxz 44 0.115377 1 Pt fyyz
46 0.115535 1 Pt fzzz 65 0.078346 2 F dxy
21 0.076043 1 Pt dxz 12 0.065428 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 8.911743D+00
MO Center= 1.7D+00, -2.8D-12, -6.4D-13, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960933 2 F dxy 71 -0.992794 2 F dxy
26 -0.218984 1 Pt dxy 14 -0.193095 1 Pt py
38 -0.143394 1 Pt fxxy 43 0.115194 1 Pt fyyy
45 0.115339 1 Pt fyzz 66 -0.078347 2 F dxz
20 0.076173 1 Pt dxy 11 0.065287 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.331737D+00
MO Center= 1.7D+00, -5.0D-12, -5.0D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236490 2 F s 64 -1.160560 2 F dxx
13 -0.993707 1 Pt px 25 -0.893351 1 Pt dxx
57 -0.743141 2 F px 70 0.622887 2 F dxx
4 0.617385 1 Pt s 73 -0.606759 2 F dyy
75 -0.601940 2 F dzz 67 0.593994 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.306195D+01
MO Center= -1.4D-01, 7.0D-12, 6.9D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.300915 1 Pt s 3 -13.839777 1 Pt s
19 -11.310724 1 Pt dxx 22 -11.326624 1 Pt dyy
24 -11.326737 1 Pt dzz 2 -6.322471 1 Pt s
5 2.853969 1 Pt s 1 2.400062 1 Pt s
25 -1.089484 1 Pt dxx 28 -1.056918 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.247328D+01
MO Center= 1.7D+00, -8.7D-11, -8.6D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552227 2 F s 56 4.905507 2 F s
64 -3.351876 2 F dxx 67 -3.340826 2 F dyy
69 -3.341121 2 F dzz 73 -2.635498 2 F dyy
75 -2.635348 2 F dzz 70 -2.608418 2 F dxx
48 -2.102803 2 F s 60 -1.769797 2 F s
Vector 70 Occ=0.000000D+00 E= 4.954924D+01
MO Center= -1.4D-01, -5.2D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321682 1 Pt py 8 -3.258601 1 Pt py
43 -2.746953 1 Pt fyyy 45 -2.746958 1 Pt fyzz
38 -2.733002 1 Pt fxxy 14 2.442547 1 Pt py
12 -0.172894 1 Pt pz 17 -0.135256 1 Pt py
9 0.130364 1 Pt pz 44 0.109895 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.955236D+01
MO Center= -1.4D-01, -2.3D-13, -5.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321684 1 Pt pz 9 -3.258611 1 Pt pz
44 -2.746919 1 Pt fyyz 46 -2.746918 1 Pt fzzz
39 -2.733028 1 Pt fxxz 15 2.442505 1 Pt pz
11 0.172894 1 Pt py 18 -0.135249 1 Pt pz
8 -0.130365 1 Pt py 43 -0.109894 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.060250D+01
MO Center= -1.4D-01, 1.8D-13, 2.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191663 1 Pt px 7 -3.275572 1 Pt px
13 3.131228 1 Pt px 37 -3.014812 1 Pt fxxx
40 -3.025923 1 Pt fxyy 42 -3.025962 1 Pt fxzz
60 -0.846242 2 F s 5 0.539717 1 Pt s
31 0.352249 1 Pt dxx 61 0.330087 2 F px
Vector 73 Occ=0.000000D+00 E= 7.974742D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.948715 1 Pt s 2 -9.880418 1 Pt s
19 -9.558069 1 Pt dxx 22 -9.563656 1 Pt dyy
24 -9.563651 1 Pt dzz 3 -8.943921 1 Pt s
1 4.698278 1 Pt s 5 -0.459680 1 Pt s
6 -0.134359 1 Pt s 31 0.106077 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.381275D+01
MO Center= 1.7D+00, -1.6D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118066 2 F s 48 -4.116364 2 F s
56 4.043059 2 F s 47 2.739509 2 F s
64 -2.009566 2 F dxx 67 -1.999939 2 F dyy
69 -1.999938 2 F dzz 73 -1.956074 2 F dyy
75 -1.956077 2 F dzz 70 -1.927406 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007840D+02
MO Center= -1.4D-01, -3.6D-15, -3.8D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478481 1 Pt s 2 -4.539403 1 Pt s
19 -3.861898 1 Pt dxx 22 -3.863948 1 Pt dyy
24 -3.863947 1 Pt dzz 3 -3.486693 1 Pt s
1 3.408567 1 Pt s 5 -0.282158 1 Pt s
28 0.073786 1 Pt dyy 30 0.073786 1 Pt dzz
Line search:
step= 1.00 grad=-5.5D-08 hess=-1.2D-08 energy= -218.675504 mode=accept
new step= 1.00 predicted energy= -218.675504
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 -0.14043001 0.00000000 0.00000000
2 F 9.0000 1.68760829 0.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
F 18.998400
Effective nuclear repulsion energy (a.u.) 203.2137007535
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
8.0028639423 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6755039743 9.06D-05 4.77D-05 100.6
Total DFT energy = -218.675503974327
One electron energy = -432.838842768906
Coulomb energy = 188.975426699744
Exchange-Corr. energy = -21.707557309821
Nuclear repulsion energy = 46.895469404656
Numeric. integr. density = 26.000006247211
Total iterative time = 0.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.506443D+01
MO Center= 1.7D+00, 8.3D-14, -4.7D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548677 2 F s 48 0.468017 2 F s
Vector 2 Occ=1.000000D+00 E=-4.353508D+00
MO Center= -1.4D-01, 9.1D-12, 4.8D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001403 1 Pt s 2 -0.899610 1 Pt s
4 0.361783 1 Pt s 1 0.304743 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, 1.2D-11, 8.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493564 1 Pt px 7 0.456095 1 Pt px
13 0.106851 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578199D+00
MO Center= -1.4D-01, -9.7D-13, 3.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455601 1 Pt py
14 0.108930 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565981D+00
MO Center= -1.4D-01, 4.5D-12, 5.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454813 1 Pt pz
15 0.109102 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480231D+00
MO Center= 1.6D+00, 2.7D-10, 2.2D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606223 2 F s 56 0.413522 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092448 1 Pt s 10 -0.063083 1 Pt px
25 0.058978 1 Pt dxx 4 0.056141 1 Pt s
5 -0.054810 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111064D-01
MO Center= 1.1D+00, 1.4D-10, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380525 1 Pt dxx 53 -0.365296 2 F px
57 -0.278269 2 F px 25 0.258965 1 Pt dxx
49 -0.246998 2 F px 24 -0.219871 1 Pt dzz
22 -0.190452 1 Pt dyy 3 -0.175743 1 Pt s
52 -0.133298 2 F s 56 -0.117380 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705481D-01
MO Center= 1.0D+00, -6.2D-10, 5.7D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692736 1 Pt dxy 54 0.366201 2 F py
26 0.352464 1 Pt dxy 58 0.305357 2 F py
50 0.251011 2 F py 32 0.070041 1 Pt dxy
71 -0.038265 2 F dxy 14 0.032389 1 Pt py
11 -0.029835 1 Pt py 21 -0.027677 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458328D-01
MO Center= 1.0D+00, 2.7D-12, -6.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679159 1 Pt dxz 55 0.362099 2 F pz
27 0.358615 1 Pt dxz 59 0.308673 2 F pz
51 0.248948 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037272 1 Pt pz
12 -0.032883 1 Pt pz 20 0.027135 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502148D-01
MO Center= -1.3D-01, -2.8D-09, -1.4D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636076 1 Pt dzz 22 -0.561917 1 Pt dyy
30 0.342504 1 Pt dzz 28 -0.268928 1 Pt dyy
23 0.095857 1 Pt dyz 19 -0.087015 1 Pt dxx
36 0.083263 1 Pt dzz 34 -0.060597 1 Pt dyy
3 -0.056243 1 Pt s 29 0.048924 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.481027D-01
MO Center= 4.5D-01, 2.8D-09, -5.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.044062 1 Pt dxy 26 0.493331 1 Pt dxy
54 -0.299857 2 F py 58 -0.262773 2 F py
50 -0.206145 2 F py 32 0.111187 1 Pt dxy
14 -0.064119 1 Pt py 11 0.052397 1 Pt py
38 -0.045819 1 Pt fxxy 21 -0.041714 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469259D-01
MO Center= -1.4D-01, 1.0D-10, 5.1D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212414 1 Pt dyz 29 0.620363 1 Pt dyz
35 0.147656 1 Pt dyz 22 0.048507 1 Pt dyy
24 -0.048505 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200836D-01
MO Center= 4.4D-01, 9.0D-11, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032587 1 Pt dxz 27 0.504994 1 Pt dxz
55 -0.295723 2 F pz 59 -0.266680 2 F pz
51 -0.204091 2 F pz 33 0.124857 1 Pt dxz
15 -0.067869 1 Pt pz 12 0.054422 1 Pt pz
39 -0.042677 1 Pt fxxz 63 -0.042190 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130462D-01
MO Center= 2.1D-01, 4.1D-11, 2.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569015 1 Pt dxx 3 0.354390 1 Pt s
22 -0.355393 1 Pt dyy 28 -0.269623 1 Pt dyy
53 0.212453 2 F px 57 0.200718 2 F px
2 -0.189425 1 Pt s 25 0.171941 1 Pt dxx
30 -0.170639 1 Pt dzz 24 -0.162550 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145767D-01
MO Center= -5.7D-01, -1.1D-09, -1.2D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675781 1 Pt s 3 -0.493416 1 Pt s
60 -0.316496 2 F s 2 0.287205 1 Pt s
31 0.247279 1 Pt dxx 6 0.225583 1 Pt s
19 0.211612 1 Pt dxx 25 0.199948 1 Pt dxx
57 0.195396 2 F px 53 0.181107 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174089D-01
MO Center= -2.6D-01, -9.9D-11, -2.0D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908905 1 Pt pz 15 0.479894 1 Pt pz
12 -0.338350 1 Pt pz 9 -0.111417 1 Pt pz
21 0.108266 1 Pt dxz 39 -0.094440 1 Pt fxxz
55 -0.087736 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071991 1 Pt fyyz 46 -0.069217 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169682D-01
MO Center= -2.7D-01, -1.8D-09, -2.6D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904648 1 Pt py 14 0.478884 1 Pt py
11 -0.338280 1 Pt py 8 -0.111621 1 Pt py
20 0.105786 1 Pt dxy 32 -0.088011 1 Pt dxy
38 -0.087021 1 Pt fxxy 54 -0.085648 2 F py
43 -0.070731 1 Pt fyyy 45 -0.068639 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504774D-01
MO Center= 7.5D-02, 3.3D-09, 3.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210276 1 Pt px 6 0.628093 1 Pt s
60 -0.431747 2 F s 13 0.234096 1 Pt px
19 0.214063 1 Pt dxx 5 0.197720 1 Pt s
56 -0.197798 2 F s 10 -0.181281 1 Pt px
52 -0.174635 2 F s 4 -0.119213 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128704D-02
MO Center= -7.7D-01, 1.6D-10, 2.1D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223656 1 Pt s 4 -2.013215 1 Pt s
31 -1.577213 1 Pt dxx 5 1.497665 1 Pt s
34 -1.390261 1 Pt dyy 36 -1.386153 1 Pt dzz
25 -1.068530 1 Pt dxx 28 -1.046762 1 Pt dyy
30 -1.048364 1 Pt dzz 3 0.687597 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065369D-02
MO Center= 1.4D+00, 1.9D-09, 5.5D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017053 1 Pt s 61 1.334768 2 F px
60 -1.273680 2 F s 31 1.113537 1 Pt dxx
16 0.999870 1 Pt px 4 -0.562323 1 Pt s
25 -0.533626 1 Pt dxx 36 -0.519054 1 Pt dzz
34 -0.374397 1 Pt dyy 56 -0.369290 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323474D-02
MO Center= 5.7D-01, -1.9D-09, 1.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333023 1 Pt dxy 62 0.710733 2 F py
26 -0.395008 1 Pt dxy 58 -0.365736 2 F py
20 -0.358230 1 Pt dxy 17 -0.220478 1 Pt py
54 -0.103608 2 F py 50 -0.097057 2 F py
33 -0.053259 1 Pt dxz 63 -0.028396 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603127D-02
MO Center= -1.3D-01, -2.4D-10, 1.1D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008217 1 Pt dyy 36 -0.987092 1 Pt dzz
30 0.293432 1 Pt dzz 28 -0.282818 1 Pt dyy
22 -0.246255 1 Pt dyy 24 0.229128 1 Pt dzz
35 -0.159505 1 Pt dyz 5 -0.130805 1 Pt s
60 0.126946 2 F s 61 -0.121612 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627264D-02
MO Center= -1.4D-01, 1.3D-08, -1.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001212 1 Pt dyz 29 -0.579507 1 Pt dyz
23 -0.477169 1 Pt dyz 34 0.079988 1 Pt dyy
36 -0.079990 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.646632D-02
MO Center= 5.7D-01, -1.4D-08, -1.2D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336675 1 Pt dxz 63 0.714764 2 F pz
27 -0.411220 1 Pt dxz 59 -0.374954 2 F pz
21 -0.359207 1 Pt dxz 18 -0.220934 1 Pt pz
55 -0.102880 2 F pz 51 -0.097575 2 F pz
32 0.053405 1 Pt dxy 62 0.028557 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527078D-02
MO Center= 1.4D-01, 2.1D-09, 1.9D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332569 2 F s 16 -2.429655 1 Pt px
56 -2.175435 2 F s 61 -1.570277 2 F px
31 -1.197478 1 Pt dxx 6 -0.879092 1 Pt s
4 -0.852198 1 Pt s 34 -0.566103 1 Pt dyy
36 -0.545564 1 Pt dzz 30 -0.363554 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373326D-01
MO Center= 8.5D-01, -8.1D-10, -8.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446433 1 Pt s 31 -2.219926 1 Pt dxx
60 2.198425 2 F s 16 -1.567867 1 Pt px
4 -1.077886 1 Pt s 61 0.771567 2 F px
28 -0.630438 1 Pt dyy 30 -0.622761 1 Pt dzz
6 -0.467151 1 Pt s 57 -0.353102 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510301D-01
MO Center= 9.8D-01, -1.3D-10, -6.3D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468856 1 Pt dxy 62 -1.861992 2 F py
17 1.056601 1 Pt py 26 -0.426390 1 Pt dxy
20 -0.283764 1 Pt dxy 58 0.263261 2 F py
14 -0.224185 1 Pt py 11 0.105641 1 Pt py
33 -0.098645 1 Pt dxz 63 0.074397 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532947D-01
MO Center= 9.8D-01, -2.6D-11, 1.1D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477764 1 Pt dxz 63 -1.866249 2 F pz
18 1.052580 1 Pt pz 27 -0.442182 1 Pt dxz
21 -0.285644 1 Pt dxz 59 0.270460 2 F pz
15 -0.222994 1 Pt pz 12 0.105398 1 Pt pz
32 0.099001 1 Pt dxy 62 -0.074567 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, 1.6D-10, 2.0D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003691 1 Pt s 4 -7.755053 1 Pt s
6 6.738993 1 Pt s 34 -4.303062 1 Pt dyy
36 -4.295881 1 Pt dzz 31 -4.037702 1 Pt dxx
25 -3.579877 1 Pt dxx 28 -3.584314 1 Pt dyy
30 -3.587032 1 Pt dzz 3 0.847289 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355462D-01
MO Center= -9.5D-02, 7.8D-12, -9.9D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668850 1 Pt pz 12 -1.132900 1 Pt pz
18 -0.691187 1 Pt pz 44 -0.557273 1 Pt fyyz
39 -0.550125 1 Pt fxxz 46 -0.550474 1 Pt fzzz
33 0.345297 1 Pt dxz 63 -0.228657 2 F pz
9 -0.186957 1 Pt pz 14 0.106629 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359448D-01
MO Center= -9.1D-02, -2.7D-10, 3.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661956 1 Pt py 11 -1.130462 1 Pt py
17 -0.687648 1 Pt py 43 -0.554054 1 Pt fyyy
45 -0.549325 1 Pt fyzz 38 -0.529490 1 Pt fxxy
32 0.351142 1 Pt dxy 62 -0.234958 2 F py
8 -0.186990 1 Pt py 15 -0.106354 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429107D-01
MO Center= 1.3D-02, 1.9D-10, 1.9D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716498 2 F s 13 -3.681899 1 Pt px
31 -2.228822 1 Pt dxx 61 -1.764332 2 F px
16 -1.606379 1 Pt px 10 1.408622 1 Pt px
4 -1.014312 1 Pt s 56 -0.803902 2 F s
37 0.751324 1 Pt fxxx 30 -0.590408 1 Pt dzz
Vector 33 Occ=0.000000D+00 E= 8.158405D-01
MO Center= -3.9D-02, -1.5D-09, -1.4D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.185686 1 Pt s 4 -19.469077 1 Pt s
25 -10.293097 1 Pt dxx 28 -10.024516 1 Pt dyy
30 -10.011446 1 Pt dzz 31 -5.845964 1 Pt dxx
34 -5.798276 1 Pt dyy 36 -5.805294 1 Pt dzz
6 5.516432 1 Pt s 3 3.972289 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.885030D-01
MO Center= 6.5D-01, -2.4D-09, 7.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.468404 1 Pt fxxy 26 1.020262 1 Pt dxy
58 0.896744 2 F py 20 -0.802039 1 Pt dxy
54 -0.488355 2 F py 62 -0.476404 2 F py
32 -0.468517 1 Pt dxy 71 -0.327854 2 F dxy
14 -0.319766 1 Pt py 45 -0.292745 1 Pt fyzz
Vector 35 Occ=0.000000D+00 E= 9.018020D-01
MO Center= 6.6D-01, -9.1D-11, -2.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.458488 1 Pt fxxz 27 1.004638 1 Pt dxz
59 0.893609 2 F pz 21 -0.801003 1 Pt dxz
55 -0.492056 2 F pz 63 -0.474528 2 F pz
33 -0.454762 1 Pt dxz 72 -0.329077 2 F dxz
46 -0.285091 1 Pt fzzz 15 -0.282546 1 Pt pz
Vector 36 Occ=0.000000D+00 E= 1.023479D+00
MO Center= -8.1D-02, -1.3D-09, -2.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.826194 2 F s 60 -1.614355 2 F s
31 1.193330 1 Pt dxx 25 -1.158800 1 Pt dxx
13 -1.147492 1 Pt px 4 1.043682 1 Pt s
5 -1.039089 1 Pt s 37 1.021945 1 Pt fxxx
57 -0.975922 2 F px 30 0.866792 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.025873D+00
MO Center= 1.6D+00, -1.1D-09, -1.8D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.630246 1 Pt s 56 5.208893 2 F s
4 -4.452310 1 Pt s 60 -3.500103 2 F s
30 -2.587105 1 Pt dzz 28 -2.417163 1 Pt dyy
6 2.297193 1 Pt s 25 -1.913458 1 Pt dxx
52 -1.868833 2 F s 34 -1.348962 1 Pt dyy
Vector 38 Occ=0.000000D+00 E= 1.049650D+00
MO Center= -1.8D-01, -1.4D-10, 3.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.520128 1 Pt dyy 30 -1.325304 1 Pt dzz
22 -0.959725 1 Pt dyy 24 0.909080 1 Pt dzz
36 0.737084 1 Pt dzz 34 -0.640300 1 Pt dyy
5 -0.306101 1 Pt s 40 -0.291828 1 Pt fxyy
56 -0.250997 2 F s 42 0.244179 1 Pt fxzz
Vector 39 Occ=0.000000D+00 E= 1.050872D+00
MO Center= -1.8D-01, -1.7D-10, 1.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.854232 1 Pt dyz 23 -1.875588 1 Pt dyz
35 -1.381267 1 Pt dyz 41 -0.512735 1 Pt fxyz
28 0.113819 1 Pt dyy 30 -0.113875 1 Pt dzz
22 -0.074805 1 Pt dyy 24 0.074819 1 Pt dzz
34 -0.055108 1 Pt dyy 36 0.055082 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.064854D+00
MO Center= -6.5D-02, -3.1D-09, 4.5D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.889992 1 Pt fxyy 42 -1.891916 1 Pt fxzz
5 -0.421676 1 Pt s 28 0.335010 1 Pt dyy
41 -0.304084 1 Pt fxyz 4 0.243040 1 Pt s
36 0.155616 1 Pt dzz 22 -0.147743 1 Pt dyy
13 -0.121694 1 Pt px 31 0.097645 1 Pt dxx
Vector 41 Occ=0.000000D+00 E= 1.066061D+00
MO Center= -6.7D-02, -4.3D-10, 1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.789188 1 Pt fxyz 29 0.376489 1 Pt dyz
23 -0.234572 1 Pt dyz 35 -0.196144 1 Pt dyz
74 0.193942 2 F dyz 40 0.152317 1 Pt fxyy
42 -0.152318 1 Pt fxzz
Vector 42 Occ=0.000000D+00 E= 1.068868D+00
MO Center= -3.5D-01, 1.4D-08, -1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.416563 1 Pt dxy 32 -1.594950 1 Pt dxy
20 -1.498071 1 Pt dxy 38 -1.490188 1 Pt fxxy
45 0.707535 1 Pt fyzz 62 0.381027 2 F py
17 -0.221488 1 Pt py 43 0.197199 1 Pt fyyy
71 0.108418 2 F dxy 27 -0.096526 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.082316D+00
MO Center= -3.3D-01, 1.1D-09, 5.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.275663 1 Pt dxz 33 -1.493115 1 Pt dxz
21 -1.422906 1 Pt dxz 39 -1.376156 1 Pt fxxz
46 0.611332 1 Pt fzzz 44 -0.550131 1 Pt fyyz
63 0.347588 2 F pz 18 -0.199880 1 Pt pz
45 0.117727 1 Pt fyzz 72 0.101581 2 F dxz
Vector 44 Occ=0.000000D+00 E= 1.095042D+00
MO Center= -1.5D-01, -1.0D-09, 3.8D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.272855 1 Pt fyzz 43 -0.823822 1 Pt fyyy
26 -0.408202 1 Pt dxy 44 0.282041 1 Pt fyyz
32 0.271425 1 Pt dxy 38 0.251681 1 Pt fxxy
20 0.247084 1 Pt dxy 62 -0.092318 2 F py
46 -0.091346 1 Pt fzzz 17 0.046254 1 Pt py
Vector 45 Occ=0.000000D+00 E= 1.096300D+00
MO Center= -1.7D-01, -1.2D-10, 3.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.307701 1 Pt fyyz 27 0.914301 1 Pt dxz
46 -0.607508 1 Pt fzzz 33 -0.602727 1 Pt dxz
21 -0.564194 1 Pt dxz 39 -0.563927 1 Pt fxxz
45 -0.258799 1 Pt fyzz 63 0.173420 2 F pz
43 0.092747 1 Pt fyyy 18 -0.091803 1 Pt pz
Vector 46 Occ=0.000000D+00 E= 1.203477D+00
MO Center= 1.4D+00, -4.2D-09, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.524039 2 F py 26 -1.351409 1 Pt dxy
62 -1.116402 2 F py 38 -1.081777 1 Pt fxxy
32 0.936864 1 Pt dxy 20 0.716285 1 Pt dxy
54 -0.629258 2 F py 71 0.440666 2 F dxy
17 0.337334 1 Pt py 43 0.262449 1 Pt fyyy
Vector 47 Occ=0.000000D+00 E= 1.207183D+00
MO Center= 1.3D+00, 9.1D-10, -1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.622954 1 Pt s 4 -2.475827 1 Pt s
57 1.915807 2 F px 56 -1.554052 2 F s
25 -1.296406 1 Pt dxx 6 1.174406 1 Pt s
34 -1.160320 1 Pt dyy 36 -1.141035 1 Pt dzz
13 1.122405 1 Pt px 61 -0.944727 2 F px
Vector 48 Occ=0.000000D+00 E= 1.216101D+00
MO Center= 1.4D+00, -6.3D-11, -2.0D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.521985 2 F pz 27 -1.345863 1 Pt dxz
63 -1.109851 2 F pz 39 -1.072158 1 Pt fxxz
33 0.929428 1 Pt dxz 21 0.718683 1 Pt dxz
55 -0.632623 2 F pz 72 0.442149 2 F dxz
18 0.337086 1 Pt pz 44 0.307320 1 Pt fyyz
Vector 49 Occ=0.000000D+00 E= 1.371162D+00
MO Center= 5.2D-01, -2.5D-09, -2.6D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.813300 1 Pt s 4 -4.933312 1 Pt s
56 -4.032882 2 F s 60 3.552935 2 F s
28 -3.305047 1 Pt dyy 30 -3.281421 1 Pt dzz
31 -2.526478 1 Pt dxx 36 -1.303912 1 Pt dzz
34 -1.291610 1 Pt dyy 61 -1.166673 2 F px
Vector 50 Occ=0.000000D+00 E= 1.759391D+00
MO Center= 1.7D+00, -4.1D-11, -2.8D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712543 2 F dyz 41 -0.545500 1 Pt fxyz
29 -0.105135 1 Pt dyz 23 0.080129 1 Pt dyz
35 -0.075752 1 Pt dyz 73 0.067693 2 F dyy
75 -0.067720 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.759403D+00
MO Center= 1.7D+00, -3.6D-11, -3.3D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.870205 2 F dyy 75 -0.842246 2 F dzz
40 -0.295371 1 Pt fxyy 42 0.248941 1 Pt fxzz
74 -0.135406 2 F dyz 28 -0.085145 1 Pt dyy
5 0.082009 1 Pt s 56 -0.076859 2 F s
34 -0.049932 1 Pt dyy 22 0.045132 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 1.984611D+00
MO Center= 8.6D-01, 3.6D-10, -1.5D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.229997 1 Pt fxxy 14 2.093018 1 Pt py
71 -1.369757 2 F dxy 43 -1.195946 1 Pt fyyy
45 -1.200335 1 Pt fyzz 26 -0.802597 1 Pt dxy
20 0.377177 1 Pt dxy 11 -0.334363 1 Pt py
8 0.284377 1 Pt py 32 0.207359 1 Pt dxy
Vector 53 Occ=0.000000D+00 E= 1.998253D+00
MO Center= 8.0D-01, 2.1D-11, 5.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.306165 1 Pt fxxz 15 2.248683 1 Pt pz
72 -1.323425 2 F dxz 44 -1.290236 1 Pt fyyz
46 -1.293068 1 Pt fzzz 27 -0.773648 1 Pt dxz
12 -0.366287 1 Pt pz 21 0.365260 1 Pt dxz
9 0.300120 1 Pt pz 33 0.201056 1 Pt dxz
Vector 54 Occ=0.000000D+00 E= 2.094045D+00
MO Center= 3.6D-01, 1.8D-09, -6.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.829630 1 Pt py 43 -2.404978 1 Pt fyyy
45 -2.399285 1 Pt fyzz 38 -1.546408 1 Pt fxxy
71 1.028130 2 F dxy 11 -0.795453 1 Pt py
26 0.594226 1 Pt dxy 8 0.385987 1 Pt py
17 -0.301139 1 Pt py 20 -0.283273 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.096992D+00
MO Center= 4.2D-01, 7.6D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.738566 1 Pt pz 44 -2.355590 1 Pt fyyz
46 -2.346501 1 Pt fzzz 39 -1.464768 1 Pt fxxz
72 1.087330 2 F dxz 12 -0.779450 1 Pt pz
27 0.628066 1 Pt dxz 9 0.374642 1 Pt pz
21 -0.299339 1 Pt dxz 18 -0.293440 1 Pt pz
Vector 56 Occ=0.000000D+00 E= 2.309516D+00
MO Center= -2.2D-01, -2.5D-11, -2.4D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.751719 1 Pt px 5 5.702882 1 Pt s
42 -3.731827 1 Pt fxzz 40 -3.712384 1 Pt fxyy
37 -2.817762 1 Pt fxxx 60 -2.022171 2 F s
10 -1.655856 1 Pt px 28 -1.615266 1 Pt dyy
30 -1.613439 1 Pt dzz 4 -1.032616 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.458564D+00
MO Center= 3.3D-02, -4.7D-10, -4.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.859518 1 Pt s 25 -6.247401 1 Pt dxx
28 -6.083007 1 Pt dyy 30 -6.081079 1 Pt dzz
3 -4.256734 1 Pt s 31 -2.468362 1 Pt dxx
34 -2.306010 1 Pt dyy 36 -2.306999 1 Pt dzz
6 1.732371 1 Pt s 4 -1.436962 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.776729D+00
MO Center= 1.2D+00, -2.8D-12, -8.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.115000 2 F s 25 -2.727520 1 Pt dxx
5 2.447948 1 Pt s 13 -1.992957 1 Pt px
57 -1.929040 2 F px 40 1.109348 1 Pt fxyy
42 1.110755 1 Pt fxzz 60 -1.068492 2 F s
52 -1.019488 2 F s 75 -0.960450 2 F dzz
Vector 59 Occ=0.000000D+00 E= 3.745868D+00
MO Center= 1.7D+00, 7.1D-11, 6.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.592731 2 F s 60 -2.817511 2 F s
73 -2.197738 2 F dyy 75 -2.199431 2 F dzz
70 -2.031824 2 F dxx 16 0.684382 1 Pt px
6 0.573437 1 Pt s 61 0.571253 2 F px
48 -0.417052 2 F s 57 -0.395956 2 F px
Vector 60 Occ=0.000000D+00 E= 6.042498D+00
MO Center= 1.7D+00, -3.5D-11, 3.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.522398 2 F py 50 -1.259455 2 F py
58 -0.923164 2 F py 62 0.437681 2 F py
26 0.178711 1 Pt dxy 32 -0.137221 1 Pt dxy
17 -0.118550 1 Pt py 14 0.096579 1 Pt py
38 0.078888 1 Pt fxxy 55 -0.060826 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.065815D+00
MO Center= 1.7D+00, -3.0D-12, -3.4D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.521405 2 F pz 51 -1.259799 2 F pz
59 -0.921149 2 F pz 63 0.436495 2 F pz
27 0.178148 1 Pt dxz 33 -0.136784 1 Pt dxz
18 -0.118198 1 Pt pz 15 0.096078 1 Pt pz
39 0.078753 1 Pt fxxz 54 0.060786 2 F py
Vector 62 Occ=0.000000D+00 E= 6.146583D+00
MO Center= 1.7D+00, 7.4D-12, 1.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.465144 1 Pt s 53 -1.588423 2 F px
49 1.266927 2 F px 57 1.132664 2 F px
4 -0.955258 1 Pt s 28 -0.726031 1 Pt dyy
30 -0.726296 1 Pt dzz 56 -0.707017 2 F s
25 -0.654814 1 Pt dxx 34 -0.517098 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.781539D+00
MO Center= 1.7D+00, -4.2D-12, -4.2D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.987250 2 F dyy 69 -0.955039 2 F dzz
73 -0.464823 2 F dyy 75 0.442352 2 F dzz
68 -0.155451 2 F dyz 74 0.072606 2 F dyz
40 0.048266 1 Pt fxyy 64 -0.027464 2 F dxx
13 -0.026209 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.781882D+00
MO Center= 1.7D+00, -4.2D-12, -4.5D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942901 2 F dyz 74 -0.907448 2 F dyz
67 0.077750 2 F dyy 69 -0.077750 2 F dzz
41 0.072353 1 Pt fxyz 73 -0.036314 2 F dyy
75 0.036314 2 F dzz 35 0.036121 1 Pt dyz
Vector 65 Occ=0.000000D+00 E= 8.865878D+00
MO Center= 1.7D+00, -2.8D-12, 3.5D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960873 2 F dxy 71 -0.996364 2 F dxy
26 -0.219422 1 Pt dxy 14 -0.193878 1 Pt py
38 -0.143036 1 Pt fxxy 43 0.115590 1 Pt fyyy
45 0.115467 1 Pt fyzz 66 -0.078345 2 F dxz
20 0.076097 1 Pt dxy 11 0.065568 1 Pt py
Vector 66 Occ=0.000000D+00 E= 8.888590D+00
MO Center= 1.7D+00, 1.9D-12, -2.1D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960892 2 F dxz 72 -0.995141 2 F dxz
27 -0.219046 1 Pt dxz 15 -0.193105 1 Pt pz
39 -0.143210 1 Pt fxxz 44 0.115233 1 Pt fyyz
46 0.115088 1 Pt fzzz 65 0.078345 2 F dxy
21 0.076000 1 Pt dxz 12 0.065338 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.301627D+00
MO Center= 1.7D+00, -2.7D-12, -2.0D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236975 2 F s 64 -1.160019 2 F dxx
13 -0.994961 1 Pt px 25 -0.894441 1 Pt dxx
57 -0.744386 2 F px 70 0.624347 2 F dxx
4 0.619597 1 Pt s 75 -0.615927 2 F dzz
69 0.612552 2 F dzz 73 -0.593750 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.303606D+01
MO Center= -1.4D-01, 7.0D-12, 7.0D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.302031 1 Pt s 3 -13.838717 1 Pt s
19 -11.310759 1 Pt dxx 22 -11.327385 1 Pt dyy
24 -11.327794 1 Pt dzz 2 -6.324075 1 Pt s
5 2.854548 1 Pt s 1 2.400708 1 Pt s
25 -1.090047 1 Pt dxx 28 -1.057110 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.245525D+01
MO Center= 1.7D+00, -8.7D-11, -8.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552391 2 F s 56 4.905493 2 F s
64 -3.351906 2 F dxx 67 -3.340553 2 F dyy
69 -3.341301 2 F dzz 73 -2.635695 2 F dyy
75 -2.635332 2 F dzz 70 -2.608394 2 F dxx
48 -2.102860 2 F s 60 -1.769619 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953839D+01
MO Center= -1.4D-01, -5.2D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321592 1 Pt py 8 -3.258565 1 Pt py
43 -2.747202 1 Pt fyyy 45 -2.747196 1 Pt fyzz
38 -2.733354 1 Pt fxxy 14 2.442994 1 Pt py
12 -0.172740 1 Pt pz 17 -0.135292 1 Pt py
9 0.130249 1 Pt pz 44 0.109810 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.954500D+01
MO Center= -1.4D-01, -2.4D-13, -5.8D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321577 1 Pt pz 9 -3.258601 1 Pt pz
44 -2.747130 1 Pt fyyz 46 -2.747134 1 Pt fzzz
39 -2.733214 1 Pt fxxz 15 2.442902 1 Pt pz
11 0.172739 1 Pt py 18 -0.135289 1 Pt pz
8 -0.130250 1 Pt py 43 -0.109806 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.058268D+01
MO Center= -1.4D-01, 1.2D-13, 2.2D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191539 1 Pt px 7 -3.275468 1 Pt px
13 3.131993 1 Pt px 37 -3.015269 1 Pt fxxx
40 -3.026386 1 Pt fxyy 42 -3.026339 1 Pt fxzz
60 -0.846600 2 F s 5 0.540204 1 Pt s
31 0.352356 1 Pt dxx 61 0.330213 2 F px
Vector 73 Occ=0.000000D+00 E= 7.973798D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.945686 1 Pt s 2 -9.879892 1 Pt s
19 -9.557139 1 Pt dxx 22 -9.562728 1 Pt dyy
24 -9.562727 1 Pt dzz 3 -8.942828 1 Pt s
1 4.698077 1 Pt s 5 -0.459807 1 Pt s
6 -0.134390 1 Pt s 31 0.106109 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.380456D+01
MO Center= 1.7D+00, -1.5D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118124 2 F s 48 -4.116358 2 F s
56 4.043174 2 F s 47 2.739542 2 F s
64 -2.009608 2 F dxx 67 -1.999984 2 F dyy
69 -1.999971 2 F dzz 73 -1.956134 2 F dyy
75 -1.956119 2 F dzz 70 -1.927441 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007761D+02
MO Center= -1.4D-01, -3.9D-15, -4.1D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478342 1 Pt s 2 -4.539387 1 Pt s
19 -3.861854 1 Pt dxx 22 -3.863905 1 Pt dyy
24 -3.863905 1 Pt dzz 3 -3.486637 1 Pt s
1 3.408562 1 Pt s 5 -0.282174 1 Pt s
28 0.073791 1 Pt dyy 30 0.073790 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.505104D+01
MO Center= 1.7D+00, 5.0D-14, 5.7D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548907 2 F s 48 0.468191 2 F s
Vector 2 Occ=1.000000D+00 E=-4.307764D+00
MO Center= -1.4D-01, 7.2D-12, 5.5D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006892 1 Pt s 2 -0.905370 1 Pt s
4 0.365997 1 Pt s 1 0.306660 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.550824D+00
MO Center= -1.3D-01, -3.5D-12, -5.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491202 1 Pt px 7 0.455617 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529158D+00
MO Center= -1.4D-01, 5.7D-12, 1.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494783 1 Pt pz 9 0.457517 1 Pt pz
15 0.110724 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528569D+00
MO Center= -1.4D-01, 1.8D-11, 1.0D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493844 1 Pt py 8 0.457371 1 Pt py
14 0.112563 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446779D+00
MO Center= 1.6D+00, 2.6D-10, 2.6D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596376 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093030 1 Pt s 10 -0.067578 1 Pt px
25 0.061415 1 Pt dxx 5 -0.059117 1 Pt s
4 0.056300 1 Pt s 19 0.052011 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666656D-01
MO Center= 1.3D+00, -7.6D-12, -1.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381379 2 F px 57 0.307335 2 F px
19 -0.303995 1 Pt dxx 49 0.257786 2 F px
25 -0.246984 1 Pt dxx 3 0.208978 1 Pt s
22 0.207600 1 Pt dyy 52 0.136887 2 F s
24 0.133467 1 Pt dzz 4 -0.120684 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.306035D-01
MO Center= 1.1D+00, -4.2D-12, -6.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633821 1 Pt dxz 55 0.370705 2 F pz
27 0.336890 1 Pt dxz 59 0.323245 2 F pz
51 0.255428 2 F pz 33 0.075750 1 Pt dxz
72 -0.040621 2 F dxz 15 0.035284 1 Pt pz
12 -0.033379 1 Pt pz 39 0.030039 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922629D-01
MO Center= 1.2D+00, -6.6D-10, -8.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528878 1 Pt dxy 54 0.383535 2 F py
58 0.349164 2 F py 26 0.301906 1 Pt dxy
50 0.263141 2 F py 32 0.076517 1 Pt dxy
14 0.061958 1 Pt py 11 -0.050005 1 Pt py
71 -0.047055 2 F dxy 38 0.042050 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094818D-01
MO Center= -1.4D-01, -2.6D-10, 2.1D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214794 1 Pt dyz 29 0.608326 1 Pt dyz
35 0.164437 1 Pt dyz 22 0.048639 1 Pt dyy
24 -0.048634 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075518D-01
MO Center= -1.0D-01, 2.5D-10, -1.0D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650877 1 Pt dyy 24 -0.516100 1 Pt dzz
28 0.352859 1 Pt dyy 30 -0.232400 1 Pt dzz
19 -0.145568 1 Pt dxx 34 0.100895 1 Pt dyy
3 -0.099645 1 Pt s 23 -0.093447 1 Pt dyz
53 -0.068156 2 F px 57 -0.067085 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991357D-01
MO Center= 3.7D-01, 2.8D-10, 6.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055894 1 Pt dxz 27 0.519083 1 Pt dxz
55 -0.279684 2 F pz 59 -0.255366 2 F pz
51 -0.193025 2 F pz 33 0.138986 1 Pt dxz
15 -0.064745 1 Pt pz 12 0.052081 1 Pt pz
63 -0.046906 2 F pz 20 0.042187 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733744D-01
MO Center= 2.3D-01, 1.8D-10, -1.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076541 1 Pt dxy 26 0.556404 1 Pt dxy
54 -0.244750 2 F py 58 -0.234352 2 F py
32 0.191176 1 Pt dxy 50 -0.168287 2 F py
62 -0.060766 2 F py 14 -0.058791 1 Pt py
11 0.050438 1 Pt py 21 -0.043012 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625163D-01
MO Center= 3.2D-03, -1.9D-10, -4.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521618 1 Pt dxx 24 -0.403258 1 Pt dzz
3 0.368470 1 Pt s 30 -0.277354 1 Pt dzz
5 -0.271162 1 Pt s 2 -0.213780 1 Pt s
25 0.194297 1 Pt dxx 57 0.132127 2 F px
53 0.126799 2 F px 28 -0.117088 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807163D-01
MO Center= -5.8D-01, -9.0D-10, -5.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671657 1 Pt s 3 -0.402372 1 Pt s
60 -0.339580 2 F s 19 0.293726 1 Pt dxx
31 0.279232 1 Pt dxx 6 0.262014 1 Pt s
2 0.242491 1 Pt s 57 0.216646 2 F px
25 0.213169 1 Pt dxx 53 0.195132 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002222D-01
MO Center= -2.5D-01, -2.3D-09, 1.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932114 1 Pt py 14 0.411411 1 Pt py
11 -0.306255 1 Pt py 20 0.118731 1 Pt dxy
8 -0.104340 1 Pt py 54 -0.097108 2 F py
58 -0.081593 2 F py 38 -0.078801 1 Pt fxxy
62 -0.073621 2 F py 50 -0.063997 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985544D-01
MO Center= -2.7D-01, -1.3D-10, -2.3D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926556 1 Pt pz 15 0.400945 1 Pt pz
12 -0.302314 1 Pt pz 21 0.115044 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103315 1 Pt dxz
55 -0.088469 2 F pz 59 -0.068744 2 F pz
46 -0.061324 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387794D-01
MO Center= 2.2D-01, 4.3D-09, 3.8D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284483 1 Pt px 6 0.766848 1 Pt s
60 -0.556201 2 F s 5 0.281194 1 Pt s
19 0.227398 1 Pt dxx 13 0.205692 1 Pt px
56 -0.194606 2 F s 52 -0.181286 2 F s
4 -0.169159 1 Pt s 10 -0.159908 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276198D-02
MO Center= -8.3D-01, -1.5D-10, -2.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341018 1 Pt s 4 -2.134453 1 Pt s
5 1.690543 1 Pt s 31 -1.672593 1 Pt dxx
34 -1.479800 1 Pt dyy 36 -1.485390 1 Pt dzz
25 -1.135238 1 Pt dxx 28 -1.111372 1 Pt dyy
30 -1.110258 1 Pt dzz 3 0.705907 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162733D-02
MO Center= 1.5D+00, 1.1D-09, 2.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050770 1 Pt s 61 1.334943 2 F px
60 -1.068445 2 F s 31 1.033014 1 Pt dxx
16 0.838848 1 Pt px 4 -0.576672 1 Pt s
34 -0.561509 1 Pt dyy 25 -0.558102 1 Pt dxx
56 -0.398933 2 F s 57 -0.309527 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162176D-02
MO Center= 6.4D-01, 2.5D-10, -3.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273054 1 Pt dxz 63 0.764227 2 F pz
27 -0.409800 1 Pt dxz 59 -0.384813 2 F pz
21 -0.349323 1 Pt dxz 18 -0.234641 1 Pt pz
55 -0.105468 2 F pz 51 -0.099791 2 F pz
32 0.050864 1 Pt dxy 15 -0.046500 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580032D-02
MO Center= 6.8D-01, -2.1D-09, 1.3D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224576 1 Pt dxy 62 0.805098 2 F py
26 -0.423886 1 Pt dxy 58 -0.397678 2 F py
20 -0.355398 1 Pt dxy 17 -0.259112 1 Pt py
54 -0.107157 2 F py 50 -0.101079 2 F py
14 -0.054872 1 Pt py 33 -0.048927 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765638D-02
MO Center= -1.4D-01, -3.4D-10, -9.8D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006444 1 Pt dyz 29 -0.596417 1 Pt dyz
23 -0.476423 1 Pt dyz 34 0.080261 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931099D-02
MO Center= -1.0D-01, -1.5D-10, -6.4D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017356 1 Pt dzz 34 0.968451 1 Pt dyy
28 -0.308118 1 Pt dyy 30 0.286982 1 Pt dzz
24 0.256423 1 Pt dzz 5 0.254003 1 Pt s
22 -0.218141 1 Pt dyy 61 0.217120 2 F px
35 -0.158868 1 Pt dyz 60 -0.155646 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046172D-01
MO Center= 2.1D-01, 1.5D-09, 1.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489444 2 F s 16 -2.492238 1 Pt px
56 -2.190376 2 F s 61 -1.605336 2 F px
31 -1.194354 1 Pt dxx 6 -1.079516 1 Pt s
4 -0.686451 1 Pt s 36 -0.442457 1 Pt dzz
34 -0.429669 1 Pt dyy 28 -0.287332 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457610D-01
MO Center= 7.3D-01, -7.3D-10, -6.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507335 1 Pt s 31 -2.287490 1 Pt dxx
60 2.130187 2 F s 16 -1.544006 1 Pt px
4 -1.124282 1 Pt s 61 0.748856 2 F px
30 -0.666266 1 Pt dzz 28 -0.650745 1 Pt dyy
6 -0.385750 1 Pt s 57 -0.334784 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579439D-01
MO Center= 9.3D-01, -1.0D-11, 3.3D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519885 1 Pt dxz 63 -1.853487 2 F pz
18 1.042931 1 Pt pz 27 -0.462503 1 Pt dxz
21 -0.294469 1 Pt dxz 59 0.265281 2 F pz
15 -0.184007 1 Pt pz 32 0.100685 1 Pt dxy
12 0.087650 1 Pt pz 62 -0.074058 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622836D-01
MO Center= 8.9D-01, 1.9D-10, 2.8D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554744 1 Pt dxy 62 -1.841408 2 F py
17 1.025553 1 Pt py 26 -0.496267 1 Pt dxy
20 -0.313971 1 Pt dxy 58 0.266765 2 F py
14 -0.178483 1 Pt py 33 -0.102078 1 Pt dxz
11 0.085673 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094835D-01
MO Center= -2.9D-01, 1.3D-10, 7.0D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374418 1 Pt s 4 -7.965701 1 Pt s
6 6.683665 1 Pt s 34 -4.341325 1 Pt dyy
36 -4.354386 1 Pt dzz 31 -4.055947 1 Pt dxx
25 -3.676737 1 Pt dxx 28 -3.669696 1 Pt dyy
30 -3.664363 1 Pt dzz 3 0.885078 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588171D-01
MO Center= -1.2D-01, 4.8D-11, -2.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698378 1 Pt py 11 -1.143701 1 Pt py
17 -0.691573 1 Pt py 45 -0.573801 1 Pt fyzz
43 -0.565021 1 Pt fyyy 38 -0.549387 1 Pt fxxy
32 0.315835 1 Pt dxy 8 -0.186916 1 Pt py
62 -0.184782 2 F py 15 -0.107814 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623727D-01
MO Center= -1.1D-01, 6.9D-12, -2.6D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697751 1 Pt pz 12 -1.143837 1 Pt pz
18 -0.678291 1 Pt pz 46 -0.579118 1 Pt fzzz
44 -0.564158 1 Pt fyyz 39 -0.514987 1 Pt fxxz
33 0.331372 1 Pt dxz 63 -0.202639 2 F pz
9 -0.187061 1 Pt pz 14 0.107789 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634117D-01
MO Center= -7.5D-03, 2.2D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638708 2 F s 13 -3.728814 1 Pt px
31 -2.251608 1 Pt dxx 61 -1.724441 2 F px
16 -1.574465 1 Pt px 10 1.427555 1 Pt px
4 -1.126202 1 Pt s 56 -0.779856 2 F s
37 0.762359 1 Pt fxxx 28 -0.655291 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.286879D-01
MO Center= -4.2D-02, -1.3D-09, -1.3D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.241982 1 Pt s 4 -19.429260 1 Pt s
25 -10.292345 1 Pt dxx 28 -10.042210 1 Pt dyy
30 -10.059380 1 Pt dzz 31 -5.833626 1 Pt dxx
34 -5.779805 1 Pt dyy 36 -5.770503 1 Pt dzz
6 5.477241 1 Pt s 3 3.948521 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.199524D-01
MO Center= 6.9D-01, -7.3D-11, -1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.369398 1 Pt fxxz 27 1.090466 1 Pt dxz
59 0.931409 2 F pz 21 -0.861184 1 Pt dxz
33 -0.518364 1 Pt dxz 55 -0.511254 2 F pz
63 -0.475366 2 F pz 15 -0.355007 1 Pt pz
72 -0.321657 2 F dxz 44 -0.273609 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 9.286317D-01
MO Center= 7.0D-01, -8.2D-10, 7.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.327472 1 Pt fxxy 26 1.092358 1 Pt dxy
58 0.931392 2 F py 20 -0.880105 1 Pt dxy
32 -0.520879 1 Pt dxy 54 -0.521577 2 F py
62 -0.471853 2 F py 71 -0.326097 2 F dxy
14 -0.301127 1 Pt py 43 -0.248994 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.037552D+00
MO Center= 1.6D+00, -3.4D-09, -2.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.078355 1 Pt s 56 5.389463 2 F s
4 -4.131706 1 Pt s 60 -3.665690 2 F s
28 -2.374591 1 Pt dyy 6 2.245356 1 Pt s
30 -2.222215 1 Pt dzz 52 -1.924169 2 F s
25 -1.882639 1 Pt dxx 36 -1.274807 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.069411D+00
MO Center= -2.6D-02, 5.9D-10, -2.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.720106 2 F s 5 1.693747 1 Pt s
28 -1.472960 1 Pt dyy 60 1.433658 2 F s
4 -1.410215 1 Pt s 31 -1.206961 1 Pt dxx
13 1.199916 1 Pt px 57 1.065335 2 F px
25 0.944651 1 Pt dxx 37 -0.939380 1 Pt fxxx
Vector 38 Occ=0.000000D+00 E= 1.073625D+00
MO Center= -1.4D-01, 1.0D-10, -6.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.877873 1 Pt dyz 23 -1.888717 1 Pt dyz
35 -1.385606 1 Pt dyz 28 0.115193 1 Pt dyy
30 -0.115295 1 Pt dzz 22 -0.075615 1 Pt dyy
24 0.075651 1 Pt dzz 34 -0.055495 1 Pt dyy
36 0.055478 1 Pt dzz 74 0.053671 2 F dyz
Vector 39 Occ=0.000000D+00 E= 1.076709D+00
MO Center= -1.0D-01, -6.6D-10, 4.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.740649 1 Pt dzz 24 -1.022984 1 Pt dzz
28 -0.942151 1 Pt dyy 5 -0.827802 1 Pt s
22 0.739687 1 Pt dyy 34 0.722392 1 Pt dyy
4 0.639413 1 Pt s 36 -0.568523 1 Pt dzz
13 -0.474452 1 Pt px 57 -0.455332 2 F px
Vector 40 Occ=0.000000D+00 E= 1.107777D+00
MO Center= -1.1D-01, -8.2D-08, 2.9D-09, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.820010 1 Pt fxyz 74 0.200702 2 F dyz
40 0.152684 1 Pt fxyy 42 -0.152681 1 Pt fxzz
Vector 41 Occ=0.000000D+00 E= 1.107881D+00
MO Center= -3.4D-01, 8.3D-08, 8.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.376468 1 Pt dxz 33 -1.558280 1 Pt dxz
39 -1.493958 1 Pt fxxz 21 -1.475002 1 Pt dxz
44 0.869374 1 Pt fyyz 63 0.425539 2 F pz
18 -0.234165 1 Pt pz 46 0.125709 1 Pt fzzz
72 0.114030 2 F dxz 15 0.110961 1 Pt pz
Vector 42 Occ=0.000000D+00 E= 1.111260D+00
MO Center= -1.1D-01, -5.3D-10, -3.4D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.920045 1 Pt fxzz 40 1.898071 1 Pt fxyy
41 -0.305214 1 Pt fxyz 73 0.112435 2 F dyy
5 0.111390 1 Pt s 13 0.094971 1 Pt px
75 -0.089101 2 F dzz 56 -0.074370 2 F s
4 -0.069277 1 Pt s 28 -0.047061 1 Pt dyy
Vector 43 Occ=0.000000D+00 E= 1.124354D+00
MO Center= -3.1D-01, 5.0D-09, -1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.147159 1 Pt dxy 32 -1.399973 1 Pt dxy
20 -1.343349 1 Pt dxy 38 -1.332694 1 Pt fxxy
45 -0.817902 1 Pt fyzz 43 0.675372 1 Pt fyyy
62 0.382739 2 F py 17 -0.203578 1 Pt py
44 -0.146916 1 Pt fyyz 71 0.108444 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.137490D+00
MO Center= -1.5D-01, 2.4D-11, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.227195 1 Pt fyyz 46 -0.819531 1 Pt fzzz
27 -0.605444 1 Pt dxz 33 0.398477 1 Pt dxz
21 0.366722 1 Pt dxz 39 0.360664 1 Pt fxxz
45 -0.277794 1 Pt fyzz 63 -0.157028 2 F pz
59 0.101387 2 F pz 43 0.089489 1 Pt fyyy
Vector 45 Occ=0.000000D+00 E= 1.138926D+00
MO Center= -1.9D-01, 4.2D-09, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.221255 1 Pt fyzz 26 1.183562 1 Pt dxy
32 -0.772850 1 Pt dxy 20 -0.731956 1 Pt dxy
38 -0.712762 1 Pt fxxy 43 -0.537894 1 Pt fyyy
62 0.254592 2 F py 44 0.243426 1 Pt fyyz
17 -0.125460 1 Pt py 58 -0.111401 2 F py
Vector 46 Occ=0.000000D+00 E= 1.226860D+00
MO Center= 1.2D+00, -2.4D-09, -2.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.081524 1 Pt s 4 -2.661795 1 Pt s
57 1.879767 2 F px 56 -1.669370 2 F s
25 -1.461987 1 Pt dxx 36 -1.236224 1 Pt dzz
6 1.209054 1 Pt s 34 -1.208795 1 Pt dyy
13 1.040319 1 Pt px 61 -0.963743 2 F px
Vector 47 Occ=0.000000D+00 E= 1.227231D+00
MO Center= 1.4D+00, 8.1D-10, 2.0D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.492443 2 F pz 27 -1.267934 1 Pt dxz
39 -1.181888 1 Pt fxxz 63 -1.078298 2 F pz
33 0.873893 1 Pt dxz 21 0.677397 1 Pt dxz
55 -0.621734 2 F pz 72 0.465004 2 F dxz
18 0.319292 1 Pt pz 46 0.288691 1 Pt fzzz
Vector 48 Occ=0.000000D+00 E= 1.233478D+00
MO Center= 1.4D+00, -1.9D-09, 6.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.486539 2 F py 26 -1.242912 1 Pt dxy
38 -1.178654 1 Pt fxxy 62 -1.069889 2 F py
32 0.857277 1 Pt dxy 20 0.674040 1 Pt dxy
54 -0.623906 2 F py 71 0.474212 2 F dxy
45 0.351550 1 Pt fyzz 17 0.318898 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.398291D+00
MO Center= 4.9D-01, -2.4D-09, -2.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.559735 1 Pt s 4 -4.765046 1 Pt s
56 -3.804764 2 F s 60 3.437082 2 F s
30 -3.243001 1 Pt dzz 28 -3.200629 1 Pt dyy
31 -2.471991 1 Pt dxx 34 -1.251851 1 Pt dyy
36 -1.233007 1 Pt dzz 61 -1.111665 2 F px
Vector 50 Occ=0.000000D+00 E= 1.776760D+00
MO Center= 1.6D+00, -8.7D-12, -1.3D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712346 2 F dyz 41 -0.571525 1 Pt fxyz
29 -0.108441 1 Pt dyz 23 0.081866 1 Pt dyz
35 -0.074484 1 Pt dyz 73 0.068502 2 F dyy
75 -0.068502 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.777211D+00
MO Center= 1.6D+00, -7.1D-12, -1.6D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.858476 2 F dyy 75 -0.853747 2 F dzz
42 0.292094 1 Pt fxzz 40 -0.281822 1 Pt fxyy
74 -0.136995 2 F dyz 30 0.062379 1 Pt dzz
28 -0.046381 1 Pt dyy 41 0.045919 1 Pt fxyz
24 -0.042296 1 Pt dzz 22 0.039822 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 2.011943D+00
MO Center= 8.7D-01, 1.4D-11, 4.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.230941 1 Pt fxxz 15 2.052329 1 Pt pz
72 -1.376501 2 F dxz 44 -1.171710 1 Pt fyyz
46 -1.169348 1 Pt fzzz 27 -0.809499 1 Pt dxz
21 0.383471 1 Pt dxz 12 -0.325075 1 Pt pz
9 0.280391 1 Pt pz 33 0.208364 1 Pt dxz
Vector 53 Occ=0.000000D+00 E= 2.017119D+00
MO Center= 8.4D-01, 4.2D-10, -1.8D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.276499 1 Pt fxxy 14 2.096457 1 Pt py
71 -1.358422 2 F dxy 43 -1.193290 1 Pt fyyy
45 -1.187855 1 Pt fyzz 26 -0.801719 1 Pt dxy
20 0.381506 1 Pt dxy 11 -0.334562 1 Pt py
8 0.284464 1 Pt py 32 0.205595 1 Pt dxy
Vector 54 Occ=0.000000D+00 E= 2.118530D+00
MO Center= 3.6D-01, 1.7D-09, -7.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.813622 1 Pt py 43 -2.398527 1 Pt fyyy
45 -2.407312 1 Pt fyzz 38 -1.529462 1 Pt fxxy
71 1.030520 2 F dxy 11 -0.789863 1 Pt py
26 0.597478 1 Pt dxy 8 0.385599 1 Pt py
17 -0.299175 1 Pt py 20 -0.283503 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.124377D+00
MO Center= 3.4D-01, 7.4D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.833320 1 Pt pz 46 -2.419769 1 Pt fzzz
44 -2.405405 1 Pt fyyz 39 -1.544284 1 Pt fxxz
72 1.011706 2 F dxz 12 -0.792491 1 Pt pz
27 0.586540 1 Pt dxz 9 0.388495 1 Pt pz
18 -0.300495 1 Pt pz 21 -0.278966 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.341762D+00
MO Center= -2.2D-01, -5.6D-11, -5.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.735828 1 Pt px 5 5.512578 1 Pt s
40 -3.739839 1 Pt fxyy 42 -3.719780 1 Pt fxzz
37 -2.810773 1 Pt fxxx 60 -1.996471 2 F s
10 -1.647714 1 Pt px 28 -1.558853 1 Pt dyy
30 -1.559707 1 Pt dzz 4 -1.005352 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.486472D+00
MO Center= 2.7D-02, -4.3D-10, -4.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.733324 1 Pt s 25 -6.199686 1 Pt dxx
28 -6.046707 1 Pt dyy 30 -6.048606 1 Pt dzz
3 -4.280542 1 Pt s 31 -2.444277 1 Pt dxx
34 -2.284085 1 Pt dyy 36 -2.283391 1 Pt dzz
6 1.713267 1 Pt s 13 -1.376261 1 Pt px
Vector 58 Occ=0.000000D+00 E= 2.801523D+00
MO Center= 1.2D+00, -7.0D-12, 5.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.128889 2 F s 25 -2.711199 1 Pt dxx
5 2.401334 1 Pt s 13 -1.971814 1 Pt px
57 -1.926558 2 F px 40 1.110925 1 Pt fxyy
42 1.112563 1 Pt fxzz 60 -1.083252 2 F s
52 -1.019734 2 F s 73 -0.959530 2 F dyy
Vector 59 Occ=0.000000D+00 E= 3.762878D+00
MO Center= 1.7D+00, 7.1D-11, 6.3D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.573896 2 F s 60 -2.807215 2 F s
73 -2.194102 2 F dyy 75 -2.195986 2 F dzz
70 -2.030135 2 F dxx 16 0.681733 1 Pt px
6 0.570878 1 Pt s 61 0.568858 2 F px
48 -0.417717 2 F s 57 -0.393352 2 F px
Vector 60 Occ=0.000000D+00 E= 6.075635D+00
