Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=78304
bylaska@archive.emsl.pnl.gov:chemdb2/64/78/nwchemarrows-2023-9-4-2-51-179015.out-441875-2023-9-4-3:37:51
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-9-4-2-51-179015.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 179015 ########################
#
# NWChemJobId: 64f5a0e60d00522e0e54c2e6
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Sep 4 02:18:10 2023
# - adding tag osmiles:[Pd]:osmiles to input deck.
#
# - pubchem_synonyms = ['7440-05-3', 'Palladium', 'Pd', 'Palladium Black', 'Palladium on carbon', 'paladio', 'Palladium, element', 'Palladium powder', 'Palladium element', '46Pd', 'Palladium on barium sulfate', 'Palladium on calcium carbonate', 'Palladex
#
# - queue_number = 179015
# - mformula = Pd1
# - name = [Pd]
# - smiles = [Pd]
# - csmiles = [Pd]
# - InChI = InChI=1S/Pd
# - InChIKey = KDLHZDBZIXYQEI-UHFFFAOYSA-N
# - pubchem_cid = 23938
# - pubchem_smiles = [Pd]
# - pubchem_iupac = palladium
# - pubchem_synonym0 = 7440-05-3
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
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# Pd
#
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#
#
title "swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:[Pd]:osmiles
echo
start dft-pbe-179015
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Pd 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
Pd library Def2-TZVP
end
ecp
Pd library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-179015.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
23
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-179015.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
24
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 179015 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow12
program = /home/bylaska/bin/nwchem
date = Mon Sep 4 02:51:06 2023
compiled = Mon_Dec_19_15:45:12_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cd
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-9-4-2-51-179015.nw
prefix = dft-pbe-179015.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179015.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
--------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Pd 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
Pd (Palladium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.80000000E+01 -0.166054
1 S 1.46621343E+01 0.349000
2 S 5.63887093E+00 1.000000
3 S 1.31989533E+00 1.000000
4 S 5.78179085E-01 1.000000
5 S 1.03521662E-01 1.000000
6 S 3.75484427E-02 1.000000
7 P 1.25528993E+01 0.061729
7 P 7.24444964E+00 -0.241786
7 P 1.89059411E+00 0.494532
7 P 9.07371688E-01 0.504544
8 P 4.08772108E-01 1.000000
9 P 1.15000000E-01 1.000000
10 P 3.70000000E-02 1.000000
11 D 2.23574576E+01 0.003956
11 D 1.06825264E+01 -0.014039
11 D 2.48582326E+00 0.242195
11 D 1.07353339E+00 0.425803
12 D 4.26138429E-01 1.000000
13 D 1.50463554E-01 1.000000
14 F 1.24629000E+00 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd Def2-TZVP 14 40 6s4p3d1f
library name resolved from: .nwchemrc
library file name is:
ECP "ecp basis" -> "" (cartesian)
-----
Pd (Palladium) Replaces 28 electrons
---------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 13.270000 -31.929554
1 U L Both 2.00 6.630000 -5.398217
2 U-s Both 2.00 12.430000 240.229040
2 U-s Both 2.00 6.170759 35.171943
2 U-s Both 2.00 13.270000 31.929554
2 U-s Both 2.00 6.630000 5.398217
3 U-p Both 2.00 11.080000 170.417276
3 U-p Both 2.00 5.829554 28.472133
3 U-p Both 2.00 13.270000 31.929554
3 U-p Both 2.00 6.630000 5.398217
4 U-d Both 2.00 9.510000 69.013845
4 U-d Both 2.00 4.139781 11.750862
4 U-d Both 2.00 13.270000 31.929554
4 U-d Both 2.00 6.630000 5.398217
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pd 1.40 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -145.74796260
Non-variational initial energy
------------------------------
Total energy = -126.401560
1-e energy = -223.548730
2-e energy = 97.147170
HOMO = -0.488313
LUMO = -0.267700
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179015.movecs
Time after variat. SCF: 4.8
Time prior to 1st pass: 4.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244766
Stack Space remaining (MW): 62.26 62258868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -127.6711071870 -1.28D+02 1.13D-01 2.11D+00 5.1
d= 0,ls=0.5,diis 2 -116.6046980009 1.11D+01 2.88D-02 4.45D+01 5.4
d= 0,ls=0.5,diis 3 -118.3731172488 -1.77D+00 2.15D-02 3.11D+01 5.7
d= 0,ls=0.5,diis 4 -119.3152505227 -9.42D-01 1.35D-02 2.52D+01 6.0
d= 0,ls=0.5,diis 5 -119.7703751349 -4.55D-01 9.28D-03 2.27D+01 6.3
d= 0,ls=0.5,diis 6 -120.0710739461 -3.01D-01 1.72D-02 2.09D+01 6.7
d= 0,ls=0.5,diis 7 -120.6560966209 -5.85D-01 8.56D-02 1.69D+01 7.0
d= 0,ls=0.5,diis 8 -127.4238976507 -6.77D+00 1.59D-02 3.17D+00 7.3
d= 0,ls=0.5,diis 9 -127.3432037301 8.07D-02 5.87D-03 4.14D+00 7.6
d= 0,ls=0.5,diis 10 -127.4057926001 -6.26D-02 1.41D-02 3.32D+00 8.0
d= 0,ls=0.5,diis 11 -127.5657409026 -1.60D-01 1.38D-02 1.23D+00 8.2
d= 0,ls=0.5,diis 12 -127.6544977192 -8.88D-02 6.68D-03 1.99D-01 8.6
Resetting Diis
d= 0,ls=0.5,diis 13 -127.6710334304 -1.65D-02 4.35D-03 4.26D-02 8.9
d= 0,ls=0.5,diis 14 -127.6751488435 -4.12D-03 4.16D-03 9.39D-03 9.2
d= 0,ls=0.5,diis 15 -127.6762278895 -1.08D-03 2.14D-03 5.64D-03 9.6