MO Center= 1.7D+00, -2.0D-12, -1.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.520762 2 F pz 51 -1.260068 2 F pz
59 -0.920228 2 F pz 63 0.435956 2 F pz
27 0.178163 1 Pt dxz 33 -0.136507 1 Pt dxz
18 -0.118068 1 Pt pz 15 0.096747 1 Pt pz
39 0.078435 1 Pt fxxz 54 0.060761 2 F py
Vector 61 Occ=0.000000D+00 E= 6.083801D+00
MO Center= 1.7D+00, -2.2D-11, -1.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.518499 2 F py 50 -1.261156 2 F py
58 -0.918336 2 F py 62 0.435076 2 F py
26 0.177946 1 Pt dxy 32 -0.136244 1 Pt dxy
17 -0.117841 1 Pt py 14 0.096554 1 Pt py
38 0.078329 1 Pt fxxy 55 -0.060670 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.168428D+00
MO Center= 1.7D+00, -4.6D-12, -4.8D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.457550 1 Pt s 53 -1.586382 2 F px
49 1.267756 2 F px 57 1.129502 2 F px
4 -0.951992 1 Pt s 28 -0.723564 1 Pt dyy
30 -0.723347 1 Pt dzz 56 -0.702844 2 F s
25 -0.653231 1 Pt dxx 34 -0.515420 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.816505D+00
MO Center= 1.7D+00, -1.5D-12, -7.5D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942921 2 F dyz 74 -0.904913 2 F dyz
67 0.077754 2 F dyy 69 -0.077754 2 F dzz
41 0.072353 1 Pt fxyz 73 -0.036214 2 F dyy
75 0.036214 2 F dzz 35 0.036014 1 Pt dyz
Vector 64 Occ=0.000000D+00 E= 8.817541D+00
MO Center= 1.7D+00, -1.3D-12, -1.0D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.974359 2 F dzz 67 0.968530 2 F dyy
75 0.455470 2 F dzz 73 -0.449376 2 F dyy
68 -0.155506 2 F dyz 74 0.072423 2 F dyz
42 -0.038999 1 Pt fxzz 40 0.033368 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 8.906539D+00
MO Center= 1.7D+00, -4.3D-13, -2.0D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960918 2 F dxz 72 -0.993827 2 F dxz
27 -0.219138 1 Pt dxz 15 -0.193554 1 Pt pz
39 -0.143171 1 Pt fxxz 44 0.115377 1 Pt fyyz
46 0.115535 1 Pt fzzz 65 0.078346 2 F dxy
21 0.076043 1 Pt dxz 12 0.065428 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 8.911743D+00
MO Center= 1.7D+00, -2.8D-12, -6.4D-13, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960933 2 F dxy 71 -0.992794 2 F dxy
26 -0.218984 1 Pt dxy 14 -0.193095 1 Pt py
38 -0.143394 1 Pt fxxy 43 0.115194 1 Pt fyyy
45 0.115339 1 Pt fyzz 66 -0.078347 2 F dxz
20 0.076173 1 Pt dxy 11 0.065287 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.331737D+00
MO Center= 1.7D+00, -5.0D-12, -5.0D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236490 2 F s 64 -1.160560 2 F dxx
13 -0.993707 1 Pt px 25 -0.893351 1 Pt dxx
57 -0.743141 2 F px 70 0.622887 2 F dxx
4 0.617385 1 Pt s 73 -0.606759 2 F dyy
75 -0.601940 2 F dzz 67 0.593994 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.306195D+01
MO Center= -1.4D-01, 7.0D-12, 6.9D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.300915 1 Pt s 3 -13.839777 1 Pt s
19 -11.310724 1 Pt dxx 22 -11.326624 1 Pt dyy
24 -11.326737 1 Pt dzz 2 -6.322471 1 Pt s
5 2.853969 1 Pt s 1 2.400062 1 Pt s
25 -1.089484 1 Pt dxx 28 -1.056918 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.247328D+01
MO Center= 1.7D+00, -8.7D-11, -8.6D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552227 2 F s 56 4.905507 2 F s
64 -3.351876 2 F dxx 67 -3.340826 2 F dyy
69 -3.341121 2 F dzz 73 -2.635498 2 F dyy
75 -2.635348 2 F dzz 70 -2.608418 2 F dxx
48 -2.102803 2 F s 60 -1.769797 2 F s
Vector 70 Occ=0.000000D+00 E= 4.954924D+01
MO Center= -1.4D-01, -5.2D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321682 1 Pt py 8 -3.258601 1 Pt py
43 -2.746953 1 Pt fyyy 45 -2.746958 1 Pt fyzz
38 -2.733002 1 Pt fxxy 14 2.442547 1 Pt py
12 -0.172894 1 Pt pz 17 -0.135256 1 Pt py
9 0.130364 1 Pt pz 44 0.109895 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.955236D+01
MO Center= -1.4D-01, -2.3D-13, -5.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321684 1 Pt pz 9 -3.258611 1 Pt pz
44 -2.746919 1 Pt fyyz 46 -2.746918 1 Pt fzzz
39 -2.733028 1 Pt fxxz 15 2.442505 1 Pt pz
11 0.172894 1 Pt py 18 -0.135249 1 Pt pz
8 -0.130365 1 Pt py 43 -0.109894 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.060250D+01
MO Center= -1.4D-01, 1.8D-13, 2.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191663 1 Pt px 7 -3.275572 1 Pt px
13 3.131228 1 Pt px 37 -3.014812 1 Pt fxxx
40 -3.025923 1 Pt fxyy 42 -3.025962 1 Pt fxzz
60 -0.846242 2 F s 5 0.539717 1 Pt s
31 0.352249 1 Pt dxx 61 0.330087 2 F px
Vector 73 Occ=0.000000D+00 E= 7.974742D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.948715 1 Pt s 2 -9.880418 1 Pt s
19 -9.558069 1 Pt dxx 22 -9.563656 1 Pt dyy
24 -9.563651 1 Pt dzz 3 -8.943921 1 Pt s
1 4.698278 1 Pt s 5 -0.459680 1 Pt s
6 -0.134359 1 Pt s 31 0.106077 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.381275D+01
MO Center= 1.7D+00, -1.6D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118066 2 F s 48 -4.116364 2 F s
56 4.043059 2 F s 47 2.739509 2 F s
64 -2.009566 2 F dxx 67 -1.999939 2 F dyy
69 -1.999938 2 F dzz 73 -1.956074 2 F dyy
75 -1.956077 2 F dzz 70 -1.927406 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007840D+02
MO Center= -1.4D-01, -3.7D-15, -3.8D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478481 1 Pt s 2 -4.539403 1 Pt s
19 -3.861898 1 Pt dxx 22 -3.863948 1 Pt dyy
24 -3.863947 1 Pt dzz 3 -3.486693 1 Pt s
1 3.408567 1 Pt s 5 -0.282158 1 Pt s
28 0.073786 1 Pt dyy 30 0.073786 1 Pt dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.000000 -0.000013 0.000000 0.000000
2 F 3.189117 0.000000 0.000000 0.000013 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.33 |
----------------------------------------
| WALL | 0.02 | 0.39 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -218.67550397 -6.7D-08 0.00001 0.00001 0.00012 0.00020 117.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.82804 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -218.67550397 -6.7D-08 0.00001 0.00001 0.00012 0.00020 117.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.82804 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pt 78.0000 -0.14043001 0.00000000 0.00000000
2 F 9.0000 1.68760829 0.00000000 0.00000000
Atomic Mass
-----------
Pt 194.964800
F 18.998400
Effective nuclear repulsion energy (a.u.) 203.2137007535
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
8.0028639423 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.82804 -0.12275
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 F | 1 Pt | 3.45449 | 1.82804
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 102.6s wall: 116.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6755039743 9.06D-05 4.77D-05 104.3
Total DFT energy = -218.675503974327
One electron energy = -432.838842768906
Coulomb energy = 188.975426699744
Exchange-Corr. energy = -21.707557309821
Nuclear repulsion energy = 46.895469404656
Numeric. integr. density = 26.000006247211
Total iterative time = 0.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.506443D+01
MO Center= 1.7D+00, 8.3D-14, -4.7D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548677 2 F s 48 0.468017 2 F s
Vector 2 Occ=1.000000D+00 E=-4.353508D+00
MO Center= -1.4D-01, 9.1D-12, 4.8D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001403 1 Pt s 2 -0.899610 1 Pt s
4 0.361783 1 Pt s 1 0.304743 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, 1.2D-11, 8.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493564 1 Pt px 7 0.456095 1 Pt px
13 0.106851 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578199D+00
MO Center= -1.4D-01, -9.7D-13, 3.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455601 1 Pt py
14 0.108930 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565981D+00
MO Center= -1.4D-01, 4.5D-12, 5.7D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454813 1 Pt pz
15 0.109102 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480231D+00
MO Center= 1.6D+00, 2.7D-10, 2.2D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606223 2 F s 56 0.413522 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092448 1 Pt s 10 -0.063083 1 Pt px
25 0.058978 1 Pt dxx 4 0.056141 1 Pt s
5 -0.054810 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111064D-01
MO Center= 1.1D+00, 1.4D-10, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380525 1 Pt dxx 53 -0.365296 2 F px
57 -0.278269 2 F px 25 0.258965 1 Pt dxx
49 -0.246998 2 F px 24 -0.219871 1 Pt dzz
22 -0.190452 1 Pt dyy 3 -0.175743 1 Pt s
52 -0.133298 2 F s 56 -0.117380 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705481D-01
MO Center= 1.0D+00, -6.2D-10, 5.7D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692736 1 Pt dxy 54 0.366201 2 F py
26 0.352464 1 Pt dxy 58 0.305357 2 F py
50 0.251011 2 F py 32 0.070041 1 Pt dxy
71 -0.038265 2 F dxy 14 0.032389 1 Pt py
11 -0.029835 1 Pt py 21 -0.027677 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458328D-01
MO Center= 1.0D+00, 2.7D-12, -6.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679159 1 Pt dxz 55 0.362099 2 F pz
27 0.358615 1 Pt dxz 59 0.308673 2 F pz
51 0.248948 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037272 1 Pt pz
12 -0.032883 1 Pt pz 20 0.027135 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502148D-01
MO Center= -1.3D-01, -2.8D-09, -1.4D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636076 1 Pt dzz 22 -0.561917 1 Pt dyy
30 0.342504 1 Pt dzz 28 -0.268928 1 Pt dyy
23 0.095857 1 Pt dyz 19 -0.087015 1 Pt dxx
36 0.083263 1 Pt dzz 34 -0.060597 1 Pt dyy
3 -0.056243 1 Pt s 29 0.048924 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.481027D-01
MO Center= 4.5D-01, 2.8D-09, -5.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.044062 1 Pt dxy 26 0.493331 1 Pt dxy
54 -0.299857 2 F py 58 -0.262773 2 F py
50 -0.206145 2 F py 32 0.111187 1 Pt dxy
14 -0.064119 1 Pt py 11 0.052397 1 Pt py
38 -0.045819 1 Pt fxxy 21 -0.041714 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469259D-01
MO Center= -1.4D-01, 1.0D-10, 5.1D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212414 1 Pt dyz 29 0.620363 1 Pt dyz
35 0.147656 1 Pt dyz 22 0.048507 1 Pt dyy
24 -0.048505 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200836D-01
MO Center= 4.4D-01, 9.0D-11, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032587 1 Pt dxz 27 0.504994 1 Pt dxz
55 -0.295723 2 F pz 59 -0.266680 2 F pz
51 -0.204091 2 F pz 33 0.124857 1 Pt dxz
15 -0.067869 1 Pt pz 12 0.054422 1 Pt pz
39 -0.042677 1 Pt fxxz 63 -0.042190 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130462D-01
MO Center= 2.1D-01, 4.1D-11, 2.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569015 1 Pt dxx 3 0.354390 1 Pt s
22 -0.355393 1 Pt dyy 28 -0.269623 1 Pt dyy
53 0.212453 2 F px 57 0.200718 2 F px
2 -0.189425 1 Pt s 25 0.171941 1 Pt dxx
30 -0.170639 1 Pt dzz 24 -0.162550 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145767D-01
MO Center= -5.7D-01, -1.1D-09, -1.2D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675781 1 Pt s 3 -0.493416 1 Pt s
60 -0.316496 2 F s 2 0.287205 1 Pt s
31 0.247279 1 Pt dxx 6 0.225583 1 Pt s
19 0.211612 1 Pt dxx 25 0.199948 1 Pt dxx
57 0.195396 2 F px 53 0.181107 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174089D-01
MO Center= -2.6D-01, -9.9D-11, -2.0D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908905 1 Pt pz 15 0.479894 1 Pt pz
12 -0.338350 1 Pt pz 9 -0.111417 1 Pt pz
21 0.108266 1 Pt dxz 39 -0.094440 1 Pt fxxz
55 -0.087736 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071991 1 Pt fyyz 46 -0.069217 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169682D-01
MO Center= -2.7D-01, -1.8D-09, -2.6D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904648 1 Pt py 14 0.478884 1 Pt py
11 -0.338280 1 Pt py 8 -0.111621 1 Pt py
20 0.105786 1 Pt dxy 32 -0.088011 1 Pt dxy
38 -0.087021 1 Pt fxxy 54 -0.085648 2 F py
43 -0.070731 1 Pt fyyy 45 -0.068639 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504774D-01
MO Center= 7.5D-02, 3.3D-09, 3.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210276 1 Pt px 6 0.628093 1 Pt s
60 -0.431747 2 F s 13 0.234096 1 Pt px
19 0.214063 1 Pt dxx 5 0.197720 1 Pt s
56 -0.197798 2 F s 10 -0.181281 1 Pt px
52 -0.174635 2 F s 4 -0.119213 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128704D-02
MO Center= -7.7D-01, 1.6D-10, 2.1D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223656 1 Pt s 4 -2.013215 1 Pt s
31 -1.577213 1 Pt dxx 5 1.497665 1 Pt s
34 -1.390261 1 Pt dyy 36 -1.386153 1 Pt dzz
25 -1.068530 1 Pt dxx 28 -1.046762 1 Pt dyy
30 -1.048364 1 Pt dzz 3 0.687597 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065369D-02
MO Center= 1.4D+00, 1.9D-09, 5.5D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017053 1 Pt s 61 1.334768 2 F px
60 -1.273680 2 F s 31 1.113537 1 Pt dxx
16 0.999870 1 Pt px 4 -0.562323 1 Pt s
25 -0.533626 1 Pt dxx 36 -0.519054 1 Pt dzz
34 -0.374397 1 Pt dyy 56 -0.369290 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323474D-02
MO Center= 5.7D-01, -1.9D-09, 1.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333023 1 Pt dxy 62 0.710733 2 F py
26 -0.395008 1 Pt dxy 58 -0.365736 2 F py
20 -0.358230 1 Pt dxy 17 -0.220478 1 Pt py
54 -0.103608 2 F py 50 -0.097057 2 F py
33 -0.053259 1 Pt dxz 63 -0.028396 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603127D-02
MO Center= -1.3D-01, -2.4D-10, 1.1D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008217 1 Pt dyy 36 -0.987092 1 Pt dzz
30 0.293432 1 Pt dzz 28 -0.282818 1 Pt dyy
22 -0.246255 1 Pt dyy 24 0.229128 1 Pt dzz
35 -0.159505 1 Pt dyz 5 -0.130805 1 Pt s
60 0.126946 2 F s 61 -0.121612 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627264D-02
MO Center= -1.4D-01, 1.3D-08, -1.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001212 1 Pt dyz 29 -0.579507 1 Pt dyz
23 -0.477169 1 Pt dyz 34 0.079988 1 Pt dyy
36 -0.079990 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.646632D-02
MO Center= 5.7D-01, -1.4D-08, -1.2D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336675 1 Pt dxz 63 0.714764 2 F pz
27 -0.411220 1 Pt dxz 59 -0.374954 2 F pz
21 -0.359207 1 Pt dxz 18 -0.220934 1 Pt pz
55 -0.102880 2 F pz 51 -0.097575 2 F pz
32 0.053405 1 Pt dxy 62 0.028557 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527078D-02
MO Center= 1.4D-01, 2.1D-09, 1.9D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332569 2 F s 16 -2.429655 1 Pt px
56 -2.175435 2 F s 61 -1.570277 2 F px
31 -1.197478 1 Pt dxx 6 -0.879092 1 Pt s
4 -0.852198 1 Pt s 34 -0.566103 1 Pt dyy
36 -0.545564 1 Pt dzz 30 -0.363554 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373326D-01
MO Center= 8.5D-01, -8.1D-10, -8.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446433 1 Pt s 31 -2.219926 1 Pt dxx
60 2.198425 2 F s 16 -1.567867 1 Pt px
4 -1.077886 1 Pt s 61 0.771567 2 F px
28 -0.630438 1 Pt dyy 30 -0.622761 1 Pt dzz
6 -0.467151 1 Pt s 57 -0.353102 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510301D-01
MO Center= 9.8D-01, -1.3D-10, -6.3D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468856 1 Pt dxy 62 -1.861992 2 F py
17 1.056601 1 Pt py 26 -0.426390 1 Pt dxy
20 -0.283764 1 Pt dxy 58 0.263261 2 F py
14 -0.224185 1 Pt py 11 0.105641 1 Pt py
33 -0.098645 1 Pt dxz 63 0.074397 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532947D-01
MO Center= 9.8D-01, -2.6D-11, 1.1D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477764 1 Pt dxz 63 -1.866249 2 F pz
18 1.052580 1 Pt pz 27 -0.442182 1 Pt dxz
21 -0.285644 1 Pt dxz 59 0.270460 2 F pz
15 -0.222994 1 Pt pz 12 0.105398 1 Pt pz
32 0.099001 1 Pt dxy 62 -0.074567 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, 1.6D-10, 2.0D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003691 1 Pt s 4 -7.755053 1 Pt s
6 6.738993 1 Pt s 34 -4.303062 1 Pt dyy
36 -4.295881 1 Pt dzz 31 -4.037702 1 Pt dxx
25 -3.579877 1 Pt dxx 28 -3.584314 1 Pt dyy
30 -3.587032 1 Pt dzz 3 0.847289 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355462D-01
MO Center= -9.5D-02, 7.8D-12, -9.9D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668850 1 Pt pz 12 -1.132900 1 Pt pz
18 -0.691187 1 Pt pz 44 -0.557273 1 Pt fyyz
39 -0.550125 1 Pt fxxz 46 -0.550474 1 Pt fzzz
33 0.345297 1 Pt dxz 63 -0.228657 2 F pz
9 -0.186957 1 Pt pz 14 0.106629 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359448D-01
MO Center= -9.1D-02, -2.7D-10, 3.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661956 1 Pt py 11 -1.130462 1 Pt py
17 -0.687648 1 Pt py 43 -0.554054 1 Pt fyyy
45 -0.549325 1 Pt fyzz 38 -0.529490 1 Pt fxxy
32 0.351142 1 Pt dxy 62 -0.234958 2 F py
8 -0.186990 1 Pt py 15 -0.106354 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429107D-01
MO Center= 1.3D-02, 1.9D-10, 1.9D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716498 2 F s 13 -3.681899 1 Pt px
31 -2.228822 1 Pt dxx 61 -1.764332 2 F px
16 -1.606379 1 Pt px 10 1.408622 1 Pt px
4 -1.014312 1 Pt s 56 -0.803902 2 F s
37 0.751324 1 Pt fxxx 30 -0.590408 1 Pt dzz
Vector 33 Occ=0.000000D+00 E= 8.158405D-01
MO Center= -3.9D-02, -1.5D-09, -1.4D-09, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.185686 1 Pt s 4 -19.469077 1 Pt s
25 -10.293097 1 Pt dxx 28 -10.024516 1 Pt dyy
30 -10.011446 1 Pt dzz 31 -5.845964 1 Pt dxx
34 -5.798276 1 Pt dyy 36 -5.805294 1 Pt dzz
6 5.516432 1 Pt s 3 3.972289 1 Pt s
Vector 34 Occ=0.000000D+00 E= 8.885030D-01
MO Center= 6.5D-01, -2.4D-09, 7.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.468404 1 Pt fxxy 26 1.020262 1 Pt dxy
58 0.896744 2 F py 20 -0.802039 1 Pt dxy
54 -0.488355 2 F py 62 -0.476404 2 F py
32 -0.468517 1 Pt dxy 71 -0.327854 2 F dxy
14 -0.319766 1 Pt py 45 -0.292745 1 Pt fyzz
Vector 35 Occ=0.000000D+00 E= 9.018020D-01
MO Center= 6.6D-01, -9.1D-11, -2.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.458488 1 Pt fxxz 27 1.004638 1 Pt dxz
59 0.893609 2 F pz 21 -0.801003 1 Pt dxz
55 -0.492056 2 F pz 63 -0.474528 2 F pz
33 -0.454762 1 Pt dxz 72 -0.329077 2 F dxz
46 -0.285091 1 Pt fzzz 15 -0.282546 1 Pt pz
Vector 36 Occ=0.000000D+00 E= 1.023479D+00
MO Center= -8.1D-02, -1.3D-09, -2.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.826194 2 F s 60 -1.614355 2 F s
31 1.193330 1 Pt dxx 25 -1.158800 1 Pt dxx
13 -1.147492 1 Pt px 4 1.043682 1 Pt s
5 -1.039089 1 Pt s 37 1.021945 1 Pt fxxx
57 -0.975922 2 F px 30 0.866792 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.025873D+00
MO Center= 1.6D+00, -1.1D-09, -1.8D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.630246 1 Pt s 56 5.208893 2 F s
4 -4.452310 1 Pt s 60 -3.500103 2 F s
30 -2.587105 1 Pt dzz 28 -2.417163 1 Pt dyy
6 2.297193 1 Pt s 25 -1.913458 1 Pt dxx
52 -1.868833 2 F s 34 -1.348962 1 Pt dyy
Vector 38 Occ=0.000000D+00 E= 1.049650D+00
MO Center= -1.8D-01, -1.4D-10, 3.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.520128 1 Pt dyy 30 -1.325304 1 Pt dzz
22 -0.959725 1 Pt dyy 24 0.909080 1 Pt dzz
36 0.737084 1 Pt dzz 34 -0.640300 1 Pt dyy
5 -0.306101 1 Pt s 40 -0.291828 1 Pt fxyy
56 -0.250997 2 F s 42 0.244179 1 Pt fxzz
Vector 39 Occ=0.000000D+00 E= 1.050872D+00
MO Center= -1.8D-01, -1.7D-10, 1.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.854232 1 Pt dyz 23 -1.875588 1 Pt dyz
35 -1.381267 1 Pt dyz 41 -0.512735 1 Pt fxyz
28 0.113819 1 Pt dyy 30 -0.113875 1 Pt dzz
22 -0.074805 1 Pt dyy 24 0.074819 1 Pt dzz
34 -0.055108 1 Pt dyy 36 0.055082 1 Pt dzz
Vector 40 Occ=0.000000D+00 E= 1.064854D+00
MO Center= -6.5D-02, -3.1D-09, 4.5D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.889992 1 Pt fxyy 42 -1.891916 1 Pt fxzz
5 -0.421676 1 Pt s 28 0.335010 1 Pt dyy
41 -0.304084 1 Pt fxyz 4 0.243040 1 Pt s
36 0.155616 1 Pt dzz 22 -0.147743 1 Pt dyy
13 -0.121694 1 Pt px 31 0.097645 1 Pt dxx
Vector 41 Occ=0.000000D+00 E= 1.066061D+00
MO Center= -6.7D-02, -4.3D-10, 1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.789188 1 Pt fxyz 29 0.376489 1 Pt dyz
23 -0.234572 1 Pt dyz 35 -0.196144 1 Pt dyz
74 0.193942 2 F dyz 40 0.152317 1 Pt fxyy
42 -0.152318 1 Pt fxzz
Vector 42 Occ=0.000000D+00 E= 1.068868D+00
MO Center= -3.5D-01, 1.4D-08, -1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.416563 1 Pt dxy 32 -1.594950 1 Pt dxy
20 -1.498071 1 Pt dxy 38 -1.490188 1 Pt fxxy
45 0.707535 1 Pt fyzz 62 0.381027 2 F py
17 -0.221488 1 Pt py 43 0.197199 1 Pt fyyy
71 0.108418 2 F dxy 27 -0.096526 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.082316D+00
MO Center= -3.3D-01, 1.1D-09, 5.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.275663 1 Pt dxz 33 -1.493115 1 Pt dxz
21 -1.422906 1 Pt dxz 39 -1.376156 1 Pt fxxz
46 0.611332 1 Pt fzzz 44 -0.550131 1 Pt fyyz
63 0.347588 2 F pz 18 -0.199880 1 Pt pz
45 0.117727 1 Pt fyzz 72 0.101581 2 F dxz
Vector 44 Occ=0.000000D+00 E= 1.095042D+00
MO Center= -1.5D-01, -1.0D-09, 3.8D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.272855 1 Pt fyzz 43 -0.823822 1 Pt fyyy
26 -0.408202 1 Pt dxy 44 0.282041 1 Pt fyyz
32 0.271425 1 Pt dxy 38 0.251681 1 Pt fxxy
20 0.247084 1 Pt dxy 62 -0.092318 2 F py
46 -0.091346 1 Pt fzzz 17 0.046254 1 Pt py
Vector 45 Occ=0.000000D+00 E= 1.096300D+00
MO Center= -1.7D-01, -1.2D-10, 3.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.307701 1 Pt fyyz 27 0.914301 1 Pt dxz
46 -0.607508 1 Pt fzzz 33 -0.602727 1 Pt dxz
21 -0.564194 1 Pt dxz 39 -0.563927 1 Pt fxxz
45 -0.258799 1 Pt fyzz 63 0.173420 2 F pz
43 0.092747 1 Pt fyyy 18 -0.091803 1 Pt pz
Vector 46 Occ=0.000000D+00 E= 1.203477D+00
MO Center= 1.4D+00, -4.2D-09, 1.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.524039 2 F py 26 -1.351409 1 Pt dxy
62 -1.116402 2 F py 38 -1.081777 1 Pt fxxy
32 0.936864 1 Pt dxy 20 0.716285 1 Pt dxy
54 -0.629258 2 F py 71 0.440666 2 F dxy
17 0.337334 1 Pt py 43 0.262449 1 Pt fyyy
Vector 47 Occ=0.000000D+00 E= 1.207183D+00
MO Center= 1.3D+00, 9.1D-10, -1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.622954 1 Pt s 4 -2.475827 1 Pt s
57 1.915807 2 F px 56 -1.554052 2 F s
25 -1.296406 1 Pt dxx 6 1.174406 1 Pt s
34 -1.160320 1 Pt dyy 36 -1.141035 1 Pt dzz
13 1.122405 1 Pt px 61 -0.944727 2 F px
Vector 48 Occ=0.000000D+00 E= 1.216101D+00
MO Center= 1.4D+00, -6.3D-11, -2.0D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.521985 2 F pz 27 -1.345863 1 Pt dxz
63 -1.109851 2 F pz 39 -1.072158 1 Pt fxxz
33 0.929428 1 Pt dxz 21 0.718683 1 Pt dxz
55 -0.632623 2 F pz 72 0.442149 2 F dxz
18 0.337086 1 Pt pz 44 0.307320 1 Pt fyyz
Vector 49 Occ=0.000000D+00 E= 1.371162D+00
MO Center= 5.2D-01, -2.5D-09, -2.6D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.813300 1 Pt s 4 -4.933312 1 Pt s
56 -4.032882 2 F s 60 3.552935 2 F s
28 -3.305047 1 Pt dyy 30 -3.281421 1 Pt dzz
31 -2.526478 1 Pt dxx 36 -1.303912 1 Pt dzz
34 -1.291610 1 Pt dyy 61 -1.166673 2 F px
Vector 50 Occ=0.000000D+00 E= 1.759391D+00
MO Center= 1.7D+00, -4.1D-11, -2.8D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712543 2 F dyz 41 -0.545500 1 Pt fxyz
29 -0.105135 1 Pt dyz 23 0.080129 1 Pt dyz
35 -0.075752 1 Pt dyz 73 0.067693 2 F dyy
75 -0.067720 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.759403D+00
MO Center= 1.7D+00, -3.6D-11, -3.3D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.870205 2 F dyy 75 -0.842246 2 F dzz
40 -0.295371 1 Pt fxyy 42 0.248941 1 Pt fxzz
74 -0.135406 2 F dyz 28 -0.085145 1 Pt dyy
5 0.082009 1 Pt s 56 -0.076859 2 F s
34 -0.049932 1 Pt dyy 22 0.045132 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 1.984611D+00
MO Center= 8.6D-01, 3.6D-10, -1.5D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.229997 1 Pt fxxy 14 2.093018 1 Pt py
71 -1.369757 2 F dxy 43 -1.195946 1 Pt fyyy
45 -1.200335 1 Pt fyzz 26 -0.802597 1 Pt dxy
20 0.377177 1 Pt dxy 11 -0.334363 1 Pt py
8 0.284377 1 Pt py 32 0.207359 1 Pt dxy
Vector 53 Occ=0.000000D+00 E= 1.998253D+00
MO Center= 8.0D-01, 2.1D-11, 5.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.306165 1 Pt fxxz 15 2.248683 1 Pt pz
72 -1.323425 2 F dxz 44 -1.290236 1 Pt fyyz
46 -1.293068 1 Pt fzzz 27 -0.773648 1 Pt dxz
12 -0.366287 1 Pt pz 21 0.365260 1 Pt dxz
9 0.300120 1 Pt pz 33 0.201056 1 Pt dxz
Vector 54 Occ=0.000000D+00 E= 2.094045D+00
MO Center= 3.6D-01, 1.8D-09, -6.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.829630 1 Pt py 43 -2.404978 1 Pt fyyy
45 -2.399285 1 Pt fyzz 38 -1.546408 1 Pt fxxy
71 1.028130 2 F dxy 11 -0.795453 1 Pt py
26 0.594226 1 Pt dxy 8 0.385987 1 Pt py
17 -0.301139 1 Pt py 20 -0.283273 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.096992D+00
MO Center= 4.2D-01, 7.6D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.738566 1 Pt pz 44 -2.355590 1 Pt fyyz
46 -2.346501 1 Pt fzzz 39 -1.464768 1 Pt fxxz
72 1.087330 2 F dxz 12 -0.779450 1 Pt pz
27 0.628066 1 Pt dxz 9 0.374642 1 Pt pz
21 -0.299339 1 Pt dxz 18 -0.293440 1 Pt pz
Vector 56 Occ=0.000000D+00 E= 2.309516D+00
MO Center= -2.2D-01, -2.5D-11, -2.4D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.751719 1 Pt px 5 5.702882 1 Pt s
42 -3.731827 1 Pt fxzz 40 -3.712384 1 Pt fxyy
37 -2.817762 1 Pt fxxx 60 -2.022171 2 F s
10 -1.655856 1 Pt px 28 -1.615266 1 Pt dyy
30 -1.613439 1 Pt dzz 4 -1.032616 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.458564D+00
MO Center= 3.3D-02, -4.7D-10, -4.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.859518 1 Pt s 25 -6.247401 1 Pt dxx
28 -6.083007 1 Pt dyy 30 -6.081079 1 Pt dzz
3 -4.256734 1 Pt s 31 -2.468362 1 Pt dxx
34 -2.306010 1 Pt dyy 36 -2.306999 1 Pt dzz
6 1.732371 1 Pt s 4 -1.436962 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.776729D+00
MO Center= 1.2D+00, -2.8D-12, -8.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.115000 2 F s 25 -2.727520 1 Pt dxx
5 2.447948 1 Pt s 13 -1.992957 1 Pt px
57 -1.929040 2 F px 40 1.109348 1 Pt fxyy
42 1.110755 1 Pt fxzz 60 -1.068492 2 F s
52 -1.019488 2 F s 75 -0.960450 2 F dzz
Vector 59 Occ=0.000000D+00 E= 3.745868D+00
MO Center= 1.7D+00, 7.1D-11, 6.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.592731 2 F s 60 -2.817511 2 F s
73 -2.197738 2 F dyy 75 -2.199431 2 F dzz
70 -2.031824 2 F dxx 16 0.684382 1 Pt px
6 0.573437 1 Pt s 61 0.571253 2 F px
48 -0.417052 2 F s 57 -0.395956 2 F px
Vector 60 Occ=0.000000D+00 E= 6.042498D+00
MO Center= 1.7D+00, -3.5D-11, 3.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.522398 2 F py 50 -1.259455 2 F py
58 -0.923164 2 F py 62 0.437681 2 F py
26 0.178711 1 Pt dxy 32 -0.137221 1 Pt dxy
17 -0.118550 1 Pt py 14 0.096579 1 Pt py
38 0.078888 1 Pt fxxy 55 -0.060826 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.065815D+00
MO Center= 1.7D+00, -3.0D-12, -3.4D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.521405 2 F pz 51 -1.259799 2 F pz
59 -0.921149 2 F pz 63 0.436495 2 F pz
27 0.178148 1 Pt dxz 33 -0.136784 1 Pt dxz
18 -0.118198 1 Pt pz 15 0.096078 1 Pt pz
39 0.078753 1 Pt fxxz 54 0.060786 2 F py
Vector 62 Occ=0.000000D+00 E= 6.146583D+00
MO Center= 1.7D+00, 7.4D-12, 1.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.465144 1 Pt s 53 -1.588423 2 F px
49 1.266927 2 F px 57 1.132664 2 F px
4 -0.955258 1 Pt s 28 -0.726031 1 Pt dyy
30 -0.726296 1 Pt dzz 56 -0.707017 2 F s
25 -0.654814 1 Pt dxx 34 -0.517098 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.781539D+00
MO Center= 1.7D+00, -4.2D-12, -4.2D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.987250 2 F dyy 69 -0.955039 2 F dzz
73 -0.464823 2 F dyy 75 0.442352 2 F dzz
68 -0.155451 2 F dyz 74 0.072606 2 F dyz
40 0.048266 1 Pt fxyy 64 -0.027464 2 F dxx
13 -0.026209 1 Pt px
Vector 64 Occ=0.000000D+00 E= 8.781882D+00
MO Center= 1.7D+00, -4.2D-12, -4.5D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942901 2 F dyz 74 -0.907448 2 F dyz
67 0.077750 2 F dyy 69 -0.077750 2 F dzz
41 0.072353 1 Pt fxyz 73 -0.036314 2 F dyy
75 0.036314 2 F dzz 35 0.036121 1 Pt dyz
Vector 65 Occ=0.000000D+00 E= 8.865878D+00
MO Center= 1.7D+00, -2.8D-12, 3.5D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960873 2 F dxy 71 -0.996364 2 F dxy
26 -0.219422 1 Pt dxy 14 -0.193878 1 Pt py
38 -0.143036 1 Pt fxxy 43 0.115590 1 Pt fyyy
45 0.115467 1 Pt fyzz 66 -0.078345 2 F dxz
20 0.076097 1 Pt dxy 11 0.065568 1 Pt py
Vector 66 Occ=0.000000D+00 E= 8.888590D+00
MO Center= 1.7D+00, 1.9D-12, -2.1D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960892 2 F dxz 72 -0.995141 2 F dxz
27 -0.219046 1 Pt dxz 15 -0.193105 1 Pt pz
39 -0.143210 1 Pt fxxz 44 0.115233 1 Pt fyyz
46 0.115088 1 Pt fzzz 65 0.078345 2 F dxy
21 0.076000 1 Pt dxz 12 0.065338 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.301627D+00
MO Center= 1.7D+00, -2.7D-12, -2.0D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236975 2 F s 64 -1.160019 2 F dxx
13 -0.994961 1 Pt px 25 -0.894441 1 Pt dxx
57 -0.744386 2 F px 70 0.624347 2 F dxx
4 0.619597 1 Pt s 75 -0.615927 2 F dzz
69 0.612552 2 F dzz 73 -0.593750 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.303606D+01
MO Center= -1.4D-01, 7.0D-12, 7.0D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.302031 1 Pt s 3 -13.838717 1 Pt s
19 -11.310759 1 Pt dxx 22 -11.327385 1 Pt dyy
24 -11.327794 1 Pt dzz 2 -6.324075 1 Pt s
5 2.854548 1 Pt s 1 2.400708 1 Pt s
25 -1.090047 1 Pt dxx 28 -1.057110 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.245525D+01
MO Center= 1.7D+00, -8.7D-11, -8.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552391 2 F s 56 4.905493 2 F s
64 -3.351906 2 F dxx 67 -3.340553 2 F dyy
69 -3.341301 2 F dzz 73 -2.635695 2 F dyy
75 -2.635332 2 F dzz 70 -2.608394 2 F dxx
48 -2.102860 2 F s 60 -1.769619 2 F s
Vector 70 Occ=0.000000D+00 E= 4.953839D+01
MO Center= -1.4D-01, -5.2D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321592 1 Pt py 8 -3.258565 1 Pt py
43 -2.747202 1 Pt fyyy 45 -2.747196 1 Pt fyzz
38 -2.733354 1 Pt fxxy 14 2.442994 1 Pt py
12 -0.172740 1 Pt pz 17 -0.135292 1 Pt py
9 0.130249 1 Pt pz 44 0.109810 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.954500D+01
MO Center= -1.4D-01, -2.4D-13, -5.8D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321577 1 Pt pz 9 -3.258601 1 Pt pz
44 -2.747130 1 Pt fyyz 46 -2.747134 1 Pt fzzz
39 -2.733214 1 Pt fxxz 15 2.442902 1 Pt pz
11 0.172739 1 Pt py 18 -0.135289 1 Pt pz
8 -0.130250 1 Pt py 43 -0.109806 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.058268D+01
MO Center= -1.4D-01, 1.2D-13, 2.2D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191539 1 Pt px 7 -3.275468 1 Pt px
13 3.131993 1 Pt px 37 -3.015269 1 Pt fxxx
40 -3.026386 1 Pt fxyy 42 -3.026339 1 Pt fxzz
60 -0.846600 2 F s 5 0.540204 1 Pt s
31 0.352356 1 Pt dxx 61 0.330213 2 F px
Vector 73 Occ=0.000000D+00 E= 7.973798D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.945686 1 Pt s 2 -9.879892 1 Pt s
19 -9.557139 1 Pt dxx 22 -9.562728 1 Pt dyy
24 -9.562727 1 Pt dzz 3 -8.942828 1 Pt s
1 4.698077 1 Pt s 5 -0.459807 1 Pt s
6 -0.134390 1 Pt s 31 0.106109 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.380456D+01
MO Center= 1.7D+00, -1.5D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118124 2 F s 48 -4.116358 2 F s
56 4.043174 2 F s 47 2.739542 2 F s
64 -2.009608 2 F dxx 67 -1.999984 2 F dyy
69 -1.999971 2 F dzz 73 -1.956134 2 F dyy
75 -1.956119 2 F dzz 70 -1.927441 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007761D+02
MO Center= -1.4D-01, -3.9D-15, -4.1D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478342 1 Pt s 2 -4.539387 1 Pt s
19 -3.861854 1 Pt dxx 22 -3.863905 1 Pt dyy
24 -3.863905 1 Pt dzz 3 -3.486637 1 Pt s
1 3.408562 1 Pt s 5 -0.282174 1 Pt s
28 0.073791 1 Pt dyy 30 0.073790 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.505104D+01
MO Center= 1.7D+00, 5.0D-14, 5.7D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548907 2 F s 48 0.468191 2 F s
Vector 2 Occ=1.000000D+00 E=-4.307764D+00
MO Center= -1.4D-01, 7.2D-12, 5.5D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.006892 1 Pt s 2 -0.905370 1 Pt s
4 0.365997 1 Pt s 1 0.306660 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.550824D+00
MO Center= -1.3D-01, -3.5D-12, -5.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491202 1 Pt px 7 0.455617 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529158D+00
MO Center= -1.4D-01, 5.7D-12, 1.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494783 1 Pt pz 9 0.457517 1 Pt pz
15 0.110724 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528569D+00
MO Center= -1.4D-01, 1.8D-11, 1.0D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493844 1 Pt py 8 0.457371 1 Pt py
14 0.112563 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446779D+00
MO Center= 1.6D+00, 2.6D-10, 2.6D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596376 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093030 1 Pt s 10 -0.067578 1 Pt px
25 0.061415 1 Pt dxx 5 -0.059117 1 Pt s
4 0.056300 1 Pt s 19 0.052011 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666656D-01
MO Center= 1.3D+00, -7.6D-12, -1.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381379 2 F px 57 0.307335 2 F px
19 -0.303995 1 Pt dxx 49 0.257786 2 F px
25 -0.246984 1 Pt dxx 3 0.208978 1 Pt s
22 0.207600 1 Pt dyy 52 0.136887 2 F s
24 0.133467 1 Pt dzz 4 -0.120684 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.306035D-01
MO Center= 1.1D+00, -4.2D-12, -6.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633821 1 Pt dxz 55 0.370705 2 F pz
27 0.336890 1 Pt dxz 59 0.323245 2 F pz
51 0.255428 2 F pz 33 0.075750 1 Pt dxz
72 -0.040621 2 F dxz 15 0.035284 1 Pt pz
12 -0.033379 1 Pt pz 39 0.030039 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922629D-01
MO Center= 1.2D+00, -6.6D-10, -8.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528878 1 Pt dxy 54 0.383535 2 F py
58 0.349164 2 F py 26 0.301906 1 Pt dxy
50 0.263141 2 F py 32 0.076517 1 Pt dxy
14 0.061958 1 Pt py 11 -0.050005 1 Pt py
71 -0.047055 2 F dxy 38 0.042050 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094818D-01
MO Center= -1.4D-01, -2.6D-10, 2.1D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214794 1 Pt dyz 29 0.608326 1 Pt dyz
35 0.164437 1 Pt dyz 22 0.048639 1 Pt dyy
24 -0.048634 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075518D-01
MO Center= -1.0D-01, 2.5D-10, -1.0D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650877 1 Pt dyy 24 -0.516100 1 Pt dzz
28 0.352859 1 Pt dyy 30 -0.232400 1 Pt dzz
19 -0.145568 1 Pt dxx 34 0.100895 1 Pt dyy
3 -0.099645 1 Pt s 23 -0.093447 1 Pt dyz
53 -0.068156 2 F px 57 -0.067085 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991357D-01
MO Center= 3.7D-01, 2.8D-10, 6.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055894 1 Pt dxz 27 0.519083 1 Pt dxz
55 -0.279684 2 F pz 59 -0.255366 2 F pz
51 -0.193025 2 F pz 33 0.138986 1 Pt dxz
15 -0.064745 1 Pt pz 12 0.052081 1 Pt pz
63 -0.046906 2 F pz 20 0.042187 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733744D-01
MO Center= 2.3D-01, 1.8D-10, -1.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076541 1 Pt dxy 26 0.556404 1 Pt dxy
54 -0.244750 2 F py 58 -0.234352 2 F py
32 0.191176 1 Pt dxy 50 -0.168287 2 F py
62 -0.060766 2 F py 14 -0.058791 1 Pt py
11 0.050438 1 Pt py 21 -0.043012 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625163D-01
MO Center= 3.2D-03, -1.9D-10, -4.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521618 1 Pt dxx 24 -0.403258 1 Pt dzz
3 0.368470 1 Pt s 30 -0.277354 1 Pt dzz
5 -0.271162 1 Pt s 2 -0.213780 1 Pt s
25 0.194297 1 Pt dxx 57 0.132127 2 F px
53 0.126799 2 F px 28 -0.117088 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807163D-01
MO Center= -5.8D-01, -9.0D-10, -5.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671657 1 Pt s 3 -0.402372 1 Pt s
60 -0.339580 2 F s 19 0.293726 1 Pt dxx
31 0.279232 1 Pt dxx 6 0.262014 1 Pt s
2 0.242491 1 Pt s 57 0.216646 2 F px
25 0.213169 1 Pt dxx 53 0.195132 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002222D-01
MO Center= -2.5D-01, -2.3D-09, 1.6D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932114 1 Pt py 14 0.411411 1 Pt py
11 -0.306255 1 Pt py 20 0.118731 1 Pt dxy
8 -0.104340 1 Pt py 54 -0.097108 2 F py
58 -0.081593 2 F py 38 -0.078801 1 Pt fxxy
62 -0.073621 2 F py 50 -0.063997 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985544D-01
MO Center= -2.7D-01, -1.2D-10, -2.3D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926556 1 Pt pz 15 0.400945 1 Pt pz
12 -0.302314 1 Pt pz 21 0.115044 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103315 1 Pt dxz
55 -0.088469 2 F pz 59 -0.068744 2 F pz
46 -0.061324 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387794D-01
MO Center= 2.2D-01, 4.3D-09, 3.8D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284483 1 Pt px 6 0.766848 1 Pt s
60 -0.556201 2 F s 5 0.281194 1 Pt s
19 0.227398 1 Pt dxx 13 0.205692 1 Pt px
56 -0.194606 2 F s 52 -0.181286 2 F s
4 -0.169159 1 Pt s 10 -0.159908 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276198D-02
MO Center= -8.3D-01, -1.5D-10, -2.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341018 1 Pt s 4 -2.134453 1 Pt s
5 1.690543 1 Pt s 31 -1.672593 1 Pt dxx
34 -1.479800 1 Pt dyy 36 -1.485390 1 Pt dzz
25 -1.135238 1 Pt dxx 28 -1.111372 1 Pt dyy
30 -1.110258 1 Pt dzz 3 0.705907 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162733D-02
MO Center= 1.5D+00, 1.1D-09, 2.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050770 1 Pt s 61 1.334943 2 F px
60 -1.068445 2 F s 31 1.033014 1 Pt dxx
16 0.838848 1 Pt px 4 -0.576672 1 Pt s
34 -0.561509 1 Pt dyy 25 -0.558102 1 Pt dxx
56 -0.398933 2 F s 57 -0.309527 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162176D-02
MO Center= 6.4D-01, 2.5D-10, -3.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273054 1 Pt dxz 63 0.764227 2 F pz
27 -0.409800 1 Pt dxz 59 -0.384813 2 F pz
21 -0.349323 1 Pt dxz 18 -0.234641 1 Pt pz
55 -0.105468 2 F pz 51 -0.099791 2 F pz
32 0.050864 1 Pt dxy 15 -0.046500 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580032D-02
MO Center= 6.8D-01, -2.1D-09, 1.3D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224576 1 Pt dxy 62 0.805098 2 F py
26 -0.423886 1 Pt dxy 58 -0.397678 2 F py
20 -0.355398 1 Pt dxy 17 -0.259112 1 Pt py
54 -0.107157 2 F py 50 -0.101079 2 F py
14 -0.054872 1 Pt py 33 -0.048927 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765638D-02
MO Center= -1.4D-01, -3.4D-10, -9.8D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006444 1 Pt dyz 29 -0.596417 1 Pt dyz
23 -0.476423 1 Pt dyz 34 0.080261 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931099D-02
MO Center= -1.0D-01, -1.5D-10, -6.4D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017356 1 Pt dzz 34 0.968451 1 Pt dyy
28 -0.308118 1 Pt dyy 30 0.286982 1 Pt dzz
24 0.256423 1 Pt dzz 5 0.254003 1 Pt s
22 -0.218141 1 Pt dyy 61 0.217120 2 F px
35 -0.158868 1 Pt dyz 60 -0.155646 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046172D-01
MO Center= 2.1D-01, 1.5D-09, 1.5D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489444 2 F s 16 -2.492238 1 Pt px
56 -2.190376 2 F s 61 -1.605336 2 F px
31 -1.194354 1 Pt dxx 6 -1.079516 1 Pt s
4 -0.686451 1 Pt s 36 -0.442457 1 Pt dzz
34 -0.429669 1 Pt dyy 28 -0.287332 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457610D-01
MO Center= 7.3D-01, -7.3D-10, -6.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507335 1 Pt s 31 -2.287490 1 Pt dxx
60 2.130187 2 F s 16 -1.544006 1 Pt px
4 -1.124282 1 Pt s 61 0.748856 2 F px
30 -0.666266 1 Pt dzz 28 -0.650745 1 Pt dyy
6 -0.385750 1 Pt s 57 -0.334784 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579439D-01
MO Center= 9.3D-01, -1.0D-11, 3.3D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519885 1 Pt dxz 63 -1.853487 2 F pz
18 1.042931 1 Pt pz 27 -0.462503 1 Pt dxz
21 -0.294469 1 Pt dxz 59 0.265281 2 F pz
15 -0.184007 1 Pt pz 32 0.100685 1 Pt dxy
12 0.087650 1 Pt pz 62 -0.074058 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622836D-01
MO Center= 8.9D-01, 1.9D-10, 2.8D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554744 1 Pt dxy 62 -1.841408 2 F py
17 1.025553 1 Pt py 26 -0.496267 1 Pt dxy
20 -0.313971 1 Pt dxy 58 0.266765 2 F py
14 -0.178483 1 Pt py 33 -0.102078 1 Pt dxz
11 0.085673 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094835D-01
MO Center= -2.9D-01, 1.3D-10, 7.0D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374418 1 Pt s 4 -7.965701 1 Pt s
6 6.683665 1 Pt s 34 -4.341325 1 Pt dyy
36 -4.354386 1 Pt dzz 31 -4.055947 1 Pt dxx
25 -3.676737 1 Pt dxx 28 -3.669696 1 Pt dyy
30 -3.664363 1 Pt dzz 3 0.885078 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588171D-01
MO Center= -1.2D-01, 4.8D-11, -2.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698378 1 Pt py 11 -1.143701 1 Pt py
17 -0.691573 1 Pt py 45 -0.573801 1 Pt fyzz
43 -0.565021 1 Pt fyyy 38 -0.549387 1 Pt fxxy
32 0.315835 1 Pt dxy 8 -0.186916 1 Pt py
62 -0.184782 2 F py 15 -0.107814 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623727D-01
MO Center= -1.1D-01, 6.9D-12, -2.5D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697751 1 Pt pz 12 -1.143837 1 Pt pz
18 -0.678291 1 Pt pz 46 -0.579118 1 Pt fzzz
44 -0.564158 1 Pt fyyz 39 -0.514987 1 Pt fxxz
33 0.331372 1 Pt dxz 63 -0.202639 2 F pz
9 -0.187061 1 Pt pz 14 0.107789 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634117D-01
MO Center= -7.5D-03, 2.2D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638708 2 F s 13 -3.728814 1 Pt px
31 -2.251608 1 Pt dxx 61 -1.724441 2 F px
16 -1.574465 1 Pt px 10 1.427555 1 Pt px
4 -1.126202 1 Pt s 56 -0.779856 2 F s
37 0.762359 1 Pt fxxx 28 -0.655291 1 Pt dyy
Vector 33 Occ=0.000000D+00 E= 8.286879D-01
MO Center= -4.2D-02, -1.3D-09, -1.3D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.241982 1 Pt s 4 -19.429260 1 Pt s
25 -10.292345 1 Pt dxx 28 -10.042210 1 Pt dyy
30 -10.059380 1 Pt dzz 31 -5.833626 1 Pt dxx
34 -5.779805 1 Pt dyy 36 -5.770503 1 Pt dzz
6 5.477241 1 Pt s 3 3.948521 1 Pt s
Vector 34 Occ=0.000000D+00 E= 9.199524D-01
MO Center= 6.9D-01, -7.3D-11, -1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.369398 1 Pt fxxz 27 1.090466 1 Pt dxz
59 0.931409 2 F pz 21 -0.861184 1 Pt dxz
33 -0.518364 1 Pt dxz 55 -0.511254 2 F pz
63 -0.475366 2 F pz 15 -0.355007 1 Pt pz
72 -0.321657 2 F dxz 44 -0.273609 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 9.286317D-01
MO Center= 7.0D-01, -8.2D-10, 7.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.327472 1 Pt fxxy 26 1.092358 1 Pt dxy
58 0.931392 2 F py 20 -0.880105 1 Pt dxy
32 -0.520879 1 Pt dxy 54 -0.521577 2 F py
62 -0.471853 2 F py 71 -0.326097 2 F dxy
14 -0.301127 1 Pt py 43 -0.248994 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.037552D+00
MO Center= 1.6D+00, -3.4D-09, -2.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.078355 1 Pt s 56 5.389463 2 F s
4 -4.131706 1 Pt s 60 -3.665690 2 F s
28 -2.374591 1 Pt dyy 6 2.245356 1 Pt s
30 -2.222215 1 Pt dzz 52 -1.924169 2 F s
25 -1.882639 1 Pt dxx 36 -1.274807 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.069411D+00
MO Center= -2.6D-02, 5.9D-10, -2.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.720106 2 F s 5 1.693747 1 Pt s
28 -1.472960 1 Pt dyy 60 1.433658 2 F s
4 -1.410215 1 Pt s 31 -1.206961 1 Pt dxx
13 1.199916 1 Pt px 57 1.065335 2 F px
25 0.944651 1 Pt dxx 37 -0.939380 1 Pt fxxx
Vector 38 Occ=0.000000D+00 E= 1.073625D+00
MO Center= -1.4D-01, 1.0D-10, -6.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.877873 1 Pt dyz 23 -1.888717 1 Pt dyz
35 -1.385606 1 Pt dyz 28 0.115193 1 Pt dyy
30 -0.115295 1 Pt dzz 22 -0.075615 1 Pt dyy
24 0.075651 1 Pt dzz 34 -0.055495 1 Pt dyy
36 0.055478 1 Pt dzz 74 0.053671 2 F dyz
Vector 39 Occ=0.000000D+00 E= 1.076709D+00
MO Center= -1.0D-01, -6.6D-10, 4.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.740649 1 Pt dzz 24 -1.022984 1 Pt dzz
28 -0.942151 1 Pt dyy 5 -0.827802 1 Pt s
22 0.739687 1 Pt dyy 34 0.722392 1 Pt dyy
4 0.639413 1 Pt s 36 -0.568523 1 Pt dzz
13 -0.474452 1 Pt px 57 -0.455332 2 F px
Vector 40 Occ=0.000000D+00 E= 1.107777D+00
MO Center= -1.1D-01, -8.2D-08, 2.9D-09, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.820010 1 Pt fxyz 74 0.200702 2 F dyz
40 0.152684 1 Pt fxyy 42 -0.152681 1 Pt fxzz
Vector 41 Occ=0.000000D+00 E= 1.107881D+00
MO Center= -3.4D-01, 8.2D-08, 8.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.376468 1 Pt dxz 33 -1.558280 1 Pt dxz
39 -1.493958 1 Pt fxxz 21 -1.475002 1 Pt dxz
44 0.869374 1 Pt fyyz 63 0.425539 2 F pz
18 -0.234165 1 Pt pz 46 0.125709 1 Pt fzzz
72 0.114030 2 F dxz 15 0.110961 1 Pt pz
Vector 42 Occ=0.000000D+00 E= 1.111260D+00
MO Center= -1.1D-01, -5.3D-10, -3.4D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.920045 1 Pt fxzz 40 1.898071 1 Pt fxyy
41 -0.305214 1 Pt fxyz 73 0.112435 2 F dyy
5 0.111390 1 Pt s 13 0.094971 1 Pt px
75 -0.089101 2 F dzz 56 -0.074370 2 F s
4 -0.069277 1 Pt s 28 -0.047061 1 Pt dyy
Vector 43 Occ=0.000000D+00 E= 1.124354D+00
MO Center= -3.1D-01, 5.0D-09, -1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.147159 1 Pt dxy 32 -1.399973 1 Pt dxy
20 -1.343349 1 Pt dxy 38 -1.332694 1 Pt fxxy
45 -0.817902 1 Pt fyzz 43 0.675372 1 Pt fyyy
62 0.382739 2 F py 17 -0.203578 1 Pt py
44 -0.146916 1 Pt fyyz 71 0.108444 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.137490D+00
MO Center= -1.5D-01, 2.4D-11, -2.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.227195 1 Pt fyyz 46 -0.819531 1 Pt fzzz
27 -0.605444 1 Pt dxz 33 0.398477 1 Pt dxz
21 0.366722 1 Pt dxz 39 0.360664 1 Pt fxxz
45 -0.277794 1 Pt fyzz 63 -0.157028 2 F pz
59 0.101387 2 F pz 43 0.089489 1 Pt fyyy
Vector 45 Occ=0.000000D+00 E= 1.138926D+00
MO Center= -1.9D-01, 4.2D-09, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.221255 1 Pt fyzz 26 1.183562 1 Pt dxy
32 -0.772850 1 Pt dxy 20 -0.731956 1 Pt dxy
38 -0.712762 1 Pt fxxy 43 -0.537894 1 Pt fyyy
62 0.254592 2 F py 44 0.243426 1 Pt fyyz
17 -0.125460 1 Pt py 58 -0.111401 2 F py
Vector 46 Occ=0.000000D+00 E= 1.226860D+00
MO Center= 1.2D+00, -2.4D-09, -2.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.081524 1 Pt s 4 -2.661795 1 Pt s
57 1.879767 2 F px 56 -1.669370 2 F s
25 -1.461987 1 Pt dxx 36 -1.236224 1 Pt dzz
6 1.209054 1 Pt s 34 -1.208795 1 Pt dyy
13 1.040319 1 Pt px 61 -0.963743 2 F px
Vector 47 Occ=0.000000D+00 E= 1.227231D+00
MO Center= 1.4D+00, 8.1D-10, 2.0D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.492443 2 F pz 27 -1.267934 1 Pt dxz
39 -1.181888 1 Pt fxxz 63 -1.078298 2 F pz
33 0.873893 1 Pt dxz 21 0.677397 1 Pt dxz
55 -0.621734 2 F pz 72 0.465004 2 F dxz
18 0.319292 1 Pt pz 46 0.288691 1 Pt fzzz
Vector 48 Occ=0.000000D+00 E= 1.233478D+00
MO Center= 1.4D+00, -1.9D-09, 6.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.486539 2 F py 26 -1.242912 1 Pt dxy
38 -1.178654 1 Pt fxxy 62 -1.069889 2 F py
32 0.857277 1 Pt dxy 20 0.674040 1 Pt dxy
54 -0.623906 2 F py 71 0.474212 2 F dxy
45 0.351550 1 Pt fyzz 17 0.318898 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.398291D+00
MO Center= 4.9D-01, -2.4D-09, -2.2D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.559735 1 Pt s 4 -4.765046 1 Pt s
56 -3.804764 2 F s 60 3.437082 2 F s
30 -3.243001 1 Pt dzz 28 -3.200629 1 Pt dyy
31 -2.471991 1 Pt dxx 34 -1.251851 1 Pt dyy
36 -1.233007 1 Pt dzz 61 -1.111665 2 F px
Vector 50 Occ=0.000000D+00 E= 1.776760D+00
MO Center= 1.6D+00, -8.7D-12, -1.3D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712346 2 F dyz 41 -0.571525 1 Pt fxyz
29 -0.108441 1 Pt dyz 23 0.081866 1 Pt dyz
35 -0.074484 1 Pt dyz 73 0.068502 2 F dyy
75 -0.068502 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.777211D+00
MO Center= 1.6D+00, -7.1D-12, -1.6D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.858476 2 F dyy 75 -0.853747 2 F dzz
42 0.292094 1 Pt fxzz 40 -0.281822 1 Pt fxyy
74 -0.136995 2 F dyz 30 0.062379 1 Pt dzz
28 -0.046381 1 Pt dyy 41 0.045919 1 Pt fxyz
24 -0.042296 1 Pt dzz 22 0.039822 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 2.011943D+00
MO Center= 8.7D-01, 1.4D-11, 4.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.230941 1 Pt fxxz 15 2.052329 1 Pt pz
72 -1.376501 2 F dxz 44 -1.171710 1 Pt fyyz
46 -1.169348 1 Pt fzzz 27 -0.809499 1 Pt dxz
21 0.383471 1 Pt dxz 12 -0.325075 1 Pt pz
9 0.280391 1 Pt pz 33 0.208364 1 Pt dxz
Vector 53 Occ=0.000000D+00 E= 2.017119D+00