d= 0,ls=0.5,diis 16 -127.6766120004 -3.84D-04 1.01D-03 8.51D-04 9.9
d= 0,ls=0.5,diis 17 -127.6767091728 -9.72D-05 5.85D-04 7.88D-05 10.2
d= 0,ls=0.5,diis 18 -127.6767460315 -3.69D-05 4.89D-04 3.60D-05 10.5
d= 0,ls=0.5,diis 19 -127.6768026931 -5.67D-05 6.27D-04 6.55D-05 10.8
d= 0,ls=0.5,diis 20 -127.6769438466 -1.41D-04 9.79D-04 1.71D-04 11.1
d= 0,ls=0.5,diis 21 -127.6773171569 -3.73D-04 1.59D-03 4.59D-04 11.4
d= 0,ls=0.5,diis 22 -127.6783118915 -9.95D-04 2.59D-03 1.26D-03 11.7
d= 0,ls=0.5,diis 23 -127.6809218694 -2.61D-03 4.17D-03 3.43D-03 12.1
d= 0,ls=0.5,diis 24 -127.6874822585 -6.56D-03 6.56D-03 9.56D-03 12.4
d= 0,ls=0.5,diis 25 -127.7023171347 -1.48D-02 9.65D-03 2.87D-02 12.7
d= 0,ls=0.5,diis 26 -127.7285171590 -2.62D-02 1.25D-02 9.14D-02 13.1
d= 0,ls=0.5,diis 27 -127.7560958081 -2.76D-02 1.35D-02 2.87D-01 13.4
d= 0,ls=0.5,diis 28 -127.7626633789 -6.57D-03 1.22D-02 7.17D-01 13.7
d= 0,ls=0.5,diis 29 -127.7437072664 1.90D-02 9.72D-03 1.30D+00 14.0
d= 0,ls=0.5,diis 30 -127.7164524626 2.73D-02 7.27D-03 1.81D+00 14.3
d= 0,ls=0.5,diis 31 -127.6943330819 2.21D-02 5.30D-03 2.17D+00 14.6
d= 0,ls=0.5,diis 32 -127.6799605676 1.44D-02 3.83D-03 2.38D+00 15.0
d= 0,ls=0.5,diis 33 -127.6720956339 7.86D-03 2.75D-03 2.49D+00 15.3
d= 0,ls=0.5,diis 34 -127.6685041177 3.59D-03 1.98D-03 2.54D+00 15.6
d= 0,ls=0.5,diis 35 -127.6660200399 2.48D-03 1.44D-03 2.57D+00 15.9
d= 0,ls=0.5,diis 36 -127.6640301408 1.99D-03 1.01D-03 2.60D+00 16.3
d= 0,ls=0.5,diis 37 -127.6644585254 -4.28D-04 7.07D-04 2.60D+00 16.6
d= 0,ls=0.5,diis 38 -127.6614099248 3.05D-03 1.83D-03 2.65D+00 16.9
d= 0,ls=0.5,diis 39 -127.7001124639 -3.87D-02 3.95D-03 2.13D+00 17.2
d= 0,ls=0.5,diis 40 -127.7822958334 -8.22D-02 4.92D-03 1.11D+00 17.6
d= 0,ls=0.5,diis 41 -127.8521690061 -6.99D-02 3.61D-03 2.85D-01 17.9
d= 0,ls=0.5,diis 42 -127.8760208561 -2.39D-02 1.65D-03 3.51D-02 18.2
d= 0,ls=0.5,diis 43 -127.8796441597 -3.62D-03 7.93D-04 5.98D-03 18.5
d= 0,ls=0.5,diis 44 -127.8803018592 -6.58D-04 4.34D-04 1.52D-03 18.9
d= 0,ls=0.5,diis 45 -127.8804709913 -1.69D-04 2.72D-04 4.90D-04 19.2
d= 0,ls=0.5,diis 46 -127.8805346162 -6.36D-05 1.95D-04 1.58D-04 19.5
d= 0,ls=0.5,diis 47 -127.8805651424 -3.05D-05 1.37D-04 6.32D-05 19.8
d= 0,ls=0.5,diis 48 -127.8805807576 -1.56D-05 1.01D-04 3.59D-05 20.2
d= 0,ls=0.5,diis 49 -127.8805916472 -1.09D-05 9.20D-05 3.94D-05 20.5
d= 0,ls=0.5,diis 50 -127.8806015002 -9.85D-06 7.68D-05 4.08D-05 20.8
d= 0,ls=0.5,diis 51 -127.8806075167 -6.02D-06 6.83D-05 5.68D-05 21.1
d= 0,ls=0.5,diis 52 -127.8806141395 -6.62D-06 6.45D-05 5.77D-05 21.5
d= 0,ls=0.5,diis 53 -127.8806205223 -6.38D-06 6.16D-05 5.55D-05 21.8
d= 0,ls=0.5,diis 54 -127.8806264863 -5.96D-06 6.28D-05 5.32D-05 22.1
d= 0,ls=0.5,diis 55 -127.8806327442 -6.26D-06 5.82D-05 4.54D-05 22.4
d= 0,ls=0.5,diis 56 -127.8806380761 -5.33D-06 5.26D-05 4.27D-05 22.7
d= 0,ls=0.5,diis 57 -127.8806425347 -4.46D-06 5.16D-05 4.25D-05 23.1
d= 0,ls=0.5,diis 58 -127.8806469874 -4.45D-06 4.97D-05 3.91D-05 23.4
d= 0,ls=0.5,diis 59 -127.8806510856 -4.10D-06 4.73D-05 3.64D-05 23.7
d= 0,ls=0.5,diis 60 -127.8806548946 -3.81D-06 4.81D-05 3.34D-05 24.0
d= 0,ls=0.5,diis 61 -127.8806585452 -3.65D-06 4.62D-05 3.10D-05 24.4
d= 0,ls=0.5,diis 62 -127.8806618924 -3.35D-06 4.31D-05 2.94D-05 24.7
d= 0,ls=0.5,diis 63 -127.8806649730 -3.08D-06 4.13D-05 2.72D-05 25.0
d= 0,ls=0.5,diis 64 -127.8806678740 -2.90D-06 4.03D-05 2.45D-05 25.3
d= 0,ls=0.5,diis 65 -127.8806705582 -2.68D-06 3.89D-05 2.26D-05 25.7
d= 0,ls=0.5,diis 66 -127.8806730420 -2.48D-06 3.75D-05 2.09D-05 26.0
d= 0,ls=0.5,diis 67 -127.8806753567 -2.31D-06 3.63D-05 1.93D-05 26.3
d= 0,ls=0.5,diis 68 -127.8806775226 -2.17D-06 3.50D-05 1.77D-05 26.6
d= 0,ls=0.5,diis 69 -127.8806795191 -2.00D-06 3.34D-05 1.65D-05 26.9
d= 0,ls=0.5,diis 70 -127.8806813433 -1.82D-06 3.22D-05 1.55D-05 27.3
d= 0,ls=0.5,diis 71 -127.8806830534 -1.71D-06 3.08D-05 1.45D-05 27.6
d= 0,ls=0.5,diis 72 -127.8806846373 -1.58D-06 3.01D-05 1.35D-05 27.9
d= 0,ls=0.5,diis 73 -127.8806861388 -1.50D-06 2.87D-05 1.24D-05 28.2
d= 0,ls=0.5,diis 74 -127.8806875048 -1.37D-06 2.65D-05 1.16D-05 28.5
d= 0,ls=0.5,diis 75 -127.8806887241 -1.22D-06 2.77D-05 1.10D-05 28.9
d= 0,ls=0.5,diis 76 -127.8806899644 -1.24D-06 2.66D-05 9.98D-06 29.2
d= 0,ls=0.5,diis 77 -127.8806910974 -1.13D-06 2.55D-05 9.36D-06 29.5
d= 0,ls=0.5,diis 78 -127.8806921682 -1.07D-06 2.47D-05 8.49D-06 29.8
d= 0,ls=0.5,diis 79 -127.8806931607 -9.93D-07 2.39D-05 7.82D-06 30.2
d= 0,ls=0.5,diis 80 -127.8806940812 -9.20D-07 2.30D-05 7.25D-06 30.5
d= 0,ls=0.5,diis 81 -127.8806949399 -8.59D-07 2.22D-05 6.70D-06 30.8
d= 0,ls=0.5,diis 82 -127.8806957372 -7.97D-07 2.15D-05 6.21D-06 31.2
d= 0,ls=0.5,diis 83 -127.8806964808 -7.44D-07 2.05D-05 5.76D-06 31.5
d= 0,ls=0.5,diis 84 -127.8806971678 -6.87D-07 1.99D-05 5.34D-06 31.8
d= 0,ls=0.5,diis 85 -127.8806978145 -6.47D-07 1.92D-05 4.90D-06 32.1
d= 0,ls=0.5,diis 86 -127.8806984113 -5.97D-07 1.84D-05 4.57D-06 32.5
d= 0,ls=0.5,diis 87 -127.8806989628 -5.52D-07 1.78D-05 4.26D-06 32.8
d= 0,ls=0.5,diis 88 -127.8806994785 -5.16D-07 1.72D-05 3.97D-06 33.1
d= 0,ls=0.5,diis 89 -127.8806999579 -4.79D-07 1.66D-05 3.71D-06 33.4
d= 0,ls=0.5,diis 90 -127.8807004058 -4.48D-07 1.60D-05 3.46D-06 33.7
d= 0,ls=0.5,diis 91 -127.8807008220 -4.16D-07 1.54D-05 3.22D-06 34.0
d= 0,ls=0.5,diis 92 -127.8807012105 -3.88D-07 1.49D-05 3.00D-06 34.4
d= 0,ls=0.5,diis 93 -127.8807015723 -3.62D-07 1.44D-05 2.79D-06 34.7
d= 0,ls=0.5,diis 94 -127.8807019092 -3.37D-07 1.39D-05 2.59D-06 35.0
d= 0,ls=0.5,diis 95 -127.8807022238 -3.15D-07 1.35D-05 2.41D-06 35.3
d= 0,ls=0.5,diis 96 -127.8807025179 -2.94D-07 1.30D-05 2.24D-06 35.6
d= 0,ls=0.5,diis 97 -127.8807027917 -2.74D-07 1.26D-05 2.09D-06 36.0
d= 0,ls=0.5,diis 98 -127.8807030471 -2.55D-07 1.21D-05 1.94D-06 36.3
d= 0,ls=0.5,diis 99 -127.8807032853 -2.38D-07 1.17D-05 1.81D-06 36.6
d= 0,ls=0.5,diis 100 -127.8807035075 -2.22D-07 1.13D-05 1.67D-06 36.9
d= 0,ls=0.5,diis 101 -127.8807037140 -2.07D-07 1.09D-05 1.56D-06 37.2
d= 0,ls=0.5,diis 102 -127.8807039066 -1.93D-07 1.05D-05 1.46D-06 37.6
d= 0,ls=0.5,diis 103 -127.8807040861 -1.80D-07 1.02D-05 1.36D-06 37.9
d= 0,ls=0.5,diis 104 -127.8807042536 -1.67D-07 9.79D-06 1.26D-06 38.2
Total DFT energy = -127.880704408937
One electron energy = -227.612988896898
Coulomb energy = 112.598543076409
Exchange-Corr. energy = -12.866258588448
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000006
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-3.185060D+00
MO Center= -1.4D-11, -2.4D-11, -5.5D-12, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.920141 1 Pd s 2 -0.698922 1 Pd s
4 0.394911 1 Pd s 1 0.188799 1 Pd s
Vector 2 Occ=2.000000D+00 E=-1.907421D+00
MO Center= 2.2D-11, 7.5D-13, -3.5D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.864715 1 Pd px 10 0.156623 1 Pd px
8 0.138891 1 Pd py 11 0.025157 1 Pd py
Vector 3 Occ=2.000000D+00 E=-1.907419D+00
MO Center= -3.4D-12, 5.4D-12, 1.7D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.788892 1 Pd pz 8 0.373750 1 Pd py
12 0.142890 1 Pd pz 7 -0.071745 1 Pd px
11 0.067696 1 Pd py
Vector 4 Occ=2.000000D+00 E=-1.907418D+00
MO Center= -5.1D-12, 1.9D-11, -1.1D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.779876 1 Pd py 9 -0.380357 1 Pd pz
11 0.141257 1 Pd py 7 -0.119617 1 Pd px
12 -0.068893 1 Pd pz
Vector 5 Occ=2.000000D+00 E=-1.340474D-01
MO Center= 9.8D-11, 4.6D-11, 2.8D-11, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.437574 1 Pd d 2 21 -0.371833 1 Pd d 0
28 0.260013 1 Pd d 2 26 -0.220949 1 Pd d 0
19 0.185901 1 Pd d -2 33 0.178531 1 Pd d 2
31 -0.151709 1 Pd d 0 24 0.110465 1 Pd d -2
20 -0.094974 1 Pd d -1 29 0.075848 1 Pd d -2
Vector 6 Occ=2.000000D+00 E=-1.340473D-01
MO Center= 7.5D-11, 3.6D-11, 5.3D-11, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.562807 1 Pd d 1 27 0.334428 1 Pd d 1
32 0.229626 1 Pd d 1 19 -0.204287 1 Pd d -2
24 -0.121390 1 Pd d -2 20 -0.097146 1 Pd d -1
29 -0.083349 1 Pd d -2 23 0.072912 1 Pd d 2
25 -0.057726 1 Pd d -1 28 0.043326 1 Pd d 2
Vector 7 Occ=2.000000D+00 E=-1.340471D-01
MO Center= 6.0D-11, 8.4D-11, -2.4D-11, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.532059 1 Pd d -2 24 0.316158 1 Pd d -2
22 0.218002 1 Pd d 1 29 0.217081 1 Pd d -2
23 -0.204749 1 Pd d 2 27 0.129540 1 Pd d 1
28 -0.121665 1 Pd d 2 32 0.088945 1 Pd d 1
33 -0.083538 1 Pd d 2 21 0.026903 1 Pd d 0
Vector 8 Occ=2.000000D+00 E=-1.340464D-01
MO Center= -1.6D-11, 9.8D-11, 2.5D-11, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.422892 1 Pd d 0 20 -0.349567 1 Pd d -1
26 0.251289 1 Pd d 0 23 0.243585 1 Pd d 2
25 -0.207718 1 Pd d -1 31 0.172541 1 Pd d 0
28 0.144742 1 Pd d 2 30 -0.142625 1 Pd d -1
33 0.099383 1 Pd d 2 19 0.093919 1 Pd d -2
Vector 9 Occ=2.000000D+00 E=-1.340457D-01
MO Center= -8.1D-12, 1.1D-10, 3.3D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.482282 1 Pd d -1 25 0.286580 1 Pd d -1
23 0.274341 1 Pd d 2 21 0.235405 1 Pd d 0
30 0.196774 1 Pd d -1 28 0.163018 1 Pd d 2
26 0.139881 1 Pd d 0 33 0.111933 1 Pd d 2
31 0.096046 1 Pd d 0 19 0.071482 1 Pd d -2
Vector 10 Occ=0.000000D+00 E=-1.163109D-01
MO Center= 6.4D-10, 1.1D-09, 2.6D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.638192 1 Pd s 6 0.512466 1 Pd s
3 -0.376311 1 Pd s 2 0.208520 1 Pd s
4 -0.201133 1 Pd s 1 -0.052911 1 Pd s
Vector 11 Occ=0.000000D+00 E= 3.743645D-03
MO Center= 9.0D-11, -2.9D-10, -7.2D-10, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.722158 1 Pd pz 17 0.361561 1 Pd py
15 0.237598 1 Pd pz 9 -0.148913 1 Pd pz
14 0.118957 1 Pd py 8 -0.074556 1 Pd py
16 -0.046891 1 Pd px
Vector 12 Occ=0.000000D+00 E= 3.744360D-03
MO Center= -9.1D-10, -1.0D-10, 4.4D-11, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.795196 1 Pd px 13 0.261640 1 Pd px
7 -0.163977 1 Pd px 17 0.146994 1 Pd py
14 0.048365 1 Pd py 8 -0.030312 1 Pd py
Vector 13 Occ=0.000000D+00 E= 3.744584D-03
MO Center= 2.0D-10, -7.1D-10, 4.2D-10, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.708584 1 Pd py 18 -0.363922 1 Pd pz
14 0.233147 1 Pd py 8 -0.146118 1 Pd py
16 -0.141035 1 Pd px 15 -0.119742 1 Pd pz
9 0.075045 1 Pd pz 13 -0.046405 1 Pd px
7 0.029083 1 Pd px
Vector 14 Occ=0.000000D+00 E= 1.160522D-01
MO Center= 9.6D-10, 1.7D-09, 3.8D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.100826 1 Pd s 6 -1.862769 1 Pd s
4 -0.399265 1 Pd s 3 -0.271023 1 Pd s
2 0.176837 1 Pd s 1 -0.043965 1 Pd s
Vector 15 Occ=0.000000D+00 E= 1.899141D-01
MO Center= 8.1D-11, -3.5D-10, -8.0D-10, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.338651 1 Pd pz 18 -1.032425 1 Pd pz
14 0.678372 1 Pd py 17 -0.523190 1 Pd py
9 -0.219553 1 Pd pz 12 -0.147459 1 Pd pz
8 -0.111261 1 Pd py 13 -0.081759 1 Pd px
11 -0.074726 1 Pd py 16 0.063056 1 Pd px