MO Center= 8.4D-01, 4.2D-10, -1.8D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.276499 1 Pt fxxy 14 2.096457 1 Pt py
71 -1.358422 2 F dxy 43 -1.193290 1 Pt fyyy
45 -1.187855 1 Pt fyzz 26 -0.801719 1 Pt dxy
20 0.381506 1 Pt dxy 11 -0.334562 1 Pt py
8 0.284464 1 Pt py 32 0.205595 1 Pt dxy
Vector 54 Occ=0.000000D+00 E= 2.118530D+00
MO Center= 3.6D-01, 1.7D-09, -7.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.813622 1 Pt py 43 -2.398527 1 Pt fyyy
45 -2.407312 1 Pt fyzz 38 -1.529462 1 Pt fxxy
71 1.030520 2 F dxy 11 -0.789863 1 Pt py
26 0.597478 1 Pt dxy 8 0.385599 1 Pt py
17 -0.299175 1 Pt py 20 -0.283503 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.124377D+00
MO Center= 3.4D-01, 7.4D-11, 1.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.833320 1 Pt pz 46 -2.419769 1 Pt fzzz
44 -2.405405 1 Pt fyyz 39 -1.544284 1 Pt fxxz
72 1.011706 2 F dxz 12 -0.792491 1 Pt pz
27 0.586540 1 Pt dxz 9 0.388495 1 Pt pz
18 -0.300495 1 Pt pz 21 -0.278966 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.341762D+00
MO Center= -2.2D-01, -5.6D-11, -5.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.735828 1 Pt px 5 5.512578 1 Pt s
40 -3.739839 1 Pt fxyy 42 -3.719780 1 Pt fxzz
37 -2.810773 1 Pt fxxx 60 -1.996471 2 F s
10 -1.647714 1 Pt px 28 -1.558853 1 Pt dyy
30 -1.559707 1 Pt dzz 4 -1.005352 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.486472D+00
MO Center= 2.7D-02, -4.3D-10, -4.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.733324 1 Pt s 25 -6.199686 1 Pt dxx
28 -6.046707 1 Pt dyy 30 -6.048606 1 Pt dzz
3 -4.280542 1 Pt s 31 -2.444277 1 Pt dxx
34 -2.284085 1 Pt dyy 36 -2.283391 1 Pt dzz
6 1.713267 1 Pt s 13 -1.376261 1 Pt px
Vector 58 Occ=0.000000D+00 E= 2.801523D+00
MO Center= 1.2D+00, -7.0D-12, 5.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.128889 2 F s 25 -2.711199 1 Pt dxx
5 2.401334 1 Pt s 13 -1.971814 1 Pt px
57 -1.926558 2 F px 40 1.110925 1 Pt fxyy
42 1.112563 1 Pt fxzz 60 -1.083252 2 F s
52 -1.019734 2 F s 73 -0.959530 2 F dyy
Vector 59 Occ=0.000000D+00 E= 3.762878D+00
MO Center= 1.7D+00, 7.1D-11, 6.3D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.573896 2 F s 60 -2.807215 2 F s
73 -2.194102 2 F dyy 75 -2.195986 2 F dzz
70 -2.030135 2 F dxx 16 0.681733 1 Pt px
6 0.570878 1 Pt s 61 0.568858 2 F px
48 -0.417717 2 F s 57 -0.393352 2 F px
Vector 60 Occ=0.000000D+00 E= 6.075635D+00
MO Center= 1.7D+00, -2.0D-12, -1.6D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.520762 2 F pz 51 -1.260068 2 F pz
59 -0.920228 2 F pz 63 0.435956 2 F pz
27 0.178163 1 Pt dxz 33 -0.136507 1 Pt dxz
18 -0.118068 1 Pt pz 15 0.096747 1 Pt pz
39 0.078435 1 Pt fxxz 54 0.060761 2 F py
Vector 61 Occ=0.000000D+00 E= 6.083801D+00
MO Center= 1.7D+00, -2.2D-11, -1.5D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.518499 2 F py 50 -1.261156 2 F py
58 -0.918336 2 F py 62 0.435076 2 F py
26 0.177946 1 Pt dxy 32 -0.136244 1 Pt dxy
17 -0.117841 1 Pt py 14 0.096554 1 Pt py
38 0.078329 1 Pt fxxy 55 -0.060670 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.168428D+00
MO Center= 1.7D+00, -4.6D-12, -4.8D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.457550 1 Pt s 53 -1.586382 2 F px
49 1.267756 2 F px 57 1.129502 2 F px
4 -0.951992 1 Pt s 28 -0.723564 1 Pt dyy
30 -0.723347 1 Pt dzz 56 -0.702844 2 F s
25 -0.653231 1 Pt dxx 34 -0.515420 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.816505D+00
MO Center= 1.7D+00, -1.5D-12, -7.5D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.942921 2 F dyz 74 -0.904913 2 F dyz
67 0.077754 2 F dyy 69 -0.077754 2 F dzz
41 0.072353 1 Pt fxyz 73 -0.036214 2 F dyy
75 0.036214 2 F dzz 35 0.036014 1 Pt dyz
Vector 64 Occ=0.000000D+00 E= 8.817541D+00
MO Center= 1.7D+00, -1.3D-12, -1.0D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.974359 2 F dzz 67 0.968530 2 F dyy
75 0.455470 2 F dzz 73 -0.449376 2 F dyy
68 -0.155506 2 F dyz 74 0.072423 2 F dyz
42 -0.038999 1 Pt fxzz 40 0.033368 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 8.906539D+00
MO Center= 1.7D+00, -4.3D-13, -2.0D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960918 2 F dxz 72 -0.993827 2 F dxz
27 -0.219138 1 Pt dxz 15 -0.193554 1 Pt pz
39 -0.143171 1 Pt fxxz 44 0.115377 1 Pt fyyz
46 0.115535 1 Pt fzzz 65 0.078346 2 F dxy
21 0.076043 1 Pt dxz 12 0.065428 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 8.911743D+00
MO Center= 1.7D+00, -2.8D-12, -6.4D-13, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960933 2 F dxy 71 -0.992794 2 F dxy
26 -0.218984 1 Pt dxy 14 -0.193095 1 Pt py
38 -0.143394 1 Pt fxxy 43 0.115194 1 Pt fyyy
45 0.115339 1 Pt fyzz 66 -0.078347 2 F dxz
20 0.076173 1 Pt dxy 11 0.065287 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.331737D+00
MO Center= 1.7D+00, -5.0D-12, -5.0D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236490 2 F s 64 -1.160560 2 F dxx
13 -0.993707 1 Pt px 25 -0.893351 1 Pt dxx
57 -0.743141 2 F px 70 0.622887 2 F dxx
4 0.617385 1 Pt s 73 -0.606759 2 F dyy
75 -0.601940 2 F dzz 67 0.593994 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.306195D+01
MO Center= -1.4D-01, 7.0D-12, 6.9D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.300915 1 Pt s 3 -13.839777 1 Pt s
19 -11.310724 1 Pt dxx 22 -11.326624 1 Pt dyy
24 -11.326737 1 Pt dzz 2 -6.322471 1 Pt s
5 2.853969 1 Pt s 1 2.400062 1 Pt s
25 -1.089484 1 Pt dxx 28 -1.056918 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.247328D+01
MO Center= 1.7D+00, -8.7D-11, -8.6D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552227 2 F s 56 4.905507 2 F s
64 -3.351876 2 F dxx 67 -3.340826 2 F dyy
69 -3.341121 2 F dzz 73 -2.635498 2 F dyy
75 -2.635348 2 F dzz 70 -2.608418 2 F dxx
48 -2.102803 2 F s 60 -1.769797 2 F s
Vector 70 Occ=0.000000D+00 E= 4.954924D+01
MO Center= -1.4D-01, -5.2D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321682 1 Pt py 8 -3.258601 1 Pt py
43 -2.746953 1 Pt fyyy 45 -2.746958 1 Pt fyzz
38 -2.733002 1 Pt fxxy 14 2.442547 1 Pt py
12 -0.172894 1 Pt pz 17 -0.135256 1 Pt py
9 0.130364 1 Pt pz 44 0.109895 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.955236D+01
MO Center= -1.4D-01, -2.3D-13, -5.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321684 1 Pt pz 9 -3.258611 1 Pt pz
44 -2.746919 1 Pt fyyz 46 -2.746918 1 Pt fzzz
39 -2.733028 1 Pt fxxz 15 2.442505 1 Pt pz
11 0.172894 1 Pt py 18 -0.135249 1 Pt pz
8 -0.130365 1 Pt py 43 -0.109894 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.060250D+01
MO Center= -1.4D-01, 1.8D-13, 2.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191663 1 Pt px 7 -3.275572 1 Pt px
13 3.131228 1 Pt px 37 -3.014812 1 Pt fxxx
40 -3.025923 1 Pt fxyy 42 -3.025962 1 Pt fxzz
60 -0.846242 2 F s 5 0.539717 1 Pt s
31 0.352249 1 Pt dxx 61 0.330087 2 F px
Vector 73 Occ=0.000000D+00 E= 7.974742D+01
MO Center= -1.4D-01, -2.2D-12, -2.1D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.948715 1 Pt s 2 -9.880418 1 Pt s
19 -9.558069 1 Pt dxx 22 -9.563656 1 Pt dyy
24 -9.563651 1 Pt dzz 3 -8.943921 1 Pt s
1 4.698278 1 Pt s 5 -0.459680 1 Pt s
6 -0.134359 1 Pt s 31 0.106077 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.381275D+01
MO Center= 1.7D+00, -1.6D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.118066 2 F s 48 -4.116364 2 F s
56 4.043059 2 F s 47 2.739509 2 F s
64 -2.009566 2 F dxx 67 -1.999939 2 F dyy
69 -1.999938 2 F dzz 73 -1.956074 2 F dyy
75 -1.956077 2 F dzz 70 -1.927406 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.007840D+02
MO Center= -1.4D-01, -3.7D-15, -3.8D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478481 1 Pt s 2 -4.539403 1 Pt s
19 -3.861898 1 Pt dxx 22 -3.863948 1 Pt dyy
24 -3.863947 1 Pt dzz 3 -3.486693 1 Pt s
1 3.408567 1 Pt s 5 -0.282158 1 Pt s
28 0.073786 1 Pt dyy 30 0.073786 1 Pt dzz
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-130535-perm/dft-pbe0-130535.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 120.6 date: Sun Oct 17 16:31:06 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675488777110
One electron energy = -433.097860413253
Coulomb energy = 189.099916903369
Exchange-Corr. energy = -21.709160949306
Nuclear repulsion energy = 47.031615682080
Numeric. integr. density = 26.000005081226
Total iterative time = 7.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634365D+00
MO Center= -1.3D-01, 1.3D-11, 1.1D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493485 1 Pt px 7 0.456047 1 Pt px
13 0.106895 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578212D+00
MO Center= -1.4D-01, -8.4D-14, 4.0D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492826 1 Pt py 8 0.455598 1 Pt py
14 0.108969 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565786D+00
MO Center= -1.4D-01, 5.0D-12, 6.3D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492007 1 Pt pz 9 0.454810 1 Pt pz
15 0.109157 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.481699D+00
MO Center= 1.6D+00, 3.0D-10, 2.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606087 2 F s 56 0.412940 2 F s
48 -0.197407 2 F s 47 -0.128679 2 F s
3 -0.093718 1 Pt s 10 -0.063817 1 Pt px
25 0.059270 1 Pt dxx 4 0.056668 1 Pt s
5 -0.054880 1 Pt s 19 0.053622 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.124781D-01
MO Center= 1.2D+00, 1.6D-10, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.379554 1 Pt dxx 53 -0.365973 2 F px
57 -0.278181 2 F px 25 0.258131 1 Pt dxx
49 -0.247382 2 F px 24 -0.219234 1 Pt dzz
22 -0.190504 1 Pt dyy 3 -0.176459 1 Pt s
52 -0.133804 2 F s 56 -0.118942 2 F s
Vector 8 Occ=1.000000D+00 E=-7.720110D-01
MO Center= 1.0D+00, -7.1D-10, 5.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.690291 1 Pt dxy 54 0.366815 2 F py
26 0.351233 1 Pt dxy 58 0.305725 2 F py
50 0.251377 2 F py 32 0.069386 1 Pt dxy
71 -0.038599 2 F dxy 14 0.032532 1 Pt py
11 -0.030219 1 Pt py 21 -0.027580 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.472854D-01
MO Center= 1.1D+00, -2.4D-12, -6.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.676343 1 Pt dxz 55 0.362830 2 F pz
27 0.357174 1 Pt dxz 59 0.309146 2 F pz
51 0.249394 2 F pz 33 0.075898 1 Pt dxz
72 -0.039293 2 F dxz 15 0.037435 1 Pt pz
12 -0.033287 1 Pt pz 20 0.027023 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.500591D-01
MO Center= -1.2D-01, -2.1D-09, -1.0D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.635480 1 Pt dzz 22 -0.563157 1 Pt dyy
30 0.341925 1 Pt dzz 28 -0.269949 1 Pt dyy
23 0.095911 1 Pt dyz 19 -0.085004 1 Pt dxx
36 0.083117 1 Pt dzz 34 -0.060940 1 Pt dyy
3 -0.054987 1 Pt s 29 0.048961 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.478453D-01
MO Center= 4.5D-01, 2.2D-09, -4.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.045872 1 Pt dxy 26 0.494302 1 Pt dxy
54 -0.299225 2 F py 58 -0.262441 2 F py
50 -0.205685 2 F py 32 0.111705 1 Pt dxy
14 -0.064254 1 Pt py 11 0.052687 1 Pt py
38 -0.046111 1 Pt fxxy 21 -0.041787 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.468333D-01
MO Center= -1.4D-01, 9.2D-11, 4.3D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212322 1 Pt dyz 29 0.620418 1 Pt dyz
35 0.147732 1 Pt dyz 22 0.048505 1 Pt dyy
24 -0.048503 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.197608D-01
MO Center= 4.4D-01, 7.5D-11, 2.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.034595 1 Pt dxz 27 0.506135 1 Pt dxz
55 -0.294966 2 F pz 59 -0.266230 2 F pz
51 -0.203541 2 F pz 33 0.125497 1 Pt dxz
15 -0.067970 1 Pt pz 12 0.054691 1 Pt pz
39 -0.042932 1 Pt fxxz 63 -0.042313 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.126217D-01
MO Center= 2.1D-01, 4.1D-11, 2.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.568777 1 Pt dxx 3 0.357361 1 Pt s
22 -0.352762 1 Pt dyy 28 -0.269089 1 Pt dyy
53 0.211503 2 F px 57 0.199999 2 F px
2 -0.191016 1 Pt s 30 -0.172431 1 Pt dzz
25 0.171238 1 Pt dxx 24 -0.164568 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.139693D-01
MO Center= -5.7D-01, -1.2D-09, -1.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.677948 1 Pt s 3 -0.490750 1 Pt s
60 -0.319829 2 F s 2 0.285933 1 Pt s
31 0.248667 1 Pt dxx 6 0.226309 1 Pt s
19 0.213956 1 Pt dxx 25 0.200609 1 Pt dxx
57 0.195940 2 F px 53 0.181359 2 F px
Vector 16 Occ=0.000000D+00 E=-2.172903D-01
MO Center= -2.6D-01, -1.0D-10, -2.3D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.909150 1 Pt pz 15 0.479646 1 Pt pz
12 -0.338162 1 Pt pz 9 -0.111347 1 Pt pz
21 0.108985 1 Pt dxz 39 -0.094670 1 Pt fxxz
55 -0.088088 2 F pz 33 -0.077329 1 Pt dxz
44 -0.071868 1 Pt fyyz 59 -0.069826 2 F pz
Vector 17 Occ=0.000000D+00 E=-2.169018D-01
MO Center= -2.6D-01, -2.1D-09, 7.4D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904794 1 Pt py 14 0.478844 1 Pt py
11 -0.338191 1 Pt py 8 -0.111573 1 Pt py
20 0.106483 1 Pt dxy 32 -0.088064 1 Pt dxy
38 -0.087312 1 Pt fxxy 54 -0.086003 2 F py
43 -0.070659 1 Pt fyyy 45 -0.068608 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.500812D-01
MO Center= 9.1D-02, 3.7D-09, 3.7D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.213201 1 Pt px 6 0.641508 1 Pt s
60 -0.437218 2 F s 13 0.233412 1 Pt px
19 0.215166 1 Pt dxx 5 0.201841 1 Pt s
56 -0.198267 2 F s 10 -0.180017 1 Pt px
52 -0.175420 2 F s 4 -0.124108 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.121834D-02
MO Center= -7.7D-01, 1.5D-10, 2.0D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.221297 1 Pt s 4 -2.013185 1 Pt s
31 -1.579863 1 Pt dxx 5 1.493847 1 Pt s
34 -1.390855 1 Pt dyy 36 -1.386926 1 Pt dzz
25 -1.069019 1 Pt dxx 28 -1.046681 1 Pt dyy
30 -1.048232 1 Pt dzz 3 0.687670 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.078542D-02
MO Center= 1.4D+00, 2.1D-09, 6.8D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.048040 1 Pt s 61 1.333144 2 F px
60 -1.266815 2 F s 31 1.101258 1 Pt dxx
16 0.990320 1 Pt px 4 -0.577533 1 Pt s
25 -0.541824 1 Pt dxx 36 -0.525097 1 Pt dzz
34 -0.380721 1 Pt dyy 56 -0.370351 2 F s
Vector 21 Occ=0.000000D+00 E= 4.315118D-02
MO Center= 5.7D-01, -2.3D-09, 1.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.331170 1 Pt dxy 62 0.712448 2 F py
26 -0.394111 1 Pt dxy 58 -0.365982 2 F py
20 -0.357477 1 Pt dxy 17 -0.221647 1 Pt py
54 -0.103427 2 F py 50 -0.096932 2 F py
33 -0.053185 1 Pt dxz 63 -0.028465 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.605771D-02
MO Center= -1.2D-01, -1.2D-10, 1.3D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.009258 1 Pt dyy 36 -0.986070 1 Pt dzz
30 0.294396 1 Pt dzz 28 -0.281934 1 Pt dyy
22 -0.246395 1 Pt dyy 24 0.229074 1 Pt dzz
35 -0.159500 1 Pt dyz 5 -0.134029 1 Pt s
60 0.125347 2 F s 61 -0.120886 2 F px
Vector 23 Occ=0.000000D+00 E= 4.629572D-02
MO Center= -1.3D-01, 2.7D-08, -2.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001198 1 Pt dyz 29 -0.579559 1 Pt dyz
23 -0.477243 1 Pt dyz 34 0.079984 1 Pt dyy
36 -0.079986 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.638758D-02
MO Center= 5.7D-01, -2.8D-08, -1.3D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.334470 1 Pt dxz 63 0.716741 2 F pz
27 -0.410253 1 Pt dxz 59 -0.375197 2 F pz
21 -0.358410 1 Pt dxz 18 -0.222270 1 Pt pz
55 -0.102690 2 F pz 51 -0.097444 2 F pz
32 0.053317 1 Pt dxy 62 0.028637 2 F py
Vector 25 Occ=0.000000D+00 E= 9.532410D-02
MO Center= 1.5D-01, 2.2D-09, 2.0D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.343141 2 F s 16 -2.427186 1 Pt px
56 -2.178624 2 F s 61 -1.572958 2 F px
31 -1.184506 1 Pt dxx 6 -0.892303 1 Pt s
4 -0.832700 1 Pt s 34 -0.558867 1 Pt dyy
36 -0.538757 1 Pt dzz 30 -0.354379 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.372699D-01
MO Center= 8.5D-01, -8.7D-10, -9.3D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.434111 1 Pt s 31 -2.222583 1 Pt dxx
60 2.217622 2 F s 16 -1.578443 1 Pt px
4 -1.072490 1 Pt s 61 0.771874 2 F px
28 -0.627534 1 Pt dyy 30 -0.619950 1 Pt dzz
6 -0.479367 1 Pt s 57 -0.350779 2 F px
Vector 27 Occ=0.000000D+00 E= 1.509388D-01
MO Center= 9.7D-01, -1.4D-10, -4.6D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.474509 1 Pt dxy 62 -1.866579 2 F py
17 1.064685 1 Pt py 26 -0.426699 1 Pt dxy
20 -0.283822 1 Pt dxy 58 0.262300 2 F py
14 -0.232062 1 Pt py 11 0.109487 1 Pt py
33 -0.098871 1 Pt dxz 63 0.074581 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532165D-01
MO Center= 9.7D-01, -2.0D-11, 1.4D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.483656 1 Pt dxz 63 -1.870764 2 F pz
18 1.060671 1 Pt pz 27 -0.442623 1 Pt dxz
21 -0.285738 1 Pt dxz 59 0.269454 2 F pz
15 -0.231034 1 Pt pz 12 0.109310 1 Pt pz
32 0.099237 1 Pt dxy 62 -0.074748 2 F py
Vector 29 Occ=0.000000D+00 E= 1.975867D-01
MO Center= -2.8D-01, 1.9D-10, 2.3D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.004704 1 Pt s 4 -7.758575 1 Pt s
6 6.734820 1 Pt s 34 -4.303677 1 Pt dyy
36 -4.296701 1 Pt dzz 31 -4.045319 1 Pt dxx
25 -3.579073 1 Pt dxx 28 -3.586161 1 Pt dyy
30 -3.588830 1 Pt dzz 3 0.847506 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.357099D-01
MO Center= -8.7D-02, 5.7D-12, -1.4D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668502 1 Pt pz 12 -1.132681 1 Pt pz
18 -0.685430 1 Pt pz 44 -0.556947 1 Pt fyyz
39 -0.550707 1 Pt fxxz 46 -0.550274 1 Pt fzzz
33 0.358547 1 Pt dxz 63 -0.237674 2 F pz
9 -0.186897 1 Pt pz 14 0.106621 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.360287D-01
MO Center= -8.3D-02, -3.2D-10, 3.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661468 1 Pt py 11 -1.130195 1 Pt py
17 -0.681982 1 Pt py 43 -0.553704 1 Pt fyyy
45 -0.549078 1 Pt fyzz 38 -0.530098 1 Pt fxxy
32 0.364264 1 Pt dxy 62 -0.243887 2 F py
8 -0.186932 1 Pt py 15 -0.106340 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.447769D-01
MO Center= 1.7D-02, 2.3D-10, 2.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.722123 2 F s 13 -3.694897 1 Pt px
31 -2.217783 1 Pt dxx 61 -1.760653 2 F px
16 -1.604511 1 Pt px 10 1.412513 1 Pt px
4 -0.991414 1 Pt s 56 -0.794729 2 F s
37 0.755313 1 Pt fxxx 30 -0.580638 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.551220D+00
MO Center= -1.3D-01, -4.2D-12, -7.5D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491136 1 Pt px 7 0.455547 1 Pt px
13 0.112636 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529107D+00
MO Center= -1.4D-01, 6.3D-12, 2.4D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494782 1 Pt pz 9 0.457519 1 Pt pz
15 0.110732 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528576D+00
MO Center= -1.4D-01, 2.1D-11, 2.4D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493854 1 Pt py 8 0.457378 1 Pt py
14 0.112551 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.448380D+00
MO Center= 1.6D+00, 2.8D-10, 2.8D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596275 2 F s 56 0.420146 2 F s
48 -0.195569 2 F s 47 -0.127584 2 F s
3 -0.094305 1 Pt s 10 -0.068333 1 Pt px
25 0.061677 1 Pt dxx 5 -0.059171 1 Pt s
4 0.056833 1 Pt s 19 0.052683 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.682924D-01
MO Center= 1.3D+00, -5.7D-12, -8.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381820 2 F px 57 0.306901 2 F px
19 -0.303953 1 Pt dxx 49 0.257992 2 F px
25 -0.246410 1 Pt dxx 3 0.209500 1 Pt s
22 0.207272 1 Pt dyy 52 0.137287 2 F s
24 0.134182 1 Pt dzz 4 -0.121324 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.321020D-01
MO Center= 1.1D+00, -7.8D-12, -6.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.631534 1 Pt dxz 55 0.371279 2 F pz
27 0.335621 1 Pt dxz 59 0.323583 2 F pz
51 0.255762 2 F pz 33 0.074987 1 Pt dxz
72 -0.040970 2 F dxz 15 0.035336 1 Pt pz
12 -0.033730 1 Pt pz 39 0.030769 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.939303D-01
MO Center= 1.2D+00, -6.8D-10, 6.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528276 1 Pt dxy 54 0.383693 2 F py
58 0.349117 2 F py 26 0.301449 1 Pt dxy
50 0.263180 2 F py 32 0.075775 1 Pt dxy
14 0.061902 1 Pt py 11 -0.050293 1 Pt py
71 -0.047409 2 F dxy 38 0.042796 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.093409D-01
MO Center= -1.4D-01, -2.0D-10, 1.5D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214856 1 Pt dyz 29 0.608235 1 Pt dyz
35 0.164468 1 Pt dyz 22 0.048639 1 Pt dyy
24 -0.048635 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.074460D-01
MO Center= -1.0D-01, 1.7D-10, -6.8D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650797 1 Pt dyy 24 -0.516839 1 Pt dzz
28 0.352690 1 Pt dyy 30 -0.232781 1 Pt dzz
19 -0.144729 1 Pt dxx 34 0.100845 1 Pt dyy
3 -0.099463 1 Pt s 23 -0.093496 1 Pt dyz
53 -0.067556 2 F px 57 -0.066535 2 F px
Vector 12 Occ=1.000000D+00 E=-5.988053D-01
MO Center= 3.7D-01, 2.2D-10, 6.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.057500 1 Pt dxz 27 0.519947 1 Pt dxz
55 -0.279105 2 F pz 59 -0.255039 2 F pz
51 -0.192597 2 F pz 33 0.139566 1 Pt dxz
15 -0.064822 1 Pt pz 12 0.052331 1 Pt pz
63 -0.047068 2 F pz 20 0.042251 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.730086D-01
MO Center= 2.3D-01, 2.5D-10, -1.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.077105 1 Pt dxy 26 0.556720 1 Pt dxy
54 -0.244734 2 F py 58 -0.234549 2 F py
32 0.191609 1 Pt dxy 50 -0.168255 2 F py
62 -0.061024 2 F py 14 -0.058903 1 Pt py
11 0.050723 1 Pt py 21 -0.043035 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.622368D-01
MO Center= 7.8D-03, -1.7D-10, -3.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.520625 1 Pt dxx 24 -0.401750 1 Pt dzz
3 0.370481 1 Pt s 30 -0.276974 1 Pt dzz
5 -0.272268 1 Pt s 2 -0.214948 1 Pt s
25 0.193276 1 Pt dxx 57 0.131989 2 F px
53 0.126489 2 F px 28 -0.117741 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.801230D-01
MO Center= -5.8D-01, -1.0D-09, -7.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.673902 1 Pt s 3 -0.399860 1 Pt s
60 -0.342893 2 F s 19 0.295300 1 Pt dxx
31 0.280536 1 Pt dxx 6 0.262723 1 Pt s
2 0.241204 1 Pt s 57 0.216950 2 F px
25 0.213596 1 Pt dxx 53 0.195097 2 F px
Vector 16 Occ=0.000000D+00 E=-1.999995D-01
MO Center= -2.4D-01, -2.5D-09, 1.5D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932442 1 Pt py 14 0.410893 1 Pt py
11 -0.305939 1 Pt py 20 0.119609 1 Pt dxy
8 -0.104244 1 Pt py 54 -0.097442 2 F py
58 -0.082048 2 F py 38 -0.078903 1 Pt fxxy
62 -0.073598 2 F py 50 -0.064208 2 F py
Vector 17 Occ=0.000000D+00 E=-1.983365D-01
MO Center= -2.7D-01, -1.4D-10, -2.6D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926841 1 Pt pz 15 0.400331 1 Pt pz
12 -0.301978 1 Pt pz 21 0.115801 1 Pt dxz
9 -0.103786 1 Pt pz 33 -0.103434 1 Pt dxz
55 -0.088799 2 F pz 59 -0.069146 2 F pz
46 -0.061144 1 Pt fzzz 39 -0.060381 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.383808D-01
MO Center= 2.4D-01, 4.7D-09, 4.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.286961 1 Pt px 6 0.781018 1 Pt s
60 -0.561748 2 F s 5 0.287250 1 Pt s
19 0.228450 1 Pt dxx 13 0.205044 1 Pt px
56 -0.194828 2 F s 52 -0.182056 2 F s
4 -0.174794 1 Pt s 10 -0.158671 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.263358D-02
MO Center= -8.3D-01, -1.8D-10, -2.3D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.338471 1 Pt s 4 -2.135110 1 Pt s
5 1.687586 1 Pt s 31 -1.676006 1 Pt dxx
34 -1.480801 1 Pt dyy 36 -1.486187 1 Pt dzz
25 -1.136043 1 Pt dxx 28 -1.111527 1 Pt dyy
30 -1.110423 1 Pt dzz 3 0.706036 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.177569D-02
MO Center= 1.5D+00, 9.6D-10, 1.9D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.080633 1 Pt s 61 1.333166 2 F px
60 -1.059797 2 F s 31 1.020113 1 Pt dxx
16 0.828407 1 Pt px 4 -0.591624 1 Pt s
25 -0.566006 1 Pt dxx 34 -0.568266 1 Pt dyy
56 -0.399977 2 F s 57 -0.311179 2 F px
Vector 21 Occ=0.000000D+00 E= 5.157161D-02
MO Center= 6.5D-01, 2.4D-10, -3.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.270389 1 Pt dxz 63 0.766516 2 F pz
27 -0.408746 1 Pt dxz 59 -0.384996 2 F pz
21 -0.348415 1 Pt dxz 18 -0.236170 1 Pt pz
55 -0.105285 2 F pz 51 -0.099657 2 F pz
32 0.050757 1 Pt dxy 15 -0.047839 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.572082D-02
MO Center= 6.9D-01, -2.0D-09, 2.6D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.221922 1 Pt dxy 62 0.807364 2 F py
26 -0.422708 1 Pt dxy 58 -0.397742 2 F py
20 -0.354432 1 Pt dxy 17 -0.260758 1 Pt py
54 -0.106932 2 F py 50 -0.100909 2 F py
14 -0.056191 1 Pt py 33 -0.048821 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.776052D-02
MO Center= -1.3D-01, -3.3D-10, -2.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006438 1 Pt dyz 29 -0.596427 1 Pt dyz
23 -0.476417 1 Pt dyz 34 0.080261 1 Pt dyy
36 -0.080258 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.940734D-02
MO Center= -9.7D-02, -2.7D-10, -6.2D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.018982 1 Pt dzz 34 0.966515 1 Pt dyy
28 -0.309799 1 Pt dyy 30 0.285194 1 Pt dzz
5 0.261876 1 Pt s 24 0.256690 1 Pt dzz
22 -0.217781 1 Pt dyy 61 0.217800 2 F px
35 -0.158843 1 Pt dyz 60 -0.153346 2 F s
Vector 25 Occ=0.000000D+00 E= 1.047087D-01
MO Center= 2.2D-01, 1.6D-09, 1.6D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.499005 2 F s 16 -2.489045 1 Pt px
56 -2.192876 2 F s 61 -1.607709 2 F px
31 -1.179694 1 Pt dxx 6 -1.093752 1 Pt s
4 -0.664393 1 Pt s 36 -0.434191 1 Pt dzz
34 -0.422122 1 Pt dyy 28 -0.276946 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457218D-01
MO Center= 7.3D-01, -8.8D-10, -8.9D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.489223 1 Pt s 31 -2.289022 1 Pt dxx
60 2.150663 2 F s 16 -1.555056 1 Pt px
4 -1.115563 1 Pt s 61 0.748599 2 F px
30 -0.661963 1 Pt dzz 28 -0.646375 1 Pt dyy
6 -0.400802 1 Pt s 57 -0.332164 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579062D-01
MO Center= 9.3D-01, 6.1D-12, 5.5D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.526271 1 Pt dxz 63 -1.858200 2 F pz
18 1.050292 1 Pt pz 27 -0.463016 1 Pt dxz
21 -0.294610 1 Pt dxz 59 0.264253 2 F pz
15 -0.189631 1 Pt pz 32 0.100940 1 Pt dxy
12 0.090530 1 Pt pz 62 -0.074247 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622608D-01
MO Center= 8.8D-01, 3.2D-10, 1.6D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.560928 1 Pt dxy 62 -1.846118 2 F py
17 1.033198 1 Pt py 26 -0.496710 1 Pt dxy
20 -0.314010 1 Pt dxy 58 0.265773 2 F py
14 -0.185175 1 Pt py 33 -0.102325 1 Pt dxz
11 0.089003 1 Pt py 63 0.073764 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.096738D-01
MO Center= -2.9D-01, 1.7D-10, 1.2D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.376380 1 Pt s 4 -7.969768 1 Pt s
6 6.678957 1 Pt s 34 -4.342074 1 Pt dyy
36 -4.354976 1 Pt dzz 31 -4.064412 1 Pt dxx
25 -3.675953 1 Pt dxx 28 -3.671867 1 Pt dyy
30 -3.666651 1 Pt dzz 3 0.885341 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.590675D-01
MO Center= -1.1D-01, 7.8D-11, -1.3D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698140 1 Pt py 11 -1.143570 1 Pt py
17 -0.686515 1 Pt py 45 -0.573643 1 Pt fyzz
43 -0.564798 1 Pt fyyy 38 -0.549718 1 Pt fxxy
32 0.327858 1 Pt dxy 62 -0.192561 2 F py
8 -0.186891 1 Pt py 15 -0.107805 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.626471D-01
MO Center= -1.0D-01, 9.6D-12, -7.6D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697625 1 Pt pz 12 -1.143758 1 Pt pz
18 -0.673518 1 Pt pz 46 -0.578930 1 Pt fzzz
44 -0.563973 1 Pt fyyz 39 -0.515420 1 Pt fxxz
33 0.342427 1 Pt dxz 63 -0.209771 2 F pz
9 -0.187045 1 Pt pz 14 0.107785 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.653593D-01
MO Center= -3.1D-03, 2.4D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.644535 2 F s 13 -3.741748 1 Pt px
31 -2.240332 1 Pt dxx 61 -1.720849 2 F px
16 -1.572804 1 Pt px 10 1.431443 1 Pt px
4 -1.102391 1 Pt s 56 -0.770988 2 F s
37 0.766108 1 Pt fxxx 28 -0.645116 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.255374 0.000000 0.000000 0.003086 -0.000000 -0.000000
2 F 3.189117 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 132.1 date: Sun Oct 17 16:31:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675488687741
One electron energy = -432.581519207186
Coulomb energy = 188.851934485007
Exchange-Corr. energy = -21.706013045237
Nuclear repulsion energy = 46.760109079675
Numeric. integr. density = 26.000007315532
Total iterative time = 7.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.633852D+00
MO Center= -1.4D-01, 1.1D-11, 8.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493640 1 Pt px 7 0.456141 1 Pt px
13 0.106808 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578207D+00
MO Center= -1.5D-01, -8.5D-13, 3.2D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492863 1 Pt py 8 0.455602 1 Pt py
14 0.108886 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.566115D+00
MO Center= -1.5D-01, 4.1D-12, 4.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492052 1 Pt pz 9 0.454818 1 Pt pz
15 0.109055 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.478753D+00
MO Center= 1.6D+00, 2.5D-10, 2.0D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606350 2 F s 56 0.414101 2 F s
48 -0.197539 2 F s 47 -0.128760 2 F s
3 -0.091199 1 Pt s 10 -0.062359 1 Pt px
25 0.058687 1 Pt dxx 4 0.055617 1 Pt s
5 -0.054739 1 Pt s 19 0.052257 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.097350D-01
MO Center= 1.1D+00, 1.3D-10, 1.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.381547 1 Pt dxx 53 -0.364595 2 F px
57 -0.278332 2 F px 25 0.259811 1 Pt dxx
49 -0.246598 2 F px 24 -0.220465 1 Pt dzz
22 -0.190489 1 Pt dyy 3 -0.175048 1 Pt s
52 -0.132799 2 F s 56 -0.115839 2 F s
Vector 8 Occ=1.000000D+00 E=-7.690896D-01
MO Center= 1.0D+00, -5.6D-10, 4.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.695481 1 Pt dxy 54 0.365490 2 F py
26 0.353838 1 Pt dxy 58 0.304914 2 F py
50 0.250578 2 F py 32 0.070713 1 Pt dxy
71 -0.037931 2 F dxy 14 0.032238 1 Pt py
11 -0.029447 1 Pt py 21 -0.027787 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.443752D-01
MO Center= 1.0D+00, 1.4D-12, -5.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.682014 1 Pt dxz 27 0.360062 1 Pt dxz
55 0.361353 2 F pz 59 0.308187 2 F pz
51 0.248491 2 F pz 33 0.077396 1 Pt dxz
72 -0.038617 2 F dxz 15 0.037097 1 Pt pz
12 -0.032480 1 Pt pz 20 0.027249 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.503345D-01
MO Center= -1.3D-01, -2.4D-09, -9.3D-11, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636514 1 Pt dzz 22 -0.561027 1 Pt dyy
30 0.342845 1 Pt dzz 28 -0.268260 1 Pt dyy
23 0.095819 1 Pt dyz 19 -0.088423 1 Pt dxx
36 0.083343 1 Pt dzz 34 -0.060361 1 Pt dyy
3 -0.056892 1 Pt s 29 0.048897 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.483553D-01
MO Center= 4.5D-01, 2.4D-09, -3.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042051 1 Pt dxy 26 0.492259 1 Pt dxy
54 -0.300588 2 F py 58 -0.263206 2 F py
50 -0.206674 2 F py 32 0.110632 1 Pt dxy
14 -0.064010 1 Pt py 11 0.052127 1 Pt py
38 -0.045533 1 Pt fxxy 21 -0.041634 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.470101D-01
MO Center= -1.5D-01, 5.0D-11, 3.2D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212498 1 Pt dyz 29 0.620317 1 Pt dyz
35 0.147580 1 Pt dyz 22 0.048510 1 Pt dyy
24 -0.048507 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.203727D-01
MO Center= 4.4D-01, 7.3D-11, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.030549 1 Pt dxz 27 0.503830 1 Pt dxz
55 -0.296493 2 F pz 59 -0.267146 2 F pz
51 -0.204649 2 F pz 33 0.124227 1 Pt dxz
15 -0.067768 1 Pt pz 12 0.054154 1 Pt pz
39 -0.042422 1 Pt fxxz 63 -0.042079 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.134788D-01
MO Center= 2.1D-01, 2.5D-11, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569298 1 Pt dxx 22 -0.357340 1 Pt dyy
3 0.351516 1 Pt s 28 -0.269860 1 Pt dyy
53 0.213467 2 F px 57 0.201496 2 F px
2 -0.187883 1 Pt s 25 0.172622 1 Pt dxx
30 -0.169219 1 Pt dzz 24 -0.161240 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.151757D-01
MO Center= -5.7D-01, -9.9D-10, -1.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.673638 1 Pt s 3 -0.496034 1 Pt s
60 -0.313186 2 F s 2 0.288454 1 Pt s
31 0.245890 1 Pt dxx 6 0.224869 1 Pt s
19 0.209250 1 Pt dxx 25 0.199272 1 Pt dxx
57 0.194866 2 F px 53 0.180862 2 F px
Vector 16 Occ=0.000000D+00 E=-2.175117D-01
MO Center= -2.7D-01, -8.9D-11, -2.0D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908685 1 Pt pz 15 0.480065 1 Pt pz
12 -0.338502 1 Pt pz 9 -0.111479 1 Pt pz
21 0.107554 1 Pt dxz 39 -0.094193 1 Pt fxxz
55 -0.087387 2 F pz 33 -0.077391 1 Pt dxz
44 -0.072076 1 Pt fyyz 46 -0.069289 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.170510D-01
MO Center= -2.7D-01, -1.7D-09, -8.7D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904484 1 Pt py 14 0.478991 1 Pt py
11 -0.338396 1 Pt py 8 -0.111673 1 Pt py
20 0.105099 1 Pt dxy 32 -0.087947 1 Pt dxy
38 -0.086759 1 Pt fxxy 54 -0.085303 2 F py
43 -0.070808 1 Pt fyyy 45 -0.068707 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.508757D-01
MO Center= 5.9D-02, 3.0D-09, 3.0D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.207327 1 Pt px 6 0.614900 1 Pt s
60 -0.426304 2 F s 13 0.234801 1 Pt px
19 0.212952 1 Pt dxx 56 -0.197335 2 F s
5 0.193733 1 Pt s 10 -0.182543 1 Pt px
52 -0.173846 2 F s 57 0.117275 2 F px
Vector 19 Occ=0.000000D+00 E=-9.135486D-02
MO Center= -7.6D-01, 2.0D-10, 2.4D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.225941 1 Pt s 4 -2.013198 1 Pt s
31 -1.574587 1 Pt dxx 5 1.501365 1 Pt s
34 -1.389611 1 Pt dyy 36 -1.385412 1 Pt dzz
25 -1.068024 1 Pt dxx 28 -1.046834 1 Pt dyy
30 -1.048459 1 Pt dzz 3 0.687505 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.052681D-02
MO Center= 1.4D+00, 1.7D-09, 4.0D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.986241 1 Pt s 61 1.336434 2 F px
60 -1.280297 2 F s 31 1.125700 1 Pt dxx
16 1.009281 1 Pt px 4 -0.547246 1 Pt s
25 -0.525512 1 Pt dxx 36 -0.512574 1 Pt dzz
34 -0.368644 1 Pt dyy 56 -0.368266 2 F s
Vector 21 Occ=0.000000D+00 E= 4.330922D-02
MO Center= 5.6D-01, -1.8D-09, 1.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.335002 1 Pt dxy 62 0.708922 2 F py
26 -0.395903 1 Pt dxy 58 -0.365480 2 F py
20 -0.358988 1 Pt dxy 17 -0.219268 1 Pt py
54 -0.103787 2 F py 50 -0.097179 2 F py
33 -0.053338 1 Pt dxz 63 -0.028324 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.600431D-02
MO Center= -1.3D-01, -3.3D-10, 7.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.007295 1 Pt dyy 36 -0.988076 1 Pt dzz
30 0.292547 1 Pt dzz 28 -0.283664 1 Pt dyy
22 -0.246076 1 Pt dyy 24 0.229243 1 Pt dzz
35 -0.159519 1 Pt dyz 60 0.127666 2 F s
5 -0.126973 1 Pt s 61 -0.121488 2 F px
Vector 23 Occ=0.000000D+00 E= 4.624833D-02
MO Center= -1.4D-01, 7.4D-09, -1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001228 1 Pt dyz 29 -0.579464 1 Pt dyz
23 -0.477093 1 Pt dyz 34 0.079993 1 Pt dyy
36 -0.079995 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.654900D-02
MO Center= 5.6D-01, -7.7D-09, -8.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.338838 1 Pt dxz 63 0.712820 2 F pz
27 -0.412176 1 Pt dxz 59 -0.374709 2 F pz
21 -0.359990 1 Pt dxz 18 -0.219624 1 Pt pz
55 -0.103067 2 F pz 51 -0.097704 2 F pz
32 0.053491 1 Pt dxy 62 0.028480 2 F py
Vector 25 Occ=0.000000D+00 E= 9.521715D-02
MO Center= 1.3D-01, 1.9D-09, 1.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.321609 2 F s 16 -2.431842 1 Pt px
56 -2.172220 2 F s 61 -1.567677 2 F px
31 -1.210110 1 Pt dxx 4 -0.871469 1 Pt s
6 -0.865806 1 Pt s 34 -0.573254 1 Pt dyy
36 -0.552408 1 Pt dzz 30 -0.372604 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373984D-01
MO Center= 8.6D-01, -7.8D-10, -8.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.457843 1 Pt s 31 -2.217132 1 Pt dxx
60 2.179891 2 F s 16 -1.557561 1 Pt px
4 -1.082872 1 Pt s 61 0.771143 2 F px
28 -0.633118 1 Pt dyy 30 -0.625401 1 Pt dzz
6 -0.455529 1 Pt s 57 -0.355413 2 F px
Vector 27 Occ=0.000000D+00 E= 1.511134D-01
MO Center= 9.8D-01, -2.2D-11, -4.7D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.463068 1 Pt dxy 62 -1.857443 2 F py
17 1.048565 1 Pt py 26 -0.426039 1 Pt dxy
20 -0.283678 1 Pt dxy 58 0.264264 2 F py
14 -0.216391 1 Pt py 11 0.101837 1 Pt py
33 -0.098414 1 Pt dxz 63 0.074215 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.533748D-01
MO Center= 9.8D-01, -1.1D-11, 2.9D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.471856 1 Pt dxz 63 -1.861734 2 F pz
18 1.044485 1 Pt pz 27 -0.441753 1 Pt dxz
21 -0.285543 1 Pt dxz 59 0.271479 2 F pz
15 -0.214906 1 Pt pz 12 0.101472 1 Pt pz
32 0.098765 1 Pt dxy 62 -0.074387 2 F py
Vector 29 Occ=0.000000D+00 E= 1.973394D-01
MO Center= -2.8D-01, 1.2D-10, 1.5D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.002642 1 Pt s 4 -7.751556 1 Pt s
6 6.743067 1 Pt s 34 -4.302360 1 Pt dyy
36 -4.295085 1 Pt dzz 31 -4.030235 1 Pt dxx
25 -3.580612 1 Pt dxx 28 -3.582501 1 Pt dyy
30 -3.585249 1 Pt dzz 3 0.847080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.354153D-01
MO Center= -1.0D-01, 6.6D-12, -7.9D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.669243 1 Pt pz 12 -1.133129 1 Pt pz
18 -0.696853 1 Pt pz 44 -0.557555 1 Pt fyyz
39 -0.549552 1 Pt fxxz 46 -0.550724 1 Pt fzzz
33 0.332115 1 Pt dxz 63 -0.219689 2 F pz
9 -0.187014 1 Pt pz 14 0.106640 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.358423D-01
MO Center= -9.9D-02, -2.5D-10, 2.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.662415 1 Pt py 11 -1.130712 1 Pt py
17 -0.693219 1 Pt py 43 -0.554367 1 Pt fyyy
45 -0.549616 1 Pt fyzz 38 -0.528910 1 Pt fxxy
32 0.338193 1 Pt dxy 62 -0.226170 2 F py
8 -0.187044 1 Pt py 15 -0.106367 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.410465D-01
MO Center= 8.8D-03, 1.6D-10, 1.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.710864 2 F s 13 -3.668908 1 Pt px
31 -2.239574 1 Pt dxx 61 -1.768050 2 F px
16 -1.608195 1 Pt px 10 1.404713 1 Pt px
4 -1.036538 1 Pt s 56 -0.813093 2 F s
37 0.747355 1 Pt fxxx 30 -0.599819 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550429D+00
MO Center= -1.4D-01, -3.6D-12, -6.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491267 1 Pt px 7 0.455687 1 Pt px
13 0.112807 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529186D+00
MO Center= -1.5D-01, 5.3D-12, 1.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494779 1 Pt pz 9 0.457511 1 Pt pz
15 0.110717 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528570D+00
MO Center= -1.5D-01, 1.7D-11, 1.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493841 1 Pt py 8 0.457367 1 Pt py
14 0.112565 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.445180D+00
MO Center= 1.6D+00, 2.4D-10, 2.4D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596482 2 F s 56 0.421368 2 F s
48 -0.195694 2 F s 47 -0.127661 2 F s
3 -0.091769 1 Pt s 10 -0.066831 1 Pt px
25 0.061147 1 Pt dxx 5 -0.059056 1 Pt s
4 0.055767 1 Pt s 19 0.051350 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.650278D-01
MO Center= 1.3D+00, -5.3D-12, -8.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.380932 2 F px 57 0.307753 2 F px
19 -0.304061 1 Pt dxx 49 0.257575 2 F px
25 -0.247551 1 Pt dxx 3 0.208466 1 Pt s
22 0.207932 1 Pt dyy 52 0.136490 2 F s
24 0.132768 1 Pt dzz 4 -0.120028 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.291054D-01
MO Center= 1.1D+00, -6.2D-12, -6.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.636143 1 Pt dxz 55 0.370124 2 F pz
27 0.338168 1 Pt dxz 59 0.322889 2 F pz
51 0.255088 2 F pz 33 0.076517 1 Pt dxz
72 -0.040273 2 F dxz 15 0.035214 1 Pt pz
12 -0.033025 1 Pt pz 39 0.029316 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.906195D-01
MO Center= 1.2D+00, -6.2D-10, -6.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.529316 1 Pt dxy 54 0.383436 2 F py
58 0.349237 2 F py 26 0.302245 1 Pt dxy
50 0.263143 2 F py 32 0.077228 1 Pt dxy
14 0.061985 1 Pt py 11 -0.049709 1 Pt py
71 -0.046699 2 F dxy 38 0.041313 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.096082D-01
MO Center= -1.5D-01, -2.1D-10, 1.5D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214743 1 Pt dyz 29 0.608408 1 Pt dyz
35 0.164402 1 Pt dyz 22 0.048639 1 Pt dyy
24 -0.048634 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.076654D-01
MO Center= -1.1D-01, 1.9D-10, -7.9D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650911 1 Pt dyy 24 -0.515679 1 Pt dzz
28 0.352898 1 Pt dyy 30 -0.232262 1 Pt dzz
19 -0.145994 1 Pt dxx 34 0.100887 1 Pt dyy
3 -0.099486 1 Pt s 23 -0.093420 1 Pt dyz
53 -0.068661 2 F px 57 -0.067538 2 F px
Vector 12 Occ=1.000000D+00 E=-5.994406D-01
MO Center= 3.7D-01, 2.2D-10, 5.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.054255 1 Pt dxz 27 0.518211 1 Pt dxz
55 -0.280277 2 F pz 59 -0.255705 2 F pz
51 -0.193462 2 F pz 33 0.138411 1 Pt dxz
15 -0.064676 1 Pt pz 12 0.051838 1 Pt pz
63 -0.046750 2 F pz 20 0.042122 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.737404D-01
MO Center= 2.2D-01, 1.9D-10, -1.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076075 1 Pt dxy 26 0.556137 1 Pt dxy
54 -0.244704 2 F py 58 -0.234098 2 F py
32 0.190754 1 Pt dxy 50 -0.168277 2 F py
62 -0.060505 2 F py 14 -0.058669 1 Pt py
11 0.050147 1 Pt py 21 -0.042994 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.627944D-01
MO Center= -1.3D-03, -1.5D-10, -3.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.522689 1 Pt dxx 24 -0.404340 1 Pt dzz
3 0.366564 1 Pt s 30 -0.277544 1 Pt dzz
5 -0.270118 1 Pt s 2 -0.212668 1 Pt s
25 0.195333 1 Pt dxx 57 0.132315 2 F px
53 0.127158 2 F px 28 -0.116711 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.812969D-01
MO Center= -5.8D-01, -8.3D-10, -6.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.669427 1 Pt s 3 -0.404832 1 Pt s
60 -0.336286 2 F s 19 0.292150 1 Pt dxx
31 0.277932 1 Pt dxx 6 0.261316 1 Pt s
2 0.243749 1 Pt s 57 0.216357 2 F px
25 0.212735 1 Pt dxx 53 0.195175 2 F px
Vector 16 Occ=0.000000D+00 E=-2.004382D-01
MO Center= -2.5D-01, -2.0D-09, 1.3D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.931790 1 Pt py 14 0.411909 1 Pt py
11 -0.306557 1 Pt py 20 0.117873 1 Pt dxy
8 -0.104432 1 Pt py 54 -0.096764 2 F py
58 -0.081130 2 F py 38 -0.078691 1 Pt fxxy
62 -0.073633 2 F py 50 -0.063779 2 F py
Vector 17 Occ=0.000000D+00 E=-1.987697D-01
MO Center= -2.8D-01, -1.1D-10, -2.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926281 1 Pt pz 15 0.401539 1 Pt pz
12 -0.302642 1 Pt pz 21 0.114301 1 Pt dxz
9 -0.103965 1 Pt pz 33 -0.103184 1 Pt dxz
55 -0.088140 2 F pz 59 -0.068344 2 F pz
46 -0.061495 1 Pt fzzz 39 -0.060184 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.391758D-01
MO Center= 2.0D-01, 3.9D-09, 3.4D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.281982 1 Pt px 6 0.752874 1 Pt s
60 -0.550695 2 F s 5 0.275290 1 Pt s
19 0.226341 1 Pt dxx 13 0.206340 1 Pt px
56 -0.194369 2 F s 52 -0.180510 2 F s
4 -0.163631 1 Pt s 10 -0.161137 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.288665D-02
MO Center= -8.2D-01, -9.9D-11, -1.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.343497 1 Pt s 4 -2.133776 1 Pt s
5 1.693409 1 Pt s 31 -1.669219 1 Pt dxx
34 -1.478813 1 Pt dyy 36 -1.484571 1 Pt dzz
25 -1.134423 1 Pt dxx 28 -1.111212 1 Pt dyy
30 -1.110076 1 Pt dzz 3 0.705765 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.148654D-02
MO Center= 1.4D+00, 1.0D-09, 2.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.020939 1 Pt s 61 1.336674 2 F px
60 -1.076691 2 F s 31 1.045747 1 Pt dxx
16 0.849068 1 Pt px 4 -0.561817 1 Pt s
34 -0.554823 1 Pt dyy 25 -0.550254 1 Pt dxx
56 -0.397950 2 F s 57 -0.307890 2 F px
Vector 21 Occ=0.000000D+00 E= 5.167461D-02
MO Center= 6.4D-01, 2.3D-10, -2.9D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.275721 1 Pt dxz 63 0.761938 2 F pz
27 -0.410853 1 Pt dxz 59 -0.384618 2 F pz
21 -0.350226 1 Pt dxz 18 -0.233123 1 Pt pz
55 -0.105644 2 F pz 51 -0.099920 2 F pz
32 0.050971 1 Pt dxy 15 -0.045154 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.587671D-02
MO Center= 6.8D-01, -1.9D-09, 2.2D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.227248 1 Pt dxy 62 0.802815 2 F py
26 -0.425045 1 Pt dxy 58 -0.397586 2 F py
20 -0.356359 1 Pt dxy 17 -0.257471 1 Pt py
54 -0.107372 2 F py 50 -0.101242 2 F py
14 -0.053560 1 Pt py 33 -0.049034 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.755687D-02
MO Center= -1.4D-01, -3.1D-10, -1.8D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006454 1 Pt dyz 29 -0.596413 1 Pt dyz
23 -0.476419 1 Pt dyz 34 0.080262 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.921233D-02
MO Center= -1.1D-01, -2.1D-10, -4.8D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.015864 1 Pt dzz 34 0.970248 1 Pt dyy
28 -0.306541 1 Pt dyy 30 0.288649 1 Pt dzz
24 0.256148 1 Pt dzz 5 0.246460 1 Pt s
22 -0.218477 1 Pt dyy 61 0.216374 2 F px
35 -0.158893 1 Pt dyz 60 -0.157652 2 F s
Vector 25 Occ=0.000000D+00 E= 1.045301D-01
MO Center= 2.0D-01, 1.4D-09, 1.4D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.479543 2 F s 16 -2.495171 1 Pt px
56 -2.187831 2 F s 61 -1.603062 2 F px
31 -1.208702 1 Pt dxx 6 -1.065231 1 Pt s
4 -0.708245 1 Pt s 36 -0.450636 1 Pt dzz
34 -0.437208 1 Pt dyy 28 -0.297577 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.458070D-01
MO Center= 7.3D-01, -6.1D-10, -5.4D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.524512 1 Pt s 31 -2.285813 1 Pt dxx
60 2.110291 2 F s 16 -1.533186 1 Pt px
4 -1.132574 1 Pt s 61 0.749013 2 F px
30 -0.670369 1 Pt dzz 28 -0.654912 1 Pt dyy
6 -0.371254 1 Pt s 57 -0.337391 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579829D-01
MO Center= 9.3D-01, -1.3D-11, 1.6D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.513474 1 Pt dxz 63 -1.848798 2 F pz
18 1.035590 1 Pt pz 27 -0.461996 1 Pt dxz
21 -0.294317 1 Pt dxz 59 0.266325 2 F pz
15 -0.178393 1 Pt pz 32 0.100430 1 Pt dxy
12 0.084781 1 Pt pz 62 -0.073872 2 F py
Vector 28 Occ=0.000000D+00 E= 1.623048D-01
MO Center= 8.9D-01, 8.1D-11, 2.2D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.548504 1 Pt dxy 62 -1.836720 2 F py
17 1.017939 1 Pt py 26 -0.495806 1 Pt dxy
20 -0.313923 1 Pt dxy 58 0.267771 2 F py
14 -0.171809 1 Pt py 33 -0.101830 1 Pt dxz
11 0.082358 1 Pt py 63 0.073389 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.092985D-01
MO Center= -2.9D-01, 1.1D-10, 7.2D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.372397 1 Pt s 4 -7.961643 1 Pt s
6 6.688265 1 Pt s 34 -4.340559 1 Pt dyy
36 -4.353747 1 Pt dzz 31 -4.047611 1 Pt dxx
25 -3.677452 1 Pt dxx 28 -3.667527 1 Pt dyy
30 -3.662108 1 Pt dzz 3 0.884816 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.585790D-01
MO Center= -1.2D-01, 4.6D-11, -1.4D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698621 1 Pt py 11 -1.143826 1 Pt py
17 -0.696540 1 Pt py 45 -0.573958 1 Pt fyzz
43 -0.565243 1 Pt fyyy 38 -0.549056 1 Pt fxxy
32 0.303941 1 Pt dxy 8 -0.186937 1 Pt py
62 -0.177096 2 F py 15 -0.107823 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.621103D-01
MO Center= -1.2D-01, 4.9D-12, -3.2D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697901 1 Pt pz 12 -1.143922 1 Pt pz
18 -0.682987 1 Pt pz 46 -0.579302 1 Pt fzzz
44 -0.564371 1 Pt fyyz 39 -0.514590 1 Pt fxxz
33 0.320420 1 Pt dxz 63 -0.195585 2 F pz
9 -0.187077 1 Pt pz 14 0.107794 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.614727D-01
MO Center= -1.2D-02, 2.0D-10, 2.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.632844 2 F s 13 -3.715893 1 Pt px
31 -2.262575 1 Pt dxx 61 -1.728062 2 F px
16 -1.576064 1 Pt px 10 1.423654 1 Pt px
4 -1.149281 1 Pt s 56 -0.788735 2 F s
37 0.758631 1 Pt fxxx 28 -0.665086 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.275374 0.000000 0.000000 -0.003032 0.000000 0.000000
2 F 3.189117 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 143.4 date: Sun Oct 17 16:31:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503907871
One electron energy = -432.838619934022
Coulomb energy = 188.975415922141
Exchange-Corr. energy = -21.707572815418
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250185
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, 5.3D-03, 1.4D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456095 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578203D+00
MO Center= -1.4D-01, 5.3D-03, 2.0D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492844 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565957D+00
MO Center= -1.4D-01, 5.3D-03, -1.9D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454814 1 Pt pz
15 0.109105 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480220D+00
MO Center= 1.6D+00, 2.9D-04, 1.1D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413526 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111003D-01
MO Center= 1.1D+00, 1.6D-03, -9.5D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380534 1 Pt dxx 53 -0.365285 2 F px
57 -0.278262 2 F px 25 0.258973 1 Pt dxx
49 -0.246991 2 F px 24 -0.219853 1 Pt dzz
22 -0.190479 1 Pt dyy 3 -0.175758 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705400D-01
MO Center= 1.0D+00, 1.9D-03, -1.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692815 1 Pt dxy 54 0.366169 2 F py
26 0.352504 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070046 1 Pt dxy
71 -0.038263 2 F dxy 14 0.032391 1 Pt py
11 -0.029835 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458219D-01
MO Center= 1.0D+00, 1.9D-03, -3.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362101 2 F pz
27 0.358607 1 Pt dxz 59 0.308677 2 F pz
51 0.248950 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027134 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502039D-01
MO Center= -1.3D-01, 3.0D-03, 9.1D-05, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.635487 1 Pt dzz 22 -0.561455 1 Pt dyy
30 0.342126 1 Pt dzz 28 -0.268776 1 Pt dyy
23 0.095748 1 Pt dyz 19 -0.086842 1 Pt dxx
36 0.083167 1 Pt dzz 34 -0.060571 1 Pt dyy
3 -0.055963 1 Pt s 29 0.048869 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.480981D-01
MO Center= 4.5D-01, 5.7D-03, -1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043013 1 Pt dxy 26 0.492828 1 Pt dxy
54 -0.299617 2 F py 58 -0.262568 2 F py
50 -0.205981 2 F py 32 0.111069 1 Pt dxy
14 -0.064075 1 Pt py 11 0.052360 1 Pt py
38 -0.045781 1 Pt fxxy 21 -0.041660 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469212D-01
MO Center= -1.4D-01, 5.2D-03, 8.9D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212399 1 Pt dyz 29 0.620358 1 Pt dyz
35 0.147653 1 Pt dyz 22 0.048533 1 Pt dyy
24 -0.048530 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200728D-01
MO Center= 4.4D-01, 3.7D-03, 3.7D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032588 1 Pt dxz 27 0.504989 1 Pt dxz
55 -0.295717 2 F pz 59 -0.266676 2 F pz
51 -0.204087 2 F pz 33 0.124859 1 Pt dxz
15 -0.067869 1 Pt pz 12 0.054421 1 Pt pz
39 -0.042676 1 Pt fxxz 63 -0.042193 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130501D-01
MO Center= 2.1D-01, 4.3D-03, -1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569045 1 Pt dxx 3 0.354414 1 Pt s
22 -0.355156 1 Pt dyy 28 -0.269519 1 Pt dyy
53 0.212476 2 F px 57 0.200739 2 F px
2 -0.189435 1 Pt s 25 0.171940 1 Pt dxx
30 -0.170771 1 Pt dzz 24 -0.162808 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145766D-01
MO Center= -5.7D-01, 6.5D-03, 5.5D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675784 1 Pt s 3 -0.493415 1 Pt s
60 -0.316491 2 F s 2 0.287206 1 Pt s
31 0.247274 1 Pt dxx 6 0.225586 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195400 2 F px 53 0.181111 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174031D-01
MO Center= -2.6D-01, 5.6D-03, 3.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908915 1 Pt pz 15 0.479865 1 Pt pz
12 -0.338337 1 Pt pz 9 -0.111415 1 Pt pz
21 0.108264 1 Pt dxz 39 -0.094432 1 Pt fxxz
55 -0.087737 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169737D-01
MO Center= -2.7D-01, 5.8D-03, -7.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904638 1 Pt py 14 0.478903 1 Pt py
11 -0.338287 1 Pt py 8 -0.111622 1 Pt py
20 0.105784 1 Pt dxy 32 -0.088006 1 Pt dxy
38 -0.087028 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, 4.5D-03, 3.2D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210272 1 Pt px 6 0.628079 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197796 2 F s 10 -0.181280 1 Pt px
52 -0.174634 2 F s 4 -0.119208 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128720D-02
MO Center= -7.7D-01, 7.1D-03, 8.2D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223667 1 Pt s 4 -2.013215 1 Pt s
31 -1.577212 1 Pt dxx 5 1.497672 1 Pt s
34 -1.390249 1 Pt dyy 36 -1.386171 1 Pt dzz
25 -1.068530 1 Pt dxx 28 -1.046768 1 Pt dyy
30 -1.048361 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065457D-02
MO Center= 1.4D+00, 8.7D-04, -3.5D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017044 1 Pt s 61 1.334789 2 F px
60 -1.273736 2 F s 31 1.113568 1 Pt dxx
16 0.999907 1 Pt px 4 -0.562312 1 Pt s
25 -0.533622 1 Pt dxx 36 -0.518872 1 Pt dzz
34 -0.374565 1 Pt dyy 56 -0.369288 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323326D-02
MO Center= 5.6D-01, 3.5D-03, -7.8D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333063 1 Pt dxy 62 0.710684 2 F py
26 -0.395010 1 Pt dxy 58 -0.365731 2 F py
20 -0.358228 1 Pt dxy 17 -0.220451 1 Pt py
54 -0.103607 2 F py 50 -0.097056 2 F py
33 -0.053261 1 Pt dxz 63 -0.028394 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603159D-02
MO Center= -1.3D-01, 5.0D-03, -5.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008251 1 Pt dyy 36 -0.987067 1 Pt dzz
30 0.293452 1 Pt dzz 28 -0.282808 1 Pt dyy
22 -0.246239 1 Pt dyy 24 0.229145 1 Pt dzz
35 -0.159469 1 Pt dyz 5 -0.130573 1 Pt s
60 0.126639 2 F s 61 -0.121317 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627218D-02
MO Center= -1.4D-01, 1.0D-02, -2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.998763 1 Pt dyz 29 -0.578797 1 Pt dyz
23 -0.476576 1 Pt dyz 34 0.079848 1 Pt dyy
36 -0.079859 1 Pt dzz 33 0.069476 1 Pt dxz
63 0.033898 2 F pz
Vector 24 Occ=0.000000D+00 E= 4.646993D-02
MO Center= 5.7D-01, -1.6D-03, 2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.334862 1 Pt dxz 63 0.713971 2 F pz
27 -0.410676 1 Pt dxz 59 -0.374536 2 F pz
21 -0.358728 1 Pt dxz 18 -0.220691 1 Pt pz
55 -0.102764 2 F pz 35 -0.098972 1 Pt dyz
51 -0.097466 2 F pz 32 0.053323 1 Pt dxy
Vector 25 Occ=0.000000D+00 E= 9.527106D-02
MO Center= 1.4D-01, 4.7D-03, -6.4D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332547 2 F s 16 -2.429640 1 Pt px
56 -2.175439 2 F s 61 -1.570269 2 F px
31 -1.197498 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852249 1 Pt s 34 -0.566111 1 Pt dyy
36 -0.545611 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373328D-01
MO Center= 8.5D-01, 2.5D-03, -7.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446461 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198405 2 F s 16 -1.567847 1 Pt px
4 -1.077896 1 Pt s 61 0.771569 2 F px
28 -0.630432 1 Pt dyy 30 -0.622776 1 Pt dzz
6 -0.467142 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510291D-01
MO Center= 9.8D-01, 1.9D-03, 6.8D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468783 1 Pt dxy 62 -1.861990 2 F py
17 1.056595 1 Pt py 26 -0.426372 1 Pt dxy
20 -0.283752 1 Pt dxy 58 0.263272 2 F py
14 -0.224193 1 Pt py 11 0.105644 1 Pt py
33 -0.098642 1 Pt dxz 63 0.074397 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, 2.0D-03, 4.1D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477761 1 Pt dxz 63 -1.866241 2 F pz
18 1.052559 1 Pt pz 27 -0.442189 1 Pt dxz
21 -0.285643 1 Pt dxz 59 0.270461 2 F pz
15 -0.222959 1 Pt pz 12 0.105383 1 Pt pz
32 0.098999 1 Pt dxy 62 -0.074566 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, 5.7D-03, -9.5D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003709 1 Pt s 4 -7.755059 1 Pt s
6 6.739000 1 Pt s 34 -4.303040 1 Pt dyy
36 -4.295899 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579880 1 Pt dxx 28 -3.584320 1 Pt dyy
30 -3.587030 1 Pt dzz 3 0.847292 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355561D-01
MO Center= -9.5D-02, 5.2D-03, 8.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668869 1 Pt pz 12 -1.132907 1 Pt pz
18 -0.691195 1 Pt pz 44 -0.557260 1 Pt fyyz
39 -0.550124 1 Pt fxxz 46 -0.550494 1 Pt fzzz
33 0.345255 1 Pt dxz 63 -0.228627 2 F pz
9 -0.186957 1 Pt pz 14 0.106649 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, 5.2D-03, -9.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661936 1 Pt py 11 -1.130454 1 Pt py
17 -0.687654 1 Pt py 43 -0.554041 1 Pt fyyy
45 -0.549340 1 Pt fyzz 38 -0.529492 1 Pt fxxy
32 0.351128 1 Pt dxy 62 -0.234959 2 F py
8 -0.186989 1 Pt py 15 -0.106373 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429083D-01
MO Center= 1.3D-02, 4.8D-03, 1.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716498 2 F s 13 -3.681864 1 Pt px
31 -2.228827 1 Pt dxx 61 -1.764330 2 F px
16 -1.606377 1 Pt px 10 1.408610 1 Pt px
4 -1.014360 1 Pt s 56 -0.803925 2 F s
37 0.751312 1 Pt fxxx 30 -0.590427 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550816D+00
MO Center= -1.3D-01, 5.3D-03, -9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491201 1 Pt px 7 0.455617 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529146D+00
MO Center= -1.4D-01, 5.3D-03, 9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494781 1 Pt pz 9 0.457516 1 Pt pz
15 0.110725 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528568D+00
MO Center= -1.4D-01, 5.3D-03, 1.5D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493845 1 Pt py 8 0.457371 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446774D+00
MO Center= 1.6D+00, 3.1D-04, -5.1D-07, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666561D-01
MO Center= 1.3D+00, 1.2D-03, 2.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381375 2 F px 57 0.307331 2 F px
19 -0.303997 1 Pt dxx 49 0.257783 2 F px
25 -0.246986 1 Pt dxx 3 0.208983 1 Pt s
22 0.207592 1 Pt dyy 52 0.136888 2 F s
24 0.133476 1 Pt dzz 4 -0.120683 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305951D-01
MO Center= 1.1D+00, 1.7D-03, 9.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633805 1 Pt dxz 55 0.370709 2 F pz
27 0.336882 1 Pt dxz 59 0.323247 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033378 1 Pt pz 39 0.030037 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922640D-01
MO Center= 1.2D+00, 1.2D-03, 1.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528799 1 Pt dxy 54 0.383554 2 F py
58 0.349174 2 F py 26 0.301856 1 Pt dxy
50 0.263155 2 F py 32 0.076506 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042047 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094747D-01
MO Center= -1.4D-01, 5.1D-03, 1.3D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214776 1 Pt dyz 29 0.608312 1 Pt dyz
35 0.164432 1 Pt dyz 22 0.048633 1 Pt dyy
24 -0.048629 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075523D-01
MO Center= -1.0D-01, 5.4D-03, -2.2D-05, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650862 1 Pt dyy 24 -0.516210 1 Pt dzz
28 0.352814 1 Pt dyy 30 -0.232483 1 Pt dzz
19 -0.145427 1 Pt dxx 34 0.100874 1 Pt dyy
3 -0.099523 1 Pt s 23 -0.093443 1 Pt dyz
53 -0.068117 2 F px 57 -0.067046 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991276D-01
MO Center= 3.7D-01, 4.0D-03, -3.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055878 1 Pt dxz 27 0.519076 1 Pt dxz
55 -0.279677 2 F pz 59 -0.255358 2 F pz
51 -0.193020 2 F pz 33 0.138985 1 Pt dxz
15 -0.064748 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046906 2 F pz 20 0.042187 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, 4.1D-03, 1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076561 1 Pt dxy 26 0.556415 1 Pt dxy
54 -0.244723 2 F py 58 -0.234325 2 F py
32 0.191177 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058786 1 Pt py
11 0.050433 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625150D-01
MO Center= 3.2D-03, 4.8D-03, 1.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521641 1 Pt dxx 24 -0.403108 1 Pt dzz
3 0.368504 1 Pt s 30 -0.277288 1 Pt dzz
5 -0.271181 1 Pt s 2 -0.213797 1 Pt s
25 0.194303 1 Pt dxx 57 0.132144 2 F px
53 0.126817 2 F px 28 -0.117183 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807136D-01
MO Center= -5.8D-01, 6.6D-03, -1.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402363 1 Pt s
60 -0.339578 2 F s 19 0.293723 1 Pt dxx
31 0.279231 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213165 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002202D-01
MO Center= -2.5D-01, 5.7D-03, -5.3D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932112 1 Pt py 14 0.411402 1 Pt py
11 -0.306249 1 Pt py 20 0.118732 1 Pt dxy
8 -0.104338 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078796 1 Pt fxxy
62 -0.073618 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985540D-01
MO Center= -2.7D-01, 5.7D-03, -5.2D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926560 1 Pt pz 15 0.400939 1 Pt pz
12 -0.302312 1 Pt pz 21 0.115045 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088469 2 F pz 59 -0.068744 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, 4.2D-03, 4.2D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766836 1 Pt s
60 -0.556217 2 F s 5 0.281191 1 Pt s
19 0.227394 1 Pt dxx 13 0.205687 1 Pt px
56 -0.194599 2 F s 52 -0.181285 2 F s
4 -0.169151 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276131D-02
MO Center= -8.3D-01, 7.2D-03, 4.4D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341033 1 Pt s 4 -2.134464 1 Pt s
5 1.690562 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479814 1 Pt dyy 36 -1.485390 1 Pt dzz
25 -1.135242 1 Pt dxx 28 -1.111381 1 Pt dyy
30 -1.110263 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162930D-02
MO Center= 1.5D+00, 9.5D-04, -3.4D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050738 1 Pt s 61 1.334936 2 F px
60 -1.068454 2 F s 31 1.033021 1 Pt dxx
16 0.838857 1 Pt px 4 -0.576661 1 Pt s
34 -0.561494 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309526 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162424D-02
MO Center= 6.4D-01, 3.2D-03, 2.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273060 1 Pt dxz 63 0.764224 2 F pz
27 -0.409806 1 Pt dxz 59 -0.384814 2 F pz
21 -0.349322 1 Pt dxz 18 -0.234638 1 Pt pz
55 -0.105467 2 F pz 51 -0.099791 2 F pz
32 0.050863 1 Pt dxy 15 -0.046496 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580087D-02
MO Center= 6.8D-01, 2.3D-03, 1.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224554 1 Pt dxy 62 0.805092 2 F py
26 -0.423877 1 Pt dxy 58 -0.397672 2 F py
20 -0.355391 1 Pt dxy 17 -0.259105 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048927 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765809D-02
MO Center= -1.4D-01, 5.2D-03, 1.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006441 1 Pt dyz 29 -0.596419 1 Pt dyz
23 -0.476417 1 Pt dyz 34 0.080259 1 Pt dyy
36 -0.080258 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931028D-02
MO Center= -1.0D-01, 5.5D-03, -9.2D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017395 1 Pt dzz 34 0.968399 1 Pt dyy
28 -0.308143 1 Pt dyy 30 0.286949 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254074 1 Pt s
22 -0.218131 1 Pt dyy 61 0.217086 2 F px
35 -0.158866 1 Pt dyz 60 -0.155567 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, 4.3D-03, 1.5D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489448 2 F s 16 -2.492237 1 Pt px
56 -2.190376 2 F s 61 -1.605333 2 F px
31 -1.194386 1 Pt dxx 6 -1.079491 1 Pt s
4 -0.686489 1 Pt s 36 -0.442456 1 Pt dzz
34 -0.429702 1 Pt dyy 28 -0.287345 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457625D-01
MO Center= 7.3D-01, 2.8D-03, -5.4D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507375 1 Pt s 31 -2.287463 1 Pt dxx
60 2.130140 2 F s 16 -1.543975 1 Pt px
4 -1.124298 1 Pt s 61 0.748864 2 F px
30 -0.666274 1 Pt dzz 28 -0.650751 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, 2.2D-03, -1.1D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519869 1 Pt dxz 63 -1.853480 2 F pz
18 1.042919 1 Pt pz 27 -0.462507 1 Pt dxz
21 -0.294465 1 Pt dxz 59 0.265283 2 F pz
15 -0.184004 1 Pt pz 32 0.100683 1 Pt dxy
12 0.087649 1 Pt pz 62 -0.074058 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, 2.3D-03, 9.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554696 1 Pt dxy 62 -1.841393 2 F py
17 1.025542 1 Pt py 26 -0.496259 1 Pt dxy
20 -0.313967 1 Pt dxy 58 0.266764 2 F py
14 -0.178478 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094843D-01
MO Center= -2.9D-01, 5.7D-03, 3.2D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374446 1 Pt s 4 -7.965711 1 Pt s
6 6.683670 1 Pt s 34 -4.341329 1 Pt dyy
36 -4.354382 1 Pt dzz 31 -4.055942 1 Pt dxx
25 -3.676745 1 Pt dxx 28 -3.669694 1 Pt dyy
30 -3.664371 1 Pt dzz 3 0.885081 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588195D-01
MO Center= -1.2D-01, 5.2D-03, 1.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698369 1 Pt py 11 -1.143696 1 Pt py
17 -0.691572 1 Pt py 45 -0.573799 1 Pt fyzz
43 -0.565020 1 Pt fyyy 38 -0.549381 1 Pt fxxy
32 0.315820 1 Pt dxy 8 -0.186915 1 Pt py
62 -0.184775 2 F py 15 -0.107813 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623747D-01
MO Center= -1.1D-01, 5.2D-03, -1.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697758 1 Pt pz 12 -1.143839 1 Pt pz
18 -0.678294 1 Pt pz 46 -0.579118 1 Pt fzzz
44 -0.564169 1 Pt fyyz 39 -0.514995 1 Pt fxxz
33 0.331358 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187062 1 Pt pz 14 0.107787 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634115D-01
MO Center= -7.5D-03, 4.9D-03, 3.3D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638695 2 F s 13 -3.728782 1 Pt px
31 -2.251607 1 Pt dxx 61 -1.724436 2 F px
16 -1.574458 1 Pt px 10 1.427544 1 Pt px
4 -1.126241 1 Pt s 56 -0.779872 2 F s
37 0.762349 1 Pt fxxx 28 -0.655307 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.010000 0.000000 -0.000019 0.000030 0.000002
2 F 3.189117 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 152.3 date: Sun Oct 17 16:31:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503908487
One electron energy = -432.838619934825
Coulomb energy = 188.975415922465
Exchange-Corr. energy = -21.707572815554
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250203
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, -5.3D-03, -1.4D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456095 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578203D+00
MO Center= -1.4D-01, -5.3D-03, -2.0D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492844 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565957D+00
MO Center= -1.4D-01, -5.3D-03, 1.9D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454814 1 Pt pz
15 0.109105 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480220D+00
MO Center= 1.6D+00, -2.9D-04, -1.1D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413526 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111003D-01
MO Center= 1.1D+00, -1.6D-03, 9.5D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380534 1 Pt dxx 53 -0.365285 2 F px
57 -0.278262 2 F px 25 0.258973 1 Pt dxx
49 -0.246991 2 F px 24 -0.219853 1 Pt dzz
22 -0.190479 1 Pt dyy 3 -0.175758 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705400D-01
MO Center= 1.0D+00, -1.9D-03, 1.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692815 1 Pt dxy 54 0.366169 2 F py
26 0.352504 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070046 1 Pt dxy
71 -0.038263 2 F dxy 14 0.032391 1 Pt py
11 -0.029835 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458219D-01
MO Center= 1.0D+00, -1.9D-03, 3.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362101 2 F pz
27 0.358607 1 Pt dxz 59 0.308677 2 F pz
51 0.248950 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027134 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502039D-01
MO Center= -1.3D-01, -3.0D-03, -9.1D-05, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.635487 1 Pt dzz 22 -0.561455 1 Pt dyy
30 0.342126 1 Pt dzz 28 -0.268776 1 Pt dyy
23 0.095748 1 Pt dyz 19 -0.086842 1 Pt dxx
36 0.083167 1 Pt dzz 34 -0.060571 1 Pt dyy
3 -0.055963 1 Pt s 29 0.048869 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.480981D-01
MO Center= 4.5D-01, -5.7D-03, 1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043013 1 Pt dxy 26 0.492828 1 Pt dxy
54 -0.299617 2 F py 58 -0.262568 2 F py
50 -0.205981 2 F py 32 0.111069 1 Pt dxy
14 -0.064075 1 Pt py 11 0.052360 1 Pt py
38 -0.045781 1 Pt fxxy 21 -0.041660 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469212D-01
MO Center= -1.4D-01, -5.2D-03, -8.9D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212399 1 Pt dyz 29 0.620358 1 Pt dyz
35 0.147653 1 Pt dyz 22 0.048533 1 Pt dyy
24 -0.048530 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200728D-01
MO Center= 4.4D-01, -3.7D-03, -3.7D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032588 1 Pt dxz 27 0.504989 1 Pt dxz
55 -0.295717 2 F pz 59 -0.266676 2 F pz
51 -0.204087 2 F pz 33 0.124859 1 Pt dxz
15 -0.067869 1 Pt pz 12 0.054421 1 Pt pz
39 -0.042676 1 Pt fxxz 63 -0.042193 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130501D-01
MO Center= 2.1D-01, -4.3D-03, 1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569045 1 Pt dxx 3 0.354414 1 Pt s
22 -0.355156 1 Pt dyy 28 -0.269519 1 Pt dyy
53 0.212476 2 F px 57 0.200739 2 F px
2 -0.189435 1 Pt s 25 0.171940 1 Pt dxx
30 -0.170771 1 Pt dzz 24 -0.162808 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145766D-01
MO Center= -5.7D-01, -6.5D-03, -5.5D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675783 1 Pt s 3 -0.493415 1 Pt s
60 -0.316491 2 F s 2 0.287206 1 Pt s
31 0.247274 1 Pt dxx 6 0.225586 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195400 2 F px 53 0.181111 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174031D-01
MO Center= -2.6D-01, -5.6D-03, -3.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908915 1 Pt pz 15 0.479865 1 Pt pz
12 -0.338337 1 Pt pz 9 -0.111415 1 Pt pz
21 0.108264 1 Pt dxz 39 -0.094432 1 Pt fxxz
55 -0.087737 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169737D-01
MO Center= -2.7D-01, -5.8D-03, 7.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904638 1 Pt py 14 0.478903 1 Pt py
11 -0.338287 1 Pt py 8 -0.111622 1 Pt py
20 0.105784 1 Pt dxy 32 -0.088006 1 Pt dxy
38 -0.087028 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, -4.5D-03, -3.2D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210272 1 Pt px 6 0.628079 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197796 2 F s 10 -0.181280 1 Pt px
52 -0.174634 2 F s 4 -0.119208 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128720D-02
MO Center= -7.7D-01, -7.1D-03, -8.1D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223667 1 Pt s 4 -2.013215 1 Pt s
31 -1.577212 1 Pt dxx 5 1.497672 1 Pt s
34 -1.390249 1 Pt dyy 36 -1.386171 1 Pt dzz
25 -1.068530 1 Pt dxx 28 -1.046768 1 Pt dyy
30 -1.048361 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065457D-02
MO Center= 1.4D+00, -8.7D-04, 3.5D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017044 1 Pt s 61 1.334789 2 F px
60 -1.273736 2 F s 31 1.113568 1 Pt dxx
16 0.999907 1 Pt px 4 -0.562312 1 Pt s
25 -0.533622 1 Pt dxx 36 -0.518872 1 Pt dzz
34 -0.374565 1 Pt dyy 56 -0.369288 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323326D-02
MO Center= 5.6D-01, -3.5D-03, 7.8D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333063 1 Pt dxy 62 0.710684 2 F py
26 -0.395010 1 Pt dxy 58 -0.365731 2 F py
20 -0.358228 1 Pt dxy 17 -0.220451 1 Pt py
54 -0.103607 2 F py 50 -0.097056 2 F py
33 -0.053261 1 Pt dxz 63 -0.028394 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603159D-02
MO Center= -1.3D-01, -5.0D-03, 5.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008251 1 Pt dyy 36 -0.987067 1 Pt dzz
30 0.293452 1 Pt dzz 28 -0.282808 1 Pt dyy
22 -0.246239 1 Pt dyy 24 0.229145 1 Pt dzz
35 -0.159469 1 Pt dyz 5 -0.130573 1 Pt s
60 0.126639 2 F s 61 -0.121317 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627218D-02
MO Center= -1.4D-01, -1.0D-02, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.998763 1 Pt dyz 29 -0.578797 1 Pt dyz
23 -0.476576 1 Pt dyz 34 0.079848 1 Pt dyy
36 -0.079859 1 Pt dzz 33 -0.069475 1 Pt dxz
63 -0.033898 2 F pz
Vector 24 Occ=0.000000D+00 E= 4.646993D-02
MO Center= 5.7D-01, 1.6D-03, -2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.334862 1 Pt dxz 63 0.713971 2 F pz
27 -0.410676 1 Pt dxz 59 -0.374536 2 F pz
21 -0.358728 1 Pt dxz 18 -0.220691 1 Pt pz
55 -0.102764 2 F pz 35 0.098972 1 Pt dyz
51 -0.097466 2 F pz 32 0.053323 1 Pt dxy
Vector 25 Occ=0.000000D+00 E= 9.527106D-02
MO Center= 1.4D-01, -4.7D-03, 6.4D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332547 2 F s 16 -2.429640 1 Pt px
56 -2.175439 2 F s 61 -1.570269 2 F px
31 -1.197498 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852249 1 Pt s 34 -0.566111 1 Pt dyy
36 -0.545611 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373328D-01
MO Center= 8.5D-01, -2.5D-03, 7.2D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446461 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198405 2 F s 16 -1.567847 1 Pt px
4 -1.077896 1 Pt s 61 0.771569 2 F px
28 -0.630432 1 Pt dyy 30 -0.622776 1 Pt dzz
6 -0.467142 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510291D-01
MO Center= 9.8D-01, -1.9D-03, -6.8D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468783 1 Pt dxy 62 -1.861990 2 F py
17 1.056595 1 Pt py 26 -0.426372 1 Pt dxy
20 -0.283752 1 Pt dxy 58 0.263272 2 F py
14 -0.224193 1 Pt py 11 0.105644 1 Pt py
33 -0.098642 1 Pt dxz 63 0.074397 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, -2.0D-03, -4.1D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477761 1 Pt dxz 63 -1.866241 2 F pz
18 1.052559 1 Pt pz 27 -0.442189 1 Pt dxz
21 -0.285643 1 Pt dxz 59 0.270461 2 F pz
15 -0.222959 1 Pt pz 12 0.105383 1 Pt pz
32 0.098999 1 Pt dxy 62 -0.074566 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, -5.7D-03, 9.5D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003709 1 Pt s 4 -7.755059 1 Pt s
6 6.739000 1 Pt s 34 -4.303040 1 Pt dyy
36 -4.295899 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579880 1 Pt dxx 28 -3.584320 1 Pt dyy
30 -3.587031 1 Pt dzz 3 0.847293 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355561D-01
MO Center= -9.5D-02, -5.2D-03, -8.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668869 1 Pt pz 12 -1.132907 1 Pt pz
18 -0.691195 1 Pt pz 44 -0.557260 1 Pt fyyz
39 -0.550124 1 Pt fxxz 46 -0.550494 1 Pt fzzz
33 0.345255 1 Pt dxz 63 -0.228627 2 F pz
9 -0.186957 1 Pt pz 14 0.106649 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, -5.2D-03, 9.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661936 1 Pt py 11 -1.130454 1 Pt py
17 -0.687654 1 Pt py 43 -0.554041 1 Pt fyyy
45 -0.549340 1 Pt fyzz 38 -0.529492 1 Pt fxxy
32 0.351128 1 Pt dxy 62 -0.234959 2 F py
8 -0.186989 1 Pt py 15 -0.106373 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429083D-01
MO Center= 1.3D-02, -4.8D-03, -1.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716498 2 F s 13 -3.681864 1 Pt px
31 -2.228827 1 Pt dxx 61 -1.764330 2 F px
16 -1.606377 1 Pt px 10 1.408610 1 Pt px
4 -1.014360 1 Pt s 56 -0.803925 2 F s
37 0.751312 1 Pt fxxx 30 -0.590427 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550816D+00
MO Center= -1.3D-01, -5.3D-03, 9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491201 1 Pt px 7 0.455617 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529146D+00
MO Center= -1.4D-01, -5.3D-03, -9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494781 1 Pt pz 9 0.457516 1 Pt pz
15 0.110725 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528568D+00
MO Center= -1.4D-01, -5.3D-03, -1.5D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493845 1 Pt py 8 0.457371 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446774D+00
MO Center= 1.6D+00, -3.1D-04, 5.1D-07, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666561D-01
MO Center= 1.3D+00, -1.2D-03, -2.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381375 2 F px 57 0.307331 2 F px
19 -0.303997 1 Pt dxx 49 0.257783 2 F px
25 -0.246986 1 Pt dxx 3 0.208983 1 Pt s
22 0.207592 1 Pt dyy 52 0.136888 2 F s
24 0.133476 1 Pt dzz 4 -0.120683 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305951D-01
MO Center= 1.1D+00, -1.7D-03, -9.9D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633805 1 Pt dxz 55 0.370709 2 F pz
27 0.336882 1 Pt dxz 59 0.323247 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033378 1 Pt pz 39 0.030037 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922640D-01
MO Center= 1.2D+00, -1.2D-03, -1.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528799 1 Pt dxy 54 0.383554 2 F py
58 0.349174 2 F py 26 0.301856 1 Pt dxy
50 0.263155 2 F py 32 0.076506 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042047 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094747D-01
MO Center= -1.4D-01, -5.1D-03, -1.3D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214776 1 Pt dyz 29 0.608312 1 Pt dyz
35 0.164432 1 Pt dyz 22 0.048633 1 Pt dyy
24 -0.048629 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075523D-01
MO Center= -1.0D-01, -5.4D-03, 2.2D-05, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650862 1 Pt dyy 24 -0.516210 1 Pt dzz
28 0.352814 1 Pt dyy 30 -0.232483 1 Pt dzz
19 -0.145427 1 Pt dxx 34 0.100874 1 Pt dyy
3 -0.099523 1 Pt s 23 -0.093443 1 Pt dyz
53 -0.068117 2 F px 57 -0.067046 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991276D-01
MO Center= 3.7D-01, -4.0D-03, 3.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055878 1 Pt dxz 27 0.519076 1 Pt dxz
55 -0.279677 2 F pz 59 -0.255358 2 F pz
51 -0.193020 2 F pz 33 0.138985 1 Pt dxz
15 -0.064748 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046906 2 F pz 20 0.042187 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, -4.1D-03, -1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076561 1 Pt dxy 26 0.556415 1 Pt dxy
54 -0.244723 2 F py 58 -0.234325 2 F py
32 0.191177 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058786 1 Pt py
11 0.050433 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625150D-01
MO Center= 3.2D-03, -4.8D-03, -1.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521641 1 Pt dxx 24 -0.403108 1 Pt dzz
3 0.368504 1 Pt s 30 -0.277288 1 Pt dzz
5 -0.271180 1 Pt s 2 -0.213797 1 Pt s
25 0.194303 1 Pt dxx 57 0.132144 2 F px
53 0.126817 2 F px 28 -0.117183 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807136D-01
MO Center= -5.8D-01, -6.6D-03, 1.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402363 1 Pt s
60 -0.339578 2 F s 19 0.293723 1 Pt dxx
31 0.279231 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213165 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002202D-01
MO Center= -2.5D-01, -5.7D-03, 5.3D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932112 1 Pt py 14 0.411402 1 Pt py
11 -0.306249 1 Pt py 20 0.118732 1 Pt dxy
8 -0.104338 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078796 1 Pt fxxy
62 -0.073618 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985540D-01
MO Center= -2.7D-01, -5.7D-03, 5.2D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926560 1 Pt pz 15 0.400939 1 Pt pz
12 -0.302312 1 Pt pz 21 0.115045 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088469 2 F pz 59 -0.068744 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, -4.2D-03, -4.2D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766836 1 Pt s
60 -0.556217 2 F s 5 0.281191 1 Pt s
19 0.227394 1 Pt dxx 13 0.205687 1 Pt px
56 -0.194599 2 F s 52 -0.181285 2 F s
4 -0.169150 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276131D-02
MO Center= -8.3D-01, -7.2D-03, -4.4D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341033 1 Pt s 4 -2.134464 1 Pt s
5 1.690562 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479814 1 Pt dyy 36 -1.485390 1 Pt dzz
25 -1.135242 1 Pt dxx 28 -1.111381 1 Pt dyy
30 -1.110263 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162930D-02
MO Center= 1.5D+00, -9.5D-04, 3.4D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050738 1 Pt s 61 1.334936 2 F px
60 -1.068454 2 F s 31 1.033021 1 Pt dxx
16 0.838857 1 Pt px 4 -0.576661 1 Pt s
34 -0.561494 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309526 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162424D-02
MO Center= 6.4D-01, -3.2D-03, -2.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273060 1 Pt dxz 63 0.764224 2 F pz
27 -0.409806 1 Pt dxz 59 -0.384814 2 F pz
21 -0.349322 1 Pt dxz 18 -0.234638 1 Pt pz
55 -0.105467 2 F pz 51 -0.099791 2 F pz
32 0.050863 1 Pt dxy 15 -0.046496 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580087D-02
MO Center= 6.8D-01, -2.3D-03, -1.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224554 1 Pt dxy 62 0.805092 2 F py
26 -0.423877 1 Pt dxy 58 -0.397672 2 F py
20 -0.355391 1 Pt dxy 17 -0.259105 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048927 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765809D-02
MO Center= -1.4D-01, -5.2D-03, -1.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006441 1 Pt dyz 29 -0.596419 1 Pt dyz
23 -0.476417 1 Pt dyz 34 0.080259 1 Pt dyy
36 -0.080258 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931028D-02
MO Center= -1.0D-01, -5.5D-03, 9.2D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017395 1 Pt dzz 34 0.968399 1 Pt dyy
28 -0.308143 1 Pt dyy 30 0.286949 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254074 1 Pt s
22 -0.218131 1 Pt dyy 61 0.217086 2 F px
35 -0.158866 1 Pt dyz 60 -0.155567 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, -4.3D-03, -1.5D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489448 2 F s 16 -2.492237 1 Pt px
56 -2.190376 2 F s 61 -1.605333 2 F px
31 -1.194386 1 Pt dxx 6 -1.079491 1 Pt s
4 -0.686489 1 Pt s 36 -0.442456 1 Pt dzz
34 -0.429702 1 Pt dyy 28 -0.287345 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457625D-01
MO Center= 7.3D-01, -2.8D-03, 5.4D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507375 1 Pt s 31 -2.287464 1 Pt dxx
60 2.130140 2 F s 16 -1.543975 1 Pt px
4 -1.124299 1 Pt s 61 0.748864 2 F px
30 -0.666274 1 Pt dzz 28 -0.650751 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, -2.2D-03, 1.1D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519869 1 Pt dxz 63 -1.853480 2 F pz
18 1.042919 1 Pt pz 27 -0.462507 1 Pt dxz
21 -0.294465 1 Pt dxz 59 0.265283 2 F pz
15 -0.184004 1 Pt pz 32 0.100683 1 Pt dxy
12 0.087649 1 Pt pz 62 -0.074058 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, -2.3D-03, -9.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554696 1 Pt dxy 62 -1.841393 2 F py
17 1.025542 1 Pt py 26 -0.496259 1 Pt dxy
20 -0.313967 1 Pt dxy 58 0.266764 2 F py
14 -0.178478 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094843D-01
MO Center= -2.9D-01, -5.7D-03, -3.2D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374446 1 Pt s 4 -7.965712 1 Pt s
6 6.683670 1 Pt s 34 -4.341329 1 Pt dyy
36 -4.354382 1 Pt dzz 31 -4.055942 1 Pt dxx
25 -3.676745 1 Pt dxx 28 -3.669695 1 Pt dyy
30 -3.664371 1 Pt dzz 3 0.885081 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588195D-01
MO Center= -1.2D-01, -5.2D-03, -1.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698369 1 Pt py 11 -1.143696 1 Pt py
17 -0.691572 1 Pt py 45 -0.573799 1 Pt fyzz
43 -0.565020 1 Pt fyyy 38 -0.549381 1 Pt fxxy
32 0.315820 1 Pt dxy 8 -0.186915 1 Pt py
62 -0.184775 2 F py 15 -0.107813 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623747D-01
MO Center= -1.1D-01, -5.2D-03, 1.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697758 1 Pt pz 12 -1.143839 1 Pt pz
18 -0.678294 1 Pt pz 46 -0.579118 1 Pt fzzz
44 -0.564169 1 Pt fyyz 39 -0.514995 1 Pt fxxz
33 0.331358 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187062 1 Pt pz 14 0.107787 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634115D-01
MO Center= -7.5D-03, -4.9D-03, -3.2D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638695 2 F s 13 -3.728782 1 Pt px
31 -2.251607 1 Pt dxx 61 -1.724436 2 F px
16 -1.574458 1 Pt px 10 1.427544 1 Pt px
4 -1.126241 1 Pt s 56 -0.779872 2 F s
37 0.762349 1 Pt fxxx 28 -0.655307 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 -0.010000 0.000000 -0.000019 -0.000030 -0.000002
2 F 3.189117 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 161.2 date: Sun Oct 17 16:31:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503749165
One electron energy = -432.838620921945
Coulomb energy = 188.975417476625
Exchange-Corr. energy = -21.707573223273
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250164
Total iterative time = 4.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, 1.5D-07, 5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456094 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578204D+00
MO Center= -1.4D-01, 1.9D-07, 5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565958D+00
MO Center= -1.4D-01, -1.8D-07, 5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492029 1 Pt pz 9 0.454813 1 Pt pz
15 0.109104 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480219D+00
MO Center= 1.6D+00, 1.1D-07, 2.9D-04, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413525 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.110998D-01
MO Center= 1.1D+00, -9.2D-07, 1.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380536 1 Pt dxx 53 -0.365284 2 F px
57 -0.278261 2 F px 25 0.258974 1 Pt dxx
49 -0.246990 2 F px 24 -0.219851 1 Pt dzz
22 -0.190483 1 Pt dyy 3 -0.175756 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705395D-01
MO Center= 1.0D+00, -1.3D-06, 1.9D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692829 1 Pt dxy 54 0.366170 2 F py
26 0.352511 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070047 1 Pt dxy
71 -0.038264 2 F dxy 14 0.032391 1 Pt py
11 -0.029834 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458216D-01
MO Center= 1.0D+00, -3.4D-07, 1.9D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362096 2 F pz
27 0.358606 1 Pt dxz 59 0.308673 2 F pz
51 0.248946 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027135 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502008D-01
MO Center= -1.3D-01, 9.2D-05, 5.3D-03, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636020 1 Pt dzz 22 -0.562038 1 Pt dyy
30 0.342419 1 Pt dzz 28 -0.269050 1 Pt dyy
23 0.095887 1 Pt dyz 19 -0.086805 1 Pt dxx
36 0.083239 1 Pt dzz 34 -0.060633 1 Pt dyy
3 -0.056032 1 Pt s 29 0.048940 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.481034D-01
MO Center= 4.5D-01, -1.7D-04, 1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043350 1 Pt dxy 26 0.492992 1 Pt dxy
54 -0.299666 2 F py 58 -0.262611 2 F py
50 -0.206015 2 F py 32 0.111103 1 Pt dxy
14 -0.064082 1 Pt py 11 0.052365 1 Pt py
38 -0.045790 1 Pt fxxy 23 0.043621 1 Pt dyz
Vector 12 Occ=1.000000D+00 E=-6.469199D-01
MO Center= -1.4D-01, 8.9D-05, 7.4D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.211625 1 Pt dyz 29 0.619959 1 Pt dyz
35 0.147558 1 Pt dyz 22 0.048450 1 Pt dyy
24 -0.048448 1 Pt dzz 20 -0.036877 1 Pt dxy
Vector 13 Occ=1.000000D+00 E=-6.200739D-01
MO Center= 4.4D-01, 3.8D-06, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032491 1 Pt dxz 27 0.504941 1 Pt dxz
55 -0.295712 2 F pz 59 -0.266672 2 F pz
51 -0.204084 2 F pz 33 0.124844 1 Pt dxz
15 -0.067865 1 Pt pz 12 0.054416 1 Pt pz
39 -0.042670 1 Pt fxxz 63 -0.042192 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130494D-01
MO Center= 2.1D-01, -1.1D-05, 4.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.568989 1 Pt dxx 3 0.354399 1 Pt s
22 -0.355142 1 Pt dyy 28 -0.269508 1 Pt dyy
53 0.212475 2 F px 57 0.200738 2 F px
2 -0.189427 1 Pt s 25 0.171918 1 Pt dxx
30 -0.170748 1 Pt dzz 24 -0.162768 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145768D-01
MO Center= -5.7D-01, 5.6D-06, 6.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675783 1 Pt s 3 -0.493416 1 Pt s
60 -0.316492 2 F s 2 0.287207 1 Pt s
31 0.247274 1 Pt dxx 6 0.225585 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195399 2 F px 53 0.181110 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174032D-01
MO Center= -2.6D-01, 3.3D-06, 5.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908911 1 Pt pz 15 0.479864 1 Pt pz
12 -0.338336 1 Pt pz 9 -0.111414 1 Pt pz
21 0.108263 1 Pt dxz 39 -0.094431 1 Pt fxxz
55 -0.087736 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169736D-01
MO Center= -2.7D-01, -7.3D-06, 5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904643 1 Pt py 14 0.478906 1 Pt py
11 -0.338289 1 Pt py 8 -0.111623 1 Pt py
20 0.105786 1 Pt dxy 32 -0.088008 1 Pt dxy
38 -0.087029 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, 3.2D-06, 4.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210273 1 Pt px 6 0.628076 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197795 2 F s 10 -0.181280 1 Pt px
52 -0.174633 2 F s 4 -0.119207 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128726D-02
MO Center= -7.7D-01, 8.4D-07, 7.1D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223666 1 Pt s 4 -2.013215 1 Pt s
31 -1.577213 1 Pt dxx 5 1.497670 1 Pt s
34 -1.390247 1 Pt dyy 36 -1.386171 1 Pt dzz
25 -1.068529 1 Pt dxx 28 -1.046767 1 Pt dyy
30 -1.048360 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065469D-02
MO Center= 1.4D+00, -3.2D-06, 7.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017043 1 Pt s 61 1.334788 2 F px
60 -1.273745 2 F s 31 1.113570 1 Pt dxx
16 0.999913 1 Pt px 4 -0.562313 1 Pt s
25 -0.533623 1 Pt dxx 36 -0.518864 1 Pt dzz
34 -0.374575 1 Pt dyy 56 -0.369287 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323346D-02
MO Center= 5.6D-01, -8.4D-06, 3.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333072 1 Pt dxy 62 0.710695 2 F py
26 -0.395013 1 Pt dxy 58 -0.365738 2 F py
20 -0.358231 1 Pt dxy 17 -0.220457 1 Pt py
54 -0.103609 2 F py 50 -0.097058 2 F py
33 -0.053261 1 Pt dxz 63 -0.028396 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603138D-02
MO Center= -1.3D-01, -5.6D-05, 3.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008184 1 Pt dyy 36 -0.987049 1 Pt dzz
30 0.293448 1 Pt dzz 28 -0.282787 1 Pt dyy
22 -0.246223 1 Pt dyy 24 0.229142 1 Pt dzz
35 -0.159537 1 Pt dyz 5 -0.130579 1 Pt s
60 0.126639 2 F s 61 -0.121283 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627255D-02
MO Center= -1.4D-01, -2.0D-04, 5.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001198 1 Pt dyz 29 -0.579506 1 Pt dyz
23 -0.477162 1 Pt dyz 34 0.080030 1 Pt dyy
36 -0.080023 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.646954D-02
MO Center= 5.7D-01, 2.6D-04, 4.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336609 1 Pt dxz 63 0.714715 2 F pz
27 -0.411205 1 Pt dxz 59 -0.374930 2 F pz
21 -0.359186 1 Pt dxz 18 -0.220922 1 Pt pz
55 -0.102873 2 F pz 51 -0.097568 2 F pz
32 0.053412 1 Pt dxy 62 0.028553 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527112D-02
MO Center= 1.4D-01, -6.4D-06, 4.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332545 2 F s 16 -2.429639 1 Pt px
56 -2.175440 2 F s 61 -1.570268 2 F px
31 -1.197496 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852250 1 Pt s 34 -0.566107 1 Pt dyy
36 -0.545618 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373329D-01
MO Center= 8.5D-01, -6.7D-07, 2.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446470 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198403 2 F s 16 -1.567845 1 Pt px
4 -1.077900 1 Pt s 61 0.771572 2 F px
28 -0.630436 1 Pt dyy 30 -0.622775 1 Pt dzz
6 -0.467138 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510292D-01
MO Center= 9.8D-01, 6.4D-06, 2.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468808 1 Pt dxy 62 -1.861998 2 F py
17 1.056599 1 Pt py 26 -0.426376 1 Pt dxy
20 -0.283755 1 Pt dxy 58 0.263274 2 F py
14 -0.224195 1 Pt py 11 0.105645 1 Pt py
33 -0.098644 1 Pt dxz 63 0.074398 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, 4.4D-06, 2.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477731 1 Pt dxz 63 -1.866234 2 F pz
18 1.052557 1 Pt pz 27 -0.442182 1 Pt dxz
21 -0.285640 1 Pt dxz 59 0.270461 2 F pz
15 -0.222960 1 Pt pz 12 0.105383 1 Pt pz
32 0.099002 1 Pt dxy 62 -0.074568 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, -9.1D-07, 5.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003700 1 Pt s 4 -7.755055 1 Pt s
6 6.739000 1 Pt s 34 -4.303041 1 Pt dyy
36 -4.295895 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579878 1 Pt dxx 28 -3.584318 1 Pt dyy
30 -3.587029 1 Pt dzz 3 0.847292 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355559D-01
MO Center= -9.5D-02, 1.1D-06, 5.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668859 1 Pt pz 12 -1.132902 1 Pt pz
18 -0.691192 1 Pt pz 44 -0.557258 1 Pt fyyz
39 -0.550122 1 Pt fxxz 46 -0.550491 1 Pt fzzz
33 0.345252 1 Pt dxz 63 -0.228628 2 F pz
9 -0.186956 1 Pt pz 14 0.106609 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, -1.3D-06, 5.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661950 1 Pt py 11 -1.130460 1 Pt py
17 -0.687655 1 Pt py 43 -0.554043 1 Pt fyyy
45 -0.549342 1 Pt fyzz 38 -0.529495 1 Pt fxxy
32 0.351136 1 Pt dxy 62 -0.234960 2 F py
8 -0.186990 1 Pt py 15 -0.106332 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429082D-01
MO Center= 1.3D-02, 2.0D-07, 4.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716500 2 F s 13 -3.681864 1 Pt px
31 -2.228824 1 Pt dxx 61 -1.764330 2 F px
16 -1.606378 1 Pt px 10 1.408610 1 Pt px
4 -1.014351 1 Pt s 56 -0.803926 2 F s
37 0.751312 1 Pt fxxx 30 -0.590421 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550817D+00
MO Center= -1.3D-01, -1.1D-07, 5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491200 1 Pt px 7 0.455616 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529147D+00
MO Center= -1.4D-01, 1.3D-07, 5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494779 1 Pt pz 9 0.457514 1 Pt pz
15 0.110724 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528569D+00
MO Center= -1.4D-01, 1.3D-07, 5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493847 1 Pt py 8 0.457372 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446772D+00
MO Center= 1.6D+00, -5.0D-07, 3.0D-04, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666557D-01
MO Center= 1.3D+00, 2.4D-06, 1.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381376 2 F px 57 0.307332 2 F px
19 -0.303992 1 Pt dxx 49 0.257783 2 F px
25 -0.246983 1 Pt dxx 3 0.208982 1 Pt s
22 0.207596 1 Pt dyy 52 0.136888 2 F s
24 0.133468 1 Pt dzz 4 -0.120684 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305941D-01
MO Center= 1.1D+00, 2.5D-07, 1.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633799 1 Pt dxz 55 0.370708 2 F pz
27 0.336878 1 Pt dxz 59 0.323246 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033377 1 Pt pz 39 0.030035 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922632D-01
MO Center= 1.2D+00, 1.5D-06, 1.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528805 1 Pt dxy 54 0.383557 2 F py
58 0.349176 2 F py 26 0.301860 1 Pt dxy
50 0.263157 2 F py 32 0.076507 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042048 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094750D-01
MO Center= -1.4D-01, 1.4D-05, 5.4D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214795 1 Pt dyz 29 0.608321 1 Pt dyz
35 0.164434 1 Pt dyz 22 0.048645 1 Pt dyy
24 -0.048638 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075533D-01
MO Center= -1.0D-01, -2.2D-05, 4.9D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650849 1 Pt dyy 24 -0.516186 1 Pt dzz
28 0.352806 1 Pt dyy 30 -0.232473 1 Pt dzz
19 -0.145437 1 Pt dxx 34 0.100872 1 Pt dyy
3 -0.099518 1 Pt s 23 -0.093464 1 Pt dyz
53 -0.068110 2 F px 57 -0.067039 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991274D-01