Vector 16 Occ=0.000000D+00 E= 1.899152D-01
MO Center= -9.7D-10, -8.3D-11, 2.2D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.488809 1 Pd px 16 -1.148240 1 Pd px
7 -0.244181 1 Pd px 14 0.205251 1 Pd py
10 -0.163999 1 Pd px 17 -0.158299 1 Pd py
8 -0.033663 1 Pd py
Vector 17 Occ=0.000000D+00 E= 1.899159D-01
MO Center= 1.6D-10, -8.8D-10, 4.9D-10, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.325343 1 Pd py 17 -1.022170 1 Pd py
15 -0.683155 1 Pd pz 18 0.526883 1 Pd pz
8 -0.217371 1 Pd py 13 -0.188718 1 Pd px
11 -0.145992 1 Pd py 16 0.145549 1 Pd px
9 0.112045 1 Pd pz 12 0.075252 1 Pd pz
Vector 18 Occ=0.000000D+00 E= 3.837438D-01
MO Center= -1.2D-10, -1.5D-10, 6.5D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.984142 1 Pd d 2 30 0.503101 1 Pd d -1
28 -0.385720 1 Pd d 2 23 -0.277794 1 Pd d 2
29 0.223332 1 Pd d -2 25 -0.197184 1 Pd d -1
31 -0.198061 1 Pd d 0 20 -0.142011 1 Pd d -1
24 -0.087532 1 Pd d -2 26 0.077627 1 Pd d 0
Vector 19 Occ=0.000000D+00 E= 3.837440D-01
MO Center= -1.4D-10, -7.6D-11, -1.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.005765 1 Pd d 1 29 -0.436502 1 Pd d -2
27 -0.394194 1 Pd d 1 22 -0.283898 1 Pd d 1
30 -0.241159 1 Pd d -1 33 0.196017 1 Pd d 2
24 0.171081 1 Pd d -2 19 0.123212 1 Pd d -2
31 -0.109964 1 Pd d 0 25 0.094519 1 Pd d -1
Vector 20 Occ=0.000000D+00 E= 3.837440D-01
MO Center= -4.7D-11, -1.4D-10, -1.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.780200 1 Pd d 0 30 0.756229 1 Pd d -1
26 -0.305788 1 Pd d 0 25 -0.296393 1 Pd d -1
29 -0.252796 1 Pd d -2 21 -0.220227 1 Pd d 0
20 -0.213461 1 Pd d -1 32 0.190632 1 Pd d 1
33 -0.173001 1 Pd d 2 24 0.099079 1 Pd d -2
Vector 21 Occ=0.000000D+00 E= 3.837442D-01
MO Center= -1.0D-10, -1.3D-10, 5.1D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.992803 1 Pd d -2 32 0.503701 1 Pd d 1
24 -0.389115 1 Pd d -2 19 -0.280239 1 Pd d -2
33 -0.246320 1 Pd d 2 27 -0.197418 1 Pd d 1
22 -0.142180 1 Pd d 1 28 0.096542 1 Pd d 2
31 0.078251 1 Pd d 0 23 0.069529 1 Pd d 2
Vector 22 Occ=0.000000D+00 E= 3.837445D-01
MO Center= 2.8D-11, -1.9D-10, -4.7D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.802879 1 Pd d 0 30 -0.650399 1 Pd d -1
33 0.461744 1 Pd d 2 26 -0.314677 1 Pd d 0
25 0.254914 1 Pd d -1 21 -0.226629 1 Pd d 0
20 0.183588 1 Pd d -1 28 -0.180974 1 Pd d 2
29 0.144203 1 Pd d -2 23 -0.130337 1 Pd d 2
Vector 23 Occ=0.000000D+00 E= 1.442333D+00
MO Center= 1.3D-10, 7.5D-11, 1.2D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.032002 1 Pd px 7 -1.276675 1 Pd px
13 -1.227127 1 Pd px 16 0.454211 1 Pd px
11 0.404356 1 Pd py 8 -0.254050 1 Pd py
14 -0.244191 1 Pd py 17 0.090385 1 Pd py
Vector 24 Occ=0.000000D+00 E= 1.442334D+00
MO Center= 2.7D-11, 7.6D-11, 7.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.969096 1 Pd pz 9 -1.237153 1 Pd pz
15 -1.189138 1 Pd pz 11 0.632580 1 Pd py
18 0.440149 1 Pd pz 8 -0.397440 1 Pd py
14 -0.382015 1 Pd py 17 0.141399 1 Pd py
10 -0.122674 1 Pd px 7 0.077074 1 Pd px
Vector 25 Occ=0.000000D+00 E= 1.442334D+00
MO Center= 1.1D-11, 1.5D-10, -2.0D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.931032 1 Pd py 8 -1.213238 1 Pd py
14 -1.166152 1 Pd py 12 -0.644356 1 Pd pz
17 0.431642 1 Pd py 9 0.404839 1 Pd pz
15 0.389127 1 Pd pz 10 -0.385312 1 Pd px
7 0.242086 1 Pd px 13 0.232690 1 Pd px
Vector 26 Occ=0.000000D+00 E= 1.785998D+00
MO Center= -7.5D-11, -1.4D-10, -3.0D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.533276 1 Pd s 3 3.486981 1 Pd s
5 1.533878 1 Pd s 2 -1.031223 1 Pd s
6 -0.683213 1 Pd s 1 0.264150 1 Pd s
Vector 27 Occ=0.000000D+00 E= 1.850178D+00
MO Center= -6.8D-11, -2.7D-11, -7.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.246368 1 Pd d 2 23 -0.885568 1 Pd d 2
26 -0.825403 1 Pd d 0 21 0.586464 1 Pd d 0
33 -0.554722 1 Pd d 2 24 0.421445 1 Pd d -2
31 0.367363 1 Pd d 0 19 -0.299445 1 Pd d -2
29 -0.187573 1 Pd d -2 27 -0.045785 1 Pd d 1
Vector 28 Occ=0.000000D+00 E= 1.850178D+00
MO Center= -5.1D-11, -2.0D-11, -3.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.412281 1 Pd d 1 22 -1.003452 1 Pd d 1
32 -0.628565 1 Pd d 1 24 -0.550465 1 Pd d -2
19 0.391116 1 Pd d -2 25 -0.263303 1 Pd d -1
29 0.244996 1 Pd d -2 28 0.216808 1 Pd d 2
20 0.187082 1 Pd d -1 23 -0.154046 1 Pd d 2
Vector 29 Occ=0.000000D+00 E= 1.850179D+00
MO Center= -4.7D-11, -6.2D-11, 2.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.345855 1 Pd d -2 19 -0.956255 1 Pd d -2
29 -0.599001 1 Pd d -2 27 0.562205 1 Pd d 1
28 -0.492226 1 Pd d 2 22 -0.399457 1 Pd d 1
23 0.349736 1 Pd d 2 32 -0.250221 1 Pd d 1
33 0.219075 1 Pd d 2 25 -0.194705 1 Pd d -1
Vector 30 Occ=0.000000D+00 E= 1.850179D+00
MO Center= 1.9D-11, -5.9D-11, -1.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.243120 1 Pd d -1 20 -0.883260 1 Pd d -1
26 0.735696 1 Pd d 0 30 -0.553276 1 Pd d -1
21 -0.522726 1 Pd d 0 28 0.423166 1 Pd d 2
31 -0.327437 1 Pd d 0 23 -0.300668 1 Pd d 2
27 0.283293 1 Pd d 1 24 0.262138 1 Pd d -2
Vector 31 Occ=0.000000D+00 E= 1.850179D+00
MO Center= 1.6D-11, -6.5D-11, -1.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.088257 1 Pd d 0 25 -0.872840 1 Pd d -1
21 -0.773227 1 Pd d 0 28 0.626772 1 Pd d 2
20 0.620169 1 Pd d -1 31 -0.484351 1 Pd d 0
23 -0.445333 1 Pd d 2 30 0.388475 1 Pd d -1
33 -0.278958 1 Pd d 2 24 0.232310 1 Pd d -2
Vector 32 Occ=0.000000D+00 E= 2.381245D+00