MO Center= 3.7D-01, -3.1D-07, 4.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055860 1 Pt dxz 27 0.519067 1 Pt dxz
55 -0.279669 2 F pz 59 -0.255351 2 F pz
51 -0.193015 2 F pz 33 0.138984 1 Pt dxz
15 -0.064747 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046904 2 F pz 20 0.042186 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, 1.4D-06, 4.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076578 1 Pt dxy 26 0.556424 1 Pt dxy
54 -0.244723 2 F py 58 -0.234326 2 F py
32 0.191180 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058787 1 Pt py
11 0.050434 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625155D-01
MO Center= 3.2D-03, 1.5D-05, 5.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521651 1 Pt dxx 24 -0.403113 1 Pt dzz
3 0.368502 1 Pt s 30 -0.277290 1 Pt dzz
5 -0.271179 1 Pt s 2 -0.213796 1 Pt s
25 0.194308 1 Pt dxx 57 0.132140 2 F px
53 0.126813 2 F px 28 -0.117185 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807139D-01
MO Center= -5.8D-01, -1.4D-05, 6.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402364 1 Pt s
60 -0.339579 2 F s 19 0.293724 1 Pt dxx
31 0.279232 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213166 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002204D-01
MO Center= -2.5D-01, -5.4D-06, 5.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932115 1 Pt py 14 0.411404 1 Pt py
11 -0.306251 1 Pt py 20 0.118734 1 Pt dxy
8 -0.104339 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078797 1 Pt fxxy
62 -0.073619 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985542D-01
MO Center= -2.7D-01, -5.1D-06, 5.5D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926555 1 Pt pz 15 0.400937 1 Pt pz
12 -0.302311 1 Pt pz 21 0.115044 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088468 2 F pz 59 -0.068743 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, 4.3D-06, 4.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766834 1 Pt s
60 -0.556218 2 F s 5 0.281190 1 Pt s
19 0.227395 1 Pt dxx 13 0.205688 1 Pt px
56 -0.194598 2 F s 52 -0.181284 2 F s
4 -0.169149 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276141D-02
MO Center= -8.3D-01, 4.5D-06, 7.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341032 1 Pt s 4 -2.134462 1 Pt s
5 1.690558 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479811 1 Pt dyy 36 -1.485391 1 Pt dzz
25 -1.135240 1 Pt dxx 28 -1.111380 1 Pt dyy
30 -1.110262 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162935D-02
MO Center= 1.5D+00, -3.5D-05, 7.5D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050739 1 Pt s 61 1.334931 2 F px
60 -1.068461 2 F s 31 1.033018 1 Pt dxx
16 0.838863 1 Pt px 4 -0.576664 1 Pt s
34 -0.561509 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309523 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162430D-02
MO Center= 6.4D-01, 2.2D-05, 3.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273045 1 Pt dxz 63 0.764213 2 F pz
27 -0.409801 1 Pt dxz 59 -0.384811 2 F pz
21 -0.349317 1 Pt dxz 18 -0.234637 1 Pt pz
55 -0.105466 2 F pz 51 -0.099790 2 F pz
32 0.050864 1 Pt dxy 15 -0.046495 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580095D-02
MO Center= 6.8D-01, 1.6D-05, 2.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224567 1 Pt dxy 62 0.805088 2 F py
26 -0.423881 1 Pt dxy 58 -0.397673 2 F py
20 -0.355394 1 Pt dxy 17 -0.259106 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048926 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765793D-02
MO Center= -1.4D-01, 1.1D-05, 5.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006427 1 Pt dyz 29 -0.596414 1 Pt dyz
23 -0.476413 1 Pt dyz 34 0.080262 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931006D-02
MO Center= -1.0D-01, -9.3D-06, 5.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017392 1 Pt dzz 34 0.968410 1 Pt dyy
28 -0.308148 1 Pt dyy 30 0.286947 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254081 1 Pt s
22 -0.218133 1 Pt dyy 61 0.217091 2 F px
35 -0.158870 1 Pt dyz 60 -0.155572 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, 1.5D-06, 4.3D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489447 2 F s 16 -2.492236 1 Pt px
56 -2.190377 2 F s 61 -1.605332 2 F px
31 -1.194386 1 Pt dxx 6 -1.079488 1 Pt s
4 -0.686492 1 Pt s 36 -0.442465 1 Pt dzz
34 -0.429697 1 Pt dyy 28 -0.287346 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457624D-01
MO Center= 7.3D-01, -5.5D-06, 2.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507380 1 Pt s 31 -2.287454 1 Pt dxx
60 2.130138 2 F s 16 -1.543970 1 Pt px
4 -1.124300 1 Pt s 61 0.748861 2 F px
30 -0.666271 1 Pt dzz 28 -0.650754 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, 1.3D-07, 2.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519823 1 Pt dxz 63 -1.853472 2 F pz
18 1.042912 1 Pt pz 27 -0.462498 1 Pt dxz
21 -0.294460 1 Pt dxz 59 0.265282 2 F pz
15 -0.184004 1 Pt pz 32 0.100685 1 Pt dxy
12 0.087648 1 Pt pz 62 -0.074059 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, 8.4D-07, 2.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554721 1 Pt dxy 62 -1.841402 2 F py
17 1.025545 1 Pt py 26 -0.496263 1 Pt dxy
20 -0.313970 1 Pt dxy 58 0.266766 2 F py
14 -0.178480 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094842D-01
MO Center= -2.9D-01, 3.2D-06, 5.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374437 1 Pt s 4 -7.965707 1 Pt s
6 6.683670 1 Pt s 34 -4.341330 1 Pt dyy
36 -4.354379 1 Pt dzz 31 -4.055941 1 Pt dxx
25 -3.676743 1 Pt dxx 28 -3.669692 1 Pt dyy
30 -3.664369 1 Pt dzz 3 0.885080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588192D-01
MO Center= -1.2D-01, 1.2D-06, 5.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698380 1 Pt py 11 -1.143701 1 Pt py
17 -0.691574 1 Pt py 45 -0.573801 1 Pt fyzz
43 -0.565022 1 Pt fyyy 38 -0.549383 1 Pt fxxy
32 0.315826 1 Pt dxy 8 -0.186916 1 Pt py
62 -0.184776 2 F py 15 -0.107815 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623743D-01
MO Center= -1.1D-01, -8.4D-07, 5.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697745 1 Pt pz 12 -1.143834 1 Pt pz
18 -0.678292 1 Pt pz 46 -0.579115 1 Pt fzzz
44 -0.564166 1 Pt fyyz 39 -0.514993 1 Pt fxxz
33 0.331354 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187061 1 Pt pz 14 0.107790 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634114D-01
MO Center= -7.5D-03, 3.3D-07, 4.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638697 2 F s 13 -3.728781 1 Pt px
31 -2.251604 1 Pt dxx 61 -1.724436 2 F px
16 -1.574459 1 Pt px 10 1.427544 1 Pt px
4 -1.126234 1 Pt s 56 -0.779874 2 F s
37 0.762349 1 Pt fxxx 28 -0.655305 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.010000 -0.000019 0.000002 0.000091
2 F 3.189117 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 169.9 date: Sun Oct 17 16:31:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503749180
One electron energy = -432.838620921594
Coulomb energy = 188.975417476256
Exchange-Corr. energy = -21.707573223270
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250182
Total iterative time = 4.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, -1.5D-07, -5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456094 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578204D+00
MO Center= -1.4D-01, -1.9D-07, -5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565958D+00
MO Center= -1.4D-01, 1.8D-07, -5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492029 1 Pt pz 9 0.454813 1 Pt pz
15 0.109104 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480219D+00
MO Center= 1.6D+00, -1.1D-07, -2.9D-04, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413525 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.110998D-01
MO Center= 1.1D+00, 9.2D-07, -1.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380536 1 Pt dxx 53 -0.365284 2 F px
57 -0.278261 2 F px 25 0.258974 1 Pt dxx
49 -0.246990 2 F px 24 -0.219851 1 Pt dzz
22 -0.190483 1 Pt dyy 3 -0.175756 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705395D-01
MO Center= 1.0D+00, 1.3D-06, -1.9D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692829 1 Pt dxy 54 0.366170 2 F py
26 0.352511 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070047 1 Pt dxy
71 -0.038264 2 F dxy 14 0.032391 1 Pt py
11 -0.029834 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458216D-01
MO Center= 1.0D+00, 3.4D-07, -1.9D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362096 2 F pz
27 0.358606 1 Pt dxz 59 0.308673 2 F pz
51 0.248946 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027135 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502008D-01
MO Center= -1.3D-01, -9.2D-05, -5.3D-03, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636020 1 Pt dzz 22 -0.562038 1 Pt dyy
30 0.342419 1 Pt dzz 28 -0.269050 1 Pt dyy
23 0.095887 1 Pt dyz 19 -0.086805 1 Pt dxx
36 0.083239 1 Pt dzz 34 -0.060633 1 Pt dyy
3 -0.056032 1 Pt s 29 0.048940 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.481034D-01
MO Center= 4.5D-01, 1.7D-04, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043350 1 Pt dxy 26 0.492992 1 Pt dxy
54 -0.299666 2 F py 58 -0.262611 2 F py
50 -0.206015 2 F py 32 0.111103 1 Pt dxy
14 -0.064082 1 Pt py 11 0.052365 1 Pt py
38 -0.045790 1 Pt fxxy 23 -0.043621 1 Pt dyz
Vector 12 Occ=1.000000D+00 E=-6.469199D-01
MO Center= -1.4D-01, -8.9D-05, -7.4D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.211625 1 Pt dyz 29 0.619959 1 Pt dyz
35 0.147558 1 Pt dyz 22 0.048450 1 Pt dyy
24 -0.048448 1 Pt dzz 20 0.036877 1 Pt dxy
Vector 13 Occ=1.000000D+00 E=-6.200739D-01
MO Center= 4.4D-01, -3.8D-06, -3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032491 1 Pt dxz 27 0.504941 1 Pt dxz
55 -0.295712 2 F pz 59 -0.266672 2 F pz
51 -0.204084 2 F pz 33 0.124844 1 Pt dxz
15 -0.067865 1 Pt pz 12 0.054416 1 Pt pz
39 -0.042670 1 Pt fxxz 63 -0.042192 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130494D-01
MO Center= 2.1D-01, 1.1D-05, -4.0D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.568989 1 Pt dxx 3 0.354399 1 Pt s
22 -0.355142 1 Pt dyy 28 -0.269508 1 Pt dyy
53 0.212475 2 F px 57 0.200738 2 F px
2 -0.189427 1 Pt s 25 0.171918 1 Pt dxx
30 -0.170748 1 Pt dzz 24 -0.162768 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145768D-01
MO Center= -5.7D-01, -5.6D-06, -6.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675783 1 Pt s 3 -0.493416 1 Pt s
60 -0.316492 2 F s 2 0.287207 1 Pt s
31 0.247274 1 Pt dxx 6 0.225585 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195399 2 F px 53 0.181110 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174032D-01
MO Center= -2.6D-01, -3.3D-06, -5.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908911 1 Pt pz 15 0.479864 1 Pt pz
12 -0.338336 1 Pt pz 9 -0.111414 1 Pt pz
21 0.108263 1 Pt dxz 39 -0.094431 1 Pt fxxz
55 -0.087736 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169736D-01
MO Center= -2.7D-01, 7.3D-06, -5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904643 1 Pt py 14 0.478906 1 Pt py
11 -0.338289 1 Pt py 8 -0.111623 1 Pt py
20 0.105786 1 Pt dxy 32 -0.088008 1 Pt dxy
38 -0.087029 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, -3.2D-06, -4.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210273 1 Pt px 6 0.628076 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197795 2 F s 10 -0.181280 1 Pt px
52 -0.174633 2 F s 4 -0.119207 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128726D-02
MO Center= -7.7D-01, -8.4D-07, -7.1D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223666 1 Pt s 4 -2.013215 1 Pt s
31 -1.577213 1 Pt dxx 5 1.497670 1 Pt s
34 -1.390247 1 Pt dyy 36 -1.386171 1 Pt dzz
25 -1.068529 1 Pt dxx 28 -1.046767 1 Pt dyy
30 -1.048360 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065469D-02
MO Center= 1.4D+00, 3.2D-06, -7.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017043 1 Pt s 61 1.334788 2 F px
60 -1.273745 2 F s 31 1.113570 1 Pt dxx
16 0.999913 1 Pt px 4 -0.562313 1 Pt s
25 -0.533623 1 Pt dxx 36 -0.518864 1 Pt dzz
34 -0.374575 1 Pt dyy 56 -0.369287 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323346D-02
MO Center= 5.6D-01, 8.4D-06, -3.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333072 1 Pt dxy 62 0.710695 2 F py
26 -0.395013 1 Pt dxy 58 -0.365738 2 F py
20 -0.358231 1 Pt dxy 17 -0.220457 1 Pt py
54 -0.103609 2 F py 50 -0.097058 2 F py
33 -0.053261 1 Pt dxz 63 -0.028396 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603138D-02
MO Center= -1.3D-01, 5.6D-05, -3.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008184 1 Pt dyy 36 -0.987049 1 Pt dzz
30 0.293448 1 Pt dzz 28 -0.282787 1 Pt dyy
22 -0.246223 1 Pt dyy 24 0.229142 1 Pt dzz
35 -0.159537 1 Pt dyz 5 -0.130579 1 Pt s
60 0.126639 2 F s 61 -0.121283 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627255D-02
MO Center= -1.4D-01, 2.0D-04, -5.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001198 1 Pt dyz 29 -0.579506 1 Pt dyz
23 -0.477162 1 Pt dyz 34 0.080030 1 Pt dyy
36 -0.080023 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.646954D-02
MO Center= 5.7D-01, -2.6D-04, -4.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336609 1 Pt dxz 63 0.714715 2 F pz
27 -0.411205 1 Pt dxz 59 -0.374930 2 F pz
21 -0.359186 1 Pt dxz 18 -0.220922 1 Pt pz
55 -0.102873 2 F pz 51 -0.097568 2 F pz
32 0.053412 1 Pt dxy 62 0.028553 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527112D-02
MO Center= 1.4D-01, 6.4D-06, -4.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332545 2 F s 16 -2.429639 1 Pt px
56 -2.175440 2 F s 61 -1.570268 2 F px
31 -1.197496 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852250 1 Pt s 34 -0.566107 1 Pt dyy
36 -0.545618 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373329D-01
MO Center= 8.5D-01, 6.7D-07, -2.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446470 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198403 2 F s 16 -1.567845 1 Pt px
4 -1.077900 1 Pt s 61 0.771572 2 F px
28 -0.630436 1 Pt dyy 30 -0.622775 1 Pt dzz
6 -0.467138 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510292D-01
MO Center= 9.8D-01, -6.4D-06, -2.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468808 1 Pt dxy 62 -1.861998 2 F py
17 1.056599 1 Pt py 26 -0.426376 1 Pt dxy
20 -0.283755 1 Pt dxy 58 0.263274 2 F py
14 -0.224195 1 Pt py 11 0.105645 1 Pt py
33 -0.098644 1 Pt dxz 63 0.074398 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, -4.4D-06, -2.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477731 1 Pt dxz 63 -1.866234 2 F pz
18 1.052557 1 Pt pz 27 -0.442182 1 Pt dxz
21 -0.285640 1 Pt dxz 59 0.270461 2 F pz
15 -0.222960 1 Pt pz 12 0.105383 1 Pt pz
32 0.099002 1 Pt dxy 62 -0.074568 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, 9.1D-07, -5.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003700 1 Pt s 4 -7.755055 1 Pt s
6 6.739000 1 Pt s 34 -4.303041 1 Pt dyy
36 -4.295895 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579878 1 Pt dxx 28 -3.584318 1 Pt dyy
30 -3.587029 1 Pt dzz 3 0.847292 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355559D-01
MO Center= -9.5D-02, -1.1D-06, -5.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668859 1 Pt pz 12 -1.132902 1 Pt pz
18 -0.691192 1 Pt pz 44 -0.557258 1 Pt fyyz
39 -0.550122 1 Pt fxxz 46 -0.550491 1 Pt fzzz
33 0.345252 1 Pt dxz 63 -0.228628 2 F pz
9 -0.186956 1 Pt pz 14 0.106609 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, 1.3D-06, -5.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661950 1 Pt py 11 -1.130460 1 Pt py
17 -0.687655 1 Pt py 43 -0.554043 1 Pt fyyy
45 -0.549342 1 Pt fyzz 38 -0.529495 1 Pt fxxy
32 0.351136 1 Pt dxy 62 -0.234960 2 F py
8 -0.186990 1 Pt py 15 -0.106332 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429082D-01
MO Center= 1.3D-02, -2.0D-07, -4.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716500 2 F s 13 -3.681864 1 Pt px
31 -2.228824 1 Pt dxx 61 -1.764330 2 F px
16 -1.606378 1 Pt px 10 1.408610 1 Pt px
4 -1.014351 1 Pt s 56 -0.803926 2 F s
37 0.751312 1 Pt fxxx 30 -0.590421 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550817D+00
MO Center= -1.3D-01, 1.1D-07, -5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491200 1 Pt px 7 0.455616 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529147D+00
MO Center= -1.4D-01, -1.3D-07, -5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494779 1 Pt pz 9 0.457514 1 Pt pz
15 0.110724 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528569D+00
MO Center= -1.4D-01, -1.3D-07, -5.3D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493847 1 Pt py 8 0.457372 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446772D+00
MO Center= 1.6D+00, 5.0D-07, -3.0D-04, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666557D-01
MO Center= 1.3D+00, -2.4D-06, -1.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381376 2 F px 57 0.307332 2 F px
19 -0.303992 1 Pt dxx 49 0.257783 2 F px
25 -0.246983 1 Pt dxx 3 0.208982 1 Pt s
22 0.207596 1 Pt dyy 52 0.136888 2 F s
24 0.133468 1 Pt dzz 4 -0.120684 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305941D-01
MO Center= 1.1D+00, -2.5D-07, -1.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633799 1 Pt dxz 55 0.370708 2 F pz
27 0.336878 1 Pt dxz 59 0.323246 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033377 1 Pt pz 39 0.030035 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922632D-01
MO Center= 1.2D+00, -1.5D-06, -1.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528805 1 Pt dxy 54 0.383557 2 F py
58 0.349176 2 F py 26 0.301860 1 Pt dxy
50 0.263157 2 F py 32 0.076507 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042048 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094750D-01
MO Center= -1.4D-01, -1.4D-05, -5.4D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214795 1 Pt dyz 29 0.608321 1 Pt dyz
35 0.164434 1 Pt dyz 22 0.048645 1 Pt dyy
24 -0.048638 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075533D-01
MO Center= -1.0D-01, 2.2D-05, -4.9D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650849 1 Pt dyy 24 -0.516186 1 Pt dzz
28 0.352806 1 Pt dyy 30 -0.232473 1 Pt dzz
19 -0.145437 1 Pt dxx 34 0.100872 1 Pt dyy
3 -0.099518 1 Pt s 23 -0.093464 1 Pt dyz
53 -0.068110 2 F px 57 -0.067039 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991274D-01
MO Center= 3.7D-01, 3.1D-07, -4.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055860 1 Pt dxz 27 0.519067 1 Pt dxz
55 -0.279669 2 F pz 59 -0.255351 2 F pz
51 -0.193015 2 F pz 33 0.138984 1 Pt dxz
15 -0.064747 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046904 2 F pz 20 0.042186 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, -1.4D-06, -4.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076578 1 Pt dxy 26 0.556424 1 Pt dxy
54 -0.244723 2 F py 58 -0.234326 2 F py
32 0.191180 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058787 1 Pt py
11 0.050434 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625155D-01
MO Center= 3.2D-03, -1.5D-05, -5.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521651 1 Pt dxx 24 -0.403113 1 Pt dzz
3 0.368502 1 Pt s 30 -0.277290 1 Pt dzz
5 -0.271179 1 Pt s 2 -0.213796 1 Pt s
25 0.194308 1 Pt dxx 57 0.132140 2 F px
53 0.126813 2 F px 28 -0.117185 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807139D-01
MO Center= -5.8D-01, 1.4D-05, -6.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402364 1 Pt s
60 -0.339579 2 F s 19 0.293724 1 Pt dxx
31 0.279232 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213166 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002204D-01
MO Center= -2.5D-01, 5.4D-06, -5.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932115 1 Pt py 14 0.411404 1 Pt py
11 -0.306251 1 Pt py 20 0.118734 1 Pt dxy
8 -0.104339 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078797 1 Pt fxxy
62 -0.073619 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985542D-01
MO Center= -2.7D-01, 5.1D-06, -5.5D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926555 1 Pt pz 15 0.400937 1 Pt pz
12 -0.302311 1 Pt pz 21 0.115044 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088468 2 F pz 59 -0.068743 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, -4.3D-06, -4.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766834 1 Pt s
60 -0.556218 2 F s 5 0.281190 1 Pt s
19 0.227395 1 Pt dxx 13 0.205688 1 Pt px
56 -0.194598 2 F s 52 -0.181284 2 F s
4 -0.169149 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276141D-02
MO Center= -8.3D-01, -4.5D-06, -7.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341032 1 Pt s 4 -2.134462 1 Pt s
5 1.690558 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479811 1 Pt dyy 36 -1.485391 1 Pt dzz
25 -1.135240 1 Pt dxx 28 -1.111380 1 Pt dyy
30 -1.110262 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162935D-02
MO Center= 1.5D+00, 3.5D-05, -7.5D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050739 1 Pt s 61 1.334931 2 F px
60 -1.068461 2 F s 31 1.033018 1 Pt dxx
16 0.838863 1 Pt px 4 -0.576664 1 Pt s
34 -0.561509 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309523 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162430D-02
MO Center= 6.4D-01, -2.2D-05, -3.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273045 1 Pt dxz 63 0.764213 2 F pz
27 -0.409801 1 Pt dxz 59 -0.384811 2 F pz
21 -0.349317 1 Pt dxz 18 -0.234637 1 Pt pz
55 -0.105466 2 F pz 51 -0.099790 2 F pz
32 0.050864 1 Pt dxy 15 -0.046495 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580095D-02
MO Center= 6.8D-01, -1.6D-05, -2.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224567 1 Pt dxy 62 0.805088 2 F py
26 -0.423881 1 Pt dxy 58 -0.397673 2 F py
20 -0.355394 1 Pt dxy 17 -0.259106 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048926 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765793D-02
MO Center= -1.4D-01, -1.1D-05, -5.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006427 1 Pt dyz 29 -0.596414 1 Pt dyz
23 -0.476413 1 Pt dyz 34 0.080262 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931006D-02
MO Center= -1.0D-01, 9.3D-06, -5.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017392 1 Pt dzz 34 0.968410 1 Pt dyy
28 -0.308148 1 Pt dyy 30 0.286947 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254081 1 Pt s
22 -0.218133 1 Pt dyy 61 0.217091 2 F px
35 -0.158870 1 Pt dyz 60 -0.155572 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, -1.5D-06, -4.3D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489447 2 F s 16 -2.492236 1 Pt px
56 -2.190377 2 F s 61 -1.605332 2 F px
31 -1.194386 1 Pt dxx 6 -1.079488 1 Pt s
4 -0.686492 1 Pt s 36 -0.442465 1 Pt dzz
34 -0.429697 1 Pt dyy 28 -0.287346 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457624D-01
MO Center= 7.3D-01, 5.5D-06, -2.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507380 1 Pt s 31 -2.287454 1 Pt dxx
60 2.130138 2 F s 16 -1.543970 1 Pt px
4 -1.124300 1 Pt s 61 0.748861 2 F px
30 -0.666271 1 Pt dzz 28 -0.650754 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, -1.3D-07, -2.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519823 1 Pt dxz 63 -1.853472 2 F pz
18 1.042912 1 Pt pz 27 -0.462498 1 Pt dxz
21 -0.294460 1 Pt dxz 59 0.265282 2 F pz
15 -0.184004 1 Pt pz 32 0.100685 1 Pt dxy
12 0.087648 1 Pt pz 62 -0.074059 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, -8.4D-07, -2.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554721 1 Pt dxy 62 -1.841402 2 F py
17 1.025545 1 Pt py 26 -0.496263 1 Pt dxy
20 -0.313970 1 Pt dxy 58 0.266766 2 F py
14 -0.178480 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094842D-01
MO Center= -2.9D-01, -3.2D-06, -5.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374437 1 Pt s 4 -7.965707 1 Pt s
6 6.683670 1 Pt s 34 -4.341330 1 Pt dyy
36 -4.354379 1 Pt dzz 31 -4.055941 1 Pt dxx
25 -3.676743 1 Pt dxx 28 -3.669692 1 Pt dyy
30 -3.664369 1 Pt dzz 3 0.885080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588192D-01
MO Center= -1.2D-01, -1.2D-06, -5.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698380 1 Pt py 11 -1.143701 1 Pt py
17 -0.691574 1 Pt py 45 -0.573801 1 Pt fyzz
43 -0.565022 1 Pt fyyy 38 -0.549383 1 Pt fxxy
32 0.315826 1 Pt dxy 8 -0.186916 1 Pt py
62 -0.184776 2 F py 15 -0.107815 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623743D-01
MO Center= -1.1D-01, 8.4D-07, -5.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697745 1 Pt pz 12 -1.143834 1 Pt pz
18 -0.678292 1 Pt pz 46 -0.579115 1 Pt fzzz
44 -0.564166 1 Pt fyyz 39 -0.514993 1 Pt fxxz
33 0.331354 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187061 1 Pt pz 14 0.107790 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634114D-01
MO Center= -7.5D-03, -3.3D-07, -4.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638697 2 F s 13 -3.728781 1 Pt px
31 -2.251604 1 Pt dxx 61 -1.724436 2 F px
16 -1.574459 1 Pt px 10 1.427544 1 Pt px
4 -1.126234 1 Pt s 56 -0.779874 2 F s
37 0.762349 1 Pt fxxx 28 -0.655305 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 -0.010000 -0.000019 -0.000002 -0.000091
2 F 3.189117 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 178.8 date: Sun Oct 17 16:32:04 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675488689133
One electron energy = -432.581519208890
Coulomb energy = 188.851934485520
Exchange-Corr. energy = -21.706013045437
Nuclear repulsion energy = 46.760109079675
Numeric. integr. density = 26.000007315532
Total iterative time = 7.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.633852D+00
MO Center= -1.4D-01, 1.1D-11, 8.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493640 1 Pt px 7 0.456141 1 Pt px
13 0.106808 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578207D+00
MO Center= -1.4D-01, -8.5D-13, 3.2D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492863 1 Pt py 8 0.455602 1 Pt py
14 0.108886 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.566115D+00
MO Center= -1.4D-01, 4.1D-12, 4.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492052 1 Pt pz 9 0.454818 1 Pt pz
15 0.109055 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.478753D+00
MO Center= 1.6D+00, 2.5D-10, 2.0D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606350 2 F s 56 0.414101 2 F s
48 -0.197539 2 F s 47 -0.128760 2 F s
3 -0.091199 1 Pt s 10 -0.062359 1 Pt px
25 0.058687 1 Pt dxx 4 0.055617 1 Pt s
5 -0.054739 1 Pt s 19 0.052257 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.097350D-01
MO Center= 1.1D+00, 1.3D-10, 1.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.381547 1 Pt dxx 53 -0.364595 2 F px
57 -0.278332 2 F px 25 0.259811 1 Pt dxx
49 -0.246598 2 F px 24 -0.220465 1 Pt dzz
22 -0.190489 1 Pt dyy 3 -0.175048 1 Pt s
52 -0.132799 2 F s 56 -0.115839 2 F s
Vector 8 Occ=1.000000D+00 E=-7.690896D-01
MO Center= 1.0D+00, -5.6D-10, 4.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.695481 1 Pt dxy 54 0.365490 2 F py
26 0.353838 1 Pt dxy 58 0.304914 2 F py
50 0.250578 2 F py 32 0.070713 1 Pt dxy
71 -0.037931 2 F dxy 14 0.032238 1 Pt py
11 -0.029447 1 Pt py 21 -0.027787 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.443752D-01
MO Center= 1.0D+00, 1.4D-12, -5.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.682014 1 Pt dxz 27 0.360062 1 Pt dxz
55 0.361353 2 F pz 59 0.308187 2 F pz
51 0.248491 2 F pz 33 0.077396 1 Pt dxz
72 -0.038617 2 F dxz 15 0.037097 1 Pt pz
12 -0.032480 1 Pt pz 20 0.027249 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.503345D-01
MO Center= -1.3D-01, -2.4D-09, -9.3D-11, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636514 1 Pt dzz 22 -0.561027 1 Pt dyy
30 0.342845 1 Pt dzz 28 -0.268260 1 Pt dyy
23 0.095819 1 Pt dyz 19 -0.088423 1 Pt dxx
36 0.083343 1 Pt dzz 34 -0.060361 1 Pt dyy
3 -0.056892 1 Pt s 29 0.048897 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.483553D-01
MO Center= 4.5D-01, 2.4D-09, -3.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.042051 1 Pt dxy 26 0.492259 1 Pt dxy
54 -0.300588 2 F py 58 -0.263206 2 F py
50 -0.206674 2 F py 32 0.110632 1 Pt dxy
14 -0.064010 1 Pt py 11 0.052127 1 Pt py
38 -0.045533 1 Pt fxxy 21 -0.041634 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.470101D-01
MO Center= -1.4D-01, 5.0D-11, 3.2D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212498 1 Pt dyz 29 0.620317 1 Pt dyz
35 0.147580 1 Pt dyz 22 0.048510 1 Pt dyy
24 -0.048507 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.203727D-01
MO Center= 4.4D-01, 7.3D-11, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.030549 1 Pt dxz 27 0.503830 1 Pt dxz
55 -0.296493 2 F pz 59 -0.267146 2 F pz
51 -0.204649 2 F pz 33 0.124227 1 Pt dxz
15 -0.067768 1 Pt pz 12 0.054154 1 Pt pz
39 -0.042422 1 Pt fxxz 63 -0.042079 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.134788D-01
MO Center= 2.1D-01, 2.5D-11, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569298 1 Pt dxx 22 -0.357340 1 Pt dyy
3 0.351516 1 Pt s 28 -0.269860 1 Pt dyy
53 0.213467 2 F px 57 0.201496 2 F px
2 -0.187883 1 Pt s 25 0.172622 1 Pt dxx
30 -0.169219 1 Pt dzz 24 -0.161240 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.151757D-01
MO Center= -5.6D-01, -9.9D-10, -1.1D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.673638 1 Pt s 3 -0.496034 1 Pt s
60 -0.313186 2 F s 2 0.288454 1 Pt s
31 0.245890 1 Pt dxx 6 0.224869 1 Pt s
19 0.209250 1 Pt dxx 25 0.199272 1 Pt dxx
57 0.194866 2 F px 53 0.180862 2 F px
Vector 16 Occ=0.000000D+00 E=-2.175117D-01
MO Center= -2.6D-01, -8.9D-11, -2.0D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908685 1 Pt pz 15 0.480065 1 Pt pz
12 -0.338502 1 Pt pz 9 -0.111479 1 Pt pz
21 0.107554 1 Pt dxz 39 -0.094193 1 Pt fxxz
55 -0.087387 2 F pz 33 -0.077391 1 Pt dxz
44 -0.072076 1 Pt fyyz 46 -0.069289 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.170510D-01
MO Center= -2.7D-01, -1.7D-09, -8.5D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904484 1 Pt py 14 0.478991 1 Pt py
11 -0.338396 1 Pt py 8 -0.111673 1 Pt py
20 0.105099 1 Pt dxy 32 -0.087947 1 Pt dxy
38 -0.086759 1 Pt fxxy 54 -0.085303 2 F py
43 -0.070808 1 Pt fyyy 45 -0.068707 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.508757D-01
MO Center= 6.4D-02, 3.0D-09, 3.0D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.207327 1 Pt px 6 0.614900 1 Pt s
60 -0.426304 2 F s 13 0.234801 1 Pt px
19 0.212952 1 Pt dxx 56 -0.197335 2 F s
5 0.193733 1 Pt s 10 -0.182543 1 Pt px
52 -0.173846 2 F s 57 0.117275 2 F px
Vector 19 Occ=0.000000D+00 E=-9.135486D-02
MO Center= -7.6D-01, 2.0D-10, 2.4D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.225941 1 Pt s 4 -2.013198 1 Pt s
31 -1.574587 1 Pt dxx 5 1.501365 1 Pt s
34 -1.389611 1 Pt dyy 36 -1.385412 1 Pt dzz
25 -1.068024 1 Pt dxx 28 -1.046834 1 Pt dyy
30 -1.048459 1 Pt dzz 3 0.687505 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.052681D-02
MO Center= 1.4D+00, 1.7D-09, 4.0D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.986241 1 Pt s 61 1.336434 2 F px
60 -1.280297 2 F s 31 1.125700 1 Pt dxx
16 1.009281 1 Pt px 4 -0.547246 1 Pt s
25 -0.525512 1 Pt dxx 36 -0.512574 1 Pt dzz
34 -0.368644 1 Pt dyy 56 -0.368266 2 F s
Vector 21 Occ=0.000000D+00 E= 4.330922D-02
MO Center= 5.6D-01, -1.8D-09, 1.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.335002 1 Pt dxy 62 0.708922 2 F py
26 -0.395903 1 Pt dxy 58 -0.365480 2 F py
20 -0.358988 1 Pt dxy 17 -0.219268 1 Pt py
54 -0.103787 2 F py 50 -0.097179 2 F py
33 -0.053338 1 Pt dxz 63 -0.028324 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.600431D-02
MO Center= -1.3D-01, -3.3D-10, 7.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.007295 1 Pt dyy 36 -0.988076 1 Pt dzz
30 0.292547 1 Pt dzz 28 -0.283664 1 Pt dyy
22 -0.246076 1 Pt dyy 24 0.229243 1 Pt dzz
35 -0.159519 1 Pt dyz 60 0.127666 2 F s
5 -0.126973 1 Pt s 61 -0.121488 2 F px
Vector 23 Occ=0.000000D+00 E= 4.624833D-02
MO Center= -1.4D-01, 7.4D-09, -1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001228 1 Pt dyz 29 -0.579464 1 Pt dyz
23 -0.477093 1 Pt dyz 34 0.079993 1 Pt dyy
36 -0.079995 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.654900D-02
MO Center= 5.7D-01, -7.7D-09, -8.3D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.338838 1 Pt dxz 63 0.712820 2 F pz
27 -0.412176 1 Pt dxz 59 -0.374709 2 F pz
21 -0.359990 1 Pt dxz 18 -0.219624 1 Pt pz
55 -0.103067 2 F pz 51 -0.097704 2 F pz
32 0.053491 1 Pt dxy 62 0.028480 2 F py
Vector 25 Occ=0.000000D+00 E= 9.521715D-02
MO Center= 1.4D-01, 1.9D-09, 1.7D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.321609 2 F s 16 -2.431842 1 Pt px
56 -2.172220 2 F s 61 -1.567677 2 F px
31 -1.210110 1 Pt dxx 4 -0.871469 1 Pt s
6 -0.865806 1 Pt s 34 -0.573254 1 Pt dyy
36 -0.552408 1 Pt dzz 30 -0.372604 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373984D-01
MO Center= 8.6D-01, -7.8D-10, -8.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.457843 1 Pt s 31 -2.217132 1 Pt dxx
60 2.179891 2 F s 16 -1.557561 1 Pt px
4 -1.082872 1 Pt s 61 0.771143 2 F px
28 -0.633118 1 Pt dyy 30 -0.625401 1 Pt dzz
6 -0.455528 1 Pt s 57 -0.355413 2 F px
Vector 27 Occ=0.000000D+00 E= 1.511134D-01
MO Center= 9.9D-01, -2.2D-11, -4.7D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.463068 1 Pt dxy 62 -1.857443 2 F py
17 1.048565 1 Pt py 26 -0.426039 1 Pt dxy
20 -0.283678 1 Pt dxy 58 0.264264 2 F py
14 -0.216391 1 Pt py 11 0.101837 1 Pt py
33 -0.098414 1 Pt dxz 63 0.074215 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.533748D-01
MO Center= 9.9D-01, -1.1D-11, 2.9D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.471856 1 Pt dxz 63 -1.861734 2 F pz
18 1.044485 1 Pt pz 27 -0.441753 1 Pt dxz
21 -0.285543 1 Pt dxz 59 0.271479 2 F pz
15 -0.214906 1 Pt pz 12 0.101472 1 Pt pz
32 0.098765 1 Pt dxy 62 -0.074387 2 F py
Vector 29 Occ=0.000000D+00 E= 1.973394D-01
MO Center= -2.7D-01, 1.2D-10, 1.5D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.002643 1 Pt s 4 -7.751556 1 Pt s
6 6.743067 1 Pt s 34 -4.302360 1 Pt dyy
36 -4.295085 1 Pt dzz 31 -4.030235 1 Pt dxx
25 -3.580612 1 Pt dxx 28 -3.582501 1 Pt dyy
30 -3.585249 1 Pt dzz 3 0.847080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.354153D-01
MO Center= -9.7D-02, 6.6D-12, -7.9D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.669243 1 Pt pz 12 -1.133129 1 Pt pz
18 -0.696853 1 Pt pz 44 -0.557555 1 Pt fyyz
39 -0.549552 1 Pt fxxz 46 -0.550724 1 Pt fzzz
33 0.332115 1 Pt dxz 63 -0.219689 2 F pz
9 -0.187014 1 Pt pz 14 0.106640 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.358423D-01
MO Center= -9.3D-02, -2.5D-10, 2.5D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.662415 1 Pt py 11 -1.130712 1 Pt py
17 -0.693219 1 Pt py 43 -0.554367 1 Pt fyyy
45 -0.549616 1 Pt fyzz 38 -0.528910 1 Pt fxxy
32 0.338193 1 Pt dxy 62 -0.226170 2 F py
8 -0.187044 1 Pt py 15 -0.106367 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.410465D-01
MO Center= 1.4D-02, 1.6D-10, 1.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.710864 2 F s 13 -3.668908 1 Pt px
31 -2.239574 1 Pt dxx 61 -1.768050 2 F px
16 -1.608195 1 Pt px 10 1.404713 1 Pt px
4 -1.036538 1 Pt s 56 -0.813093 2 F s
37 0.747355 1 Pt fxxx 30 -0.599819 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550429D+00
MO Center= -1.3D-01, -3.6D-12, -6.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491267 1 Pt px 7 0.455687 1 Pt px
13 0.112807 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529186D+00
MO Center= -1.4D-01, 5.3D-12, 1.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494779 1 Pt pz 9 0.457511 1 Pt pz
15 0.110717 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528570D+00
MO Center= -1.4D-01, 1.7D-11, 1.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493841 1 Pt py 8 0.457367 1 Pt py
14 0.112565 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.445180D+00
MO Center= 1.6D+00, 2.4D-10, 2.4D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596482 2 F s 56 0.421368 2 F s
48 -0.195694 2 F s 47 -0.127661 2 F s
3 -0.091769 1 Pt s 10 -0.066831 1 Pt px
25 0.061147 1 Pt dxx 5 -0.059056 1 Pt s
4 0.055767 1 Pt s 19 0.051350 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.650278D-01
MO Center= 1.3D+00, -5.3D-12, -8.7D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.380932 2 F px 57 0.307753 2 F px
19 -0.304061 1 Pt dxx 49 0.257575 2 F px
25 -0.247551 1 Pt dxx 3 0.208466 1 Pt s
22 0.207932 1 Pt dyy 52 0.136490 2 F s
24 0.132768 1 Pt dzz 4 -0.120028 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.291054D-01
MO Center= 1.1D+00, -6.2D-12, -6.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.636143 1 Pt dxz 55 0.370124 2 F pz
27 0.338168 1 Pt dxz 59 0.322889 2 F pz
51 0.255088 2 F pz 33 0.076517 1 Pt dxz
72 -0.040273 2 F dxz 15 0.035214 1 Pt pz
12 -0.033025 1 Pt pz 39 0.029316 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.906195D-01
MO Center= 1.2D+00, -6.2D-10, -6.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.529316 1 Pt dxy 54 0.383436 2 F py
58 0.349237 2 F py 26 0.302245 1 Pt dxy
50 0.263143 2 F py 32 0.077228 1 Pt dxy
14 0.061985 1 Pt py 11 -0.049709 1 Pt py
71 -0.046699 2 F dxy 38 0.041313 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.096082D-01
MO Center= -1.4D-01, -2.1D-10, 1.5D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214743 1 Pt dyz 29 0.608408 1 Pt dyz
35 0.164402 1 Pt dyz 22 0.048639 1 Pt dyy
24 -0.048634 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.076654D-01
MO Center= -1.0D-01, 1.9D-10, -7.9D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650911 1 Pt dyy 24 -0.515679 1 Pt dzz
28 0.352898 1 Pt dyy 30 -0.232262 1 Pt dzz
19 -0.145994 1 Pt dxx 34 0.100887 1 Pt dyy
3 -0.099486 1 Pt s 23 -0.093420 1 Pt dyz
53 -0.068661 2 F px 57 -0.067538 2 F px
Vector 12 Occ=1.000000D+00 E=-5.994406D-01
MO Center= 3.7D-01, 2.2D-10, 5.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.054255 1 Pt dxz 27 0.518211 1 Pt dxz
55 -0.280277 2 F pz 59 -0.255705 2 F pz
51 -0.193462 2 F pz 33 0.138411 1 Pt dxz
15 -0.064676 1 Pt pz 12 0.051838 1 Pt pz
63 -0.046750 2 F pz 20 0.042122 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.737404D-01
MO Center= 2.3D-01, 1.9D-10, -1.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076075 1 Pt dxy 26 0.556137 1 Pt dxy
54 -0.244704 2 F py 58 -0.234098 2 F py
32 0.190754 1 Pt dxy 50 -0.168277 2 F py
62 -0.060505 2 F py 14 -0.058669 1 Pt py
11 0.050147 1 Pt py 21 -0.042994 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.627944D-01
MO Center= 3.9D-03, -1.5D-10, -3.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.522689 1 Pt dxx 24 -0.404340 1 Pt dzz
3 0.366564 1 Pt s 30 -0.277544 1 Pt dzz
5 -0.270118 1 Pt s 2 -0.212668 1 Pt s
25 0.195333 1 Pt dxx 57 0.132315 2 F px
53 0.127158 2 F px 28 -0.116711 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.812969D-01
MO Center= -5.8D-01, -8.3D-10, -6.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.669427 1 Pt s 3 -0.404832 1 Pt s
60 -0.336286 2 F s 19 0.292150 1 Pt dxx
31 0.277932 1 Pt dxx 6 0.261316 1 Pt s
2 0.243749 1 Pt s 57 0.216357 2 F px
25 0.212735 1 Pt dxx 53 0.195175 2 F px
Vector 16 Occ=0.000000D+00 E=-2.004382D-01
MO Center= -2.5D-01, -2.0D-09, 1.3D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.931790 1 Pt py 14 0.411909 1 Pt py
11 -0.306557 1 Pt py 20 0.117873 1 Pt dxy
8 -0.104432 1 Pt py 54 -0.096764 2 F py
58 -0.081130 2 F py 38 -0.078691 1 Pt fxxy
62 -0.073633 2 F py 50 -0.063779 2 F py
Vector 17 Occ=0.000000D+00 E=-1.987697D-01
MO Center= -2.7D-01, -1.1D-10, -2.1D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926281 1 Pt pz 15 0.401539 1 Pt pz
12 -0.302642 1 Pt pz 21 0.114301 1 Pt dxz
9 -0.103965 1 Pt pz 33 -0.103184 1 Pt dxz
55 -0.088140 2 F pz 59 -0.068344 2 F pz
46 -0.061495 1 Pt fzzz 39 -0.060184 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.391758D-01
MO Center= 2.1D-01, 3.9D-09, 3.4D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.281982 1 Pt px 6 0.752874 1 Pt s
60 -0.550695 2 F s 5 0.275290 1 Pt s
19 0.226341 1 Pt dxx 13 0.206340 1 Pt px
56 -0.194369 2 F s 52 -0.180510 2 F s
4 -0.163630 1 Pt s 10 -0.161137 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.288665D-02
MO Center= -8.2D-01, -9.9D-11, -1.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.343497 1 Pt s 4 -2.133776 1 Pt s
5 1.693409 1 Pt s 31 -1.669220 1 Pt dxx
34 -1.478813 1 Pt dyy 36 -1.484571 1 Pt dzz
25 -1.134423 1 Pt dxx 28 -1.111212 1 Pt dyy
30 -1.110076 1 Pt dzz 3 0.705765 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.148654D-02
MO Center= 1.5D+00, 1.0D-09, 2.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.020939 1 Pt s 61 1.336674 2 F px
60 -1.076691 2 F s 31 1.045747 1 Pt dxx
16 0.849068 1 Pt px 4 -0.561817 1 Pt s
34 -0.554823 1 Pt dyy 25 -0.550254 1 Pt dxx
56 -0.397950 2 F s 57 -0.307890 2 F px
Vector 21 Occ=0.000000D+00 E= 5.167461D-02
MO Center= 6.4D-01, 2.3D-10, -2.9D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.275721 1 Pt dxz 63 0.761938 2 F pz
27 -0.410853 1 Pt dxz 59 -0.384618 2 F pz
21 -0.350226 1 Pt dxz 18 -0.233123 1 Pt pz
55 -0.105644 2 F pz 51 -0.099920 2 F pz
32 0.050971 1 Pt dxy 15 -0.045154 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.587671D-02
MO Center= 6.8D-01, -1.9D-09, 2.2D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.227248 1 Pt dxy 62 0.802815 2 F py
26 -0.425045 1 Pt dxy 58 -0.397586 2 F py
20 -0.356359 1 Pt dxy 17 -0.257471 1 Pt py
54 -0.107372 2 F py 50 -0.101242 2 F py
14 -0.053560 1 Pt py 33 -0.049034 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.755687D-02
MO Center= -1.4D-01, -3.1D-10, -1.8D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006454 1 Pt dyz 29 -0.596413 1 Pt dyz
23 -0.476419 1 Pt dyz 34 0.080262 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.921233D-02
MO Center= -1.0D-01, -2.1D-10, -4.8D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.015864 1 Pt dzz 34 0.970248 1 Pt dyy
28 -0.306541 1 Pt dyy 30 0.288649 1 Pt dzz
24 0.256148 1 Pt dzz 5 0.246460 1 Pt s
22 -0.218477 1 Pt dyy 61 0.216374 2 F px
35 -0.158893 1 Pt dyz 60 -0.157652 2 F s
Vector 25 Occ=0.000000D+00 E= 1.045301D-01
MO Center= 2.1D-01, 1.4D-09, 1.4D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.479543 2 F s 16 -2.495171 1 Pt px
56 -2.187831 2 F s 61 -1.603062 2 F px
31 -1.208702 1 Pt dxx 6 -1.065231 1 Pt s
4 -0.708245 1 Pt s 36 -0.450636 1 Pt dzz
34 -0.437208 1 Pt dyy 28 -0.297577 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.458070D-01
MO Center= 7.4D-01, -6.1D-10, -5.4D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.524512 1 Pt s 31 -2.285813 1 Pt dxx
60 2.110291 2 F s 16 -1.533186 1 Pt px
4 -1.132574 1 Pt s 61 0.749013 2 F px
30 -0.670369 1 Pt dzz 28 -0.654912 1 Pt dyy
6 -0.371254 1 Pt s 57 -0.337391 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579829D-01
MO Center= 9.4D-01, -1.3D-11, 1.6D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.513474 1 Pt dxz 63 -1.848798 2 F pz
18 1.035590 1 Pt pz 27 -0.461996 1 Pt dxz
21 -0.294317 1 Pt dxz 59 0.266325 2 F pz
15 -0.178393 1 Pt pz 32 0.100430 1 Pt dxy
12 0.084781 1 Pt pz 62 -0.073872 2 F py
Vector 28 Occ=0.000000D+00 E= 1.623048D-01
MO Center= 8.9D-01, 8.1D-11, 2.2D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.548504 1 Pt dxy 62 -1.836720 2 F py
17 1.017939 1 Pt py 26 -0.495806 1 Pt dxy
20 -0.313923 1 Pt dxy 58 0.267771 2 F py
14 -0.171809 1 Pt py 33 -0.101830 1 Pt dxz
11 0.082358 1 Pt py 63 0.073389 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.092985D-01
MO Center= -2.9D-01, 1.1D-10, 7.2D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.372398 1 Pt s 4 -7.961643 1 Pt s
6 6.688265 1 Pt s 34 -4.340559 1 Pt dyy
36 -4.353747 1 Pt dzz 31 -4.047611 1 Pt dxx
25 -3.677452 1 Pt dxx 28 -3.667527 1 Pt dyy
30 -3.662108 1 Pt dzz 3 0.884816 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.585790D-01
MO Center= -1.2D-01, 4.6D-11, -1.4D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698621 1 Pt py 11 -1.143826 1 Pt py
17 -0.696540 1 Pt py 45 -0.573958 1 Pt fyzz
43 -0.565243 1 Pt fyyy 38 -0.549056 1 Pt fxxy
32 0.303941 1 Pt dxy 8 -0.186937 1 Pt py
62 -0.177096 2 F py 15 -0.107823 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.621103D-01
MO Center= -1.1D-01, 4.9D-12, -3.2D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697901 1 Pt pz 12 -1.143922 1 Pt pz
18 -0.682987 1 Pt pz 46 -0.579302 1 Pt fzzz
44 -0.564371 1 Pt fyyz 39 -0.514590 1 Pt fxxz
33 0.320420 1 Pt dxz 63 -0.195585 2 F pz
9 -0.187077 1 Pt pz 14 0.107794 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.614727D-01
MO Center= -6.5D-03, 2.0D-10, 2.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.632844 2 F s 13 -3.715893 1 Pt px
31 -2.262576 1 Pt dxx 61 -1.728062 2 F px
16 -1.576064 1 Pt px 10 1.423654 1 Pt px
4 -1.149281 1 Pt s 56 -0.788735 2 F s
37 0.758631 1 Pt fxxx 28 -0.665086 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.000000 -0.003032 0.000000 0.000000
2 F 3.199117 0.000000 0.000000 0.003032 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 190.2 date: Sun Oct 17 16:32:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675488778026
One electron energy = -433.097860414542
Coulomb energy = 189.099916903993
Exchange-Corr. energy = -21.709160949558
Nuclear repulsion energy = 47.031615682080
Numeric. integr. density = 26.000005081226
Total iterative time = 7.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634365D+00
MO Center= -1.4D-01, 1.3D-11, 1.1D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493485 1 Pt px 7 0.456047 1 Pt px
13 0.106895 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578212D+00
MO Center= -1.4D-01, -8.3D-14, 4.0D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492826 1 Pt py 8 0.455598 1 Pt py
14 0.108969 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565786D+00
MO Center= -1.4D-01, 5.0D-12, 6.3D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492007 1 Pt pz 9 0.454810 1 Pt pz
15 0.109157 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.481699D+00
MO Center= 1.6D+00, 3.0D-10, 2.4D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606087 2 F s 56 0.412940 2 F s
48 -0.197407 2 F s 47 -0.128679 2 F s
3 -0.093718 1 Pt s 10 -0.063817 1 Pt px
25 0.059270 1 Pt dxx 4 0.056668 1 Pt s
5 -0.054880 1 Pt s 19 0.053622 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.124781D-01
MO Center= 1.1D+00, 1.6D-10, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.379554 1 Pt dxx 53 -0.365973 2 F px
57 -0.278181 2 F px 25 0.258131 1 Pt dxx
49 -0.247382 2 F px 24 -0.219234 1 Pt dzz
22 -0.190504 1 Pt dyy 3 -0.176459 1 Pt s
52 -0.133804 2 F s 56 -0.118942 2 F s
Vector 8 Occ=1.000000D+00 E=-7.720110D-01
MO Center= 1.0D+00, -7.1D-10, 5.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.690291 1 Pt dxy 54 0.366815 2 F py
26 0.351233 1 Pt dxy 58 0.305725 2 F py
50 0.251377 2 F py 32 0.069386 1 Pt dxy
71 -0.038599 2 F dxy 14 0.032532 1 Pt py
11 -0.030219 1 Pt py 21 -0.027580 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.472854D-01
MO Center= 1.0D+00, -2.4D-12, -6.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.676343 1 Pt dxz 55 0.362830 2 F pz
27 0.357174 1 Pt dxz 59 0.309146 2 F pz
51 0.249394 2 F pz 33 0.075898 1 Pt dxz
72 -0.039293 2 F dxz 15 0.037435 1 Pt pz
12 -0.033287 1 Pt pz 20 0.027023 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.500591D-01
MO Center= -1.3D-01, -2.1D-09, -1.0D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.635480 1 Pt dzz 22 -0.563157 1 Pt dyy
30 0.341925 1 Pt dzz 28 -0.269949 1 Pt dyy
23 0.095911 1 Pt dyz 19 -0.085004 1 Pt dxx
36 0.083117 1 Pt dzz 34 -0.060940 1 Pt dyy
3 -0.054987 1 Pt s 29 0.048961 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.478453D-01
MO Center= 4.4D-01, 2.2D-09, -4.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.045872 1 Pt dxy 26 0.494302 1 Pt dxy
54 -0.299225 2 F py 58 -0.262441 2 F py
50 -0.205685 2 F py 32 0.111705 1 Pt dxy
14 -0.064254 1 Pt py 11 0.052687 1 Pt py