MO Center= -1.1D-11, -5.6D-12, -2.8D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.720580 1 Pd f 1 40 -0.508091 1 Pd f 3
34 0.415567 1 Pd f -3 36 -0.159709 1 Pd f -1
35 -0.125623 1 Pd f -2 37 0.092391 1 Pd f 0
Vector 33 Occ=0.000000D+00 E= 2.381245D+00
MO Center= -1.0D-11, -3.3D-12, -4.1D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.667324 1 Pd f 2 37 0.655255 1 Pd f 0
35 -0.281277 1 Pd f -2 34 -0.157939 1 Pd f -3
40 -0.096046 1 Pd f 3 38 -0.085894 1 Pd f 1
36 0.068225 1 Pd f -1
Vector 34 Occ=0.000000D+00 E= 2.381245D+00
MO Center= -7.5D-12, -1.0D-11, -6.5D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.739106 1 Pd f -3 40 0.539928 1 Pd f 3
37 0.271074 1 Pd f 0 36 -0.263469 1 Pd f -1
38 -0.130748 1 Pd f 1 35 0.044423 1 Pd f -2
Vector 35 Occ=0.000000D+00 E= 2.381245D+00
MO Center= -4.3D-12, -9.0D-12, -2.7D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.576165 1 Pd f 1 35 0.539732 1 Pd f -2
40 0.455611 1 Pd f 3 34 -0.309115 1 Pd f -3
39 -0.258783 1 Pd f 2 36 -0.068999 1 Pd f -1
37 0.043123 1 Pd f 0
Vector 36 Occ=0.000000D+00 E= 2.381246D+00
MO Center= -4.9D-12, -9.6D-12, 3.9D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.753056 1 Pd f -2 40 -0.457709 1 Pd f 3
38 -0.317278 1 Pd f 1 39 -0.244707 1 Pd f 2
34 0.242811 1 Pd f -3 36 0.059955 1 Pd f -1
Vector 37 Occ=0.000000D+00 E= 2.381247D+00
MO Center= 2.0D-12, -1.2D-11, -2.7D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.937816 1 Pd f -1 34 0.224609 1 Pd f -3
38 0.152524 1 Pd f 1 37 0.128220 1 Pd f 0
40 0.123784 1 Pd f 3 39 0.119298 1 Pd f 2
35 0.028173 1 Pd f -2
Vector 38 Occ=0.000000D+00 E= 2.381247D+00
MO Center= 1.4D-12, -1.2D-11, -1.2D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.685574 1 Pd f 0 39 0.642864 1 Pd f 2
34 -0.226104 1 Pd f -3 35 0.209600 1 Pd f -2
36 -0.112109 1 Pd f -1 40 -0.093242 1 Pd f 3
Vector 39 Occ=0.000000D+00 E= 3.136883D+01
MO Center= -1.1D-13, -1.9D-13, -4.3D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.342711 1 Pd s 3 -2.107428 1 Pd s
1 -1.878743 1 Pd s 4 1.232928 1 Pd s
5 -0.340598 1 Pd s 6 0.147311 1 Pd s
Vector 40 Occ=0.000000D+00 E= 1.065285D+02
MO Center= -3.8D-15, -6.8D-15, -1.5D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 2.066852 1 Pd s 2 -1.572485 1 Pd s
3 0.693833 1 Pd s 4 -0.386951 1 Pd s
5 0.105473 1 Pd s 6 -0.045679 1 Pd s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pd 1.40 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.06 |
----------------------------------------
| WALL | 0.01 | 0.06 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -127.88070441 0.0D+00 0.00000 0.00000 0.00000 0.00000 39.1
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -127.880704408937
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -127.880704 mode=accept
new step=-1.00 predicted energy= -127.880704
--------
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 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -127.880704408937
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pd 1.40 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.05 |
----------------------------------------
| WALL | 0.01 | 0.05 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -127.88070441 0.0D+00 0.00000 0.00000 0.00000 0.00000 39.7
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -127.88070441 0.0D+00 0.00000 0.00000 0.00000 0.00000 39.7
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 38.4s wall: 38.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -127.880704408937
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179015.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 39.9 date: Mon Sep 4 02:51:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 40.1
Time prior to 1st pass: 40.2
Total DFT energy = -127.880706550448
One electron energy = -227.613831848471
Coulomb energy = 112.599483843477
Exchange-Corr. energy = -12.866358545453
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000006
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd 0.010000 0.000000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 41.9 date: Mon Sep 4 02:51:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 42.2
Time prior to 1st pass: 42.2
Total DFT energy = -127.880706550447
One electron energy = -227.613831848471
Coulomb energy = 112.599483843477
Exchange-Corr. energy = -12.866358545453
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000006
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd -0.010000 0.000000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 43.9 date: Mon Sep 4 02:51:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 44.2
Time prior to 1st pass: 44.2
Total DFT energy = -127.880706550448
One electron energy = -227.613831848471
Coulomb energy = 112.599483843477
Exchange-Corr. energy = -12.866358545453
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000006
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd 0.000000 0.010000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 45.9 date: Mon Sep 4 02:51:51 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 46.2
Time prior to 1st pass: 46.2
Total DFT energy = -127.880706550447
One electron energy = -227.613831848470
Coulomb energy = 112.599483843476
Exchange-Corr. energy = -12.866358545453
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000006
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd 0.000000 -0.010000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 47.9 date: Mon Sep 4 02:51:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 48.2
Time prior to 1st pass: 48.2
Total DFT energy = -127.880706550448
One electron energy = -227.613831848471
Coulomb energy = 112.599483843476
Exchange-Corr. energy = -12.866358545453
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000006
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd 0.000000 0.000000 0.010000 -0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 50.0 date: Mon Sep 4 02:51:55 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 50.2
Time prior to 1st pass: 50.2
Total DFT energy = -127.880706550448
One electron energy = -227.613831848471
Coulomb energy = 112.599483843477
Exchange-Corr. energy = -12.866358545453
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000000006
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pd 0.000000 0.000000 -0.010000 -0.000000 0.000000 0.000000
finite difference hessian delta = 1.00000000000000002E-002
1 2 3
1 0.0000 -0.0000 -0.0000
2 -0.0000 -0.0000 0.0000
3 -0.0000 0.0000 -0.0000
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179015.hess
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-179015.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
--------------------------------------------------------------------------
Pd 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0590320D+02
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 1.20244D-26
2 -5.12408D-27 -1.43253D-26
3 -2.60168D-27 1.64282D-26 -1.44262D-26
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 39.871 cal/mol-K
- Translational = 39.871 cal/mol-K (mol. weight = 105.9032)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 12.1s wall: 12.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd Def2-TZVP 14 40 6s4p3d1f
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.223
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 62.100 angstrom**2
molecular volume = 46.016 angstrom**3
G(cav/disp) = 1.170 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 18.000 2.223
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pd 1.40 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Pd1 charge=0 mult=1
Time after variat. SCF: 52.3
Time prior to 1st pass: 52.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244222
Stack Space remaining (MW): 62.26 62258868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -127.8807044089 -1.28D+02 5.70D-04 1.18D-06 52.7
d= 0,ls=0.0,diis 2 -127.8807039464 4.62D-07 2.15D-04 4.30D-06 53.0
d= 0,ls=0.0,diis 3 -127.8807063569 -2.41D-06 7.04D-05 3.19D-07 53.3
d= 0,ls=0.0,diis 4 -127.8807065497 -1.93D-07 9.95D-06 1.58D-08 53.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243678
Stack Space remaining (MW): 62.26 62258868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -127.8807065541 -4.38D-09 2.21D-06 3.94D-10 54.1
Total DFT energy = -127.880706554092
One electron energy = -227.613443677827
Coulomb energy = 112.599046981599
Exchange-Corr. energy = -12.866309857876
Nuclear repulsion energy = 0.000000000000
COSMO energy = 0.000000000012
Numeric. integr. density = 18.000000000006
Total iterative time = 1.7s
COSMO solvation results
-----------------------
gas phase energy = -127.880706549707
sol phase energy = -127.880706554092
(electrostatic) solvation energy = 0.000000004385 ( 0.00 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-3.185075D+00
MO Center= 1.9D-14, 3.4D-14, 7.8D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.920142 1 Pd s 2 -0.698923 1 Pd s
4 0.394910 1 Pd s 1 0.188799 1 Pd s
Vector 2 Occ=2.000000D+00 E=-1.907434D+00
MO Center= 4.8D-14, 1.2D-13, 8.2D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.776413 1 Pd pz 8 0.402682 1 Pd py
12 0.140629 1 Pd pz 11 0.072936 1 Pd py
7 -0.047098 1 Pd px
Vector 3 Occ=2.000000D+00 E=-1.907433D+00
MO Center= 1.2D-13, 1.0D-13, 2.1D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.871084 1 Pd px 10 0.157776 1 Pd px
8 0.091501 1 Pd py
Vector 4 Occ=2.000000D+00 E=-1.907433D+00
MO Center= 4.4D-14, 1.6D-13, -1.7D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.772440 1 Pd py 9 -0.405391 1 Pd pz
11 0.139909 1 Pd py 7 -0.078633 1 Pd px
12 -0.073427 1 Pd pz
Vector 5 Occ=2.000000D+00 E=-1.340582D-01
MO Center= 1.8D-12, 1.7D-12, 2.5D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.427956 1 Pd d 0 20 0.320538 1 Pd d -1
23 -0.285530 1 Pd d 2 26 0.254297 1 Pd d 0
25 0.190468 1 Pd d -1 31 0.174601 1 Pd d 0
28 -0.169666 1 Pd d 2 30 0.130776 1 Pd d -1
33 -0.116493 1 Pd d 2 19 -0.064066 1 Pd d -2
Vector 6 Occ=2.000000D+00 E=-1.340582D-01
MO Center= 2.4D-12, 1.4D-12, 2.2D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.537960 1 Pd d 1 27 0.319664 1 Pd d 1
19 -0.276182 1 Pd d -2 32 0.219482 1 Pd d 1
24 -0.164111 1 Pd d -2 29 -0.112679 1 Pd d -2
23 0.063303 1 Pd d 2 20 -0.059764 1 Pd d -1
28 0.037616 1 Pd d 2 25 -0.035513 1 Pd d -1
Vector 7 Occ=2.000000D+00 E=-1.340576D-01
MO Center= -3.3D-13, 3.6D-12, 8.8D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.434687 1 Pd d 0 20 -0.346616 1 Pd d -1
26 0.258297 1 Pd d 0 23 0.245281 1 Pd d 2
25 -0.205964 1 Pd d -1 31 0.177348 1 Pd d 0
28 0.145749 1 Pd d 2 30 -0.141415 1 Pd d -1
33 0.100072 1 Pd d 2 19 0.054207 1 Pd d -2