38 -0.046111 1 Pt fxxy 21 -0.041787 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.468333D-01
MO Center= -1.4D-01, 9.2D-11, 4.3D-09, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212322 1 Pt dyz 29 0.620418 1 Pt dyz
35 0.147732 1 Pt dyz 22 0.048505 1 Pt dyy
24 -0.048503 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.197608D-01
MO Center= 4.3D-01, 7.5D-11, 2.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.034595 1 Pt dxz 27 0.506135 1 Pt dxz
55 -0.294966 2 F pz 59 -0.266230 2 F pz
51 -0.203541 2 F pz 33 0.125497 1 Pt dxz
15 -0.067970 1 Pt pz 12 0.054691 1 Pt pz
39 -0.042932 1 Pt fxxz 63 -0.042313 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.126217D-01
MO Center= 2.1D-01, 4.1D-11, 2.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.568777 1 Pt dxx 3 0.357361 1 Pt s
22 -0.352762 1 Pt dyy 28 -0.269089 1 Pt dyy
53 0.211503 2 F px 57 0.199999 2 F px
2 -0.191016 1 Pt s 30 -0.172431 1 Pt dzz
25 0.171238 1 Pt dxx 24 -0.164568 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.139693D-01
MO Center= -5.7D-01, -1.2D-09, -1.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.677948 1 Pt s 3 -0.490750 1 Pt s
60 -0.319829 2 F s 2 0.285933 1 Pt s
31 0.248667 1 Pt dxx 6 0.226309 1 Pt s
19 0.213956 1 Pt dxx 25 0.200609 1 Pt dxx
57 0.195940 2 F px 53 0.181359 2 F px
Vector 16 Occ=0.000000D+00 E=-2.172903D-01
MO Center= -2.6D-01, -1.0D-10, -2.3D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.909150 1 Pt pz 15 0.479646 1 Pt pz
12 -0.338162 1 Pt pz 9 -0.111347 1 Pt pz
21 0.108985 1 Pt dxz 39 -0.094670 1 Pt fxxz
55 -0.088088 2 F pz 33 -0.077329 1 Pt dxz
44 -0.071868 1 Pt fyyz 59 -0.069826 2 F pz
Vector 17 Occ=0.000000D+00 E=-2.169018D-01
MO Center= -2.7D-01, -2.1D-09, 7.5D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904794 1 Pt py 14 0.478844 1 Pt py
11 -0.338191 1 Pt py 8 -0.111573 1 Pt py
20 0.106483 1 Pt dxy 32 -0.088064 1 Pt dxy
38 -0.087312 1 Pt fxxy 54 -0.086003 2 F py
43 -0.070659 1 Pt fyyy 45 -0.068608 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.500812D-01
MO Center= 8.6D-02, 3.7D-09, 3.7D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.213201 1 Pt px 6 0.641508 1 Pt s
60 -0.437218 2 F s 13 0.233412 1 Pt px
19 0.215166 1 Pt dxx 5 0.201841 1 Pt s
56 -0.198267 2 F s 10 -0.180017 1 Pt px
52 -0.175420 2 F s 4 -0.124108 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.121834D-02
MO Center= -7.8D-01, 1.5D-10, 2.0D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.221297 1 Pt s 4 -2.013185 1 Pt s
31 -1.579863 1 Pt dxx 5 1.493847 1 Pt s
34 -1.390855 1 Pt dyy 36 -1.386926 1 Pt dzz
25 -1.069020 1 Pt dxx 28 -1.046681 1 Pt dyy
30 -1.048232 1 Pt dzz 3 0.687670 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.078542D-02
MO Center= 1.4D+00, 2.1D-09, 6.8D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.048041 1 Pt s 61 1.333144 2 F px
60 -1.266815 2 F s 31 1.101258 1 Pt dxx
16 0.990320 1 Pt px 4 -0.577533 1 Pt s
25 -0.541824 1 Pt dxx 36 -0.525097 1 Pt dzz
34 -0.380721 1 Pt dyy 56 -0.370351 2 F s
Vector 21 Occ=0.000000D+00 E= 4.315118D-02
MO Center= 5.6D-01, -2.3D-09, 1.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.331170 1 Pt dxy 62 0.712448 2 F py
26 -0.394111 1 Pt dxy 58 -0.365982 2 F py
20 -0.357477 1 Pt dxy 17 -0.221647 1 Pt py
54 -0.103427 2 F py 50 -0.096932 2 F py
33 -0.053185 1 Pt dxz 63 -0.028465 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.605771D-02
MO Center= -1.3D-01, -1.2D-10, 1.3D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.009258 1 Pt dyy 36 -0.986070 1 Pt dzz
30 0.294396 1 Pt dzz 28 -0.281934 1 Pt dyy
22 -0.246395 1 Pt dyy 24 0.229074 1 Pt dzz
35 -0.159500 1 Pt dyz 5 -0.134029 1 Pt s
60 0.125347 2 F s 61 -0.120886 2 F px
Vector 23 Occ=0.000000D+00 E= 4.629572D-02
MO Center= -1.4D-01, 2.7D-08, -2.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001198 1 Pt dyz 29 -0.579559 1 Pt dyz
23 -0.477243 1 Pt dyz 34 0.079984 1 Pt dyy
36 -0.079986 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.638758D-02
MO Center= 5.7D-01, -2.8D-08, -1.3D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.334470 1 Pt dxz 63 0.716741 2 F pz
27 -0.410253 1 Pt dxz 59 -0.375197 2 F pz
21 -0.358410 1 Pt dxz 18 -0.222270 1 Pt pz
55 -0.102690 2 F pz 51 -0.097444 2 F pz
32 0.053317 1 Pt dxy 62 0.028637 2 F py
Vector 25 Occ=0.000000D+00 E= 9.532410D-02
MO Center= 1.4D-01, 2.2D-09, 2.0D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.343141 2 F s 16 -2.427186 1 Pt px
56 -2.178624 2 F s 61 -1.572958 2 F px
31 -1.184506 1 Pt dxx 6 -0.892303 1 Pt s
4 -0.832700 1 Pt s 34 -0.558867 1 Pt dyy
36 -0.538757 1 Pt dzz 30 -0.354379 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.372699D-01
MO Center= 8.5D-01, -8.7D-10, -9.3D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.434111 1 Pt s 31 -2.222583 1 Pt dxx
60 2.217622 2 F s 16 -1.578443 1 Pt px
4 -1.072490 1 Pt s 61 0.771874 2 F px
28 -0.627534 1 Pt dyy 30 -0.619950 1 Pt dzz
6 -0.479367 1 Pt s 57 -0.350779 2 F px
Vector 27 Occ=0.000000D+00 E= 1.509388D-01
MO Center= 9.7D-01, -1.4D-10, -4.6D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.474509 1 Pt dxy 62 -1.866579 2 F py
17 1.064685 1 Pt py 26 -0.426699 1 Pt dxy
20 -0.283822 1 Pt dxy 58 0.262300 2 F py
14 -0.232062 1 Pt py 11 0.109487 1 Pt py
33 -0.098871 1 Pt dxz 63 0.074581 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532165D-01
MO Center= 9.7D-01, -2.0D-11, 1.4D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.483656 1 Pt dxz 63 -1.870764 2 F pz
18 1.060671 1 Pt pz 27 -0.442623 1 Pt dxz
21 -0.285738 1 Pt dxz 59 0.269454 2 F pz
15 -0.231034 1 Pt pz 12 0.109310 1 Pt pz
32 0.099237 1 Pt dxy 62 -0.074748 2 F py
Vector 29 Occ=0.000000D+00 E= 1.975867D-01
MO Center= -2.8D-01, 1.9D-10, 2.3D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.004705 1 Pt s 4 -7.758576 1 Pt s
6 6.734820 1 Pt s 34 -4.303677 1 Pt dyy
36 -4.296701 1 Pt dzz 31 -4.045319 1 Pt dxx
25 -3.579073 1 Pt dxx 28 -3.586162 1 Pt dyy
30 -3.588830 1 Pt dzz 3 0.847506 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.357099D-01
MO Center= -9.2D-02, 5.7D-12, -1.4D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668502 1 Pt pz 12 -1.132681 1 Pt pz
18 -0.685430 1 Pt pz 44 -0.556947 1 Pt fyyz
39 -0.550707 1 Pt fxxz 46 -0.550274 1 Pt fzzz
33 0.358547 1 Pt dxz 63 -0.237674 2 F pz
9 -0.186897 1 Pt pz 14 0.106621 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.360287D-01
MO Center= -8.9D-02, -3.2D-10, 3.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661468 1 Pt py 11 -1.130195 1 Pt py
17 -0.681982 1 Pt py 43 -0.553704 1 Pt fyyy
45 -0.549078 1 Pt fyzz 38 -0.530098 1 Pt fxxy
32 0.364264 1 Pt dxy 62 -0.243887 2 F py
8 -0.186932 1 Pt py 15 -0.106340 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.447769D-01
MO Center= 1.2D-02, 2.3D-10, 2.3D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.722123 2 F s 13 -3.694897 1 Pt px
31 -2.217783 1 Pt dxx 61 -1.760653 2 F px
16 -1.604511 1 Pt px 10 1.412513 1 Pt px
4 -0.991414 1 Pt s 56 -0.794729 2 F s
37 0.755313 1 Pt fxxx 30 -0.580638 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.551220D+00
MO Center= -1.3D-01, -4.2D-12, -7.5D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491136 1 Pt px 7 0.455547 1 Pt px
13 0.112636 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529107D+00
MO Center= -1.4D-01, 6.3D-12, 2.4D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494782 1 Pt pz 9 0.457519 1 Pt pz
15 0.110732 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528576D+00
MO Center= -1.4D-01, 2.1D-11, 2.4D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493854 1 Pt py 8 0.457378 1 Pt py
14 0.112551 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.448380D+00
MO Center= 1.6D+00, 2.8D-10, 2.8D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596275 2 F s 56 0.420146 2 F s
48 -0.195569 2 F s 47 -0.127584 2 F s
3 -0.094305 1 Pt s 10 -0.068333 1 Pt px
25 0.061677 1 Pt dxx 5 -0.059171 1 Pt s
4 0.056833 1 Pt s 19 0.052683 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.682924D-01
MO Center= 1.3D+00, -5.7D-12, -8.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381820 2 F px 57 0.306901 2 F px
19 -0.303953 1 Pt dxx 49 0.257992 2 F px
25 -0.246410 1 Pt dxx 3 0.209500 1 Pt s
22 0.207272 1 Pt dyy 52 0.137287 2 F s
24 0.134182 1 Pt dzz 4 -0.121324 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.321020D-01
MO Center= 1.1D+00, -7.8D-12, -6.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.631534 1 Pt dxz 55 0.371279 2 F pz
27 0.335621 1 Pt dxz 59 0.323583 2 F pz
51 0.255762 2 F pz 33 0.074987 1 Pt dxz
72 -0.040970 2 F dxz 15 0.035336 1 Pt pz
12 -0.033730 1 Pt pz 39 0.030769 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.939303D-01
MO Center= 1.2D+00, -6.8D-10, 6.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528276 1 Pt dxy 54 0.383693 2 F py
58 0.349117 2 F py 26 0.301449 1 Pt dxy
50 0.263180 2 F py 32 0.075775 1 Pt dxy
14 0.061902 1 Pt py 11 -0.050293 1 Pt py
71 -0.047409 2 F dxy 38 0.042796 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.093409D-01
MO Center= -1.4D-01, -2.0D-10, 1.5D-10, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214856 1 Pt dyz 29 0.608235 1 Pt dyz
35 0.164468 1 Pt dyz 22 0.048639 1 Pt dyy
24 -0.048635 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.074460D-01
MO Center= -1.1D-01, 1.7D-10, -6.8D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650797 1 Pt dyy 24 -0.516839 1 Pt dzz
28 0.352690 1 Pt dyy 30 -0.232781 1 Pt dzz
19 -0.144729 1 Pt dxx 34 0.100845 1 Pt dyy
3 -0.099463 1 Pt s 23 -0.093496 1 Pt dyz
53 -0.067556 2 F px 57 -0.066535 2 F px
Vector 12 Occ=1.000000D+00 E=-5.988053D-01
MO Center= 3.6D-01, 2.2D-10, 6.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.057500 1 Pt dxz 27 0.519947 1 Pt dxz
55 -0.279105 2 F pz 59 -0.255039 2 F pz
51 -0.192597 2 F pz 33 0.139566 1 Pt dxz
15 -0.064822 1 Pt pz 12 0.052331 1 Pt pz
63 -0.047068 2 F pz 20 0.042251 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.730086D-01
MO Center= 2.2D-01, 2.5D-10, -1.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.077105 1 Pt dxy 26 0.556720 1 Pt dxy
54 -0.244734 2 F py 58 -0.234549 2 F py
32 0.191609 1 Pt dxy 50 -0.168255 2 F py
62 -0.061024 2 F py 14 -0.058903 1 Pt py
11 0.050723 1 Pt py 21 -0.043035 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.622368D-01
MO Center= 2.5D-03, -1.7D-10, -3.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.520625 1 Pt dxx 24 -0.401750 1 Pt dzz
3 0.370481 1 Pt s 30 -0.276974 1 Pt dzz
5 -0.272268 1 Pt s 2 -0.214948 1 Pt s
25 0.193276 1 Pt dxx 57 0.131989 2 F px
53 0.126489 2 F px 28 -0.117741 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.801230D-01
MO Center= -5.9D-01, -1.0D-09, -7.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.673902 1 Pt s 3 -0.399860 1 Pt s
60 -0.342893 2 F s 19 0.295300 1 Pt dxx
31 0.280536 1 Pt dxx 6 0.262723 1 Pt s
2 0.241204 1 Pt s 57 0.216950 2 F px
25 0.213596 1 Pt dxx 53 0.195097 2 F px
Vector 16 Occ=0.000000D+00 E=-1.999995D-01
MO Center= -2.5D-01, -2.5D-09, 1.5D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932442 1 Pt py 14 0.410893 1 Pt py
11 -0.305939 1 Pt py 20 0.119609 1 Pt dxy
8 -0.104244 1 Pt py 54 -0.097442 2 F py
58 -0.082048 2 F py 38 -0.078903 1 Pt fxxy
62 -0.073598 2 F py 50 -0.064208 2 F py
Vector 17 Occ=0.000000D+00 E=-1.983365D-01
MO Center= -2.7D-01, -1.4D-10, -2.6D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926841 1 Pt pz 15 0.400331 1 Pt pz
12 -0.301978 1 Pt pz 21 0.115801 1 Pt dxz
9 -0.103786 1 Pt pz 33 -0.103434 1 Pt dxz
55 -0.088799 2 F pz 59 -0.069146 2 F pz
46 -0.061144 1 Pt fzzz 39 -0.060381 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.383808D-01
MO Center= 2.3D-01, 4.7D-09, 4.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.286961 1 Pt px 6 0.781018 1 Pt s
60 -0.561748 2 F s 5 0.287250 1 Pt s
19 0.228450 1 Pt dxx 13 0.205044 1 Pt px
56 -0.194828 2 F s 52 -0.182056 2 F s
4 -0.174794 1 Pt s 10 -0.158671 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.263358D-02
MO Center= -8.4D-01, -1.8D-10, -2.3D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.338471 1 Pt s 4 -2.135110 1 Pt s
5 1.687586 1 Pt s 31 -1.676006 1 Pt dxx
34 -1.480801 1 Pt dyy 36 -1.486188 1 Pt dzz
25 -1.136043 1 Pt dxx 28 -1.111527 1 Pt dyy
30 -1.110423 1 Pt dzz 3 0.706036 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.177569D-02
MO Center= 1.5D+00, 9.6D-10, 1.9D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.080633 1 Pt s 61 1.333166 2 F px
60 -1.059797 2 F s 31 1.020113 1 Pt dxx
16 0.828407 1 Pt px 4 -0.591624 1 Pt s
25 -0.566006 1 Pt dxx 34 -0.568266 1 Pt dyy
56 -0.399977 2 F s 57 -0.311179 2 F px
Vector 21 Occ=0.000000D+00 E= 5.157161D-02
MO Center= 6.4D-01, 2.4D-10, -3.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.270389 1 Pt dxz 63 0.766516 2 F pz
27 -0.408746 1 Pt dxz 59 -0.384996 2 F pz
21 -0.348415 1 Pt dxz 18 -0.236170 1 Pt pz
55 -0.105285 2 F pz 51 -0.099657 2 F pz
32 0.050757 1 Pt dxy 15 -0.047839 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.572082D-02
MO Center= 6.8D-01, -2.0D-09, 2.6D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.221922 1 Pt dxy 62 0.807364 2 F py
26 -0.422708 1 Pt dxy 58 -0.397742 2 F py
20 -0.354432 1 Pt dxy 17 -0.260758 1 Pt py
54 -0.106932 2 F py 50 -0.100909 2 F py
14 -0.056191 1 Pt py 33 -0.048821 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.776052D-02
MO Center= -1.4D-01, -3.3D-10, -2.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006438 1 Pt dyz 29 -0.596427 1 Pt dyz
23 -0.476417 1 Pt dyz 34 0.080261 1 Pt dyy
36 -0.080258 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.940734D-02
MO Center= -1.0D-01, -2.7D-10, -6.2D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.018982 1 Pt dzz 34 0.966515 1 Pt dyy
28 -0.309799 1 Pt dyy 30 0.285194 1 Pt dzz
5 0.261876 1 Pt s 24 0.256690 1 Pt dzz
22 -0.217781 1 Pt dyy 61 0.217800 2 F px
35 -0.158843 1 Pt dyz 60 -0.153346 2 F s
Vector 25 Occ=0.000000D+00 E= 1.047087D-01
MO Center= 2.1D-01, 1.6D-09, 1.6D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.499005 2 F s 16 -2.489045 1 Pt px
56 -2.192876 2 F s 61 -1.607709 2 F px
31 -1.179694 1 Pt dxx 6 -1.093752 1 Pt s
4 -0.664393 1 Pt s 36 -0.434191 1 Pt dzz
34 -0.422122 1 Pt dyy 28 -0.276946 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457218D-01
MO Center= 7.3D-01, -8.8D-10, -8.9D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.489224 1 Pt s 31 -2.289022 1 Pt dxx
60 2.150663 2 F s 16 -1.555056 1 Pt px
4 -1.115563 1 Pt s 61 0.748599 2 F px
30 -0.661963 1 Pt dzz 28 -0.646375 1 Pt dyy
6 -0.400802 1 Pt s 57 -0.332164 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579062D-01
MO Center= 9.2D-01, 6.1D-12, 5.5D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.526271 1 Pt dxz 63 -1.858200 2 F pz
18 1.050292 1 Pt pz 27 -0.463016 1 Pt dxz
21 -0.294610 1 Pt dxz 59 0.264253 2 F pz
15 -0.189631 1 Pt pz 32 0.100940 1 Pt dxy
12 0.090530 1 Pt pz 62 -0.074247 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622608D-01
MO Center= 8.8D-01, 3.2D-10, 1.6D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.560928 1 Pt dxy 62 -1.846118 2 F py
17 1.033198 1 Pt py 26 -0.496710 1 Pt dxy
20 -0.314010 1 Pt dxy 58 0.265773 2 F py
14 -0.185175 1 Pt py 33 -0.102325 1 Pt dxz
11 0.089003 1 Pt py 63 0.073764 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.096738D-01
MO Center= -3.0D-01, 1.7D-10, 1.2D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.376381 1 Pt s 4 -7.969769 1 Pt s
6 6.678957 1 Pt s 34 -4.342074 1 Pt dyy
36 -4.354976 1 Pt dzz 31 -4.064412 1 Pt dxx
25 -3.675954 1 Pt dxx 28 -3.671867 1 Pt dyy
30 -3.666652 1 Pt dzz 3 0.885342 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.590675D-01
MO Center= -1.2D-01, 7.8D-11, -1.3D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698140 1 Pt py 11 -1.143570 1 Pt py
17 -0.686515 1 Pt py 45 -0.573643 1 Pt fyzz
43 -0.564798 1 Pt fyyy 38 -0.549718 1 Pt fxxy
32 0.327858 1 Pt dxy 62 -0.192561 2 F py
8 -0.186891 1 Pt py 15 -0.107805 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.626471D-01
MO Center= -1.1D-01, 9.7D-12, -7.6D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697625 1 Pt pz 12 -1.143758 1 Pt pz
18 -0.673518 1 Pt pz 46 -0.578930 1 Pt fzzz
44 -0.563973 1 Pt fyyz 39 -0.515420 1 Pt fxxz
33 0.342427 1 Pt dxz 63 -0.209771 2 F pz
9 -0.187045 1 Pt pz 14 0.107785 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.653593D-01
MO Center= -8.4D-03, 2.4D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.644535 2 F s 13 -3.741748 1 Pt px
31 -2.240332 1 Pt dxx 61 -1.720849 2 F px
16 -1.572804 1 Pt px 10 1.431443 1 Pt px
4 -1.102391 1 Pt s 56 -0.770988 2 F s
37 0.766108 1 Pt fxxx 28 -0.645116 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.000000 0.003086 -0.000000 -0.000000
2 F 3.179117 0.000000 0.000000 -0.003086 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 201.5 date: Sun Oct 17 16:32:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503906936
One electron energy = -432.838619933272
Coulomb energy = 188.975415922429
Exchange-Corr. energy = -21.707572815521
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250203
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, 1.1D-05, -1.4D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456095 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578203D+00
MO Center= -1.4D-01, -5.5D-06, -2.0D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492844 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565957D+00
MO Center= -1.4D-01, -7.0D-06, 1.9D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454814 1 Pt pz
15 0.109105 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480220D+00
MO Center= 1.6D+00, 5.0D-03, -1.1D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413526 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111003D-01
MO Center= 1.1D+00, 3.7D-03, 9.5D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380534 1 Pt dxx 53 -0.365285 2 F px
57 -0.278262 2 F px 25 0.258973 1 Pt dxx
49 -0.246991 2 F px 24 -0.219853 1 Pt dzz
22 -0.190479 1 Pt dyy 3 -0.175758 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705400D-01
MO Center= 1.0D+00, 3.4D-03, 1.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692815 1 Pt dxy 54 0.366169 2 F py
26 0.352504 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070046 1 Pt dxy
71 -0.038263 2 F dxy 14 0.032391 1 Pt py
11 -0.029835 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458219D-01
MO Center= 1.0D+00, 3.4D-03, 3.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362101 2 F pz
27 0.358607 1 Pt dxz 59 0.308677 2 F pz
51 0.248950 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027134 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502039D-01
MO Center= -1.3D-01, 2.3D-03, -9.1D-05, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.635487 1 Pt dzz 22 -0.561455 1 Pt dyy
30 0.342126 1 Pt dzz 28 -0.268776 1 Pt dyy
23 0.095748 1 Pt dyz 19 -0.086842 1 Pt dxx
36 0.083167 1 Pt dzz 34 -0.060571 1 Pt dyy
3 -0.055963 1 Pt s 29 0.048869 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.480981D-01
MO Center= 4.5D-01, -4.4D-04, 1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043013 1 Pt dxy 26 0.492828 1 Pt dxy
54 -0.299617 2 F py 58 -0.262568 2 F py
50 -0.205981 2 F py 32 0.111069 1 Pt dxy
14 -0.064075 1 Pt py 11 0.052360 1 Pt py
38 -0.045781 1 Pt fxxy 21 -0.041660 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469212D-01
MO Center= -1.4D-01, 6.9D-05, -8.9D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212399 1 Pt dyz 29 0.620358 1 Pt dyz
35 0.147653 1 Pt dyz 22 0.048533 1 Pt dyy
24 -0.048530 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200728D-01
MO Center= 4.4D-01, 1.6D-03, -3.7D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032588 1 Pt dxz 27 0.504989 1 Pt dxz
55 -0.295717 2 F pz 59 -0.266676 2 F pz
51 -0.204087 2 F pz 33 0.124859 1 Pt dxz
15 -0.067869 1 Pt pz 12 0.054421 1 Pt pz
39 -0.042676 1 Pt fxxz 63 -0.042193 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130501D-01
MO Center= 2.1D-01, 1.0D-03, 1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569045 1 Pt dxx 3 0.354414 1 Pt s
22 -0.355156 1 Pt dyy 28 -0.269519 1 Pt dyy
53 0.212476 2 F px 57 0.200739 2 F px
2 -0.189435 1 Pt s 25 0.171940 1 Pt dxx
30 -0.170771 1 Pt dzz 24 -0.162808 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145766D-01
MO Center= -5.7D-01, -1.2D-03, -5.5D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675783 1 Pt s 3 -0.493415 1 Pt s
60 -0.316491 2 F s 2 0.287206 1 Pt s
31 0.247274 1 Pt dxx 6 0.225586 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195400 2 F px 53 0.181111 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174031D-01
MO Center= -2.6D-01, -3.2D-04, -3.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908915 1 Pt pz 15 0.479865 1 Pt pz
12 -0.338337 1 Pt pz 9 -0.111415 1 Pt pz
21 0.108264 1 Pt dxz 39 -0.094432 1 Pt fxxz
55 -0.087737 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169737D-01
MO Center= -2.7D-01, -5.4D-04, 7.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904638 1 Pt py 14 0.478903 1 Pt py
11 -0.338287 1 Pt py 8 -0.111622 1 Pt py
20 0.105784 1 Pt dxy 32 -0.088006 1 Pt dxy
38 -0.087028 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, 8.2D-04, -3.2D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210272 1 Pt px 6 0.628079 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197796 2 F s 10 -0.181280 1 Pt px
52 -0.174634 2 F s 4 -0.119208 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128720D-02
MO Center= -7.7D-01, -1.8D-03, -8.1D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223667 1 Pt s 4 -2.013215 1 Pt s
31 -1.577212 1 Pt dxx 5 1.497671 1 Pt s
34 -1.390249 1 Pt dyy 36 -1.386170 1 Pt dzz
25 -1.068530 1 Pt dxx 28 -1.046768 1 Pt dyy
30 -1.048360 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065457D-02
MO Center= 1.4D+00, 4.4D-03, 3.5D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017043 1 Pt s 61 1.334789 2 F px
60 -1.273736 2 F s 31 1.113568 1 Pt dxx
16 0.999907 1 Pt px 4 -0.562312 1 Pt s
25 -0.533622 1 Pt dxx 36 -0.518872 1 Pt dzz
34 -0.374565 1 Pt dyy 56 -0.369288 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323326D-02
MO Center= 5.6D-01, 1.8D-03, 7.8D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333063 1 Pt dxy 62 0.710684 2 F py
26 -0.395010 1 Pt dxy 58 -0.365731 2 F py
20 -0.358228 1 Pt dxy 17 -0.220451 1 Pt py
54 -0.103607 2 F py 50 -0.097056 2 F py
33 -0.053261 1 Pt dxz 63 -0.028394 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603159D-02
MO Center= -1.3D-01, 3.2D-04, 5.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008251 1 Pt dyy 36 -0.987067 1 Pt dzz
30 0.293452 1 Pt dzz 28 -0.282808 1 Pt dyy
22 -0.246239 1 Pt dyy 24 0.229145 1 Pt dzz
35 -0.159469 1 Pt dyz 5 -0.130573 1 Pt s
60 0.126639 2 F s 61 -0.121317 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627218D-02
MO Center= -1.4D-01, -4.8D-03, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.998763 1 Pt dyz 29 -0.578797 1 Pt dyz
23 -0.476576 1 Pt dyz 34 0.079848 1 Pt dyy
36 -0.079859 1 Pt dzz 33 -0.069475 1 Pt dxz
63 -0.033898 2 F pz
Vector 24 Occ=0.000000D+00 E= 4.646993D-02
MO Center= 5.7D-01, 6.8D-03, -2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.334862 1 Pt dxz 63 0.713971 2 F pz
27 -0.410676 1 Pt dxz 59 -0.374536 2 F pz
21 -0.358728 1 Pt dxz 18 -0.220691 1 Pt pz
55 -0.102764 2 F pz 35 0.098972 1 Pt dyz
51 -0.097466 2 F pz 32 0.053323 1 Pt dxy
Vector 25 Occ=0.000000D+00 E= 9.527105D-02
MO Center= 1.4D-01, 6.4D-04, 6.4D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332547 2 F s 16 -2.429640 1 Pt px
56 -2.175439 2 F s 61 -1.570269 2 F px
31 -1.197498 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852249 1 Pt s 34 -0.566111 1 Pt dyy
36 -0.545611 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373328D-01
MO Center= 8.5D-01, 2.8D-03, 7.2D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446460 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198405 2 F s 16 -1.567847 1 Pt px
4 -1.077896 1 Pt s 61 0.771569 2 F px
28 -0.630432 1 Pt dyy 30 -0.622776 1 Pt dzz
6 -0.467142 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510291D-01
MO Center= 9.8D-01, 3.4D-03, -6.8D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468783 1 Pt dxy 62 -1.861990 2 F py
17 1.056595 1 Pt py 26 -0.426372 1 Pt dxy
20 -0.283752 1 Pt dxy 58 0.263272 2 F py
14 -0.224193 1 Pt py 11 0.105644 1 Pt py
33 -0.098642 1 Pt dxz 63 0.074397 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, 3.3D-03, -4.1D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477761 1 Pt dxz 63 -1.866241 2 F pz
18 1.052559 1 Pt pz 27 -0.442189 1 Pt dxz
21 -0.285643 1 Pt dxz 59 0.270461 2 F pz
15 -0.222959 1 Pt pz 12 0.105383 1 Pt pz
32 0.098999 1 Pt dxy 62 -0.074566 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974619D-01
MO Center= -2.8D-01, -4.0D-04, 9.5D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003706 1 Pt s 4 -7.755058 1 Pt s
6 6.738999 1 Pt s 34 -4.303040 1 Pt dyy
36 -4.295899 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579879 1 Pt dxx 28 -3.584319 1 Pt dyy
30 -3.587030 1 Pt dzz 3 0.847292 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355561D-01
MO Center= -9.5D-02, 1.3D-04, -8.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668869 1 Pt pz 12 -1.132907 1 Pt pz
18 -0.691195 1 Pt pz 44 -0.557260 1 Pt fyyz
39 -0.550124 1 Pt fxxz 46 -0.550494 1 Pt fzzz
33 0.345255 1 Pt dxz 63 -0.228627 2 F pz
9 -0.186957 1 Pt pz 14 0.106649 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, 1.1D-04, 9.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661936 1 Pt py 11 -1.130454 1 Pt py
17 -0.687654 1 Pt py 43 -0.554041 1 Pt fyyy
45 -0.549340 1 Pt fyzz 38 -0.529492 1 Pt fxxy
32 0.351128 1 Pt dxy 62 -0.234959 2 F py
8 -0.186989 1 Pt py 15 -0.106373 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429083D-01
MO Center= 1.3D-02, 4.6D-04, -1.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716498 2 F s 13 -3.681864 1 Pt px
31 -2.228827 1 Pt dxx 61 -1.764330 2 F px
16 -1.606377 1 Pt px 10 1.408610 1 Pt px
4 -1.014360 1 Pt s 56 -0.803925 2 F s
37 0.751312 1 Pt fxxx 30 -0.590427 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550816D+00
MO Center= -1.3D-01, 2.1D-05, 9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491201 1 Pt px 7 0.455617 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529146D+00
MO Center= -1.4D-01, -6.8D-06, -9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494781 1 Pt pz 9 0.457516 1 Pt pz
15 0.110725 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528568D+00
MO Center= -1.4D-01, -5.1D-06, -1.5D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493845 1 Pt py 8 0.457371 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446774D+00
MO Center= 1.6D+00, 5.0D-03, 5.1D-07, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666561D-01
MO Center= 1.3D+00, 4.1D-03, -2.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381375 2 F px 57 0.307331 2 F px
19 -0.303997 1 Pt dxx 49 0.257783 2 F px
25 -0.246986 1 Pt dxx 3 0.208983 1 Pt s
22 0.207592 1 Pt dyy 52 0.136888 2 F s
24 0.133476 1 Pt dzz 4 -0.120683 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305951D-01
MO Center= 1.1D+00, 3.6D-03, -9.9D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633805 1 Pt dxz 55 0.370709 2 F pz
27 0.336882 1 Pt dxz 59 0.323247 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033378 1 Pt pz 39 0.030037 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922640D-01
MO Center= 1.2D+00, 4.1D-03, -1.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528799 1 Pt dxy 54 0.383554 2 F py
58 0.349174 2 F py 26 0.301856 1 Pt dxy
50 0.263155 2 F py 32 0.076506 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042047 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094747D-01
MO Center= -1.4D-01, 2.1D-04, -1.3D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214776 1 Pt dyz 29 0.608312 1 Pt dyz
35 0.164432 1 Pt dyz 22 0.048633 1 Pt dyy
24 -0.048629 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075523D-01
MO Center= -1.0D-01, -1.3D-04, 2.2D-05, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650862 1 Pt dyy 24 -0.516210 1 Pt dzz
28 0.352814 1 Pt dyy 30 -0.232483 1 Pt dzz
19 -0.145427 1 Pt dxx 34 0.100874 1 Pt dyy
3 -0.099523 1 Pt s 23 -0.093443 1 Pt dyz
53 -0.068117 2 F px 57 -0.067046 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991276D-01
MO Center= 3.7D-01, 1.3D-03, 3.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055878 1 Pt dxz 27 0.519076 1 Pt dxz
55 -0.279677 2 F pz 59 -0.255358 2 F pz
51 -0.193020 2 F pz 33 0.138985 1 Pt dxz
15 -0.064748 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046906 2 F pz 20 0.042187 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, 1.2D-03, -1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076561 1 Pt dxy 26 0.556415 1 Pt dxy
54 -0.244723 2 F py 58 -0.234325 2 F py
32 0.191177 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058786 1 Pt py
11 0.050433 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625150D-01
MO Center= 3.2D-03, 5.2D-04, -1.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521641 1 Pt dxx 24 -0.403108 1 Pt dzz
3 0.368504 1 Pt s 30 -0.277288 1 Pt dzz
5 -0.271180 1 Pt s 2 -0.213797 1 Pt s
25 0.194303 1 Pt dxx 57 0.132144 2 F px
53 0.126817 2 F px 28 -0.117183 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807136D-01
MO Center= -5.8D-01, -1.3D-03, 1.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402363 1 Pt s
60 -0.339578 2 F s 19 0.293723 1 Pt dxx
31 0.279231 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213165 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002202D-01
MO Center= -2.5D-01, -4.4D-04, 5.3D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932112 1 Pt py 14 0.411402 1 Pt py
11 -0.306249 1 Pt py 20 0.118732 1 Pt dxy
8 -0.104338 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078796 1 Pt fxxy
62 -0.073618 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985540D-01
MO Center= -2.7D-01, -3.6D-04, 5.2D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926560 1 Pt pz 15 0.400939 1 Pt pz
12 -0.302312 1 Pt pz 21 0.115045 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088469 2 F pz 59 -0.068744 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, 1.1D-03, -4.2D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766836 1 Pt s
60 -0.556217 2 F s 5 0.281191 1 Pt s
19 0.227394 1 Pt dxx 13 0.205687 1 Pt px
56 -0.194599 2 F s 52 -0.181285 2 F s
4 -0.169150 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276131D-02
MO Center= -8.3D-01, -1.9D-03, -4.4D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341033 1 Pt s 4 -2.134463 1 Pt s
5 1.690561 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479814 1 Pt dyy 36 -1.485390 1 Pt dzz
25 -1.135241 1 Pt dxx 28 -1.111381 1 Pt dyy
30 -1.110262 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162930D-02
MO Center= 1.5D+00, 4.3D-03, 3.4D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050737 1 Pt s 61 1.334936 2 F px
60 -1.068454 2 F s 31 1.033021 1 Pt dxx
16 0.838857 1 Pt px 4 -0.576661 1 Pt s
34 -0.561494 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309526 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162424D-02
MO Center= 6.4D-01, 2.1D-03, -2.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273060 1 Pt dxz 63 0.764224 2 F pz
27 -0.409806 1 Pt dxz 59 -0.384814 2 F pz
21 -0.349322 1 Pt dxz 18 -0.234638 1 Pt pz
55 -0.105467 2 F pz 51 -0.099791 2 F pz
32 0.050863 1 Pt dxy 15 -0.046496 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580087D-02
MO Center= 6.8D-01, 3.0D-03, -1.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224554 1 Pt dxy 62 0.805092 2 F py
26 -0.423877 1 Pt dxy 58 -0.397672 2 F py
20 -0.355391 1 Pt dxy 17 -0.259105 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048927 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765809D-02
MO Center= -1.4D-01, 9.9D-05, -1.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006441 1 Pt dyz 29 -0.596419 1 Pt dyz
23 -0.476417 1 Pt dyz 34 0.080259 1 Pt dyy
36 -0.080258 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931028D-02
MO Center= -1.0D-01, -1.6D-04, 9.2D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017395 1 Pt dzz 34 0.968399 1 Pt dyy
28 -0.308143 1 Pt dyy 30 0.286949 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254074 1 Pt s
22 -0.218131 1 Pt dyy 61 0.217086 2 F px
35 -0.158866 1 Pt dyz 60 -0.155567 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, 9.8D-04, -1.5D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489448 2 F s 16 -2.492237 1 Pt px
56 -2.190376 2 F s 61 -1.605333 2 F px
31 -1.194386 1 Pt dxx 6 -1.079491 1 Pt s
4 -0.686489 1 Pt s 36 -0.442456 1 Pt dzz
34 -0.429702 1 Pt dyy 28 -0.287344 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457625D-01
MO Center= 7.3D-01, 2.5D-03, 5.4D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507374 1 Pt s 31 -2.287463 1 Pt dxx
60 2.130140 2 F s 16 -1.543975 1 Pt px
4 -1.124298 1 Pt s 61 0.748864 2 F px
30 -0.666274 1 Pt dzz 28 -0.650751 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, 3.1D-03, 1.1D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519869 1 Pt dxz 63 -1.853480 2 F pz
18 1.042919 1 Pt pz 27 -0.462507 1 Pt dxz
21 -0.294465 1 Pt dxz 59 0.265283 2 F pz
15 -0.184004 1 Pt pz 32 0.100683 1 Pt dxy
12 0.087649 1 Pt pz 62 -0.074058 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, 3.0D-03, -9.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554696 1 Pt dxy 62 -1.841393 2 F py
17 1.025542 1 Pt py 26 -0.496259 1 Pt dxy
20 -0.313967 1 Pt dxy 58 0.266764 2 F py
14 -0.178478 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094844D-01
MO Center= -2.9D-01, -4.2D-04, -3.2D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374443 1 Pt s 4 -7.965710 1 Pt s
6 6.683670 1 Pt s 34 -4.341329 1 Pt dyy
36 -4.354381 1 Pt dzz 31 -4.055942 1 Pt dxx
25 -3.676744 1 Pt dxx 28 -3.669694 1 Pt dyy
30 -3.664371 1 Pt dzz 3 0.885080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588195D-01
MO Center= -1.2D-01, 1.1D-04, -1.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698369 1 Pt py 11 -1.143696 1 Pt py
17 -0.691572 1 Pt py 45 -0.573799 1 Pt fyzz
43 -0.565020 1 Pt fyyy 38 -0.549381 1 Pt fxxy
32 0.315820 1 Pt dxy 8 -0.186915 1 Pt py
62 -0.184775 2 F py 15 -0.107813 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623747D-01
MO Center= -1.1D-01, 9.4D-05, 1.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697758 1 Pt pz 12 -1.143839 1 Pt pz
18 -0.678294 1 Pt pz 46 -0.579118 1 Pt fzzz
44 -0.564169 1 Pt fyyz 39 -0.514995 1 Pt fxxz
33 0.331358 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187062 1 Pt pz 14 0.107787 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634115D-01
MO Center= -7.5D-03, 3.9D-04, -3.2D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638695 2 F s 13 -3.728782 1 Pt px
31 -2.251607 1 Pt dxx 61 -1.724436 2 F px
16 -1.574458 1 Pt px 10 1.427544 1 Pt px
4 -1.126241 1 Pt s 56 -0.779872 2 F s
37 0.762349 1 Pt fxxx 28 -0.655306 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.000000 -0.000019 -0.000030 -0.000002
2 F 3.189117 0.010000 0.000000 0.000019 0.000030 0.000002
atom: 2 xyz: 2(-) wall time: 210.3 date: Sun Oct 17 16:32:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503906885
One electron energy = -432.838619933608
Coulomb energy = 188.975415922821
Exchange-Corr. energy = -21.707572815526
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250185
Total iterative time = 4.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, -1.1D-05, 1.4D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456095 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578203D+00
MO Center= -1.4D-01, 5.5D-06, 2.0D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492844 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565957D+00
MO Center= -1.4D-01, 7.0D-06, -1.9D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492030 1 Pt pz 9 0.454814 1 Pt pz
15 0.109105 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480220D+00
MO Center= 1.6D+00, -5.0D-03, 1.1D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413526 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.111003D-01
MO Center= 1.1D+00, -3.7D-03, -9.5D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380534 1 Pt dxx 53 -0.365285 2 F px
57 -0.278262 2 F px 25 0.258973 1 Pt dxx
49 -0.246991 2 F px 24 -0.219853 1 Pt dzz
22 -0.190479 1 Pt dyy 3 -0.175758 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705400D-01
MO Center= 1.0D+00, -3.4D-03, -1.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692815 1 Pt dxy 54 0.366169 2 F py
26 0.352504 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070046 1 Pt dxy
71 -0.038263 2 F dxy 14 0.032391 1 Pt py
11 -0.029835 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458219D-01
MO Center= 1.0D+00, -3.4D-03, -3.3D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362101 2 F pz
27 0.358607 1 Pt dxz 59 0.308677 2 F pz
51 0.248950 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027134 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502039D-01
MO Center= -1.3D-01, -2.3D-03, 9.1D-05, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.635487 1 Pt dzz 22 -0.561455 1 Pt dyy
30 0.342126 1 Pt dzz 28 -0.268776 1 Pt dyy
23 0.095748 1 Pt dyz 19 -0.086842 1 Pt dxx
36 0.083167 1 Pt dzz 34 -0.060571 1 Pt dyy
3 -0.055963 1 Pt s 29 0.048869 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.480981D-01
MO Center= 4.5D-01, 4.4D-04, -1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043013 1 Pt dxy 26 0.492828 1 Pt dxy
54 -0.299617 2 F py 58 -0.262568 2 F py
50 -0.205981 2 F py 32 0.111069 1 Pt dxy
14 -0.064075 1 Pt py 11 0.052360 1 Pt py
38 -0.045781 1 Pt fxxy 21 -0.041660 1 Pt dxz
Vector 12 Occ=1.000000D+00 E=-6.469212D-01
MO Center= -1.4D-01, -6.9D-05, 8.9D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.212399 1 Pt dyz 29 0.620358 1 Pt dyz
35 0.147653 1 Pt dyz 22 0.048533 1 Pt dyy
24 -0.048530 1 Pt dzz
Vector 13 Occ=1.000000D+00 E=-6.200728D-01
MO Center= 4.4D-01, -1.6D-03, 3.7D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032588 1 Pt dxz 27 0.504989 1 Pt dxz
55 -0.295717 2 F pz 59 -0.266676 2 F pz
51 -0.204087 2 F pz 33 0.124859 1 Pt dxz
15 -0.067869 1 Pt pz 12 0.054421 1 Pt pz
39 -0.042676 1 Pt fxxz 63 -0.042193 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130501D-01
MO Center= 2.1D-01, -1.0D-03, -1.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569045 1 Pt dxx 3 0.354414 1 Pt s
22 -0.355156 1 Pt dyy 28 -0.269519 1 Pt dyy
53 0.212476 2 F px 57 0.200739 2 F px
2 -0.189435 1 Pt s 25 0.171940 1 Pt dxx
30 -0.170771 1 Pt dzz 24 -0.162808 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145766D-01
MO Center= -5.7D-01, 1.2D-03, 5.5D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675783 1 Pt s 3 -0.493415 1 Pt s
60 -0.316491 2 F s 2 0.287206 1 Pt s
31 0.247274 1 Pt dxx 6 0.225586 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195400 2 F px 53 0.181111 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174031D-01
MO Center= -2.6D-01, 3.2D-04, 3.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908915 1 Pt pz 15 0.479865 1 Pt pz
12 -0.338337 1 Pt pz 9 -0.111415 1 Pt pz
21 0.108264 1 Pt dxz 39 -0.094432 1 Pt fxxz
55 -0.087737 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169737D-01
MO Center= -2.7D-01, 5.4D-04, -7.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904638 1 Pt py 14 0.478903 1 Pt py
11 -0.338287 1 Pt py 8 -0.111622 1 Pt py
20 0.105784 1 Pt dxy 32 -0.088006 1 Pt dxy
38 -0.087028 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, -8.2D-04, 3.2D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210272 1 Pt px 6 0.628079 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197796 2 F s 10 -0.181280 1 Pt px
52 -0.174634 2 F s 4 -0.119208 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128720D-02
MO Center= -7.7D-01, 1.8D-03, 8.2D-07, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223667 1 Pt s 4 -2.013215 1 Pt s
31 -1.577212 1 Pt dxx 5 1.497671 1 Pt s
34 -1.390249 1 Pt dyy 36 -1.386170 1 Pt dzz
25 -1.068530 1 Pt dxx 28 -1.046768 1 Pt dyy
30 -1.048360 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065457D-02
MO Center= 1.4D+00, -4.4D-03, -3.5D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017043 1 Pt s 61 1.334789 2 F px
60 -1.273736 2 F s 31 1.113568 1 Pt dxx
16 0.999907 1 Pt px 4 -0.562312 1 Pt s
25 -0.533622 1 Pt dxx 36 -0.518872 1 Pt dzz
34 -0.374565 1 Pt dyy 56 -0.369288 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323326D-02
MO Center= 5.6D-01, -1.8D-03, -7.8D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333063 1 Pt dxy 62 0.710684 2 F py
26 -0.395010 1 Pt dxy 58 -0.365731 2 F py
20 -0.358228 1 Pt dxy 17 -0.220451 1 Pt py
54 -0.103607 2 F py 50 -0.097056 2 F py
33 -0.053261 1 Pt dxz 63 -0.028394 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603159D-02
MO Center= -1.3D-01, -3.2D-04, -5.4D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008251 1 Pt dyy 36 -0.987067 1 Pt dzz
30 0.293452 1 Pt dzz 28 -0.282808 1 Pt dyy
22 -0.246239 1 Pt dyy 24 0.229145 1 Pt dzz
35 -0.159469 1 Pt dyz 5 -0.130573 1 Pt s
60 0.126639 2 F s 61 -0.121317 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627218D-02
MO Center= -1.4D-01, 4.8D-03, -2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.998763 1 Pt dyz 29 -0.578797 1 Pt dyz
23 -0.476576 1 Pt dyz 34 0.079848 1 Pt dyy
36 -0.079859 1 Pt dzz 33 0.069476 1 Pt dxz
63 0.033898 2 F pz
Vector 24 Occ=0.000000D+00 E= 4.646993D-02
MO Center= 5.7D-01, -6.8D-03, 2.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.334862 1 Pt dxz 63 0.713971 2 F pz
27 -0.410676 1 Pt dxz 59 -0.374536 2 F pz
21 -0.358728 1 Pt dxz 18 -0.220691 1 Pt pz
55 -0.102764 2 F pz 35 -0.098972 1 Pt dyz
51 -0.097466 2 F pz 32 0.053323 1 Pt dxy
Vector 25 Occ=0.000000D+00 E= 9.527105D-02
MO Center= 1.4D-01, -6.4D-04, -6.4D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332547 2 F s 16 -2.429640 1 Pt px
56 -2.175439 2 F s 61 -1.570269 2 F px
31 -1.197498 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852249 1 Pt s 34 -0.566111 1 Pt dyy
36 -0.545611 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373328D-01
MO Center= 8.5D-01, -2.8D-03, -7.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446460 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198405 2 F s 16 -1.567847 1 Pt px
4 -1.077896 1 Pt s 61 0.771569 2 F px
28 -0.630432 1 Pt dyy 30 -0.622776 1 Pt dzz
6 -0.467142 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510291D-01
MO Center= 9.8D-01, -3.4D-03, 6.8D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468783 1 Pt dxy 62 -1.861990 2 F py
17 1.056595 1 Pt py 26 -0.426372 1 Pt dxy
20 -0.283752 1 Pt dxy 58 0.263272 2 F py
14 -0.224193 1 Pt py 11 0.105644 1 Pt py
33 -0.098642 1 Pt dxz 63 0.074397 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, -3.3D-03, 4.1D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477761 1 Pt dxz 63 -1.866241 2 F pz
18 1.052559 1 Pt pz 27 -0.442189 1 Pt dxz
21 -0.285643 1 Pt dxz 59 0.270461 2 F pz
15 -0.222959 1 Pt pz 12 0.105383 1 Pt pz
32 0.098999 1 Pt dxy 62 -0.074566 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974619D-01
MO Center= -2.8D-01, 4.0D-04, -9.5D-07, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003706 1 Pt s 4 -7.755058 1 Pt s
6 6.738999 1 Pt s 34 -4.303040 1 Pt dyy
36 -4.295899 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579879 1 Pt dxx 28 -3.584319 1 Pt dyy
30 -3.587030 1 Pt dzz 3 0.847292 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355561D-01
MO Center= -9.5D-02, -1.3D-04, 8.0D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668869 1 Pt pz 12 -1.132907 1 Pt pz
18 -0.691195 1 Pt pz 44 -0.557260 1 Pt fyyz
39 -0.550124 1 Pt fxxz 46 -0.550494 1 Pt fzzz
33 0.345255 1 Pt dxz 63 -0.228627 2 F pz
9 -0.186957 1 Pt pz 14 0.106649 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, -1.1D-04, -9.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661936 1 Pt py 11 -1.130454 1 Pt py
17 -0.687654 1 Pt py 43 -0.554041 1 Pt fyyy
45 -0.549340 1 Pt fyzz 38 -0.529492 1 Pt fxxy
32 0.351128 1 Pt dxy 62 -0.234959 2 F py
8 -0.186989 1 Pt py 15 -0.106373 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429083D-01
MO Center= 1.3D-02, -4.6D-04, 1.9D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716498 2 F s 13 -3.681864 1 Pt px
31 -2.228827 1 Pt dxx 61 -1.764330 2 F px
16 -1.606377 1 Pt px 10 1.408610 1 Pt px
4 -1.014360 1 Pt s 56 -0.803925 2 F s
37 0.751312 1 Pt fxxx 30 -0.590427 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550816D+00
MO Center= -1.3D-01, -2.1D-05, -9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491201 1 Pt px 7 0.455617 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529146D+00
MO Center= -1.4D-01, 6.8D-06, 9.2D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494781 1 Pt pz 9 0.457516 1 Pt pz
15 0.110725 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528568D+00
MO Center= -1.4D-01, 5.1D-06, 1.5D-07, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493845 1 Pt py 8 0.457371 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446774D+00
MO Center= 1.6D+00, -5.0D-03, -5.1D-07, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666561D-01
MO Center= 1.3D+00, -4.1D-03, 2.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381375 2 F px 57 0.307331 2 F px
19 -0.303997 1 Pt dxx 49 0.257783 2 F px
25 -0.246986 1 Pt dxx 3 0.208983 1 Pt s
22 0.207592 1 Pt dyy 52 0.136888 2 F s
24 0.133476 1 Pt dzz 4 -0.120683 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305951D-01
MO Center= 1.1D+00, -3.6D-03, 9.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633805 1 Pt dxz 55 0.370709 2 F pz
27 0.336882 1 Pt dxz 59 0.323247 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033378 1 Pt pz 39 0.030037 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922640D-01
MO Center= 1.2D+00, -4.1D-03, 1.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528799 1 Pt dxy 54 0.383554 2 F py
58 0.349174 2 F py 26 0.301856 1 Pt dxy
50 0.263155 2 F py 32 0.076506 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042047 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094747D-01
MO Center= -1.4D-01, -2.1D-04, 1.3D-05, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214776 1 Pt dyz 29 0.608312 1 Pt dyz
35 0.164432 1 Pt dyz 22 0.048633 1 Pt dyy
24 -0.048629 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075523D-01
MO Center= -1.0D-01, 1.3D-04, -2.2D-05, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650862 1 Pt dyy 24 -0.516210 1 Pt dzz
28 0.352814 1 Pt dyy 30 -0.232483 1 Pt dzz
19 -0.145427 1 Pt dxx 34 0.100874 1 Pt dyy
3 -0.099523 1 Pt s 23 -0.093443 1 Pt dyz
53 -0.068117 2 F px 57 -0.067046 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991276D-01
MO Center= 3.7D-01, -1.3D-03, -3.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055878 1 Pt dxz 27 0.519076 1 Pt dxz
55 -0.279677 2 F pz 59 -0.255358 2 F pz
51 -0.193020 2 F pz 33 0.138985 1 Pt dxz
15 -0.064748 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046906 2 F pz 20 0.042187 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, -1.2D-03, 1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076561 1 Pt dxy 26 0.556415 1 Pt dxy
54 -0.244723 2 F py 58 -0.234325 2 F py
32 0.191177 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058786 1 Pt py
11 0.050433 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625150D-01
MO Center= 3.2D-03, -5.2D-04, 1.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521641 1 Pt dxx 24 -0.403108 1 Pt dzz
3 0.368504 1 Pt s 30 -0.277288 1 Pt dzz
5 -0.271180 1 Pt s 2 -0.213797 1 Pt s
25 0.194303 1 Pt dxx 57 0.132144 2 F px
53 0.126817 2 F px 28 -0.117183 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807136D-01
MO Center= -5.8D-01, 1.3D-03, -1.4D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402363 1 Pt s
60 -0.339578 2 F s 19 0.293723 1 Pt dxx
31 0.279231 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213165 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002202D-01
MO Center= -2.5D-01, 4.4D-04, -5.3D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932112 1 Pt py 14 0.411402 1 Pt py
11 -0.306249 1 Pt py 20 0.118732 1 Pt dxy
8 -0.104338 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078796 1 Pt fxxy
62 -0.073618 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985540D-01
MO Center= -2.7D-01, 3.6D-04, -5.2D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926560 1 Pt pz 15 0.400939 1 Pt pz
12 -0.302312 1 Pt pz 21 0.115045 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088469 2 F pz 59 -0.068744 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, -1.1D-03, 4.2D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766836 1 Pt s
60 -0.556217 2 F s 5 0.281191 1 Pt s
19 0.227394 1 Pt dxx 13 0.205687 1 Pt px
56 -0.194599 2 F s 52 -0.181285 2 F s
4 -0.169150 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276131D-02
MO Center= -8.3D-01, 1.9D-03, 4.4D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341033 1 Pt s 4 -2.134463 1 Pt s
5 1.690561 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479814 1 Pt dyy 36 -1.485390 1 Pt dzz
25 -1.135241 1 Pt dxx 28 -1.111381 1 Pt dyy
30 -1.110262 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162930D-02
MO Center= 1.5D+00, -4.3D-03, -3.4D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050737 1 Pt s 61 1.334936 2 F px
60 -1.068454 2 F s 31 1.033021 1 Pt dxx
16 0.838857 1 Pt px 4 -0.576661 1 Pt s
34 -0.561494 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309526 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162424D-02
MO Center= 6.4D-01, -2.1D-03, 2.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273060 1 Pt dxz 63 0.764224 2 F pz
27 -0.409806 1 Pt dxz 59 -0.384814 2 F pz
21 -0.349322 1 Pt dxz 18 -0.234638 1 Pt pz
55 -0.105467 2 F pz 51 -0.099791 2 F pz
32 0.050863 1 Pt dxy 15 -0.046496 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580087D-02
MO Center= 6.8D-01, -3.0D-03, 1.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224554 1 Pt dxy 62 0.805092 2 F py
26 -0.423877 1 Pt dxy 58 -0.397672 2 F py
20 -0.355391 1 Pt dxy 17 -0.259105 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048927 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765809D-02
MO Center= -1.4D-01, -9.9D-05, 1.0D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006441 1 Pt dyz 29 -0.596419 1 Pt dyz
23 -0.476417 1 Pt dyz 34 0.080259 1 Pt dyy
36 -0.080258 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931028D-02
MO Center= -1.0D-01, 1.6D-04, -9.2D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017395 1 Pt dzz 34 0.968399 1 Pt dyy
28 -0.308143 1 Pt dyy 30 0.286949 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254074 1 Pt s
22 -0.218131 1 Pt dyy 61 0.217086 2 F px
35 -0.158866 1 Pt dyz 60 -0.155567 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, -9.8D-04, 1.5D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489448 2 F s 16 -2.492237 1 Pt px
56 -2.190376 2 F s 61 -1.605333 2 F px
31 -1.194386 1 Pt dxx 6 -1.079491 1 Pt s
4 -0.686489 1 Pt s 36 -0.442456 1 Pt dzz
34 -0.429702 1 Pt dyy 28 -0.287344 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457625D-01
MO Center= 7.3D-01, -2.5D-03, -5.4D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507374 1 Pt s 31 -2.287463 1 Pt dxx
60 2.130140 2 F s 16 -1.543975 1 Pt px
4 -1.124298 1 Pt s 61 0.748864 2 F px
30 -0.666274 1 Pt dzz 28 -0.650751 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, -3.1D-03, -1.1D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519869 1 Pt dxz 63 -1.853480 2 F pz
18 1.042919 1 Pt pz 27 -0.462507 1 Pt dxz
21 -0.294465 1 Pt dxz 59 0.265283 2 F pz
15 -0.184004 1 Pt pz 32 0.100683 1 Pt dxy
12 0.087649 1 Pt pz 62 -0.074058 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, -3.0D-03, 9.9D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554696 1 Pt dxy 62 -1.841393 2 F py
17 1.025542 1 Pt py 26 -0.496259 1 Pt dxy
20 -0.313967 1 Pt dxy 58 0.266764 2 F py
14 -0.178478 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094844D-01
MO Center= -2.9D-01, 4.2D-04, 3.2D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374443 1 Pt s 4 -7.965710 1 Pt s
6 6.683670 1 Pt s 34 -4.341329 1 Pt dyy
36 -4.354381 1 Pt dzz 31 -4.055942 1 Pt dxx
25 -3.676744 1 Pt dxx 28 -3.669694 1 Pt dyy
30 -3.664371 1 Pt dzz 3 0.885080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588195D-01
MO Center= -1.2D-01, -1.1D-04, 1.5D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698369 1 Pt py 11 -1.143696 1 Pt py
17 -0.691572 1 Pt py 45 -0.573799 1 Pt fyzz
43 -0.565020 1 Pt fyyy 38 -0.549381 1 Pt fxxy
32 0.315820 1 Pt dxy 8 -0.186915 1 Pt py
62 -0.184775 2 F py 15 -0.107813 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623747D-01
MO Center= -1.1D-01, -9.4D-05, -1.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697758 1 Pt pz 12 -1.143839 1 Pt pz
18 -0.678294 1 Pt pz 46 -0.579118 1 Pt fzzz
44 -0.564169 1 Pt fyyz 39 -0.514995 1 Pt fxxz
33 0.331358 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187062 1 Pt pz 14 0.107787 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634115D-01
MO Center= -7.5D-03, -3.9D-04, 3.3D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638695 2 F s 13 -3.728782 1 Pt px
31 -2.251607 1 Pt dxx 61 -1.724436 2 F px
16 -1.574458 1 Pt px 10 1.427544 1 Pt px
4 -1.126241 1 Pt s 56 -0.779872 2 F s
37 0.762349 1 Pt fxxx 28 -0.655306 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.000000 -0.000019 0.000030 0.000002
2 F 3.189117 -0.010000 0.000000 0.000019 -0.000030 -0.000002
atom: 2 xyz: 3(+) wall time: 219.1 date: Sun Oct 17 16:32:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503749338
One electron energy = -432.838620921953
Coulomb energy = 188.975417476405
Exchange-Corr. energy = -21.707573223217
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250182
Total iterative time = 4.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, -1.5D-07, 7.5D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456094 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578204D+00
MO Center= -1.4D-01, -1.9D-07, -1.0D-05, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565958D+00
MO Center= -1.4D-01, 1.8D-07, -2.3D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492029 1 Pt pz 9 0.454813 1 Pt pz
15 0.109104 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480219D+00
MO Center= 1.6D+00, -1.1D-07, 5.0D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413525 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.110998D-01
MO Center= 1.1D+00, 9.2D-07, 3.8D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380536 1 Pt dxx 53 -0.365284 2 F px
57 -0.278261 2 F px 25 0.258974 1 Pt dxx
49 -0.246990 2 F px 24 -0.219851 1 Pt dzz
22 -0.190483 1 Pt dyy 3 -0.175756 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705395D-01
MO Center= 1.0D+00, 1.3D-06, 3.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692829 1 Pt dxy 54 0.366170 2 F py
26 0.352511 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070047 1 Pt dxy
71 -0.038264 2 F dxy 14 0.032391 1 Pt py
11 -0.029834 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458216D-01
MO Center= 1.0D+00, 3.4D-07, 3.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362096 2 F pz
27 0.358606 1 Pt dxz 59 0.308673 2 F pz
51 0.248946 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027135 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502008D-01
MO Center= -1.3D-01, -9.2D-05, -1.7D-05, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636020 1 Pt dzz 22 -0.562038 1 Pt dyy
30 0.342419 1 Pt dzz 28 -0.269050 1 Pt dyy
23 0.095887 1 Pt dyz 19 -0.086805 1 Pt dxx
36 0.083239 1 Pt dzz 34 -0.060633 1 Pt dyy
3 -0.056032 1 Pt s 29 0.048940 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.481034D-01
MO Center= 4.5D-01, 1.7D-04, 3.8D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043350 1 Pt dxy 26 0.492992 1 Pt dxy
54 -0.299666 2 F py 58 -0.262611 2 F py
50 -0.206015 2 F py 32 0.111103 1 Pt dxy
14 -0.064082 1 Pt py 11 0.052365 1 Pt py
38 -0.045790 1 Pt fxxy 23 -0.043621 1 Pt dyz
Vector 12 Occ=1.000000D+00 E=-6.469199D-01
MO Center= -1.4D-01, -8.9D-05, -2.2D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.211625 1 Pt dyz 29 0.619959 1 Pt dyz
35 0.147558 1 Pt dyz 22 0.048450 1 Pt dyy
24 -0.048448 1 Pt dzz 20 0.036877 1 Pt dxy
Vector 13 Occ=1.000000D+00 E=-6.200739D-01
MO Center= 4.4D-01, -3.8D-06, 1.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032491 1 Pt dxz 27 0.504941 1 Pt dxz
55 -0.295712 2 F pz 59 -0.266672 2 F pz
51 -0.204084 2 F pz 33 0.124844 1 Pt dxz
15 -0.067865 1 Pt pz 12 0.054416 1 Pt pz
39 -0.042670 1 Pt fxxz 63 -0.042192 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130494D-01
MO Center= 2.1D-01, 1.1D-05, 1.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.568989 1 Pt dxx 3 0.354399 1 Pt s
22 -0.355142 1 Pt dyy 28 -0.269508 1 Pt dyy
53 0.212475 2 F px 57 0.200738 2 F px
2 -0.189427 1 Pt s 25 0.171918 1 Pt dxx
30 -0.170748 1 Pt dzz 24 -0.162768 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145768D-01
MO Center= -5.7D-01, -5.6D-06, -1.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675783 1 Pt s 3 -0.493416 1 Pt s
60 -0.316492 2 F s 2 0.287207 1 Pt s
31 0.247274 1 Pt dxx 6 0.225585 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195399 2 F px 53 0.181110 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174032D-01
MO Center= -2.6D-01, -3.3D-06, -4.0D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908911 1 Pt pz 15 0.479864 1 Pt pz
12 -0.338336 1 Pt pz 9 -0.111414 1 Pt pz
21 0.108263 1 Pt dxz 39 -0.094431 1 Pt fxxz
55 -0.087736 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169736D-01
MO Center= -2.7D-01, 7.3D-06, -3.5D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904643 1 Pt py 14 0.478906 1 Pt py
11 -0.338289 1 Pt py 8 -0.111623 1 Pt py
20 0.105786 1 Pt dxy 32 -0.088008 1 Pt dxy
38 -0.087029 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, -3.2D-06, 7.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210273 1 Pt px 6 0.628076 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197795 2 F s 10 -0.181280 1 Pt px
52 -0.174633 2 F s 4 -0.119207 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128726D-02
MO Center= -7.7D-01, -8.4D-07, -1.8D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223666 1 Pt s 4 -2.013215 1 Pt s
31 -1.577213 1 Pt dxx 5 1.497670 1 Pt s
34 -1.390247 1 Pt dyy 36 -1.386171 1 Pt dzz
25 -1.068529 1 Pt dxx 28 -1.046767 1 Pt dyy
30 -1.048360 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065469D-02
MO Center= 1.4D+00, 3.2D-06, 4.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017043 1 Pt s 61 1.334788 2 F px
60 -1.273745 2 F s 31 1.113570 1 Pt dxx
16 0.999913 1 Pt px 4 -0.562313 1 Pt s
25 -0.533623 1 Pt dxx 36 -0.518864 1 Pt dzz
34 -0.374575 1 Pt dyy 56 -0.369287 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323346D-02
MO Center= 5.6D-01, 8.4D-06, 2.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333072 1 Pt dxy 62 0.710695 2 F py
26 -0.395013 1 Pt dxy 58 -0.365738 2 F py
20 -0.358231 1 Pt dxy 17 -0.220457 1 Pt py
54 -0.103609 2 F py 50 -0.097058 2 F py
33 -0.053261 1 Pt dxz 63 -0.028396 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603138D-02
MO Center= -1.3D-01, 5.6D-05, 1.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008184 1 Pt dyy 36 -0.987049 1 Pt dzz
30 0.293448 1 Pt dzz 28 -0.282787 1 Pt dyy
22 -0.246223 1 Pt dyy 24 0.229142 1 Pt dzz
35 -0.159537 1 Pt dyz 5 -0.130579 1 Pt s
60 0.126639 2 F s 61 -0.121283 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627255D-02
MO Center= -1.4D-01, 2.0D-04, 6.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001198 1 Pt dyz 29 -0.579506 1 Pt dyz
23 -0.477162 1 Pt dyz 34 0.080030 1 Pt dyy
36 -0.080023 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.646954D-02
MO Center= 5.7D-01, -2.6D-04, 4.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336609 1 Pt dxz 63 0.714715 2 F pz
27 -0.411205 1 Pt dxz 59 -0.374930 2 F pz
21 -0.359186 1 Pt dxz 18 -0.220922 1 Pt pz
55 -0.102873 2 F pz 51 -0.097568 2 F pz
32 0.053412 1 Pt dxy 62 0.028553 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527112D-02
MO Center= 1.4D-01, 6.4D-06, 8.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332545 2 F s 16 -2.429639 1 Pt px
56 -2.175440 2 F s 61 -1.570268 2 F px
31 -1.197496 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852250 1 Pt s 34 -0.566107 1 Pt dyy
36 -0.545618 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373329D-01
MO Center= 8.5D-01, 6.7D-07, 2.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446470 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198403 2 F s 16 -1.567845 1 Pt px
4 -1.077900 1 Pt s 61 0.771572 2 F px
28 -0.630436 1 Pt dyy 30 -0.622775 1 Pt dzz
6 -0.467138 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510292D-01
MO Center= 9.8D-01, -6.4D-06, 3.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468808 1 Pt dxy 62 -1.861998 2 F py
17 1.056599 1 Pt py 26 -0.426376 1 Pt dxy
20 -0.283755 1 Pt dxy 58 0.263274 2 F py
14 -0.224195 1 Pt py 11 0.105645 1 Pt py
33 -0.098644 1 Pt dxz 63 0.074398 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, -4.4D-06, 3.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477731 1 Pt dxz 63 -1.866234 2 F pz
18 1.052557 1 Pt pz 27 -0.442182 1 Pt dxz
21 -0.285640 1 Pt dxz 59 0.270461 2 F pz
15 -0.222960 1 Pt pz 12 0.105383 1 Pt pz
32 0.099002 1 Pt dxy 62 -0.074568 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, 9.1D-07, -3.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003700 1 Pt s 4 -7.755055 1 Pt s
6 6.739000 1 Pt s 34 -4.303041 1 Pt dyy
36 -4.295895 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579878 1 Pt dxx 28 -3.584318 1 Pt dyy
30 -3.587029 1 Pt dzz 3 0.847292 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355559D-01
MO Center= -9.5D-02, -1.1D-06, 1.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668859 1 Pt pz 12 -1.132902 1 Pt pz
18 -0.691192 1 Pt pz 44 -0.557258 1 Pt fyyz
39 -0.550122 1 Pt fxxz 46 -0.550491 1 Pt fzzz
33 0.345252 1 Pt dxz 63 -0.228628 2 F pz
9 -0.186956 1 Pt pz 14 0.106609 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, 1.3D-06, 1.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661950 1 Pt py 11 -1.130460 1 Pt py
17 -0.687655 1 Pt py 43 -0.554043 1 Pt fyyy
45 -0.549342 1 Pt fyzz 38 -0.529495 1 Pt fxxy
32 0.351136 1 Pt dxy 62 -0.234960 2 F py
8 -0.186990 1 Pt py 15 -0.106332 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429082D-01
MO Center= 1.3D-02, -2.0D-07, 4.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716500 2 F s 13 -3.681864 1 Pt px
31 -2.228824 1 Pt dxx 61 -1.764330 2 F px
16 -1.606378 1 Pt px 10 1.408610 1 Pt px
4 -1.014351 1 Pt s 56 -0.803926 2 F s
37 0.751312 1 Pt fxxx 30 -0.590421 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550817D+00
MO Center= -1.3D-01, 1.1D-07, 2.4D-05, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491200 1 Pt px 7 0.455616 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529147D+00
MO Center= -1.4D-01, -1.3D-07, -9.7D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494779 1 Pt pz 9 0.457514 1 Pt pz
15 0.110724 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528569D+00
MO Center= -1.4D-01, -1.3D-07, -8.7D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493847 1 Pt py 8 0.457372 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446772D+00
MO Center= 1.6D+00, 5.0D-07, 5.0D-03, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666557D-01
MO Center= 1.3D+00, -2.4D-06, 4.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381376 2 F px 57 0.307332 2 F px
19 -0.303992 1 Pt dxx 49 0.257783 2 F px
25 -0.246983 1 Pt dxx 3 0.208982 1 Pt s
22 0.207596 1 Pt dyy 52 0.136888 2 F s
24 0.133468 1 Pt dzz 4 -0.120684 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305941D-01
MO Center= 1.1D+00, -2.5D-07, 3.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633799 1 Pt dxz 55 0.370708 2 F pz
27 0.336878 1 Pt dxz 59 0.323246 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033377 1 Pt pz 39 0.030035 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922632D-01
MO Center= 1.2D+00, -1.5D-06, 4.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528805 1 Pt dxy 54 0.383557 2 F py
58 0.349176 2 F py 26 0.301860 1 Pt dxy
50 0.263157 2 F py 32 0.076507 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042048 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094750D-01
MO Center= -1.4D-01, -1.4D-05, -1.3D-04, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214795 1 Pt dyz 29 0.608321 1 Pt dyz
35 0.164434 1 Pt dyz 22 0.048645 1 Pt dyy
24 -0.048638 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075533D-01
MO Center= -1.0D-01, 2.2D-05, 4.2D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650849 1 Pt dyy 24 -0.516186 1 Pt dzz
28 0.352806 1 Pt dyy 30 -0.232473 1 Pt dzz
19 -0.145437 1 Pt dxx 34 0.100872 1 Pt dyy
3 -0.099518 1 Pt s 23 -0.093464 1 Pt dyz
53 -0.068110 2 F px 57 -0.067039 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991274D-01
MO Center= 3.7D-01, 3.1D-07, 1.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055860 1 Pt dxz 27 0.519067 1 Pt dxz
55 -0.279669 2 F pz 59 -0.255351 2 F pz
51 -0.193015 2 F pz 33 0.138984 1 Pt dxz
15 -0.064747 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046904 2 F pz 20 0.042186 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, -1.4D-06, 1.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076578 1 Pt dxy 26 0.556424 1 Pt dxy
54 -0.244723 2 F py 58 -0.234326 2 F py
32 0.191180 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058787 1 Pt py
11 0.050434 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625155D-01
MO Center= 3.2D-03, -1.5D-05, 1.5D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521651 1 Pt dxx 24 -0.403113 1 Pt dzz
3 0.368502 1 Pt s 30 -0.277290 1 Pt dzz
5 -0.271179 1 Pt s 2 -0.213796 1 Pt s
25 0.194308 1 Pt dxx 57 0.132140 2 F px
53 0.126813 2 F px 28 -0.117185 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807139D-01
MO Center= -5.8D-01, 1.4D-05, -9.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402364 1 Pt s
60 -0.339579 2 F s 19 0.293724 1 Pt dxx
31 0.279232 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213166 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002204D-01
MO Center= -2.5D-01, 5.4D-06, -3.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932115 1 Pt py 14 0.411404 1 Pt py
11 -0.306251 1 Pt py 20 0.118734 1 Pt dxy
8 -0.104339 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078797 1 Pt fxxy
62 -0.073619 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985542D-01
MO Center= -2.7D-01, 5.1D-06, -2.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926555 1 Pt pz 15 0.400937 1 Pt pz
12 -0.302311 1 Pt pz 21 0.115044 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088468 2 F pz 59 -0.068743 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, -4.3D-06, 9.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766834 1 Pt s
60 -0.556218 2 F s 5 0.281190 1 Pt s
19 0.227395 1 Pt dxx 13 0.205688 1 Pt px
56 -0.194598 2 F s 52 -0.181284 2 F s
4 -0.169149 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276141D-02
MO Center= -8.3D-01, -4.5D-06, -2.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341032 1 Pt s 4 -2.134462 1 Pt s
5 1.690558 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479811 1 Pt dyy 36 -1.485391 1 Pt dzz
25 -1.135240 1 Pt dxx 28 -1.111380 1 Pt dyy
30 -1.110262 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162935D-02
MO Center= 1.5D+00, 3.5D-05, 5.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050739 1 Pt s 61 1.334931 2 F px
60 -1.068461 2 F s 31 1.033018 1 Pt dxx
16 0.838863 1 Pt px 4 -0.576664 1 Pt s
34 -0.561509 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309523 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162430D-02
MO Center= 6.4D-01, -2.2D-05, 1.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273045 1 Pt dxz 63 0.764213 2 F pz
27 -0.409801 1 Pt dxz 59 -0.384811 2 F pz
21 -0.349317 1 Pt dxz 18 -0.234637 1 Pt pz
55 -0.105466 2 F pz 51 -0.099790 2 F pz
32 0.050864 1 Pt dxy 15 -0.046495 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580095D-02
MO Center= 6.8D-01, -1.6D-05, 2.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224567 1 Pt dxy 62 0.805088 2 F py
26 -0.423881 1 Pt dxy 58 -0.397673 2 F py
20 -0.355394 1 Pt dxy 17 -0.259106 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048926 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765793D-02
MO Center= -1.4D-01, -1.1D-05, -1.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006427 1 Pt dyz 29 -0.596414 1 Pt dyz
23 -0.476413 1 Pt dyz 34 0.080262 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931006D-02
MO Center= -1.0D-01, 9.3D-06, 6.9D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017392 1 Pt dzz 34 0.968410 1 Pt dyy
28 -0.308148 1 Pt dyy 30 0.286947 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254081 1 Pt s
22 -0.218133 1 Pt dyy 61 0.217091 2 F px
35 -0.158870 1 Pt dyz 60 -0.155572 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, -1.5D-06, 9.5D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489447 2 F s 16 -2.492236 1 Pt px
56 -2.190377 2 F s 61 -1.605332 2 F px
31 -1.194386 1 Pt dxx 6 -1.079488 1 Pt s
4 -0.686492 1 Pt s 36 -0.442465 1 Pt dzz
34 -0.429697 1 Pt dyy 28 -0.287346 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457624D-01
MO Center= 7.3D-01, 5.5D-06, 2.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507380 1 Pt s 31 -2.287454 1 Pt dxx
60 2.130138 2 F s 16 -1.543970 1 Pt px
4 -1.124300 1 Pt s 61 0.748861 2 F px
30 -0.666271 1 Pt dzz 28 -0.650754 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, -1.3D-07, 3.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519823 1 Pt dxz 63 -1.853472 2 F pz
18 1.042912 1 Pt pz 27 -0.462498 1 Pt dxz
21 -0.294460 1 Pt dxz 59 0.265282 2 F pz
15 -0.184004 1 Pt pz 32 0.100685 1 Pt dxy
12 0.087648 1 Pt pz 62 -0.074059 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, -8.4D-07, 3.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554721 1 Pt dxy 62 -1.841402 2 F py
17 1.025545 1 Pt py 26 -0.496263 1 Pt dxy
20 -0.313970 1 Pt dxy 58 0.266766 2 F py
14 -0.178480 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094842D-01
MO Center= -2.9D-01, -3.2D-06, -4.9D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374437 1 Pt s 4 -7.965707 1 Pt s
6 6.683670 1 Pt s 34 -4.341330 1 Pt dyy
36 -4.354379 1 Pt dzz 31 -4.055941 1 Pt dxx
25 -3.676743 1 Pt dxx 28 -3.669692 1 Pt dyy
30 -3.664369 1 Pt dzz 3 0.885080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588192D-01
MO Center= -1.2D-01, -1.2D-06, 6.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698380 1 Pt py 11 -1.143701 1 Pt py
17 -0.691574 1 Pt py 45 -0.573801 1 Pt fyzz
43 -0.565022 1 Pt fyyy 38 -0.549383 1 Pt fxxy
32 0.315826 1 Pt dxy 8 -0.186916 1 Pt py
62 -0.184776 2 F py 15 -0.107815 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623743D-01
MO Center= -1.1D-01, 8.4D-07, 1.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697745 1 Pt pz 12 -1.143834 1 Pt pz
18 -0.678292 1 Pt pz 46 -0.579115 1 Pt fzzz
44 -0.564166 1 Pt fyyz 39 -0.514993 1 Pt fxxz
33 0.331354 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187061 1 Pt pz 14 0.107790 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634114D-01
MO Center= -7.5D-03, -3.3D-07, 3.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638697 2 F s 13 -3.728781 1 Pt px
31 -2.251604 1 Pt dxx 61 -1.724436 2 F px
16 -1.574459 1 Pt px 10 1.427544 1 Pt px
4 -1.126234 1 Pt s 56 -0.779874 2 F s
37 0.762349 1 Pt fxxx 28 -0.655305 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.000000 -0.000019 -0.000002 -0.000091
2 F 3.189117 0.000000 0.010000 0.000019 0.000002 0.000091
atom: 2 xyz: 3(-) wall time: 227.9 date: Sun Oct 17 16:32:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Caching 1-el integrals
Total DFT energy = -218.675503749322
One electron energy = -432.838620922303
Coulomb energy = 188.975417476774
Exchange-Corr. energy = -21.707573223220
Nuclear repulsion energy = 46.895272919427
Numeric. integr. density = 26.000006250164
Total iterative time = 4.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.634101D+00
MO Center= -1.4D-01, 1.5D-07, -7.5D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.493563 1 Pt px 7 0.456094 1 Pt px
13 0.106852 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.578204D+00
MO Center= -1.4D-01, 1.9D-07, 1.0D-05, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.492845 1 Pt py 8 0.455600 1 Pt py
14 0.108928 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.565958D+00
MO Center= -1.4D-01, -1.8D-07, 2.3D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492029 1 Pt pz 9 0.454813 1 Pt pz
15 0.109104 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.480219D+00
MO Center= 1.6D+00, 1.1D-07, -5.0D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.606219 2 F s 56 0.413525 2 F s
48 -0.197474 2 F s 47 -0.128720 2 F s
3 -0.092450 1 Pt s 10 -0.063082 1 Pt px
25 0.058979 1 Pt dxx 4 0.056142 1 Pt s
5 -0.054811 1 Pt s 19 0.052933 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-8.110998D-01
MO Center= 1.1D+00, -9.2D-07, -3.8D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.380536 1 Pt dxx 53 -0.365284 2 F px
57 -0.278261 2 F px 25 0.258974 1 Pt dxx
49 -0.246990 2 F px 24 -0.219851 1 Pt dzz
22 -0.190483 1 Pt dyy 3 -0.175756 1 Pt s
52 -0.133302 2 F s 56 -0.117383 2 F s
Vector 8 Occ=1.000000D+00 E=-7.705395D-01
MO Center= 1.0D+00, -1.3D-06, -3.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.692829 1 Pt dxy 54 0.366170 2 F py
26 0.352511 1 Pt dxy 58 0.305337 2 F py
50 0.250990 2 F py 32 0.070047 1 Pt dxy
71 -0.038264 2 F dxy 14 0.032391 1 Pt py
11 -0.029834 1 Pt py 21 -0.027681 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-7.458216D-01
MO Center= 1.0D+00, -3.4D-07, -3.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.679146 1 Pt dxz 55 0.362096 2 F pz
27 0.358606 1 Pt dxz 59 0.308673 2 F pz
51 0.248946 2 F pz 33 0.076645 1 Pt dxz
72 -0.038953 2 F dxz 15 0.037273 1 Pt pz
12 -0.032884 1 Pt pz 20 0.027135 1 Pt dxy
Vector 10 Occ=1.000000D+00 E=-6.502008D-01
MO Center= -1.3D-01, 9.2D-05, 1.7D-05, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.636020 1 Pt dzz 22 -0.562038 1 Pt dyy
30 0.342419 1 Pt dzz 28 -0.269050 1 Pt dyy
23 0.095887 1 Pt dyz 19 -0.086805 1 Pt dxx
36 0.083239 1 Pt dzz 34 -0.060633 1 Pt dyy
3 -0.056032 1 Pt s 29 0.048940 1 Pt dyz
Vector 11 Occ=1.000000D+00 E=-6.481034D-01
MO Center= 4.5D-01, -1.7D-04, -3.8D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.043350 1 Pt dxy 26 0.492992 1 Pt dxy
54 -0.299666 2 F py 58 -0.262611 2 F py
50 -0.206015 2 F py 32 0.111103 1 Pt dxy
14 -0.064082 1 Pt py 11 0.052365 1 Pt py
38 -0.045790 1 Pt fxxy 23 0.043621 1 Pt dyz
Vector 12 Occ=1.000000D+00 E=-6.469199D-01
MO Center= -1.4D-01, 8.9D-05, 2.2D-03, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.211625 1 Pt dyz 29 0.619959 1 Pt dyz
35 0.147558 1 Pt dyz 22 0.048450 1 Pt dyy
24 -0.048448 1 Pt dzz 20 -0.036877 1 Pt dxy
Vector 13 Occ=1.000000D+00 E=-6.200739D-01
MO Center= 4.4D-01, 3.8D-06, -1.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.032491 1 Pt dxz 27 0.504941 1 Pt dxz
55 -0.295712 2 F pz 59 -0.266672 2 F pz
51 -0.204084 2 F pz 33 0.124844 1 Pt dxz
15 -0.067865 1 Pt pz 12 0.054416 1 Pt pz
39 -0.042670 1 Pt fxxz 63 -0.042192 2 F pz
Vector 14 Occ=1.000000D+00 E=-6.130494D-01
MO Center= 2.1D-01, -1.1D-05, -1.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.568989 1 Pt dxx 3 0.354399 1 Pt s
22 -0.355142 1 Pt dyy 28 -0.269508 1 Pt dyy
53 0.212475 2 F px 57 0.200738 2 F px
2 -0.189427 1 Pt s 25 0.171918 1 Pt dxx
30 -0.170748 1 Pt dzz 24 -0.162768 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-4.145768D-01
MO Center= -5.7D-01, 5.6D-06, 1.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.675783 1 Pt s 3 -0.493416 1 Pt s
60 -0.316492 2 F s 2 0.287207 1 Pt s
31 0.247274 1 Pt dxx 6 0.225585 1 Pt s
19 0.211590 1 Pt dxx 25 0.199937 1 Pt dxx
57 0.195399 2 F px 53 0.181110 2 F px
Vector 16 Occ=0.000000D+00 E=-2.174032D-01
MO Center= -2.6D-01, 3.3D-06, 4.0D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.908911 1 Pt pz 15 0.479864 1 Pt pz
12 -0.338336 1 Pt pz 9 -0.111414 1 Pt pz
21 0.108263 1 Pt dxz 39 -0.094431 1 Pt fxxz
55 -0.087736 2 F pz 33 -0.077360 1 Pt dxz
44 -0.071978 1 Pt fyyz 46 -0.069216 1 Pt fzzz
Vector 17 Occ=0.000000D+00 E=-2.169736D-01
MO Center= -2.7D-01, -7.3D-06, 3.5D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.904643 1 Pt py 14 0.478906 1 Pt py
11 -0.338289 1 Pt py 8 -0.111623 1 Pt py
20 0.105786 1 Pt dxy 32 -0.088008 1 Pt dxy
38 -0.087029 1 Pt fxxy 54 -0.085651 2 F py
43 -0.070733 1 Pt fyyy 45 -0.068652 1 Pt fyzz
Vector 18 Occ=0.000000D+00 E=-1.504777D-01
MO Center= 7.5D-02, 3.2D-06, -7.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.210273 1 Pt px 6 0.628076 1 Pt s
60 -0.431753 2 F s 13 0.234097 1 Pt px
19 0.214056 1 Pt dxx 5 0.197719 1 Pt s
56 -0.197795 2 F s 10 -0.181280 1 Pt px
52 -0.174633 2 F s 4 -0.119207 1 Pt s
Vector 19 Occ=0.000000D+00 E=-9.128726D-02
MO Center= -7.7D-01, 8.4D-07, 1.8D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223666 1 Pt s 4 -2.013215 1 Pt s
31 -1.577213 1 Pt dxx 5 1.497670 1 Pt s
34 -1.390247 1 Pt dyy 36 -1.386171 1 Pt dzz
25 -1.068529 1 Pt dxx 28 -1.046767 1 Pt dyy
30 -1.048360 1 Pt dzz 3 0.687596 1 Pt s
Vector 20 Occ=0.000000D+00 E= 3.065469D-02
MO Center= 1.4D+00, -3.2D-06, -4.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.017043 1 Pt s 61 1.334788 2 F px
60 -1.273745 2 F s 31 1.113570 1 Pt dxx
16 0.999913 1 Pt px 4 -0.562313 1 Pt s
25 -0.533623 1 Pt dxx 36 -0.518864 1 Pt dzz
34 -0.374575 1 Pt dyy 56 -0.369287 2 F s
Vector 21 Occ=0.000000D+00 E= 4.323346D-02
MO Center= 5.6D-01, -8.4D-06, -2.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.333072 1 Pt dxy 62 0.710695 2 F py
26 -0.395013 1 Pt dxy 58 -0.365738 2 F py
20 -0.358231 1 Pt dxy 17 -0.220457 1 Pt py
54 -0.103609 2 F py 50 -0.097058 2 F py
33 -0.053261 1 Pt dxz 63 -0.028396 2 F pz
Vector 22 Occ=0.000000D+00 E= 4.603138D-02
MO Center= -1.3D-01, -5.6D-05, -1.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.008184 1 Pt dyy 36 -0.987049 1 Pt dzz
30 0.293448 1 Pt dzz 28 -0.282787 1 Pt dyy
22 -0.246223 1 Pt dyy 24 0.229142 1 Pt dzz
35 -0.159537 1 Pt dyz 5 -0.130579 1 Pt s
60 0.126639 2 F s 61 -0.121283 2 F px
Vector 23 Occ=0.000000D+00 E= 4.627255D-02
MO Center= -1.4D-01, -2.0D-04, -6.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.001198 1 Pt dyz 29 -0.579506 1 Pt dyz
23 -0.477162 1 Pt dyz 34 0.080030 1 Pt dyy
36 -0.080023 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 4.646954D-02
MO Center= 5.7D-01, 2.6D-04, -4.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.336609 1 Pt dxz 63 0.714715 2 F pz
27 -0.411205 1 Pt dxz 59 -0.374930 2 F pz
21 -0.359186 1 Pt dxz 18 -0.220922 1 Pt pz
55 -0.102873 2 F pz 51 -0.097568 2 F pz
32 0.053412 1 Pt dxy 62 0.028553 2 F py
Vector 25 Occ=0.000000D+00 E= 9.527112D-02
MO Center= 1.4D-01, -6.4D-06, -8.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.332545 2 F s 16 -2.429639 1 Pt px
56 -2.175440 2 F s 61 -1.570268 2 F px
31 -1.197496 1 Pt dxx 6 -0.879047 1 Pt s
4 -0.852250 1 Pt s 34 -0.566107 1 Pt dyy
36 -0.545618 1 Pt dzz 30 -0.363572 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 1.373329D-01
MO Center= 8.5D-01, -6.7D-07, -2.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.446470 1 Pt s 31 -2.219897 1 Pt dxx
60 2.198403 2 F s 16 -1.567845 1 Pt px
4 -1.077900 1 Pt s 61 0.771572 2 F px
28 -0.630436 1 Pt dyy 30 -0.622775 1 Pt dzz
6 -0.467138 1 Pt s 57 -0.353108 2 F px
Vector 27 Occ=0.000000D+00 E= 1.510292D-01
MO Center= 9.8D-01, 6.4D-06, -3.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.468808 1 Pt dxy 62 -1.861998 2 F py
17 1.056599 1 Pt py 26 -0.426376 1 Pt dxy
20 -0.283755 1 Pt dxy 58 0.263274 2 F py
14 -0.224195 1 Pt py 11 0.105645 1 Pt py
33 -0.098644 1 Pt dxz 63 0.074398 2 F pz
Vector 28 Occ=0.000000D+00 E= 1.532972D-01
MO Center= 9.8D-01, 4.4D-06, -3.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.477731 1 Pt dxz 63 -1.866234 2 F pz
18 1.052557 1 Pt pz 27 -0.442182 1 Pt dxz
21 -0.285640 1 Pt dxz 59 0.270461 2 F pz
15 -0.222960 1 Pt pz 12 0.105383 1 Pt pz
32 0.099002 1 Pt dxy 62 -0.074568 2 F py
Vector 29 Occ=0.000000D+00 E= 1.974618D-01
MO Center= -2.8D-01, -9.1D-07, 3.8D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.003700 1 Pt s 4 -7.755055 1 Pt s
6 6.739000 1 Pt s 34 -4.303041 1 Pt dyy
36 -4.295895 1 Pt dzz 31 -4.037697 1 Pt dxx
25 -3.579878 1 Pt dxx 28 -3.584318 1 Pt dyy
30 -3.587029 1 Pt dzz 3 0.847292 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.355559D-01
MO Center= -9.5D-02, 1.1D-06, -1.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.668859 1 Pt pz 12 -1.132902 1 Pt pz
18 -0.691192 1 Pt pz 44 -0.557258 1 Pt fyyz
39 -0.550122 1 Pt fxxz 46 -0.550491 1 Pt fzzz
33 0.345252 1 Pt dxz 63 -0.228628 2 F pz
9 -0.186956 1 Pt pz 14 0.106609 1 Pt py
Vector 31 Occ=0.000000D+00 E= 2.359365D-01
MO Center= -9.1D-02, -1.3D-06, -1.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.661950 1 Pt py 11 -1.130460 1 Pt py
17 -0.687655 1 Pt py 43 -0.554043 1 Pt fyyy
45 -0.549342 1 Pt fyzz 38 -0.529495 1 Pt fxxy
32 0.351136 1 Pt dxy 62 -0.234960 2 F py
8 -0.186990 1 Pt py 15 -0.106332 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 5.429082D-01
MO Center= 1.3D-02, 2.0D-07, -4.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.716500 2 F s 13 -3.681864 1 Pt px
31 -2.228824 1 Pt dxx 61 -1.764330 2 F px
16 -1.606378 1 Pt px 10 1.408610 1 Pt px
4 -1.014351 1 Pt s 56 -0.803926 2 F s
37 0.751312 1 Pt fxxx 30 -0.590421 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-2.550817D+00
MO Center= -1.3D-01, -1.1D-07, -2.4D-05, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491200 1 Pt px 7 0.455616 1 Pt px
13 0.112723 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.529147D+00
MO Center= -1.4D-01, 1.3D-07, 9.7D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494779 1 Pt pz 9 0.457514 1 Pt pz
15 0.110724 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.528569D+00
MO Center= -1.4D-01, 1.3D-07, 8.7D-06, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493847 1 Pt py 8 0.457372 1 Pt py
14 0.112559 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.446772D+00
MO Center= 1.6D+00, -5.0D-07, -5.0D-03, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.596378 2 F s 56 0.420763 2 F s
48 -0.195632 2 F s 47 -0.127623 2 F s
3 -0.093028 1 Pt s 10 -0.067576 1 Pt px
25 0.061413 1 Pt dxx 5 -0.059116 1 Pt s
4 0.056299 1 Pt s 19 0.052010 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-7.666557D-01
MO Center= 1.3D+00, 2.4D-06, -4.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.381376 2 F px 57 0.307332 2 F px
19 -0.303992 1 Pt dxx 49 0.257783 2 F px
25 -0.246983 1 Pt dxx 3 0.208982 1 Pt s
22 0.207596 1 Pt dyy 52 0.136888 2 F s
24 0.133468 1 Pt dzz 4 -0.120684 1 Pt s
Vector 8 Occ=1.000000D+00 E=-7.305941D-01
MO Center= 1.1D+00, 2.5D-07, -3.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.633799 1 Pt dxz 55 0.370708 2 F pz
27 0.336878 1 Pt dxz 59 0.323246 2 F pz
51 0.255431 2 F pz 33 0.075750 1 Pt dxz
72 -0.040620 2 F dxz 15 0.035282 1 Pt pz
12 -0.033377 1 Pt pz 39 0.030035 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-6.922632D-01
MO Center= 1.2D+00, 1.5D-06, -4.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.528805 1 Pt dxy 54 0.383557 2 F py
58 0.349176 2 F py 26 0.301860 1 Pt dxy
50 0.263157 2 F py 32 0.076507 1 Pt dxy
14 0.061951 1 Pt py 11 -0.050002 1 Pt py
71 -0.047052 2 F dxy 38 0.042048 1 Pt fxxy
Vector 10 Occ=1.000000D+00 E=-6.094750D-01
MO Center= -1.4D-01, 1.4D-05, 1.3D-04, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.214795 1 Pt dyz 29 0.608321 1 Pt dyz
35 0.164434 1 Pt dyz 22 0.048645 1 Pt dyy
24 -0.048638 1 Pt dzz
Vector 11 Occ=1.000000D+00 E=-6.075533D-01
MO Center= -1.0D-01, -2.2D-05, -4.2D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.650849 1 Pt dyy 24 -0.516186 1 Pt dzz
28 0.352806 1 Pt dyy 30 -0.232473 1 Pt dzz
19 -0.145437 1 Pt dxx 34 0.100872 1 Pt dyy
3 -0.099518 1 Pt s 23 -0.093464 1 Pt dyz
53 -0.068110 2 F px 57 -0.067039 2 F px
Vector 12 Occ=1.000000D+00 E=-5.991274D-01
MO Center= 3.7D-01, -3.1D-07, -1.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.055860 1 Pt dxz 27 0.519067 1 Pt dxz
55 -0.279669 2 F pz 59 -0.255351 2 F pz
51 -0.193015 2 F pz 33 0.138984 1 Pt dxz
15 -0.064747 1 Pt pz 12 0.052082 1 Pt pz
63 -0.046904 2 F pz 20 0.042186 1 Pt dxy
Vector 13 Occ=0.000000D+00 E=-4.733747D-01
MO Center= 2.3D-01, 1.4D-06, -1.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.076578 1 Pt dxy 26 0.556424 1 Pt dxy
54 -0.244723 2 F py 58 -0.234326 2 F py
32 0.191180 1 Pt dxy 50 -0.168269 2 F py
62 -0.060762 2 F py 14 -0.058787 1 Pt py
11 0.050434 1 Pt py 21 -0.043013 1 Pt dxz
Vector 14 Occ=0.000000D+00 E=-4.625155D-01
MO Center= 3.2D-03, 1.5D-05, -1.5D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.521651 1 Pt dxx 24 -0.403113 1 Pt dzz
3 0.368502 1 Pt s 30 -0.277290 1 Pt dzz
5 -0.271179 1 Pt s 2 -0.213796 1 Pt s
25 0.194308 1 Pt dxx 57 0.132140 2 F px
53 0.126813 2 F px 28 -0.117185 1 Pt dyy
Vector 15 Occ=0.000000D+00 E=-3.807139D-01
MO Center= -5.8D-01, -1.4D-05, 9.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671652 1 Pt s 3 -0.402364 1 Pt s
60 -0.339579 2 F s 19 0.293724 1 Pt dxx
31 0.279232 1 Pt dxx 6 0.262016 1 Pt s
2 0.242487 1 Pt s 57 0.216649 2 F px
25 0.213166 1 Pt dxx 53 0.195135 2 F px
Vector 16 Occ=0.000000D+00 E=-2.002204D-01
MO Center= -2.5D-01, -5.4D-06, 3.1D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.932115 1 Pt py 14 0.411404 1 Pt py
11 -0.306251 1 Pt py 20 0.118734 1 Pt dxy
8 -0.104339 1 Pt py 54 -0.097103 2 F py
58 -0.081588 2 F py 38 -0.078797 1 Pt fxxy
62 -0.073619 2 F py 50 -0.063994 2 F py
Vector 17 Occ=0.000000D+00 E=-1.985542D-01
MO Center= -2.7D-01, -5.1D-06, 2.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.926555 1 Pt pz 15 0.400937 1 Pt pz
12 -0.302311 1 Pt pz 21 0.115044 1 Pt dxz
9 -0.103876 1 Pt pz 33 -0.103311 1 Pt dxz
55 -0.088468 2 F pz 59 -0.068743 2 F pz
46 -0.061321 1 Pt fzzz 39 -0.060280 1 Pt fxxz
Vector 18 Occ=0.000000D+00 E=-1.387782D-01
MO Center= 2.2D-01, 4.3D-06, -9.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.284485 1 Pt px 6 0.766834 1 Pt s
60 -0.556218 2 F s 5 0.281190 1 Pt s
19 0.227395 1 Pt dxx 13 0.205688 1 Pt px
56 -0.194598 2 F s 52 -0.181284 2 F s
4 -0.169149 1 Pt s 10 -0.159905 1 Pt px
Vector 19 Occ=0.000000D+00 E=-8.276141D-02
MO Center= -8.3D-01, 4.5D-06, 2.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.341032 1 Pt s 4 -2.134462 1 Pt s
5 1.690558 1 Pt s 31 -1.672600 1 Pt dxx
34 -1.479811 1 Pt dyy 36 -1.485391 1 Pt dzz
25 -1.135240 1 Pt dxx 28 -1.111380 1 Pt dyy
30 -1.110262 1 Pt dzz 3 0.705908 1 Pt s
Vector 20 Occ=0.000000D+00 E= 4.162935D-02
MO Center= 1.5D+00, -3.5D-05, -5.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.050739 1 Pt s 61 1.334931 2 F px
60 -1.068461 2 F s 31 1.033018 1 Pt dxx
16 0.838863 1 Pt px 4 -0.576664 1 Pt s
34 -0.561509 1 Pt dyy 25 -0.558097 1 Pt dxx
56 -0.398937 2 F s 57 -0.309523 2 F px
Vector 21 Occ=0.000000D+00 E= 5.162430D-02
MO Center= 6.4D-01, 2.2D-05, -1.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.273045 1 Pt dxz 63 0.764213 2 F pz
27 -0.409801 1 Pt dxz 59 -0.384811 2 F pz
21 -0.349317 1 Pt dxz 18 -0.234637 1 Pt pz
55 -0.105466 2 F pz 51 -0.099790 2 F pz
32 0.050864 1 Pt dxy 15 -0.046495 1 Pt pz
Vector 22 Occ=0.000000D+00 E= 5.580095D-02
MO Center= 6.8D-01, 1.6D-05, -2.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.224567 1 Pt dxy 62 0.805088 2 F py
26 -0.423881 1 Pt dxy 58 -0.397673 2 F py
20 -0.355394 1 Pt dxy 17 -0.259106 1 Pt py
54 -0.107154 2 F py 50 -0.101077 2 F py
14 -0.054873 1 Pt py 33 -0.048926 1 Pt dxz
Vector 23 Occ=0.000000D+00 E= 5.765793D-02
MO Center= -1.4D-01, 1.1D-05, 1.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.006427 1 Pt dyz 29 -0.596414 1 Pt dyz
23 -0.476413 1 Pt dyz 34 0.080262 1 Pt dyy
36 -0.080259 1 Pt dzz
Vector 24 Occ=0.000000D+00 E= 5.931006D-02
MO Center= -1.0D-01, -9.3D-06, -6.9D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -1.017392 1 Pt dzz 34 0.968410 1 Pt dyy
28 -0.308148 1 Pt dyy 30 0.286947 1 Pt dzz
24 0.256418 1 Pt dzz 5 0.254081 1 Pt s
22 -0.218133 1 Pt dyy 61 0.217091 2 F px
35 -0.158870 1 Pt dyz 60 -0.155572 2 F s
Vector 25 Occ=0.000000D+00 E= 1.046187D-01
MO Center= 2.1D-01, 1.5D-06, -9.5D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.489447 2 F s 16 -2.492236 1 Pt px
56 -2.190377 2 F s 61 -1.605332 2 F px
31 -1.194386 1 Pt dxx 6 -1.079488 1 Pt s
4 -0.686492 1 Pt s 36 -0.442465 1 Pt dzz
34 -0.429697 1 Pt dyy 28 -0.287346 1 Pt dyy
Vector 26 Occ=0.000000D+00 E= 1.457624D-01
MO Center= 7.3D-01, -5.5D-06, -2.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.507380 1 Pt s 31 -2.287454 1 Pt dxx
60 2.130138 2 F s 16 -1.543970 1 Pt px
4 -1.124300 1 Pt s 61 0.748861 2 F px
30 -0.666271 1 Pt dzz 28 -0.650754 1 Pt dyy
6 -0.385727 1 Pt s 57 -0.334789 2 F px
Vector 27 Occ=0.000000D+00 E= 1.579457D-01
MO Center= 9.3D-01, 1.3D-07, -3.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519823 1 Pt dxz 63 -1.853472 2 F pz
18 1.042912 1 Pt pz 27 -0.462498 1 Pt dxz
21 -0.294460 1 Pt dxz 59 0.265282 2 F pz
15 -0.184004 1 Pt pz 32 0.100685 1 Pt dxy
12 0.087648 1 Pt pz 62 -0.074059 2 F py
Vector 28 Occ=0.000000D+00 E= 1.622845D-01
MO Center= 8.9D-01, 8.4D-07, -3.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.554721 1 Pt dxy 62 -1.841402 2 F py
17 1.025545 1 Pt py 26 -0.496263 1 Pt dxy
20 -0.313970 1 Pt dxy 58 0.266766 2 F py
14 -0.178480 1 Pt py 33 -0.102077 1 Pt dxz
11 0.085671 1 Pt py 63 0.073576 2 F pz
Vector 29 Occ=0.000000D+00 E= 2.094842D-01
MO Center= -2.9D-01, 3.2D-06, 4.9D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.374437 1 Pt s 4 -7.965707 1 Pt s
6 6.683670 1 Pt s 34 -4.341330 1 Pt dyy
36 -4.354379 1 Pt dzz 31 -4.055941 1 Pt dxx
25 -3.676743 1 Pt dxx 28 -3.669692 1 Pt dyy
30 -3.664369 1 Pt dzz 3 0.885080 1 Pt s
Vector 30 Occ=0.000000D+00 E= 2.588192D-01
MO Center= -1.2D-01, 1.2D-06, -6.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698380 1 Pt py 11 -1.143701 1 Pt py
17 -0.691574 1 Pt py 45 -0.573801 1 Pt fyzz
43 -0.565022 1 Pt fyyy 38 -0.549383 1 Pt fxxy
32 0.315826 1 Pt dxy 8 -0.186916 1 Pt py
62 -0.184776 2 F py 15 -0.107815 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 2.623743D-01
MO Center= -1.1D-01, -8.4D-07, -1.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.697745 1 Pt pz 12 -1.143834 1 Pt pz
18 -0.678292 1 Pt pz 46 -0.579115 1 Pt fzzz
44 -0.564166 1 Pt fyyz 39 -0.514993 1 Pt fxxz
33 0.331354 1 Pt dxz 63 -0.202632 2 F pz
9 -0.187061 1 Pt pz 14 0.107790 1 Pt py
Vector 32 Occ=0.000000D+00 E= 5.634114D-01
MO Center= -7.5D-03, 3.3D-07, -3.8D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.638697 2 F s 13 -3.728781 1 Pt px
31 -2.251604 1 Pt dxx 61 -1.724436 2 F px
16 -1.574459 1 Pt px 10 1.427544 1 Pt px
4 -1.126234 1 Pt s 56 -0.779874 2 F s
37 0.762349 1 Pt fxxx 28 -0.655305 1 Pt dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pt -0.265374 0.000000 0.000000 -0.000019 0.000002 0.000091
2 F 3.189117 0.000000 -0.010000 0.000019 -0.000002 -0.000091
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.3059 -0.0000 -0.0000 -0.3059 0.0000 0.0000
2 -0.0000 0.0030 0.0002 0.0000 -0.0030 -0.0002
3 -0.0000 0.0002 0.0091 0.0000 -0.0002 -0.0091
4 -0.3059 0.0000 0.0000 0.3059 -0.0000 -0.0000
5 0.0000 -0.0030 -0.0002 -0.0000 0.0030 0.0002
6 0.0000 -0.0002 -0.0091 -0.0000 0.0002 0.0091
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-130535-perm/dft-pbe0-130535.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-130535-perm/dft-pbe0-130535.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Pt 1 -2.6537425D-01 1.3877788D-17 0.0000000D+00 1.9496480D+02
F 2 3.1891172D+00 1.3877788D-17 0.0000000D+00 1.8998400D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.56906D+00
2 -1.02221D-05 1.52513D-02
3 -1.01874D-05 1.16309D-03 4.67206D-02
4 -5.02644D+00 1.92411D-06 2.02930D-06 1.61020D+01
5 6.35918D-05 -4.88570D-02 -3.80905D-03 -1.04939D-04 1.56512D-01
6 6.32407D-05 -3.64275D-03 -1.49668D-01 -1.04545D-04 1.19358D-02 4.79455D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.04 -0.02 -0.02 67.28 117.97 683.34
1 0.03886 0.05487 0.01234 0.00001 0.00000 -0.02134
2 -0.00041 0.01528 -0.06663 -0.02133 -0.00078 0.00000
3 -0.05624 0.03780 0.00902 0.00075 -0.02133 0.00000
4 0.03886 0.05487 0.01234 0.00001 0.00001 0.21900
5 -0.00053 0.01531 -0.06663 0.21885 0.00809 -0.00000
6 -0.05625 0.03778 0.00906 -0.00811 0.21885 -0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:6.0185D-36
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.56906D+00
2 -5.43068D-22 0.00000D+00
3 -1.08614D-21 0.00000D+00 0.00000D+00
4 -5.02644D+00 2.17462D-21 8.69849D-22 1.61020D+01
5 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00
6 0.00000D+00 0.00000D+00 -2.85032D-17 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.04135986 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 206.586722553019 0.000000000000
0.000000000000 0.000000000000 206.586722553019
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.291404 cm-1 ( 0.419256 K)
C= 0.291404 cm-1 ( 0.419256 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.976 kcal/mol ( 0.001556 au)
Thermal correction to Energy = 2.532 kcal/mol ( 0.004035 au)
Thermal correction to Enthalpy = 3.124 kcal/mol ( 0.004979 au)
Total Entropy = 57.323 cal/mol-K
- Translational = 41.966 cal/mol-K (mol. weight = 213.9632)
- Rotational = 15.030 cal/mol-K (symmetry # = 1)
- Vibrational = 0.326 cal/mol-K
Cv (constant volume heat capacity) = 5.827 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.861 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 683.34
1 0.00000 0.06836 0.00000 0.00000 0.00000 -0.02134
2 0.00000 0.00000 0.07162 0.00000 0.00000 0.00000
3 0.05064 0.00000 0.00000 0.00000 0.05064 0.00000
4 0.00000 0.06836 0.00000 0.00000 0.00000 0.21900
5 0.00000 0.00000 0.00000 0.22943 0.00000 0.00000
6 0.16223 0.00000 0.00000 0.00000 -0.16223 0.00000
vib:animation F
Task times cpu: 105.4s wall: 119.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Pt Def2-TZVP 14 46 6s4p3d1f
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 18.000 2.223
2 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.26537425 0.00000000 0.00000000 2.223
2 3.18911724 0.00000000 0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 64, 0 ) 0
number of -cosmo- surface points = 176
molecular surface = 64.632 angstrom**2
molecular volume = 44.656 angstrom**3
G(cav/disp) = 1.183 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 14
Beta electrons : 12
Charge : 1
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pt 1.35 123 8.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 18.000 2.223
2 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.26537425 0.00000000 0.00000000 2.223
2 3.18911724 0.00000000 0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 64, 0 ) 0
number of -cosmo- surface points = 176
molecular surface = 64.632 angstrom**2
molecular volume = 44.656 angstrom**3
G(cav/disp) = 1.183 kcal/mol
...... end of -cosmo- initialization ......