Vector 8 Occ=2.000000D+00 E=-1.340573D-01
MO Center= 2.3D-12, 2.8D-12, -1.2D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.529548 1 Pd d -2 24 0.314664 1 Pd d -2
22 0.281980 1 Pd d 1 29 0.216050 1 Pd d -2
27 0.167556 1 Pd d 1 32 0.115045 1 Pd d 1
23 -0.112314 1 Pd d 2 28 -0.066739 1 Pd d 2
33 -0.045823 1 Pd d 2 20 -0.027535 1 Pd d -1
Vector 9 Occ=2.000000D+00 E=-1.340571D-01
MO Center= 1.1D-12, 3.5D-12, -1.3D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.463683 1 Pd d 2 20 0.382227 1 Pd d -1
28 0.275527 1 Pd d 2 25 0.227124 1 Pd d -1
33 0.189178 1 Pd d 2 30 0.155945 1 Pd d -1
19 0.097848 1 Pd d -2 24 0.058142 1 Pd d -2
29 0.039921 1 Pd d -2 22 0.038610 1 Pd d 1
Vector 10 Occ=0.000000D+00 E=-1.163153D-01
MO Center= 2.4D-11, 4.3D-11, 9.8D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.638184 1 Pd s 6 0.512488 1 Pd s
3 -0.376320 1 Pd s 2 0.208524 1 Pd s
4 -0.201127 1 Pd s 1 -0.052912 1 Pd s
Vector 11 Occ=0.000000D+00 E= 3.733883D-03
MO Center= 3.4D-12, -1.4D-11, 9.3D-12, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.717615 1 Pd py 18 -0.366772 1 Pd pz
14 0.236025 1 Pd py 8 -0.147960 1 Pd py
15 -0.120632 1 Pd pz 9 0.075622 1 Pd pz
16 -0.070931 1 Pd px
Vector 12 Occ=0.000000D+00 E= 3.734408D-03
MO Center= -1.5D-11, 1.3D-12, 5.3D-13, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.804650 1 Pd px 13 0.264654 1 Pd px
7 -0.165907 1 Pd px 17 0.083638 1 Pd py
14 0.027509 1 Pd py
Vector 13 Occ=0.000000D+00 E= 3.734645D-03
MO Center= 2.6D-12, -4.1D-12, -1.4D-11, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.721065 1 Pd pz 17 0.364084 1 Pd py
15 0.237164 1 Pd pz 9 -0.148673 1 Pd pz
14 0.119750 1 Pd py 8 -0.075069 1 Pd py
16 -0.045039 1 Pd px
Vector 14 Occ=0.000000D+00 E= 1.160385D-01
MO Center= 2.5D-11, 4.4D-11, 1.0D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.100832 1 Pd s 6 -1.862766 1 Pd s
4 -0.399270 1 Pd s 3 -0.271022 1 Pd s
2 0.176837 1 Pd s 1 -0.043965 1 Pd s
Vector 15 Occ=0.000000D+00 E= 1.898982D-01
MO Center= 5.0D-12, -3.7D-11, 2.0D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.335445 1 Pd py 17 -1.029911 1 Pd py
15 -0.677031 1 Pd pz 18 0.522134 1 Pd pz
8 -0.219029 1 Pd py 11 -0.147109 1 Pd py
13 -0.130849 1 Pd px 9 0.111041 1 Pd pz
16 0.100913 1 Pd px 12 0.074580 1 Pd pz
Vector 16 Occ=0.000000D+00 E= 1.898985D-01
MO Center= -3.8D-11, -2.0D-12, 3.5D-14, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.494859 1 Pd px 16 -1.152855 1 Pd px
7 -0.245175 1 Pd px 10 -0.164669 1 Pd px
14 0.154976 1 Pd py 17 -0.119520 1 Pd py
8 -0.025418 1 Pd py
Vector 17 Occ=0.000000D+00 E= 1.898986D-01
MO Center= 3.2D-12, -1.4D-11, -3.2D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.341734 1 Pd pz 18 -1.034764 1 Pd pz
14 0.671918 1 Pd py 17 -0.518192 1 Pd py
9 -0.220061 1 Pd pz 12 -0.147801 1 Pd pz
8 -0.110203 1 Pd py 13 -0.084721 1 Pd px
11 -0.074016 1 Pd py 16 0.065338 1 Pd px
Vector 18 Occ=0.000000D+00 E= 3.837396D-01
MO Center= -2.1D-12, -8.1D-12, 2.7D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.875535 1 Pd d 2 30 0.710882 1 Pd d -1
28 -0.343150 1 Pd d 2 25 -0.278617 1 Pd d -1
23 -0.247136 1 Pd d 2 20 -0.200660 1 Pd d -1
31 0.143693 1 Pd d 0 29 0.128807 1 Pd d -2
26 -0.056318 1 Pd d 0 24 -0.050483 1 Pd d -2
Vector 19 Occ=0.000000D+00 E= 3.837396D-01
MO Center= -4.8D-12, -6.0D-12, 2.6D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.018699 1 Pd d -2 32 0.495986 1 Pd d 1
24 -0.399260 1 Pd d -2 19 -0.287547 1 Pd d -2
27 -0.194392 1 Pd d 1 33 -0.164029 1 Pd d 2
22 -0.140001 1 Pd d 1 28 0.064288 1 Pd d 2
23 0.046300 1 Pd d 2
Vector 20 Occ=0.000000D+00 E= 3.837397D-01
MO Center= 8.3D-13, -7.7D-12, -1.9D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.781352 1 Pd d 0 30 -0.705919 1 Pd d -1
33 0.433430 1 Pd d 2 26 -0.306236 1 Pd d 0
25 0.276672 1 Pd d -1 21 -0.220551 1 Pd d 0
20 0.199259 1 Pd d -1 28 -0.169874 1 Pd d 2
23 -0.122343 1 Pd d 2 29 0.098706 1 Pd d -2
Vector 21 Occ=0.000000D+00 E= 3.837398D-01
MO Center= -5.1D-12, -2.7D-12, -4.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.028972 1 Pd d 1 29 -0.489261 1 Pd d -2
27 -0.403286 1 Pd d 1 22 -0.290446 1 Pd d 1
24 0.191756 1 Pd d -2 19 0.138103 1 Pd d -2
33 0.075850 1 Pd d 2 30 -0.071423 1 Pd d -1
31 0.041893 1 Pd d 0 28 -0.029728 1 Pd d 2
Vector 22 Occ=0.000000D+00 E= 3.837398D-01
MO Center= -4.3D-12, -3.1D-12, -5.2D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.823308 1 Pd d 0 33 -0.568936 1 Pd d 2
30 0.549455 1 Pd d -1 26 -0.322679 1 Pd d 0
21 -0.232394 1 Pd d 0 28 0.222983 1 Pd d 2
25 -0.215348 1 Pd d -1 23 0.160593 1 Pd d 2
20 -0.155094 1 Pd d -1 29 -0.085510 1 Pd d -2
Vector 23 Occ=0.000000D+00 E= 1.442323D+00
MO Center= 7.4D-13, 2.7D-12, 2.5D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.833029 1 Pd pz 9 -1.151664 1 Pd pz
15 -1.106966 1 Pd pz 11 0.959413 1 Pd py
8 -0.602784 1 Pd py 14 -0.579389 1 Pd py
18 0.409730 1 Pd pz 17 0.214454 1 Pd py
10 -0.109886 1 Pd px 7 0.069040 1 Pd px
Vector 24 Occ=0.000000D+00 E= 1.442324D+00
MO Center= 3.4D-12, 1.8D-12, 3.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.060380 1 Pd px 7 -1.294505 1 Pd px
13 -1.244262 1 Pd px 16 0.460549 1 Pd px
11 0.217450 1 Pd py 8 -0.136621 1 Pd py
14 -0.131318 1 Pd py 17 0.048606 1 Pd py
Vector 25 Occ=0.000000D+00 E= 1.442324D+00
MO Center= 6.1D-13, 4.0D-12, -9.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.823400 1 Pd py 8 -1.145614 1 Pd py
14 -1.101149 1 Pd py 12 -0.965636 1 Pd pz
9 0.606694 1 Pd pz 15 0.583147 1 Pd pz
17 0.407578 1 Pd py 18 -0.215845 1 Pd pz
10 -0.187893 1 Pd px 7 0.118050 1 Pd px
Vector 26 Occ=0.000000D+00 E= 1.785987D+00
MO Center= -2.2D-12, -4.0D-12, -9.0D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.533276 1 Pd s 3 3.486981 1 Pd s
5 1.533877 1 Pd s 2 -1.031223 1 Pd s
6 -0.683210 1 Pd s 1 0.264150 1 Pd s
Vector 27 Occ=0.000000D+00 E= 1.850169D+00
MO Center= -1.0D-12, -8.9D-13, -1.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.085150 1 Pd d 0 25 0.820956 1 Pd d -1
21 -0.771018 1 Pd d 0 28 -0.720111 1 Pd d 2
20 -0.583304 1 Pd d -1 23 0.511651 1 Pd d 2
31 -0.482969 1 Pd d 0 30 -0.365384 1 Pd d -1
33 0.320501 1 Pd d 2 24 -0.171012 1 Pd d -2
Vector 28 Occ=0.000000D+00 E= 1.850169D+00
MO Center= -1.4D-12, -7.5D-13, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.364815 1 Pd d 1 22 -0.969725 1 Pd d 1
24 -0.704206 1 Pd d -2 32 -0.607440 1 Pd d 1
19 0.500351 1 Pd d -2 29 0.313422 1 Pd d -2
28 0.169752 1 Pd d 2 25 -0.161880 1 Pd d -1
23 -0.120612 1 Pd d 2 20 0.115018 1 Pd d -1
Vector 29 Occ=0.000000D+00 E= 1.850170D+00
MO Center= 2.5D-13, -2.0D-12, -4.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.109210 1 Pd d 0 25 -0.874383 1 Pd d -1
21 -0.788113 1 Pd d 0 28 0.627279 1 Pd d 2
20 0.621264 1 Pd d -1 31 -0.493678 1 Pd d 0
23 -0.445692 1 Pd d 2 30 0.389163 1 Pd d -1
33 -0.279184 1 Pd d 2 24 0.138098 1 Pd d -2
Vector 30 Occ=0.000000D+00 E= 1.850170D+00
MO Center= -1.3D-12, -1.5D-12, 7.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.342657 1 Pd d -2 19 -0.953981 1 Pd d -2
27 0.720020 1 Pd d 1 29 -0.597578 1 Pd d -2
22 -0.511587 1 Pd d 1 32 -0.320460 1 Pd d 1
28 -0.295381 1 Pd d 2 23 0.209873 1 Pd d 2
33 0.131466 1 Pd d 2 25 -0.078654 1 Pd d -1
Vector 31 Occ=0.000000D+00 E= 1.850170D+00
MO Center= -5.9D-13, -1.9D-12, 7.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.177514 1 Pd d 2 25 0.971461 1 Pd d -1
23 -0.836644 1 Pd d 2 20 -0.690240 1 Pd d -1
33 -0.524077 1 Pd d 2 30 -0.432369 1 Pd d -1
24 0.260177 1 Pd d -2 19 -0.184861 1 Pd d -2
29 -0.115797 1 Pd d -2 27 0.104757 1 Pd d 1
Vector 32 Occ=0.000000D+00 E= 2.381233D+00
MO Center= -1.3D-13, -8.4D-14, -1.3D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.609854 1 Pd f 2 37 -0.542467 1 Pd f 0
36 -0.450723 1 Pd f -1 34 0.310346 1 Pd f -3
35 0.137831 1 Pd f -2 40 0.106483 1 Pd f 3
38 -0.063288 1 Pd f 1
Vector 33 Occ=0.000000D+00 E= 2.381233D+00
MO Center= -1.3D-13, -8.2D-14, -1.3D-13, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.751653 1 Pd f 1 35 -0.541861 1 Pd f -2
40 -0.325068 1 Pd f 3 39 0.126629 1 Pd f 2
34 0.110701 1 Pd f -3 36 -0.085374 1 Pd f -1
Vector 34 Occ=0.000000D+00 E= 2.381233D+00
MO Center= -2.8D-14, -1.7D-13, -6.6D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.812614 1 Pd f 0 34 0.415649 1 Pd f -3
39 0.304773 1 Pd f 2 36 -0.223440 1 Pd f -1
40 0.137586 1 Pd f 3 35 0.070370 1 Pd f -2
Vector 35 Occ=0.000000D+00 E= 2.381233D+00
MO Center= -8.2D-14, -1.5D-13, -3.3D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.645475 1 Pd f 1 35 0.559813 1 Pd f -2
40 0.476475 1 Pd f 3 34 -0.159361 1 Pd f -3
39 -0.116473 1 Pd f 2 36 -0.062326 1 Pd f -1
Vector 36 Occ=0.000000D+00 E= 2.381234D+00
MO Center= 9.2D-16, -2.0D-13, -2.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.849416 1 Pd f -1 34 0.373195 1 Pd f -3
39 0.319931 1 Pd f 2 40 0.123809 1 Pd f 3
37 -0.102234 1 Pd f 0 38 0.084607 1 Pd f 1
35 0.062636 1 Pd f -2
Vector 37 Occ=0.000000D+00 E= 2.381234D+00
MO Center= -1.2D-13, -1.7D-13, 7.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.755916 1 Pd f 3 35 -0.590940 1 Pd f -2
34 -0.241336 1 Pd f -3 39 0.119142 1 Pd f 2
38 -0.083258 1 Pd f 1
Vector 38 Occ=0.000000D+00 E= 2.381234D+00
MO Center= -9.3D-14, -1.8D-13, 7.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.704097 1 Pd f -3 39 -0.623731 1 Pd f 2
40 0.224270 1 Pd f 3 37 -0.186223 1 Pd f 0
35 -0.126146 1 Pd f -2 36 -0.119303 1 Pd f -1
Vector 39 Occ=0.000000D+00 E= 3.136882D+01
MO Center= -2.4D-15, -4.3D-15, -9.8D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.342711 1 Pd s 3 -2.107428 1 Pd s
1 -1.878743 1 Pd s 4 1.232928 1 Pd s
5 -0.340598 1 Pd s 6 0.147311 1 Pd s
Vector 40 Occ=0.000000D+00 E= 1.065284D+02
MO Center= -6.5D-17, -1.1D-16, -2.7D-17, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 2.066852 1 Pd s 2 -1.572485 1 Pd s
3 0.693833 1 Pd s 4 -0.386951 1 Pd s
5 0.105473 1 Pd s 6 -0.045679 1 Pd s
Task times cpu: 2.1s wall: 2.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-179015.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 23 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.36800274379394893
Task times cpu: 4.6s wall: 4.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-179015.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 24 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.41364611642780769
Task times cpu: 1.8s wall: 1.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 58
current total bytes 0 0
maximum total bytes 284536 42034808
maximum total K-bytes 285 42035
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 59.8s wall: 60.7s
# MYMACHINENAME: Eric Bylaska - arrow12.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.