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=F1Pt1 charge=1 mult=3
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.6755039743 9.06D-05 4.77D-05 209.6
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -218.7985368431 9.38D-02 3.79D-02 210.2
2 -218.8010539904 3.16D-02 1.66D-02 213.7
3 -218.8014437600 1.26D-02 6.82D-03 218.1
4 -218.8015023444 4.94D-03 2.60D-03 223.4
5 -218.8015091150 1.96D-03 9.77D-04 229.4
6 -218.8015091278 8.03D-04 3.71D-04 234.5
7 -218.8015086706 3.51D-04 1.48D-04 238.8
Total DFT energy = -218.801508670644
One electron energy = -427.324940947909
Coulomb energy = 189.009460624443
Exchange-Corr. energy = -21.722011489174
Nuclear repulsion energy = 46.895469404656
COSMO energy = -5.659486262662
Numeric. integr. density = 26.000006232324
Total iterative time = 30.0s
COSMO solvation results
-----------------------
gas phase energy = -218.675503974327
sol phase energy = -218.801508670644
(electrostatic) solvation energy = 0.126004696317 ( 79.07 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.484562D+01
MO Center= 1.7D+00, 8.1D-14, -8.8D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548703 2 F s 48 0.468015 2 F s
Vector 2 Occ=1.000000D+00 E=-4.139795D+00
MO Center= -1.4D-01, 8.0D-12, 9.1D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.001927 1 Pt s 2 -0.899354 1 Pt s
4 0.359981 1 Pt s 1 0.304645 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.420772D+00
MO Center= -1.4D-01, 1.1D-11, 1.1D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.494347 1 Pt px 7 0.456270 1 Pt px
13 0.105262 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.363811D+00
MO Center= -1.4D-01, -9.6D-13, 5.3D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.493602 1 Pt py 8 0.455816 1 Pt py
14 0.107518 1 Pt py
Vector 5 Occ=1.000000D+00 E=-2.352185D+00
MO Center= -1.4D-01, 4.5D-12, 4.9D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.492836 1 Pt pz 9 0.454990 1 Pt pz
15 0.107424 1 Pt pz
Vector 6 Occ=1.000000D+00 E=-1.268413D+00
MO Center= 1.6D+00, 2.4D-10, 2.1D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.601405 2 F s 56 0.418724 2 F s
48 -0.196885 2 F s 47 -0.128361 2 F s
3 -0.092033 1 Pt s 10 -0.063130 1 Pt px
25 0.059309 1 Pt dxx 5 -0.058482 1 Pt s
4 0.058142 1 Pt s 19 0.052137 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-6.027231D-01
MO Center= 1.2D+00, 9.0D-11, 7.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.369063 1 Pt dxx 53 -0.367142 2 F px
57 -0.292512 2 F px 25 0.248743 1 Pt dxx
49 -0.249092 2 F px 24 -0.216620 1 Pt dzz
22 -0.184467 1 Pt dyy 3 -0.178979 1 Pt s
52 -0.123440 2 F s 4 0.112702 1 Pt s
Vector 8 Occ=1.000000D+00 E=-5.568072D-01
MO Center= 1.1D+00, -6.3D-10, 4.0D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.688432 1 Pt dxy 54 0.363792 2 F py
26 0.345316 1 Pt dxy 58 0.310747 2 F py
50 0.249816 2 F py 32 0.057753 1 Pt dxy
71 -0.035542 2 F dxy 14 0.034047 1 Pt py
11 -0.032425 1 Pt py 21 -0.027388 1 Pt dxz
Vector 9 Occ=1.000000D+00 E=-5.357441D-01
MO Center= 1.1D+00, -8.9D-12, -6.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.642893 1 Pt dxz 55 0.369054 2 F pz
27 0.336087 1 Pt dxz 59 0.321185 2 F pz
51 0.254064 2 F pz 33 0.060186 1 Pt dxz
15 0.038577 1 Pt pz 72 -0.036150 2 F dxz
12 -0.035798 1 Pt pz 39 0.028985 1 Pt fxxz
Vector 10 Occ=1.000000D+00 E=-4.335081D-01
MO Center= -1.2D-01, -4.3D-09, 1.1D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.645848 1 Pt dzz 22 -0.552786 1 Pt dyy
30 0.346712 1 Pt dzz 28 -0.256129 1 Pt dyy
19 -0.108301 1 Pt dxx 23 0.098519 1 Pt dyz
36 0.080598 1 Pt dzz 3 -0.066063 1 Pt s
34 -0.056286 1 Pt dyy 53 -0.051584 2 F px
Vector 11 Occ=1.000000D+00 E=-4.326611D-01
MO Center= 4.4D-01, 4.5D-09, -8.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.057572 1 Pt dxy 26 0.493001 1 Pt dxy
54 -0.294076 2 F py 58 -0.261910 2 F py
50 -0.202240 2 F py 32 0.106965 1 Pt dxy
14 -0.046455 1 Pt py 62 -0.045454 2 F py
11 0.043877 1 Pt py 38 -0.043905 1 Pt fxxy
Vector 12 Occ=1.000000D+00 E=-4.293324D-01
MO Center= -1.4D-01, -3.5D-11, 6.4D-10, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.218979 1 Pt dyz 29 0.615150 1 Pt dyz
35 0.143230 1 Pt dyz 24 -0.050232 1 Pt dzz
22 0.049852 1 Pt dyy 30 -0.025433 1 Pt dzz
28 0.025063 1 Pt dyy
Vector 13 Occ=1.000000D+00 E=-4.058193D-01
MO Center= 3.8D-01, 6.7D-11, 3.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.064918 1 Pt dxz 27 0.516488 1 Pt dxz
55 -0.279637 2 F pz 59 -0.255479 2 F pz
51 -0.192961 2 F pz 33 0.122956 1 Pt dxz
63 -0.050696 2 F pz 15 -0.046810 1 Pt pz
12 0.043709 1 Pt pz 20 0.042366 1 Pt dxy
Vector 14 Occ=1.000000D+00 E=-3.963130D-01
MO Center= 1.9D-01, 7.7D-11, 4.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.583028 1 Pt dxx 22 -0.381182 1 Pt dyy
3 0.339883 1 Pt s 28 -0.283204 1 Pt dyy
53 0.205842 2 F px 57 0.198412 2 F px
2 -0.179619 1 Pt s 25 0.172914 1 Pt dxx
30 -0.166318 1 Pt dzz 24 -0.150264 1 Pt dzz
Vector 15 Occ=0.000000D+00 E=-1.844719D-01
MO Center= -5.1D-01, -1.3D-09, -1.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.701744 1 Pt s 3 -0.502736 1 Pt s
6 0.391534 1 Pt s 2 0.297668 1 Pt s
60 -0.234127 2 F s 19 0.217921 1 Pt dxx
57 0.192299 2 F px 25 0.183660 1 Pt dxx
53 0.174016 2 F px 10 0.159728 1 Pt px
Vector 16 Occ=0.000000D+00 E=-6.176451D-03
MO Center= -2.1D-01, -3.6D-09, 1.1D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.944086 1 Pt py 14 0.376183 1 Pt py
11 -0.299034 1 Pt py 8 -0.107325 1 Pt py
54 -0.085950 2 F py 20 0.076902 1 Pt dxy
58 -0.074584 2 F py 62 -0.072442 2 F py
38 -0.058773 1 Pt fxxy 50 -0.057399 2 F py
Vector 17 Occ=0.000000D+00 E=-5.897031D-03
MO Center= -2.0D-01, -9.3D-11, -4.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.945557 1 Pt pz 15 0.380657 1 Pt pz
12 -0.300760 1 Pt pz 9 -0.107490 1 Pt pz
55 -0.087339 2 F pz 21 0.079117 1 Pt dxz
59 -0.078657 2 F pz 63 -0.077316 2 F pz
39 -0.066378 1 Pt fxxz 51 -0.058671 2 F pz
Vector 18 Occ=0.000000D+00 E= 4.182901D-02
MO Center= 8.2D-01, 7.1D-09, 7.3D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.961640 1 Pt s 16 1.417536 1 Pt px
5 1.139713 1 Pt s 60 -0.938103 2 F s
4 -0.834610 1 Pt s 34 -0.537096 1 Pt dyy
36 -0.534568 1 Pt dzz 28 -0.416907 1 Pt dyy
30 -0.414976 1 Pt dzz 25 -0.393064 1 Pt dxx
Vector 19 Occ=0.000000D+00 E= 8.180854D-02
MO Center= -1.3D+00, -1.8D-09, -1.8D-09, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.628604 1 Pt s 5 3.075366 1 Pt s
4 -2.926183 1 Pt s 31 -2.060566 1 Pt dxx
34 -1.827365 1 Pt dyy 36 -1.830030 1 Pt dzz
25 -1.505852 1 Pt dxx 28 -1.468036 1 Pt dyy
30 -1.468199 1 Pt dzz 3 0.827606 1 Pt s
Vector 20 Occ=0.000000D+00 E= 2.000316D-01
MO Center= 1.9D+00, -8.2D-12, -3.0D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.366429 1 Pt s 61 1.504732 2 F px
4 -0.636251 1 Pt s 31 0.589545 1 Pt dxx
25 -0.524877 1 Pt dxx 60 -0.514800 2 F s
57 -0.403259 2 F px 56 -0.344213 2 F s
16 0.312037 1 Pt px 28 -0.279531 1 Pt dyy
Vector 21 Occ=0.000000D+00 E= 2.352604D-01
MO Center= 1.2D+00, -9.4D-10, 2.9D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.233939 2 F py 32 0.559409 1 Pt dxy
17 -0.509480 1 Pt py 58 -0.451414 2 F py
20 -0.258548 1 Pt dxy 26 -0.247819 1 Pt dxy
50 -0.111008 2 F py 54 -0.111327 2 F py
14 -0.091730 1 Pt py 63 -0.049487 2 F pz
Vector 22 Occ=0.000000D+00 E= 2.373933D-01
MO Center= 1.2D+00, -4.8D-11, -1.0D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.251917 2 F pz 33 0.535168 1 Pt dxz
18 -0.515269 1 Pt pz 59 -0.460675 2 F pz
21 -0.255858 1 Pt dxz 27 -0.254448 1 Pt dxz
51 -0.112155 2 F pz 55 -0.111812 2 F pz
15 -0.094591 1 Pt pz 62 0.050153 2 F py
Vector 23 Occ=0.000000D+00 E= 2.632159D-01
MO Center= -1.4D-01, 1.2D-11, 2.1D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.015328 1 Pt dyz 29 -0.594379 1 Pt dyz
23 -0.463553 1 Pt dyz
Vector 24 Occ=0.000000D+00 E= 2.647851D-01
MO Center= -1.4D-01, 1.0D-10, -3.4D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.011382 1 Pt dyy 36 -1.002325 1 Pt dzz
30 0.307544 1 Pt dzz 28 -0.282508 1 Pt dyy
22 -0.233127 1 Pt dyy 24 0.230000 1 Pt dzz
60 -0.103464 2 F s 16 0.054673 1 Pt px
31 0.041801 1 Pt dxx 5 -0.039906 1 Pt s
Vector 25 Occ=0.000000D+00 E= 2.777257D-01
MO Center= 2.6D-01, 1.2D-09, 1.2D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.923854 2 F s 16 -2.749734 1 Pt px
56 -2.169599 2 F s 31 -1.507952 1 Pt dxx
61 -1.484656 2 F px 6 -1.370766 1 Pt s
4 -0.514889 1 Pt s 5 -0.308802 1 Pt s
28 -0.255515 1 Pt dyy 30 -0.245075 1 Pt dzz
Vector 26 Occ=0.000000D+00 E= 3.375377D-01
MO Center= 1.2D-01, -4.6D-11, -6.7D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.999740 1 Pt dxx 5 -1.665836 1 Pt s
16 1.090378 1 Pt px 60 -1.069830 2 F s
61 -0.780610 2 F px 56 -0.716119 2 F s
4 0.606342 1 Pt s 34 -0.451620 1 Pt dyy
28 0.434345 1 Pt dyy 36 -0.430622 1 Pt dzz
Vector 27 Occ=0.000000D+00 E= 3.414511D-01
MO Center= 3.3D-01, -2.8D-10, -2.7D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.761112 1 Pt dxy 62 -1.596789 2 F py
17 0.921848 1 Pt py 26 -0.537262 1 Pt dxy
20 -0.361257 1 Pt dxy 14 -0.228391 1 Pt py
58 0.171100 2 F py 33 -0.109794 1 Pt dxz
11 0.108275 1 Pt py 45 0.065104 1 Pt fyzz
Vector 28 Occ=0.000000D+00 E= 3.437916D-01
MO Center= 3.1D-01, -3.7D-11, -2.2D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.776402 1 Pt dxz 63 -1.588016 2 F pz
18 0.912530 1 Pt pz 27 -0.559680 1 Pt dxz
21 -0.366070 1 Pt dxz 15 -0.216936 1 Pt pz
59 0.170116 2 F pz 32 0.110376 1 Pt dxy
12 0.103255 1 Pt pz 62 -0.063154 2 F py
Vector 29 Occ=0.000000D+00 E= 3.826603D-01
MO Center= -3.3D-01, 5.6D-12, 2.3D-12, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.481646 1 Pt s 4 -8.401306 1 Pt s
6 6.380348 1 Pt s 34 -4.396396 1 Pt dyy
36 -4.396203 1 Pt dzz 31 -4.213201 1 Pt dxx
25 -3.926642 1 Pt dxx 28 -3.936385 1 Pt dyy
30 -3.937427 1 Pt dzz 3 0.926415 1 Pt s
Vector 30 Occ=0.000000D+00 E= 4.460264D-01
MO Center= -1.4D-01, 2.4D-11, 3.3D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.686223 1 Pt pz 12 -1.142999 1 Pt pz
18 -0.696556 1 Pt pz 44 -0.563094 1 Pt fyyz
39 -0.555150 1 Pt fxxz 46 -0.555613 1 Pt fzzz
33 0.342077 1 Pt dxz 9 -0.189652 1 Pt pz
63 -0.162324 2 F pz 14 0.099750 1 Pt py
Vector 31 Occ=0.000000D+00 E= 4.463273D-01
MO Center= -1.3D-01, 2.0D-10, 6.4D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.679932 1 Pt py 11 -1.140676 1 Pt py
17 -0.688100 1 Pt py 43 -0.560247 1 Pt fyyy
45 -0.554724 1 Pt fyzz 38 -0.534032 1 Pt fxxy
32 0.355916 1 Pt dxy 8 -0.189614 1 Pt py
62 -0.176378 2 F py 15 -0.099474 1 Pt pz
Vector 32 Occ=0.000000D+00 E= 7.561665D-01
MO Center= -8.1D-02, 2.0D-10, 2.0D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.522419 2 F s 13 -3.682781 1 Pt px
31 -2.371718 1 Pt dxx 61 -1.680811 2 F px
16 -1.510458 1 Pt px 4 -1.424095 1 Pt s
10 1.413921 1 Pt px 5 0.871640 1 Pt s
28 -0.804409 1 Pt dyy 30 -0.806819 1 Pt dzz
Vector 33 Occ=0.000000D+00 E= 1.011741D+00
MO Center= -1.5D-04, -1.6D-09, -1.6D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.393385 1 Pt s 4 -18.964524 1 Pt s
25 -10.081755 1 Pt dxx 28 -9.799530 1 Pt dyy
30 -9.788426 1 Pt dzz 31 -5.597584 1 Pt dxx
34 -5.564065 1 Pt dyy 36 -5.569940 1 Pt dzz
6 5.169070 1 Pt s 3 3.881266 1 Pt s
Vector 34 Occ=0.000000D+00 E= 1.098613D+00
MO Center= 6.9D-01, -2.9D-09, 1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.434028 1 Pt fxxy 26 0.990052 1 Pt dxy
58 0.934109 2 F py 20 -0.785633 1 Pt dxy
54 -0.510411 2 F py 62 -0.483987 2 F py
32 -0.462175 1 Pt dxy 14 -0.335903 1 Pt py
71 -0.315030 2 F dxy 45 -0.285600 1 Pt fyzz
Vector 35 Occ=0.000000D+00 E= 1.110684D+00
MO Center= 7.0D-01, -1.1D-10, -2.9D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.414796 1 Pt fxxz 27 0.965377 1 Pt dxz
59 0.941042 2 F pz 21 -0.780110 1 Pt dxz
55 -0.517268 2 F pz 63 -0.490491 2 F pz
33 -0.442073 1 Pt dxz 72 -0.315241 2 F dxz
15 -0.295882 1 Pt pz 46 -0.275570 1 Pt fzzz
Vector 36 Occ=0.000000D+00 E= 1.208478D+00
MO Center= 1.7D+00, 2.7D-09, 1.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.423270 1 Pt s 56 5.046831 2 F s
4 -4.912755 1 Pt s 60 -3.499186 2 F s
30 -2.727378 1 Pt dzz 28 -2.660840 1 Pt dyy
6 2.406443 1 Pt s 25 -2.129151 1 Pt dxx
52 -1.809313 2 F s 34 -1.465359 1 Pt dyy
Vector 37 Occ=0.000000D+00 E= 1.241533D+00
MO Center= -4.2D-02, -1.2D-09, 4.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.090419 2 F s 60 -1.733234 2 F s
31 1.187448 1 Pt dxx 13 -1.166291 1 Pt px
25 -1.118394 1 Pt dxx 4 1.102982 1 Pt s
5 -1.085002 1 Pt s 57 -1.031100 2 F px
37 1.020890 1 Pt fxxx 30 0.878953 1 Pt dzz
Vector 38 Occ=0.000000D+00 E= 1.267575D+00
MO Center= -1.2D-01, 7.3D-11, -2.7D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.475382 1 Pt dyy 30 -1.381230 1 Pt dzz
22 -0.954475 1 Pt dyy 24 0.919019 1 Pt dzz
36 0.711250 1 Pt dzz 34 -0.664889 1 Pt dyy
29 -0.364063 1 Pt dyz 23 0.238906 1 Pt dyz
35 0.175246 1 Pt dyz 5 -0.124267 1 Pt s
Vector 39 Occ=0.000000D+00 E= 1.268566D+00
MO Center= -1.2D-01, -2.5D-11, 9.7D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.860539 1 Pt dyz 23 -1.878020 1 Pt dyz
35 -1.376585 1 Pt dyz 28 0.184324 1 Pt dyy
30 -0.179890 1 Pt dzz 41 0.154838 1 Pt fxyz
22 -0.120305 1 Pt dyy 24 0.118673 1 Pt dzz
36 0.088839 1 Pt dzz 34 -0.086570 1 Pt dyy
Vector 40 Occ=0.000000D+00 E= 1.281991D+00
MO Center= -1.2D-01, -2.1D-11, -6.3D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.913932 1 Pt fxyy 42 -1.900649 1 Pt fxzz
41 -0.325409 1 Pt fxyz 5 -0.310300 1 Pt s
4 0.180027 1 Pt s 30 0.168957 1 Pt dzz
13 -0.113352 1 Pt px 75 -0.105147 2 F dzz
73 0.084349 2 F dyy 56 0.079564 2 F s
Vector 41 Occ=0.000000D+00 E= 1.283475D+00
MO Center= -1.2D-01, -4.5D-10, -7.7D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.817795 1 Pt fxyz 74 0.190109 2 F dyz
40 0.162879 1 Pt fxyy 42 -0.162735 1 Pt fxzz
29 -0.127926 1 Pt dyz 23 0.094076 1 Pt dyz
35 0.045429 1 Pt dyz
Vector 42 Occ=0.000000D+00 E= 1.288841D+00
MO Center= -3.6D-01, 6.3D-09, 2.6D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.393855 1 Pt dxy 32 -1.567440 1 Pt dxy
38 -1.497888 1 Pt fxxy 20 -1.481137 1 Pt dxy
45 0.763657 1 Pt fyzz 62 0.363373 2 F py
17 -0.207986 1 Pt py 43 0.176515 1 Pt fyyy
71 0.112954 2 F dxy 27 -0.095118 1 Pt dxz
Vector 43 Occ=0.000000D+00 E= 1.302344D+00
MO Center= -3.2D-01, 7.2D-10, 3.3D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.168021 1 Pt dxz 33 -1.410882 1 Pt dxz
21 -1.354868 1 Pt dxz 39 -1.339183 1 Pt fxxz
44 -0.745153 1 Pt fyyz 46 0.665561 1 Pt fzzz
63 0.311026 2 F pz 18 -0.178118 1 Pt pz
45 0.138979 1 Pt fyzz 72 0.104678 2 F dxz
Vector 44 Occ=0.000000D+00 E= 1.313785D+00
MO Center= -1.5D-01, -6.2D-10, 2.2D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.257628 1 Pt fyzz 43 -0.824717 1 Pt fyyy
26 -0.480087 1 Pt dxy 32 0.316298 1 Pt dxy
20 0.289892 1 Pt dxy 38 0.281422 1 Pt fxxy
44 0.280203 1 Pt fyyz 62 -0.109903 2 F py
46 -0.090436 1 Pt fzzz 58 0.056971 2 F py
Vector 45 Occ=0.000000D+00 E= 1.315633D+00
MO Center= -1.9D-01, -3.4D-11, 2.9D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.246885 1 Pt fyyz 27 1.117239 1 Pt dxz
33 -0.729852 1 Pt dxz 21 -0.688938 1 Pt dxz
39 -0.678798 1 Pt fxxz 46 -0.555266 1 Pt fzzz
45 -0.247015 1 Pt fyzz 63 0.206463 2 F pz
18 -0.106732 1 Pt pz 43 0.090143 1 Pt fyyy
Vector 46 Occ=0.000000D+00 E= 1.398642D+00
MO Center= 1.4D+00, -1.3D-09, 4.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -1.489807 2 F py 26 1.383467 1 Pt dxy
38 1.107584 1 Pt fxxy 62 1.082512 2 F py
32 -0.941180 1 Pt dxy 20 -0.744242 1 Pt dxy
54 0.620426 2 F py 71 -0.461238 2 F dxy
17 -0.323734 1 Pt py 43 -0.274223 1 Pt fyyy
Vector 47 Occ=0.000000D+00 E= 1.406358D+00
MO Center= 1.1D+00, -1.5D-09, 3.2D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.752284 1 Pt s 4 -2.534765 1 Pt s
56 -2.067839 2 F s 57 1.856672 2 F px
25 -1.373454 1 Pt dxx 34 -1.178670 1 Pt dyy
36 -1.154766 1 Pt dzz 6 1.080587 1 Pt s
13 1.082997 1 Pt px 61 -0.968131 2 F px
Vector 48 Occ=0.000000D+00 E= 1.408649D+00
MO Center= 1.4D+00, -2.3D-10, -5.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -1.481986 2 F pz 27 1.388991 1 Pt dxz
39 1.099879 1 Pt fxxz 63 1.075865 2 F pz
33 -0.940930 1 Pt dxz 21 -0.755329 1 Pt dxz
55 0.619645 2 F pz 72 -0.466275 2 F dxz
44 -0.338672 1 Pt fyyz 18 -0.324178 1 Pt pz
Vector 49 Occ=0.000000D+00 E= 1.580786D+00
MO Center= 4.9D-01, -2.2D-09, -2.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.798987 1 Pt s 4 -4.887233 1 Pt s
56 -3.868302 2 F s 60 3.445428 2 F s
28 -3.313300 1 Pt dyy 30 -3.284924 1 Pt dzz
31 -2.515210 1 Pt dxx 36 -1.275112 1 Pt dzz
34 -1.261484 1 Pt dyy 61 -1.113480 2 F px
Vector 50 Occ=0.000000D+00 E= 1.963198D+00
MO Center= 1.7D+00, -1.4D-11, -4.1D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.864407 2 F dyy 75 -0.845096 2 F dzz
40 -0.294535 1 Pt fxyy 42 0.257290 1 Pt fxzz
74 -0.171763 2 F dyz 28 -0.076602 1 Pt dyy
5 0.060373 1 Pt s 41 0.055468 1 Pt fxyz
56 -0.052256 2 F s 34 -0.047015 1 Pt dyy
Vector 51 Occ=0.000000D+00 E= 1.963216D+00
MO Center= 1.7D+00, -1.7D-11, -2.4D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.709509 2 F dyz 41 -0.553197 1 Pt fxyz
29 -0.105997 1 Pt dyz 73 0.086074 2 F dyy
75 -0.085688 2 F dzz 23 0.081197 1 Pt dyz
35 -0.076503 1 Pt dyz 40 -0.028161 1 Pt fxyy
42 0.027398 1 Pt fxzz
Vector 52 Occ=0.000000D+00 E= 2.195002D+00
MO Center= 9.2D-01, 2.3D-10, -1.1D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.162391 1 Pt fxxy 14 -1.913266 1 Pt py
71 1.413664 2 F dxy 43 1.081804 1 Pt fyyy
45 1.086944 1 Pt fyzz 26 0.839802 1 Pt dxy
20 -0.397086 1 Pt dxy 11 0.297216 1 Pt py
8 -0.266201 1 Pt py 58 -0.219016 2 F py
Vector 53 Occ=0.000000D+00 E= 2.207296D+00
MO Center= 8.9D-01, 1.4D-11, 3.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.215445 1 Pt fxxz 15 -1.999447 1 Pt pz
72 1.388264 2 F dxz 44 1.131251 1 Pt fyyz
46 1.134832 1 Pt fzzz 27 0.825310 1 Pt dxz
21 -0.392401 1 Pt dxz 12 0.314665 1 Pt pz
9 -0.274976 1 Pt pz 59 -0.215570 2 F pz
Vector 54 Occ=0.000000D+00 E= 2.309192D+00
MO Center= 2.9D-01, 1.8D-09, -7.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.919239 1 Pt py 43 -2.458494 1 Pt fyyy
45 -2.451636 1 Pt fyzz 38 -1.640843 1 Pt fxxy
71 0.962714 2 F dxy 11 -0.809550 1 Pt py
26 0.554711 1 Pt dxy 8 0.398489 1 Pt py
17 -0.306078 1 Pt py 20 -0.263495 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.310380D+00
MO Center= 3.2D-01, 8.5D-11, 2.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.875273 1 Pt pz 44 -2.437177 1 Pt fyyz
46 -2.425879 1 Pt fzzz 39 -1.605575 1 Pt fxxz
72 0.997448 2 F dxz 12 -0.801547 1 Pt pz
27 0.576280 1 Pt dxz 9 0.393217 1 Pt pz
18 -0.302700 1 Pt pz 21 -0.274076 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.528532D+00
MO Center= -2.0D-01, -2.5D-11, -3.4D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.802559 1 Pt px 5 4.901334 1 Pt s
42 -3.763273 1 Pt fxzz 40 -3.743144 1 Pt fxyy
37 -2.832049 1 Pt fxxx 60 -2.015399 2 F s
10 -1.670294 1 Pt px 28 -1.365713 1 Pt dyy
30 -1.363814 1 Pt dzz 4 -0.921836 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.674897D+00
MO Center= 6.1D-03, -4.9D-10, -4.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.914154 1 Pt s 25 -6.228171 1 Pt dxx
28 -6.098290 1 Pt dyy 30 -6.096449 1 Pt dzz
3 -4.283778 1 Pt s 31 -2.428601 1 Pt dxx
34 -2.293538 1 Pt dyy 36 -2.294296 1 Pt dzz
6 1.719091 1 Pt s 4 -1.406256 1 Pt s
Vector 58 Occ=0.000000D+00 E= 2.983381D+00
MO Center= 1.2D+00, 1.5D-11, 4.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.113915 2 F s 25 -2.725158 1 Pt dxx
5 2.437841 1 Pt s 13 -1.961801 1 Pt px
57 -1.928095 2 F px 40 1.095040 1 Pt fxyy
42 1.095324 1 Pt fxzz 60 -1.071301 2 F s
52 -1.021815 2 F s 75 -0.957277 2 F dzz
Vector 59 Occ=0.000000D+00 E= 3.946717D+00
MO Center= 1.7D+00, 6.3D-11, 5.9D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.575426 2 F s 60 -2.802578 2 F s
73 -2.195995 2 F dyy 75 -2.197174 2 F dzz
70 -2.027530 2 F dxx 16 0.679809 1 Pt px
6 0.568894 1 Pt s 61 0.569813 2 F px
48 -0.418074 2 F s 57 -0.398948 2 F px
Vector 60 Occ=0.000000D+00 E= 6.256524D+00
MO Center= 1.7D+00, -2.4D-11, 1.2D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.520569 2 F py 50 -1.260118 2 F py
58 -0.919393 2 F py 62 0.434530 2 F py
26 0.177214 1 Pt dxy 32 -0.135481 1 Pt dxy
17 -0.117539 1 Pt py 14 0.096308 1 Pt py
38 0.078053 1 Pt fxxy 55 -0.060462 2 F pz
Vector 61 Occ=0.000000D+00 E= 6.274082D+00
MO Center= 1.7D+00, -1.9D-12, -1.5D-11, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.519738 2 F pz 51 -1.260407 2 F pz
59 -0.917749 2 F pz 63 0.433628 2 F pz
27 0.176694 1 Pt dxz 33 -0.135124 1 Pt dxz
18 -0.117264 1 Pt pz 15 0.095803 1 Pt pz
39 0.077962 1 Pt fxxz 54 0.060430 2 F py
Vector 62 Occ=0.000000D+00 E= 6.356470D+00
MO Center= 1.7D+00, 6.1D-12, 2.1D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.471288 1 Pt s 53 -1.586490 2 F px
49 1.267502 2 F px 57 1.127345 2 F px
4 -0.955031 1 Pt s 28 -0.727359 1 Pt dyy
30 -0.727650 1 Pt dzz 56 -0.723823 2 F s
25 -0.659008 1 Pt dxx 34 -0.516792 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 8.996994D+00
MO Center= 1.7D+00, -2.7D-12, -1.2D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.983619 2 F dyy 69 -0.959030 2 F dzz
73 -0.461538 2 F dyy 75 0.444449 2 F dzz
68 -0.154312 2 F dyz 74 0.071966 2 F dyz
40 0.045302 1 Pt fxyy 42 -0.026938 1 Pt fxzz
Vector 64 Occ=0.000000D+00 E= 8.997196D+00
MO Center= 1.7D+00, -2.7D-12, -1.3D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.943005 2 F dyz 74 -0.906145 2 F dyz
67 0.077169 2 F dyy 69 -0.077172 2 F dzz
41 0.072265 1 Pt fxyz 35 0.036163 1 Pt dyz
73 -0.035988 2 F dyy 75 0.035991 2 F dzz
Vector 65 Occ=0.000000D+00 E= 9.083045D+00
MO Center= 1.7D+00, -1.9D-12, 7.4D-13, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960925 2 F dxy 71 -0.994759 2 F dxy
26 -0.219322 1 Pt dxy 14 -0.193759 1 Pt py
38 -0.142878 1 Pt fxxy 43 0.115541 1 Pt fyyy
45 0.115397 1 Pt fyzz 66 -0.077891 2 F dxz
20 0.076092 1 Pt dxy 11 0.065525 1 Pt py
Vector 66 Occ=0.000000D+00 E= 9.100349D+00
MO Center= 1.7D+00, 1.5D-12, -1.7D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960939 2 F dxz 72 -0.993803 2 F dxz
27 -0.219057 1 Pt dxz 15 -0.193080 1 Pt pz
39 -0.143130 1 Pt fxxz 44 0.115253 1 Pt fyyz
46 0.115080 1 Pt fzzz 65 0.077892 2 F dxy
21 0.076044 1 Pt dxz 12 0.065326 1 Pt pz
Vector 67 Occ=0.000000D+00 E= 9.515316D+00
MO Center= 1.7D+00, -2.8D-12, -3.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236691 2 F s 64 -1.160140 2 F dxx
13 -0.994112 1 Pt px 25 -0.892656 1 Pt dxx
57 -0.744031 2 F px 4 0.620464 1 Pt s
70 0.623351 2 F dxx 75 -0.612839 2 F dzz
69 0.607002 2 F dzz 73 -0.595982 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.325108D+01
MO Center= -1.4D-01, 7.0D-12, 7.0D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.301867 1 Pt s 3 -13.839270 1 Pt s
19 -11.310836 1 Pt dxx 22 -11.327521 1 Pt dyy
24 -11.327906 1 Pt dzz 2 -6.324025 1 Pt s
5 2.857340 1 Pt s 1 2.400700 1 Pt s
25 -1.090987 1 Pt dxx 28 -1.057958 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.266416D+01
MO Center= 1.7D+00, -8.7D-11, -8.7D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552994 2 F s 56 4.904636 2 F s
64 -3.352128 2 F dxx 67 -3.340810 2 F dyy
69 -3.341384 2 F dzz 73 -2.635478 2 F dyy
75 -2.635197 2 F dzz 70 -2.608139 2 F dxx
48 -2.103208 2 F s 60 -1.768975 2 F s
Vector 70 Occ=0.000000D+00 E= 4.975376D+01
MO Center= -1.4D-01, -5.3D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321617 1 Pt py 8 -3.258552 1 Pt py
43 -2.747200 1 Pt fyyy 45 -2.747196 1 Pt fyzz
38 -2.733361 1 Pt fxxy 14 2.442927 1 Pt py
12 -0.172875 1 Pt pz 17 -0.135216 1 Pt py
9 0.130350 1 Pt pz 44 0.109895 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.976029D+01
MO Center= -1.4D-01, -2.4D-13, -5.8D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321596 1 Pt pz 9 -3.258587 1 Pt pz
44 -2.747141 1 Pt fyyz 46 -2.747149 1 Pt fzzz
39 -2.733226 1 Pt fxxz 15 2.442860 1 Pt pz
11 0.172874 1 Pt py 18 -0.135215 1 Pt pz
8 -0.130351 1 Pt py 43 -0.109892 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.079791D+01
MO Center= -1.4D-01, 1.8D-13, 2.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191578 1 Pt px 7 -3.275460 1 Pt px
13 3.131887 1 Pt px 37 -3.015261 1 Pt fxxx
40 -3.026393 1 Pt fxyy 42 -3.026344 1 Pt fxzz
60 -0.846092 2 F s 5 0.538563 1 Pt s
31 0.352441 1 Pt dxx 61 0.329974 2 F px
Vector 73 Occ=0.000000D+00 E= 7.995293D+01
MO Center= -1.4D-01, -2.2D-12, -2.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.945468 1 Pt s 2 -9.879883 1 Pt s
19 -9.557132 1 Pt dxx 22 -9.562724 1 Pt dyy
24 -9.562722 1 Pt dzz 3 -8.942821 1 Pt s
1 4.698073 1 Pt s 5 -0.459297 1 Pt s
6 -0.134265 1 Pt s 31 0.106024 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.401776D+01
MO Center= 1.7D+00, -1.5D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.117272 2 F s 48 -4.116112 2 F s
56 4.042129 2 F s 47 2.739540 2 F s
64 -2.009249 2 F dxx 67 -1.999618 2 F dyy
69 -1.999609 2 F dzz 73 -1.955703 2 F dyy
75 -1.955691 2 F dzz 70 -1.927002 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.009911D+02
MO Center= -1.4D-01, -3.8D-15, -3.9D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478323 1 Pt s 2 -4.539388 1 Pt s
19 -3.861856 1 Pt dxx 22 -3.863906 1 Pt dyy
24 -3.863906 1 Pt dzz 3 -3.486638 1 Pt s
1 3.408562 1 Pt s 5 -0.282119 1 Pt s
28 0.073775 1 Pt dyy 30 0.073774 1 Pt dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.483497D+01
MO Center= 1.7D+00, 3.6D-14, 6.1D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.548883 2 F s 48 0.468154 2 F s
Vector 2 Occ=1.000000D+00 E=-4.090881D+00
MO Center= -1.4D-01, 8.2D-12, 1.0D-11, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.007804 1 Pt s 2 -0.905710 1 Pt s
4 0.365119 1 Pt s 1 0.306764 1 Pt s
Vector 3 Occ=1.000000D+00 E=-2.332352D+00
MO Center= -1.3D-01, -4.6D-12, -9.5D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.491952 1 Pt px 7 0.456035 1 Pt px
13 0.112117 1 Pt px
Vector 4 Occ=1.000000D+00 E=-2.311707D+00
MO Center= -1.4D-01, 6.0D-12, 2.1D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.495446 1 Pt pz 9 0.457785 1 Pt pz
15 0.109798 1 Pt pz
Vector 5 Occ=1.000000D+00 E=-2.310728D+00
MO Center= -1.4D-01, 1.8D-11, 4.4D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.494373 1 Pt py 8 0.457603 1 Pt py
14 0.111895 1 Pt py
Vector 6 Occ=1.000000D+00 E=-1.241982D+00
MO Center= 1.6D+00, 2.2D-10, 2.3D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.593622 2 F s 56 0.425222 2 F s
48 -0.195482 2 F s 47 -0.127531 2 F s
3 -0.091028 1 Pt s 10 -0.067081 1 Pt px
5 -0.062306 1 Pt s 25 0.060274 1 Pt dxx
4 0.057198 1 Pt s 19 0.049916 1 Pt dxx
Vector 7 Occ=1.000000D+00 E=-5.626857D-01
MO Center= 1.3D+00, -2.5D-11, -4.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.386418 2 F px 57 0.323623 2 F px
19 -0.285706 1 Pt dxx 49 0.262017 2 F px
25 -0.232050 1 Pt dxx 3 0.206061 1 Pt s
22 0.197917 1 Pt dyy 4 -0.126041 1 Pt s
24 0.125818 1 Pt dzz 52 0.123849 2 F s
Vector 8 Occ=1.000000D+00 E=-5.221380D-01
MO Center= 1.2D+00, -1.3D-11, -6.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.584070 1 Pt dxz 55 0.380450 2 F pz
59 0.337470 2 F pz 27 0.307859 1 Pt dxz
51 0.262405 2 F pz 33 0.057587 1 Pt dxz
72 -0.037505 2 F dxz 12 -0.035828 1 Pt pz
15 0.035425 1 Pt pz 39 0.034107 1 Pt fxxz
Vector 9 Occ=1.000000D+00 E=-4.898066D-01
MO Center= 1.4D+00, -5.9D-10, 1.3D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.448533 1 Pt dxy 54 0.398982 2 F py
58 0.365557 2 F py 50 0.274190 2 F py
26 0.256736 1 Pt dxy 14 0.057342 1 Pt py
32 0.054249 1 Pt dxy 11 -0.050164 1 Pt py
38 0.044835 1 Pt fxxy 71 -0.042996 2 F dxy
Vector 10 Occ=1.000000D+00 E=-3.907189D-01
MO Center= -1.4D-01, -2.4D-10, 7.2D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.220470 1 Pt dyz 29 0.604779 1 Pt dyz
35 0.161332 1 Pt dyz 24 -0.045305 1 Pt dzz
22 0.044366 1 Pt dyy
Vector 11 Occ=1.000000D+00 E=-3.883299D-01
MO Center= -1.0D-01, 1.0D-10, -1.5D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.660175 1 Pt dyy 24 -0.499892 1 Pt dzz
28 0.358225 1 Pt dyy 30 -0.217563 1 Pt dzz
19 -0.172495 1 Pt dxx 3 -0.107609 1 Pt s
34 0.099144 1 Pt dyy 23 -0.084477 1 Pt dyz
57 -0.071824 2 F px 53 -0.070851 2 F px
Vector 12 Occ=1.000000D+00 E=-3.840111D-01
MO Center= 3.0D-01, 2.4D-10, 5.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.092783 1 Pt dxz 27 0.533376 1 Pt dxz
55 -0.259518 2 F pz 59 -0.239135 2 F pz
51 -0.178993 2 F pz 33 0.138018 1 Pt dxz
63 -0.054524 2 F pz 15 -0.043876 1 Pt pz
20 0.043350 1 Pt dxy 12 0.041152 1 Pt pz
Vector 13 Occ=0.000000D+00 E=-2.536713D-01
MO Center= 1.3D-01, 2.7D-10, -7.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.118189 1 Pt dxy 26 0.576899 1 Pt dxy
54 -0.215730 2 F py 58 -0.206624 2 F py
32 0.193055 1 Pt dxy 50 -0.148304 2 F py
62 -0.065556 2 F py 21 -0.044363 1 Pt dxz
11 0.035736 1 Pt py 14 -0.032541 1 Pt py
Vector 14 Occ=0.000000D+00 E=-2.418355D-01
MO Center= -2.5D-03, -5.5D-11, -6.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.532113 1 Pt dxx 24 -0.430888 1 Pt dzz
3 0.350358 1 Pt s 30 -0.289655 1 Pt dzz
5 -0.211970 1 Pt s 2 -0.202797 1 Pt s
25 0.199028 1 Pt dxx 6 -0.136057 1 Pt s
57 0.126966 2 F px 53 0.120643 2 F px
Vector 15 Occ=0.000000D+00 E=-1.499095D-01
MO Center= -5.3D-01, -1.2D-09, -1.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.746231 1 Pt s 6 0.469894 1 Pt s
3 -0.406739 1 Pt s 19 0.305258 1 Pt dxx
2 0.255433 1 Pt s 60 -0.242813 2 F s
57 0.207241 2 F px 4 -0.189332 1 Pt s
53 0.184033 2 F px 25 0.182773 1 Pt dxx
Vector 16 Occ=0.000000D+00 E= 8.390279D-03
MO Center= -1.9D-01, -4.7D-09, 2.3D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.969393 1 Pt py 14 0.312397 1 Pt py
11 -0.268758 1 Pt py 8 -0.100438 1 Pt py
54 -0.093953 2 F py 58 -0.087903 2 F py
20 0.086603 1 Pt dxy 62 -0.085986 2 F py
50 -0.062914 2 F py 38 -0.052290 1 Pt fxxy
Vector 17 Occ=0.000000D+00 E= 1.221532D-02
MO Center= -2.1D-01, -2.2D-10, -5.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.960645 1 Pt pz 15 0.303046 1 Pt pz
12 -0.265207 1 Pt pz 9 -0.099970 1 Pt pz
55 -0.088105 2 F pz 21 0.085233 1 Pt dxz
59 -0.079304 2 F pz 63 -0.063549 2 F pz
51 -0.058956 2 F pz 17 0.036694 1 Pt py
Vector 18 Occ=0.000000D+00 E= 4.938602D-02
MO Center= 9.5D-01, 8.8D-09, 8.9D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.146699 1 Pt s 16 1.448161 1 Pt px
5 1.330173 1 Pt s 60 -1.014359 2 F s
4 -0.954076 1 Pt s 36 -0.635226 1 Pt dzz
34 -0.609198 1 Pt dyy 28 -0.483938 1 Pt dyy
30 -0.483302 1 Pt dzz 25 -0.454520 1 Pt dxx
Vector 19 Occ=0.000000D+00 E= 9.027237D-02
MO Center= -1.3D+00, -2.2D-09, -2.4D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.664202 1 Pt s 5 3.209088 1 Pt s
4 -3.015755 1 Pt s 31 -2.168603 1 Pt dxx
34 -1.890267 1 Pt dyy 36 -1.888931 1 Pt dzz
25 -1.555928 1 Pt dxx 28 -1.516233 1 Pt dyy
30 -1.514038 1 Pt dzz 3 0.839344 1 Pt s
Vector 20 Occ=0.000000D+00 E= 2.103358D-01
MO Center= 1.9D+00, -2.7D-10, -1.4D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.405255 1 Pt s 61 1.453673 2 F px
4 -0.686803 1 Pt s 25 -0.554584 1 Pt dxx
31 0.440191 1 Pt dxx 57 -0.422395 2 F px
56 -0.416889 2 F s 6 -0.363511 1 Pt s
30 -0.307012 1 Pt dzz 34 -0.292656 1 Pt dyy
Vector 21 Occ=0.000000D+00 E= 2.407052D-01
MO Center= 1.3D+00, -3.5D-11, -7.5D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.289098 2 F pz 18 -0.533558 1 Pt pz
33 0.472775 1 Pt dxz 59 -0.467067 2 F pz
27 -0.249408 1 Pt dxz 21 -0.246177 1 Pt dxz
51 -0.113168 2 F pz 55 -0.112801 2 F pz
15 -0.108091 1 Pt pz 62 0.050757 2 F py
Vector 22 Occ=0.000000D+00 E= 2.436958D-01
MO Center= 1.3D+00, -7.2D-10, 3.4D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.318549 2 F py 17 -0.546905 1 Pt py
58 -0.477535 2 F py 32 0.426085 1 Pt dxy
26 -0.256597 1 Pt dxy 20 -0.248782 1 Pt dxy
14 -0.113620 1 Pt py 50 -0.114011 2 F py
54 -0.113697 2 F py 63 -0.051974 2 F pz
Vector 23 Occ=0.000000D+00 E= 2.742315D-01
MO Center= -1.4D-01, 2.8D-11, -7.0D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.019239 1 Pt dyz 29 -0.611773 1 Pt dyz
23 -0.463785 1 Pt dyz 36 -0.041075 1 Pt dzz
34 0.035830 1 Pt dyy
Vector 24 Occ=0.000000D+00 E= 2.778485D-01
MO Center= -1.3D-01, -9.0D-11, -3.5D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.080471 1 Pt dyy 36 -0.933685 1 Pt dzz
30 0.332366 1 Pt dzz 28 -0.280696 1 Pt dyy
24 0.234600 1 Pt dzz 22 -0.231710 1 Pt dyy
6 -0.124796 1 Pt s 61 0.122911 2 F px
35 -0.076404 1 Pt dyz 4 0.060675 1 Pt s
Vector 25 Occ=0.000000D+00 E= 2.868053D-01
MO Center= 3.0D-01, 8.0D-10, 8.4D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.983260 2 F s 16 -2.738054 1 Pt px
56 -2.182834 2 F s 61 -1.579670 2 F px
6 -1.497199 1 Pt s 31 -1.431390 1 Pt dxx
5 -0.770702 1 Pt s 4 -0.300075 1 Pt s
10 -0.210394 1 Pt px 73 0.188922 2 F dyy
Vector 26 Occ=0.000000D+00 E= 3.491415D-01
MO Center= 2.4D-02, -6.7D-11, 1.1D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.154733 1 Pt dxx 5 -1.947473 1 Pt s
60 -1.170835 2 F s 16 1.126941 1 Pt px
4 0.806679 1 Pt s 61 -0.693473 2 F px
56 -0.683666 2 F s 30 0.551024 1 Pt dzz
28 0.516534 1 Pt dyy 36 -0.379618 1 Pt dzz
Vector 27 Occ=0.000000D+00 E= 3.500064D-01
MO Center= 2.7D-01, -5.2D-11, -1.1D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.796047 1 Pt dxz 63 -1.563040 2 F pz
18 0.901451 1 Pt pz 27 -0.577955 1 Pt dxz
21 -0.371769 1 Pt dxz 15 -0.196559 1 Pt pz
59 0.162287 2 F pz 32 0.111060 1 Pt dxy
12 0.093379 1 Pt pz 62 -0.062106 2 F py
Vector 28 Occ=0.000000D+00 E= 3.559739D-01
MO Center= 2.3D-01, 7.0D-11, 3.7D-11, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.810668 1 Pt dxy 62 -1.541999 2 F py
17 0.882133 1 Pt py 26 -0.615103 1 Pt dxy
20 -0.391868 1 Pt dxy 14 -0.214223 1 Pt py
58 0.160720 2 F py 33 -0.111659 1 Pt dxz
11 0.101830 1 Pt py 63 0.061240 2 F pz
Vector 29 Occ=0.000000D+00 E= 3.961032D-01
MO Center= -3.4D-01, -6.6D-11, -5.4D-11, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.784780 1 Pt s 4 -8.582807 1 Pt s
6 6.317033 1 Pt s 36 -4.450326 1 Pt dzz
34 -4.419890 1 Pt dyy 31 -4.202715 1 Pt dxx
25 -4.010881 1 Pt dxx 28 -4.008131 1 Pt dyy
30 -3.998699 1 Pt dzz 3 0.963044 1 Pt s
Vector 30 Occ=0.000000D+00 E= 4.697218D-01
MO Center= -1.5D-01, 5.6D-10, -2.6D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.712594 1 Pt py 11 -1.151698 1 Pt py
17 -0.682160 1 Pt py 45 -0.578315 1 Pt fyzz
43 -0.569197 1 Pt fyyy 38 -0.560344 1 Pt fxxy
32 0.334372 1 Pt dxy 8 -0.188846 1 Pt py
62 -0.145788 2 F py 15 -0.105962 1 Pt pz
Vector 31 Occ=0.000000D+00 E= 4.741421D-01
MO Center= -1.4D-01, 2.9D-11, 4.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.711711 1 Pt pz 12 -1.151956 1 Pt pz
18 -0.676136 1 Pt pz 46 -0.584819 1 Pt fzzz
44 -0.567228 1 Pt fyyz 39 -0.520104 1 Pt fxxz
33 0.330999 1 Pt dxz 9 -0.189138 1 Pt pz
63 -0.151440 2 F pz 14 0.105929 1 Pt py
Vector 32 Occ=0.000000D+00 E= 7.785139D-01
MO Center= -9.5D-02, 1.9D-10, 1.5D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.441614 2 F s 13 -3.728137 1 Pt px
31 -2.396429 1 Pt dxx 61 -1.642174 2 F px
4 -1.555399 1 Pt s 16 -1.479302 1 Pt px
10 1.431934 1 Pt px 5 1.162840 1 Pt s
28 -0.882685 1 Pt dyy 30 -0.876083 1 Pt dzz
Vector 33 Occ=0.000000D+00 E= 1.025289D+00
MO Center= -5.8D-04, -1.4D-09, -1.4D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.399657 1 Pt s 4 -18.895007 1 Pt s
25 -10.069474 1 Pt dxx 28 -9.802887 1 Pt dyy
30 -9.822521 1 Pt dzz 31 -5.574719 1 Pt dxx
34 -5.537827 1 Pt dyy 36 -5.526799 1 Pt dzz
6 5.122026 1 Pt s 3 3.851061 1 Pt s
Vector 34 Occ=0.000000D+00 E= 1.128807D+00
MO Center= 7.4D-01, -8.2D-11, -2.0D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.317779 1 Pt fxxz 27 1.039402 1 Pt dxz
59 0.987007 2 F pz 21 -0.833409 1 Pt dxz
55 -0.539197 2 F pz 33 -0.497511 1 Pt dxz
63 -0.498535 2 F pz 15 -0.368748 1 Pt pz
72 -0.305701 2 F dxz 44 -0.266224 1 Pt fyyz
Vector 35 Occ=0.000000D+00 E= 1.137770D+00
MO Center= 7.6D-01, -6.8D-10, 3.8D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.267770 1 Pt fxxy 26 1.034422 1 Pt dxy
58 0.994703 2 F py 20 -0.849257 1 Pt dxy
54 -0.550936 2 F py 62 -0.500937 2 F py
32 -0.494673 1 Pt dxy 14 -0.309923 1 Pt py
71 -0.308927 2 F dxy 43 -0.237394 1 Pt fyyy
Vector 36 Occ=0.000000D+00 E= 1.218515D+00
MO Center= 1.7D+00, -1.1D-09, 1.0D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.037488 1 Pt s 56 5.178111 2 F s
4 -4.685645 1 Pt s 60 -3.625535 2 F s
28 -2.591206 1 Pt dyy 30 -2.510399 1 Pt dzz
6 2.369672 1 Pt s 25 -2.107368 1 Pt dxx
52 -1.848397 2 F s 36 -1.418543 1 Pt dzz
Vector 37 Occ=0.000000D+00 E= 1.287722D+00
MO Center= 4.0D-02, 6.9D-10, -2.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.118194 2 F s 5 -1.835393 1 Pt s
60 -1.622639 2 F s 4 1.522578 1 Pt s
28 1.520935 1 Pt dyy 13 -1.225963 1 Pt px
31 1.203243 1 Pt dxx 57 -1.146733 2 F px
37 0.920356 1 Pt fxxx 25 -0.859315 1 Pt dxx
Vector 38 Occ=0.000000D+00 E= 1.291030D+00
MO Center= -1.2D-01, 1.1D-10, -1.9D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.872470 1 Pt dyz 23 -1.886147 1 Pt dyz
35 -1.374027 1 Pt dyz 41 0.207090 1 Pt fxyz
28 0.112222 1 Pt dyy 30 -0.093834 1 Pt dzz
22 -0.070811 1 Pt dyy 74 0.067378 2 F dyz
24 0.064430 1 Pt dzz 36 0.051055 1 Pt dzz
Vector 39 Occ=0.000000D+00 E= 1.295348D+00
MO Center= -7.1D-02, -1.3D-09, 9.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.700055 1 Pt dzz 24 -1.004066 1 Pt dzz
28 -0.956339 1 Pt dyy 5 -0.741678 1 Pt s
22 0.741877 1 Pt dyy 34 0.719776 1 Pt dyy
56 0.701633 2 F s 4 0.634326 1 Pt s
36 -0.550930 1 Pt dzz 13 -0.533851 1 Pt px
Vector 40 Occ=0.000000D+00 E= 1.328415D+00
MO Center= -1.3D-01, -7.3D-09, 2.3D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.813141 1 Pt fxyz 74 0.203563 2 F dyz
29 -0.168772 1 Pt dyz 40 0.147028 1 Pt fxyy
42 -0.146986 1 Pt fxzz 23 0.119740 1 Pt dyz
35 0.062791 1 Pt dyz
Vector 41 Occ=0.000000D+00 E= 1.329359D+00
MO Center= -3.5D-01, 7.6D-09, 8.5D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.360394 1 Pt dxz 33 -1.534457 1 Pt dxz
39 -1.470619 1 Pt fxxz 21 -1.462342 1 Pt dxz
44 0.954442 1 Pt fyyz 63 0.417128 2 F pz
18 -0.222854 1 Pt pz 72 0.111136 2 F dxz
15 0.098807 1 Pt pz 26 0.093264 1 Pt dxy
Vector 42 Occ=0.000000D+00 E= 1.332897D+00
MO Center= -1.3D-01, -3.6D-10, -8.9D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.922582 1 Pt fxzz 40 1.888336 1 Pt fxyy
41 -0.293862 1 Pt fxyz 5 0.141876 1 Pt s
28 -0.138250 1 Pt dyy 73 0.110818 2 F dyy
13 0.099743 1 Pt px 75 -0.094200 2 F dzz
4 -0.081033 1 Pt s 22 0.074905 1 Pt dyy
Vector 43 Occ=0.000000D+00 E= 1.346615D+00
MO Center= -2.9D-01, 2.9D-09, -1.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.967994 1 Pt dxy 32 -1.271483 1 Pt dxy
20 -1.231078 1 Pt dxy 38 -1.210254 1 Pt fxxy
45 -1.122695 1 Pt fyzz 43 0.743543 1 Pt fyyy
62 0.342331 2 F py 44 -0.178099 1 Pt fyyz
17 -0.176923 1 Pt py 71 0.098102 2 F dxy
Vector 44 Occ=0.000000D+00 E= 1.357839D+00
MO Center= -1.4D-01, 2.2D-11, -1.4D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.198170 1 Pt fyyz 46 -0.811102 1 Pt fzzz
27 -0.742245 1 Pt dxz 33 0.484219 1 Pt dxz
21 0.447618 1 Pt dxz 39 0.378404 1 Pt fxxz
45 -0.274695 1 Pt fyzz 63 -0.205863 2 F pz
59 0.154680 2 F pz 18 0.092236 1 Pt pz
Vector 45 Occ=0.000000D+00 E= 1.360249D+00
MO Center= -2.1D-01, 4.1D-09, 4.6D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.072650 1 Pt fyzz 26 1.514368 1 Pt dxy
32 -0.979765 1 Pt dxy 20 -0.935716 1 Pt dxy
38 -0.848998 1 Pt fxxy 43 -0.445685 1 Pt fyyy
62 0.332159 2 F py 44 0.221065 1 Pt fyyz
58 -0.166489 2 F py 17 -0.155337 1 Pt py
Vector 46 Occ=0.000000D+00 E= 1.420344D+00
MO Center= 1.3D+00, -1.1D-10, -2.5D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.441016 2 F pz 27 -1.257227 1 Pt dxz
39 -1.249783 1 Pt fxxz 63 -1.030417 2 F pz
33 0.851119 1 Pt dxz 21 0.682507 1 Pt dxz
55 -0.603458 2 F pz 72 0.495049 2 F dxz
46 0.324790 1 Pt fzzz 18 0.300040 1 Pt pz
Vector 47 Occ=0.000000D+00 E= 1.426317D+00
MO Center= 1.0D+00, 4.1D-09, -1.4D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.187398 1 Pt s 4 -2.684975 1 Pt s
56 -2.079197 2 F s 57 1.776219 2 F px
25 -1.574605 1 Pt dxx 36 -1.255030 1 Pt dzz
34 -1.214937 1 Pt dyy 6 1.121104 1 Pt s
61 -0.963160 2 F px 13 0.955865 1 Pt px
Vector 48 Occ=0.000000D+00 E= 1.427463D+00
MO Center= 1.3D+00, -7.3D-09, 2.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.430509 2 F py 38 -1.260005 1 Pt fxxy
26 -1.215938 1 Pt dxy 62 -1.016712 2 F py
32 0.823647 1 Pt dxy 20 0.670554 1 Pt dxy
54 -0.601693 2 F py 71 0.508076 2 F dxy
45 0.421900 1 Pt fyzz 17 0.298224 1 Pt py
Vector 49 Occ=0.000000D+00 E= 1.609247D+00
MO Center= 4.5D-01, -2.2D-09, -1.9D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.534389 1 Pt s 4 -4.710836 1 Pt s
56 -3.617134 2 F s 60 3.315952 2 F s
30 -3.246803 1 Pt dzz 28 -3.196683 1 Pt dyy
31 -2.454486 1 Pt dxx 34 -1.223877 1 Pt dyy
36 -1.201332 1 Pt dzz 61 -1.056275 2 F px
Vector 50 Occ=0.000000D+00 E= 1.976652D+00
MO Center= 1.6D+00, 9.7D-12, -1.6D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.712214 2 F dyz 41 -0.586025 1 Pt fxyz
29 -0.110048 1 Pt dyz 23 0.083536 1 Pt dyz
35 -0.075248 1 Pt dyz 73 0.066735 2 F dyy
75 -0.066755 2 F dzz
Vector 51 Occ=0.000000D+00 E= 1.976967D+00
MO Center= 1.6D+00, 1.2D-11, -2.1D-12, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.857195 2 F dyy 75 -0.854819 2 F dzz
42 0.300459 1 Pt fxzz 40 -0.289008 1 Pt fxyy
74 -0.133475 2 F dyz 30 0.063906 1 Pt dzz
28 -0.046552 1 Pt dyy 41 0.045955 1 Pt fxyz
24 -0.043290 1 Pt dzz 22 0.040605 1 Pt dyy
Vector 52 Occ=0.000000D+00 E= 2.220020D+00
MO Center= 9.5D-01, 6.4D-12, 2.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.143176 1 Pt fxxz 15 -1.808293 1 Pt pz
72 1.432685 2 F dxz 44 1.016944 1 Pt fyyz
46 1.012686 1 Pt fzzz 27 0.857540 1 Pt dxz
21 -0.408880 1 Pt dxz 12 0.274716 1 Pt pz
9 -0.255636 1 Pt pz 59 -0.228620 2 F pz
Vector 53 Occ=0.000000D+00 E= 2.226278D+00
MO Center= 9.3D-01, 2.4D-10, -8.7D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.181781 1 Pt fxxy 14 -1.826552 1 Pt py
71 1.420908 2 F dxy 43 1.021161 1 Pt fyyy
45 1.013468 1 Pt fyzz 26 0.853922 1 Pt dxy
20 -0.409113 1 Pt dxy 11 0.278688 1 Pt py
8 -0.257170 1 Pt py 58 -0.229527 2 F py
Vector 54 Occ=0.000000D+00 E= 2.332619D+00
MO Center= 2.6D-01, 1.8D-09, -7.1D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.946550 1 Pt py 43 -2.475809 1 Pt fyyy
45 -2.484619 1 Pt fyzz 38 -1.676100 1 Pt fxxy
71 0.932865 2 F dxy 11 -0.810502 1 Pt py
26 0.541590 1 Pt dxy 8 0.404181 1 Pt py
17 -0.307998 1 Pt py 20 -0.256561 1 Pt dxy
Vector 55 Occ=0.000000D+00 E= 2.339204D+00
MO Center= 2.5D-01, 8.0D-11, 1.9D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.951112 1 Pt pz 46 -2.489518 1 Pt fzzz
44 -2.473330 1 Pt fyyz 39 -1.672318 1 Pt fxxz
72 0.922195 2 F dxz 12 -0.810741 1 Pt pz
27 0.534738 1 Pt dxz 9 0.405029 1 Pt pz
18 -0.308020 1 Pt pz 21 -0.253723 1 Pt dxz
Vector 56 Occ=0.000000D+00 E= 2.562633D+00
MO Center= -2.0D-01, -4.3D-11, -3.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.785019 1 Pt px 5 4.729493 1 Pt s
40 -3.772528 1 Pt fxyy 42 -3.749319 1 Pt fxzz
37 -2.822459 1 Pt fxxx 60 -1.986421 2 F s
10 -1.661887 1 Pt px 28 -1.315101 1 Pt dyy
30 -1.316333 1 Pt dzz 4 -0.899714 1 Pt s
Vector 57 Occ=0.000000D+00 E= 2.704360D+00
MO Center= 7.6D-04, -4.7D-10, -4.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.765314 1 Pt s 25 -6.172584 1 Pt dxx
28 -6.055213 1 Pt dyy 30 -6.057647 1 Pt dzz
3 -4.306758 1 Pt s 31 -2.403142 1 Pt dxx
34 -2.269332 1 Pt dyy 36 -2.268248 1 Pt dzz
6 1.698016 1 Pt s 4 -1.317515 1 Pt s
Vector 58 Occ=0.000000D+00 E= 3.007027D+00
MO Center= 1.2D+00, 1.2D-11, 3.1D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.131047 2 F s 25 -2.715809 1 Pt dxx
5 2.412107 1 Pt s 13 -1.932569 1 Pt px
57 -1.925732 2 F px 40 1.092392 1 Pt fxyy
42 1.094946 1 Pt fxzz 60 -1.090856 2 F s
52 -1.021886 2 F s 73 -0.957797 2 F dyy
Vector 59 Occ=0.000000D+00 E= 3.960291D+00
MO Center= 1.7D+00, 6.3D-11, 5.6D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.559179 2 F s 60 -2.794125 2 F s
73 -2.192647 2 F dyy 75 -2.194038 2 F dzz
70 -2.026549 2 F dxx 16 0.677638 1 Pt px
6 0.566854 1 Pt s 61 0.567629 2 F px
48 -0.418582 2 F s 57 -0.395850 2 F px
Vector 60 Occ=0.000000D+00 E= 6.281891D+00
MO Center= 1.7D+00, -1.6D-12, -1.2D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.519249 2 F pz 51 -1.260639 2 F pz
59 -0.917065 2 F pz 63 0.433224 2 F pz
27 0.176746 1 Pt dxz 33 -0.134893 1 Pt dxz
18 -0.117171 1 Pt pz 15 0.096478 1 Pt pz
39 0.077675 1 Pt fxxz 54 0.059898 2 F py
Vector 61 Occ=0.000000D+00 E= 6.288424D+00
MO Center= 1.7D+00, -1.3D-11, -3.6D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.517545 2 F py 50 -1.261461 2 F py
58 -0.915697 2 F py 62 0.432539 2 F py
26 0.176666 1 Pt dxy 32 -0.134712 1 Pt dxy
17 -0.116993 1 Pt py 14 0.096326 1 Pt py
38 0.077654 1 Pt fxxy 55 -0.059830 2 F pz
Vector 62 Occ=0.000000D+00 E= 6.374467D+00
MO Center= 1.7D+00, -4.2D-12, -7.0D-13, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.465933 1 Pt s 53 -1.584788 2 F px
49 1.268173 2 F px 57 1.124571 2 F px
4 -0.951938 1 Pt s 28 -0.725582 1 Pt dyy
30 -0.725302 1 Pt dzz 56 -0.720234 2 F s
25 -0.658356 1 Pt dxx 34 -0.515493 1 Pt dyy
Vector 63 Occ=0.000000D+00 E= 9.024113D+00
MO Center= 1.7D+00, -5.2D-13, -6.7D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.943006 2 F dyz 74 -0.904146 2 F dyz
67 0.077262 2 F dyy 69 -0.077264 2 F dzz
41 0.072340 1 Pt fxyz 35 0.036083 1 Pt dyz
73 -0.035952 2 F dyy 75 0.035954 2 F dzz
Vector 64 Occ=0.000000D+00 E= 9.024704D+00
MO Center= 1.7D+00, -3.6D-13, -7.3D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.969203 2 F dyy 69 -0.973783 2 F dzz
75 0.454468 2 F dzz 73 -0.449640 2 F dyy
68 -0.154524 2 F dyz 74 0.071903 2 F dyz
42 -0.038404 1 Pt fxzz 40 0.033959 1 Pt fxyy
Vector 65 Occ=0.000000D+00 E= 9.115193D+00
MO Center= 1.7D+00, -4.4D-13, -1.5D-12, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.960979 2 F dxz 72 -0.992757 2 F dxz
27 -0.219230 1 Pt dxz 15 -0.193607 1 Pt pz
39 -0.143173 1 Pt fxxz 44 0.115420 1 Pt fyyz
46 0.115597 1 Pt fzzz 65 0.077388 2 F dxy
21 0.076117 1 Pt dxz 12 0.065443 1 Pt pz
Vector 66 Occ=0.000000D+00 E= 9.119176D+00
MO Center= 1.7D+00, -1.8D-12, 3.8D-14, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.960990 2 F dxy 71 -0.991985 2 F dxy
26 -0.219131 1 Pt dxy 14 -0.193129 1 Pt py
38 -0.143506 1 Pt fxxy 43 0.115240 1 Pt fyyy
45 0.115402 1 Pt fyzz 66 -0.077389 2 F dxz
20 0.076258 1 Pt dxy 11 0.065298 1 Pt py
Vector 67 Occ=0.000000D+00 E= 9.539807D+00
MO Center= 1.7D+00, -4.6D-12, -4.1D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.236205 2 F s 64 -1.160504 2 F dxx
13 -0.993291 1 Pt px 25 -0.891910 1 Pt dxx
57 -0.743151 2 F px 70 0.622342 2 F dxx
4 0.616375 1 Pt s 73 -0.605811 2 F dyy
75 -0.601990 2 F dzz 67 0.592937 2 F dyy
Vector 68 Occ=0.000000D+00 E= 1.327862D+01
MO Center= -1.4D-01, 7.0D-12, 7.0D-12, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.300700 1 Pt s 3 -13.840440 1 Pt s
19 -11.310786 1 Pt dxx 22 -11.326708 1 Pt dyy
24 -11.326800 1 Pt dzz 2 -6.322286 1 Pt s
5 2.856650 1 Pt s 1 2.400001 1 Pt s
25 -1.090354 1 Pt dxx 28 -1.057752 1 Pt dyy
Vector 69 Occ=0.000000D+00 E= 2.267842D+01
MO Center= 1.7D+00, -8.7D-11, -8.6D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.552853 2 F s 56 4.904733 2 F s
64 -3.352105 2 F dxx 67 -3.341020 2 F dyy
69 -3.341251 2 F dzz 73 -2.635346 2 F dyy
75 -2.635226 2 F dzz 70 -2.608199 2 F dxx
48 -2.103167 2 F s 60 -1.769191 2 F s
Vector 70 Occ=0.000000D+00 E= 4.976534D+01
MO Center= -1.4D-01, -5.3D-12, 2.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.321678 1 Pt py 8 -3.258569 1 Pt py
43 -2.746909 1 Pt fyyy 45 -2.746916 1 Pt fyzz
38 -2.732954 1 Pt fxxy 14 2.442428 1 Pt py
12 -0.173843 1 Pt pz 17 -0.135177 1 Pt py
9 0.131078 1 Pt pz 44 0.110496 1 Pt fyyz
Vector 71 Occ=0.000000D+00 E= 4.976834D+01
MO Center= -1.4D-01, -2.3D-13, -5.7D-12, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.321676 1 Pt pz 9 -3.258577 1 Pt pz
44 -2.746886 1 Pt fyyz 46 -2.746886 1 Pt fzzz
39 -2.732997 1 Pt fxxz 15 2.442407 1 Pt pz
11 0.173843 1 Pt py 18 -0.135172 1 Pt pz
8 -0.131079 1 Pt py 43 -0.110495 1 Pt fyyy
Vector 72 Occ=0.000000D+00 E= 5.081850D+01
MO Center= -1.4D-01, 2.2D-13, 2.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.191720 1 Pt px 7 -3.275569 1 Pt px
13 3.131049 1 Pt px 37 -3.014760 1 Pt fxxx
40 -3.025890 1 Pt fxyy 42 -3.025935 1 Pt fxzz
60 -0.845700 2 F s 5 0.538077 1 Pt s
31 0.352320 1 Pt dxx 61 0.329836 2 F px
Vector 73 Occ=0.000000D+00 E= 7.996292D+01
MO Center= -1.4D-01, -2.2D-12, -2.2D-12, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 30.948712 1 Pt s 2 -9.880445 1 Pt s
19 -9.558130 1 Pt dxx 22 -9.563717 1 Pt dyy
24 -9.563712 1 Pt dzz 3 -8.943992 1 Pt s
1 4.698288 1 Pt s 5 -0.459163 1 Pt s
6 -0.134237 1 Pt s 31 0.105987 1 Pt dxx
Vector 74 Occ=0.000000D+00 E= 8.402432D+01
MO Center= 1.7D+00, -1.5D-12, -1.5D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.117222 2 F s 48 -4.116115 2 F s
56 4.042048 2 F s 47 2.739513 2 F s
64 -2.009214 2 F dxx 67 -1.999583 2 F dyy
69 -1.999582 2 F dzz 73 -1.955657 2 F dyy
75 -1.955659 2 F dzz 70 -1.926980 2 F dxx
Vector 75 Occ=0.000000D+00 E= 3.009995D+02
MO Center= -1.4D-01, -3.6D-15, -3.7D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.478474 1 Pt s 2 -4.539406 1 Pt s
19 -3.861903 1 Pt dxx 22 -3.863953 1 Pt dyy
24 -3.863952 1 Pt dzz 3 -3.486698 1 Pt s
1 3.408567 1 Pt s 5 -0.282103 1 Pt s
28 0.073770 1 Pt dyy 30 0.073769 1 Pt dzz
Task times cpu: 31.5s wall: 35.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-130535.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 44 is plotted
max element 0.327011449905980
Task times cpu: 0.5s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-130535.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 45 is plotted
max element 0.314951971412656
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-130535.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 42 is plotted
max element 0.331983930537216
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-130535.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 43 is plotted
max element 0.329025867785809
Task times cpu: 0.5s wall: 0.8s
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: 1.18e+04 1.18e+04 7.21e+04 4.32e+04 3.82e+04 2348 0 7872
number of processes/call 1.85e+13 8.05e+11 6.39e+13 0.00e+00 0.00e+00
bytes total: 5.61e+08 1.04e+08 1.65e+08 0.00e+00 0.00e+00 6.30e+04
bytes remote: 3.43e+08 5.03e+07 1.21e+08 -1.92e+03 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 473720 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 20, address 0x10d21908:
type of elements: double precision
number of elements: 176
address of client space: 0x10d21980
index for client space: 8289977
total number of bytes: 1536
heap block 'bqdata c', handle 19, address 0x10d20818:
type of elements: double precision
number of elements: 528
address of client space: 0x10d20880
index for client space: 8289433
total number of bytes: 4336
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 41 57
current total bytes 5872 0
maximum total bytes 298816 42279704
maximum total K-bytes 299 42280
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, 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. Cauët, 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. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, 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,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
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: 241.7s wall: 277.8s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME