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=77690
bylaska@archive.emsl.pnl.gov:chemdb2/45/41/nwchemarrows-2023-6-22-14-29-172933.out-509988-2023-6-22-14:43:57
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-6-22-14-29-172933.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 172933 ########################
#
# NWChemJobId: 6494bc31a4c0e548bc917d00
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Jun 22 14:21:39 2023
# - adding tag osmiles:I:osmiles to input deck.
#
# - pubchem_synonyms = ['Hydriodic acid', '10034-85-2', 'HYDROGEN IODIDE', 'Hydroiodic acid', 'iodane', 'yodo', 'Jodwasserstoff', 'Hyriodic acid', 'Acido yodhidrico', 'Acide iodhydrique', 'Iodine, isotope of mass 125', 'CHEBI:43451', 'Hydrogen iodide (HI
#
# - queue_number = 172933
# - mformula = H1I1
# - name = I
# - smiles = I
# - csmiles = I
# - InChI = InChI=1S/HI/h1H
# - InChIKey = XMBWDFGMSWQBCA-UHFFFAOYSA-N
# - pubchem_cid = 24841
# - pubchem_smiles = I
# - pubchem_iupac = iodane
# - pubchem_synonym0 = Hydriodic acid
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - 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
#
#
#
#
#
#
#
# H ________________________ I
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:I:osmiles
echo
start dft-b3lyp-172933
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
I -0.026365 0.000000 0.000000
H 1.617103 0.000000 0.000000
end
basis "ao basis" cartesian print
H library "6-311++G(2d,2p)"
I library Def2-TZVP
end
ecp
I library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
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 2.320000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-172933.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
27
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-172933.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
28
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 172933 ########################
================================================================================
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 = arrow15
program = /home/bylaska/bin/nwchem
date = Thu Jun 22 14:30:18 2023
compiled = Fri_Dec_16_23:33:13_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-2023-6-22-14-29-172933.nw
prefix = dft-b3lyp-172933.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172933.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=b3lyp formula=H1I1 charge=0 mult=1
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 I 53.0000 -0.03043459 0.00000000 0.00000000
2 H 1.0000 1.61303341 0.00000000 0.00000000
Atomic Mass
-----------
I 126.900400
H 1.007825
Effective nuclear repulsion energy (a.u.) 17.0653728560
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 1.64347
XYZ format geometry
-------------------
2
geometry
I -0.03043459 0.00000000 0.00000000
H 1.61303341 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 I | 3.10570 | 1.64347
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
I (Iodine)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.89957915E+03 0.000242
1 S 8.98542388E+02 0.001547
1 S 2.00372379E+02 0.004284
1 S 3.14180538E+01 -0.039418
1 S 1.56459878E+01 0.960867
2 S 1.18157419E+01 0.759615
2 S 6.46144583E+00 0.424955
3 S 2.38380676E+00 1.000000
4 S 1.17120897E+00 1.000000
5 S 3.21158758E-01 1.000000
6 S 1.23879194E-01 1.000000
7 P 1.97300305E+02 0.000740
7 P 2.00614113E+01 0.066168
7 P 9.76314605E+00 -0.285547
8 P 1.29843169E+01 -0.049096
8 P 3.61995030E+00 0.389144
8 P 2.02322731E+00 0.656108
8 P 1.03674906E+00 0.318036
9 P 4.59378160E-01 1.000000
10 P 1.91165329E-01 1.000000
11 P 7.48788130E-02 1.000000
12 D 1.19126717E+02 0.000826
12 D 3.34042401E+01 0.006838
12 D 1.78059182E+01 -0.010308
12 D 4.89905104E+00 0.226705
12 D 2.45167531E+00 0.441801
12 D 1.18206934E+00 0.367755
13 D 5.29231101E-01 1.000000
14 D 1.70000000E-01 1.000000
15 F 2.18000000E+00 1.000000
16 F 4.41418080E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
library name resolved from: .nwchemrc
library file name is:
ECP "ecp basis" -> "" (cartesian)
-----
I (Iodine) Replaces 28 electrons
-----------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 19.458609 -21.842040
1 U L Both 2.00 19.349260 -28.468191
1 U L Both 2.00 4.823767 -0.243713
1 U L Both 2.00 4.884315 -0.320804
2 U-s Both 2.00 40.015835 49.994293
2 U-s Both 2.00 17.429747 281.025317
2 U-s Both 2.00 9.005484 61.573326
2 U-s Both 2.00 19.458609 21.842040
2 U-s Both 2.00 19.349260 28.468191
2 U-s Both 2.00 4.823767 0.243713
2 U-s Both 2.00 4.884315 0.320804
3 U-p Both 2.00 15.355466 67.442841
3 U-p Both 2.00 14.971833 134.881137
3 U-p Both 2.00 8.960164 14.675051
3 U-p Both 2.00 8.259096 29.375666
3 U-p Both 2.00 19.458609 21.842040
3 U-p Both 2.00 19.349260 28.468191
3 U-p Both 2.00 4.823767 0.243713
3 U-p Both 2.00 4.884315 0.320804
4 U-d Both 2.00 15.068908 35.439529
4 U-d Both 2.00 14.555322 53.176057
4 U-d Both 2.00 6.718647 9.067195
4 U-d Both 2.00 6.456393 13.206937
4 U-d Both 2.00 1.191779 0.089335
4 U-d Both 2.00 1.291157 0.052380
4 U-d Both 2.00 19.458609 21.842040
4 U-d Both 2.00 19.349260 28.468191
4 U-d Both 2.00 4.823767 0.243713
4 U-d Both 2.00 4.884315 0.320804
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
no constraints, skipping 0.0000000000000000
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 I 53.0000 -0.03043459 0.00000000 0.00000000
2 H 1.0000 1.61303341 0.00000000 0.00000000
Atomic Mass
-----------
I 126.900400
H 1.007825
Effective nuclear repulsion energy (a.u.) 17.0653728560
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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: -347.66164974
Non-variational initial energy
------------------------------
Total energy = -297.158979
1-e energy = -533.823569
2-e energy = 228.614885
HOMO = -0.352381
LUMO = 0.015198
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172933.movecs
Time after variat. SCF: 1.5
Time prior to 1st pass: 1.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241942
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -298.3845341354 -3.06D+02 1.15D-02 1.65D-01 2.4
d= 0,ls=0.0,diis 2 -298.3903282310 -5.79D-03 4.56D-03 1.24D-01 3.4
d= 0,ls=0.0,diis 3 -298.4039725436 -1.36D-02 1.06D-03 1.88D-02 4.3
d= 0,ls=0.0,diis 4 -298.4053352628 -1.36D-03 2.75D-04 2.50D-04 5.0
d= 0,ls=0.0,diis 5 -298.4053873983 -5.21D-05 5.40D-05 6.85D-06 5.9
Resetting Diis
d= 0,ls=0.0,diis 6 -298.4053885342 -1.14D-06 1.11D-05 3.28D-07 6.8
d= 0,ls=0.0,diis 7 -298.4053885679 -3.38D-08 1.97D-06 8.24D-09 7.7
Total DFT energy = -298.405388567914
One electron energy = -534.422523413879
Coulomb energy = 250.620961648536
Exchange-Corr. energy = -22.653530979952
Nuclear repulsion energy = 8.049704177381
Numeric. integr. density = 26.000010420124
Total iterative time = 6.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.857504D+00
MO Center= -2.9D-02, -1.9D-09, -1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.171988 1 I s 3 -0.863071 1 I s
1 -0.578512 1 I s 4 -0.534538 1 I s
5 -0.028869 1 I s
Vector 2 Occ=2.000000D+00 E=-4.881879D+00
MO Center= -3.1D-02, -5.1D-11, -5.1D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.070394 1 I px 7 0.179047 1 I px
13 0.030565 1 I px
Vector 3 Occ=2.000000D+00 E=-4.870154D+00
MO Center= -3.0D-02, 2.2D-09, 2.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757685 1 I py 12 0.757396 1 I pz
8 0.126659 1 I py 9 0.126611 1 I pz
Vector 4 Occ=2.000000D+00 E=-4.870154D+00
MO Center= -3.0D-02, -3.2D-11, -3.1D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757396 1 I py 12 -0.757685 1 I pz
8 0.126611 1 I py 9 -0.126659 1 I pz
Vector 5 Occ=2.000000D+00 E=-1.930323D+00
MO Center= -2.8D-02, -1.2D-11, -1.2D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.798428 1 I d 2 24 -0.460973 1 I d 0
31 0.115077 1 I d 2 29 -0.066440 1 I d 0
Vector 6 Occ=2.000000D+00 E=-1.925820D+00
MO Center= -3.0D-02, 3.4D-11, 3.4D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652975 1 I d -2 25 -0.652773 1 I d 1
27 0.093242 1 I d -2 30 -0.093213 1 I d 1
Vector 7 Occ=2.000000D+00 E=-1.925820D+00
MO Center= -3.0D-02, -2.5D-11, -2.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652773 1 I d -2 25 0.652975 1 I d 1
27 0.093213 1 I d -2 30 0.093242 1 I d 1
Vector 8 Occ=2.000000D+00 E=-1.915849D+00
MO Center= -3.0D-02, 4.6D-12, 4.5D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.800260 1 I d 0 26 0.462031 1 I d 2
29 0.113077 1 I d 0 31 0.065285 1 I d 2
Vector 9 Occ=2.000000D+00 E=-1.915848D+00
MO Center= -3.0D-02, -2.0D-11, -2.0D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.924061 1 I d -1 28 0.130570 1 I d -1
Vector 10 Occ=2.000000D+00 E=-7.158993D-01
MO Center= 2.0D-01, -1.9D-10, -1.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.807234 1 I s 3 -0.571018 1 I s
2 0.539020 1 I s 6 0.402866 1 I s
4 -0.400344 1 I s 1 -0.256128 1 I s
52 0.099797 2 H s 51 0.072305 2 H s
10 -0.048163 1 I px 13 0.038485 1 I px
Vector 11 Occ=2.000000D+00 E=-4.108533D-01
MO Center= 4.5D-01, -6.9D-10, -6.9D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.361261 1 I px 16 -0.354551 1 I px
13 -0.294157 1 I px 52 -0.284800 2 H s
6 0.231274 1 I s 5 0.228883 1 I s
3 -0.174594 1 I s 51 -0.165899 2 H s
2 0.158198 1 I s 53 -0.150952 2 H s
Vector 12 Occ=2.000000D+00 E=-2.824055D-01
MO Center= -8.6D-04, 1.1D-10, 1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378974 1 I py 18 0.379072 1 I pz
11 -0.327617 1 I py 12 -0.327701 1 I pz
14 0.268655 1 I py 15 0.268724 1 I pz
20 0.200555 1 I py 21 0.200607 1 I pz
8 -0.041662 1 I py 9 -0.041673 1 I pz
Vector 13 Occ=2.000000D+00 E=-2.824055D-01
MO Center= -8.6D-04, -1.2D-10, -1.2D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.379072 1 I py 18 -0.378974 1 I pz
11 -0.327701 1 I py 12 0.327617 1 I pz
14 0.268724 1 I py 15 -0.268655 1 I pz
20 0.200607 1 I py 21 -0.200555 1 I pz
8 -0.041673 1 I py 9 0.041662 1 I pz
Vector 14 Occ=0.000000D+00 E=-5.030609D-02
MO Center= 6.2D-01, 2.8D-10, 2.8D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.769674 2 H s 19 -0.649127 1 I px
6 -0.619728 1 I s 54 0.392983 2 H s
16 -0.363866 1 I px 52 0.290052 2 H s
10 0.270433 1 I px 13 -0.231110 1 I px
5 -0.210294 1 I s 3 0.197517 1 I s
Vector 15 Occ=0.000000D+00 E= 2.010436D-02
MO Center= 1.7D+00, -1.2D-10, -1.3D-10, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.508500 2 H s 53 -1.059130 2 H s
19 0.326938 1 I px 16 0.195980 1 I px
52 -0.161895 2 H s 5 -0.152191 1 I s
51 -0.105416 2 H s 26 0.084277 1 I d 2
36 -0.080471 1 I d 2 10 -0.063208 1 I px
Vector 16 Occ=0.000000D+00 E= 1.541300D-01
MO Center= -9.7D-01, 1.5D-09, 1.5D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.753945 1 I px 16 -1.326558 1 I px
5 0.359348 1 I s 54 -0.355756 2 H s
10 0.266380 1 I px 53 -0.173246 2 H s
4 -0.122501 1 I s 2 0.091764 1 I s
3 -0.089146 1 I s 13 -0.055488 1 I px
Vector 17 Occ=0.000000D+00 E= 1.644702D-01
MO Center= 3.2D-02, 2.2D-10, 2.5D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.103545 1 I pz 20 1.082815 1 I py
18 0.917239 1 I pz 17 -0.900008 1 I py
12 -0.193131 1 I pz 11 0.189503 1 I py
35 0.058148 1 I d 1 32 0.057056 1 I d -2
15 0.046692 1 I pz 14 -0.045815 1 I py
Vector 18 Occ=0.000000D+00 E= 1.644702D-01
MO Center= 3.2D-02, 1.5D-09, 1.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.103545 1 I py 21 1.082815 1 I pz
17 -0.917239 1 I py 18 -0.900008 1 I pz
11 0.193131 1 I py 12 0.189503 1 I pz
32 0.058148 1 I d -2 35 -0.057056 1 I d 1
14 -0.046692 1 I py 15 -0.045815 1 I pz
Vector 19 Occ=0.000000D+00 E= 1.880930D-01
MO Center= 1.4D-02, -9.4D-11, -6.7D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.652983 1 I d -2 35 0.647625 1 I d 1
22 -0.165627 1 I d -2 25 -0.164268 1 I d 1
20 -0.113446 1 I py 21 0.112516 1 I pz
59 0.080216 2 H py 60 -0.079558 2 H pz
17 0.062157 1 I py 18 -0.061647 1 I pz
Vector 20 Occ=0.000000D+00 E= 1.880930D-01
MO Center= 1.4D-02, -3.1D-09, -3.1D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.652983 1 I d 1 32 0.647625 1 I d -2
25 0.165627 1 I d 1 22 -0.164268 1 I d -2
21 -0.113446 1 I pz 20 -0.112516 1 I py
60 0.080216 2 H pz 59 0.079558 2 H py
18 0.062157 1 I pz 17 0.061647 1 I py
Vector 21 Occ=0.000000D+00 E= 2.154204D-01
MO Center= -2.6D-02, -2.1D-10, -2.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.985036 1 I d -1 23 -0.236688 1 I d -1
28 0.041045 1 I d -1
Vector 22 Occ=0.000000D+00 E= 2.154211D-01
MO Center= -2.6D-02, -1.6D-10, -1.6D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.853064 1 I d 0 36 0.492517 1 I d 2
24 -0.204979 1 I d 0 26 -0.118345 1 I d 2
29 0.035549 1 I d 0
Vector 23 Occ=0.000000D+00 E= 2.825316D-01
MO Center= 1.2D+00, 5.2D-10, 5.2D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.126412 2 H s 54 -1.480220 2 H s
36 -0.907248 1 I d 2 19 -0.896343 1 I px
5 -0.567205 1 I s 34 0.523800 1 I d 0
6 -0.371503 1 I s 52 -0.315601 2 H s
16 -0.304370 1 I px 4 0.228000 1 I s
Vector 24 Occ=0.000000D+00 E= 3.832470D-01
MO Center= 8.6D-01, -5.5D-11, -5.5D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.419389 2 H s 6 -1.903064 1 I s
5 1.579308 1 I s 52 -1.262151 2 H s
19 -0.854870 1 I px 4 -0.490044 1 I s
54 -0.418001 2 H s 36 0.354089 1 I d 2
16 0.282696 1 I px 2 0.217497 1 I s
Vector 25 Occ=0.000000D+00 E= 4.640560D-01
MO Center= 2.5D-01, 7.1D-10, 7.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.396706 1 I s 5 -2.796756 1 I s
52 -1.127134 2 H s 19 1.093264 1 I px
36 0.976982 1 I d 2 53 -0.878524 2 H s
4 0.778159 1 I s 34 -0.564061 1 I d 0
16 0.451019 1 I px 54 -0.389861 2 H s
Vector 26 Occ=0.000000D+00 E= 6.270422D-01
MO Center= 7.9D-01, -1.4D-11, -1.0D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.656944 2 H py 60 -0.651678 2 H pz
32 -0.389341 1 I d -2 35 -0.386220 1 I d 1
44 0.272542 1 I f -3 49 -0.220743 1 I f 2
47 0.170991 1 I f 0 20 -0.107403 1 I py
21 0.106542 1 I pz 17 -0.082411 1 I py
Vector 27 Occ=0.000000D+00 E= 6.270422D-01
MO Center= 7.9D-01, -5.1D-10, -5.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.656944 2 H pz 59 0.651678 2 H py
35 0.389341 1 I d 1 32 -0.386220 1 I d -2
44 0.270357 1 I f -3 49 0.222527 1 I f 2
47 -0.172373 1 I f 0 21 -0.107403 1 I pz
20 -0.106542 1 I py 18 -0.082411 1 I pz
Vector 28 Occ=0.000000D+00 E= 8.488189D-01
MO Center= -3.3D-02, 6.8D-11, 6.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.719934 1 I f 1 50 0.557658 1 I f 3
41 0.185168 1 I f 1 43 0.143430 1 I f 3
Vector 29 Occ=0.000000D+00 E= 8.488201D-01
MO Center= -3.3D-02, 3.5D-11, 3.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.910652 1 I f -2 38 0.234221 1 I f -2
Vector 30 Occ=0.000000D+00 E= 8.613389D-01
MO Center= -3.0D-02, 4.8D-11, 4.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623088 1 I f -1 47 0.509017 1 I f 0
49 0.394273 1 I f 2 39 0.160831 1 I f -1
44 0.160889 1 I f -3 40 0.131387 1 I f 0
42 0.101769 1 I f 2 37 0.041528 1 I f -3
Vector 31 Occ=0.000000D+00 E= 8.613389D-01
MO Center= -3.0D-02, 2.0D-11, 2.0D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623408 1 I f -1 47 -0.508756 1 I f 0
49 -0.394071 1 I f 2 39 0.160913 1 I f -1
44 0.160971 1 I f -3 40 -0.131319 1 I f 0
42 -0.101717 1 I f 2 37 0.041550 1 I f -3
Vector 32 Occ=0.000000D+00 E= 8.675709D-01
MO Center= 9.4D-01, 3.8D-10, 3.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.965711 2 H s 16 1.910620 1 I px
58 1.213921 2 H px 6 1.027015 1 I s
13 -0.786844 1 I px 54 0.609123 2 H s
36 0.533910 1 I d 2 50 0.318727 1 I f 3
34 -0.308253 1 I d 0 48 -0.246885 1 I f 1
Vector 33 Occ=0.000000D+00 E= 1.028944D+00
MO Center= 5.2D-01, -8.1D-10, -8.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.614748 2 H py 60 -0.616122 2 H pz
44 0.576195 1 I f -3 49 0.471523 1 I f 2
14 0.458612 1 I py 15 0.459637 1 I pz
17 -0.413745 1 I py 18 -0.414670 1 I pz
47 -0.365224 1 I f 0 20 0.287819 1 I py
Vector 34 Occ=0.000000D+00 E= 1.028944D+00
MO Center= 5.2D-01, -2.2D-11, -2.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.616122 2 H py 60 0.614748 2 H pz
44 0.577483 1 I f -3 49 -0.470471 1 I f 2
14 0.459637 1 I py 15 -0.458612 1 I pz
17 -0.414670 1 I py 18 0.413745 1 I pz
47 0.364410 1 I f 0 20 0.288462 1 I py
Vector 35 Occ=0.000000D+00 E= 1.134047D+00
MO Center= 5.5D-02, -1.5D-10, -1.5D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.859757 1 I py 18 1.858895 1 I pz
14 1.702798 1 I py 15 -1.702009 1 I pz
20 0.662082 1 I py 21 -0.661775 1 I pz
11 -0.611655 1 I py 12 0.611372 1 I pz
59 0.255976 2 H py 60 -0.255858 2 H pz
Vector 36 Occ=0.000000D+00 E= 1.134047D+00
MO Center= 5.5D-02, 1.6D-10, 1.6D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.858895 1 I py 18 -1.859757 1 I pz
14 1.702009 1 I py 15 1.702798 1 I pz
20 0.661775 1 I py 21 0.662082 1 I pz
11 -0.611372 1 I py 12 -0.611655 1 I pz
59 0.255858 2 H py 60 0.255976 2 H pz
Vector 37 Occ=0.000000D+00 E= 1.150485D+00
MO Center= -8.4D-02, -4.8D-10, -4.8D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.289791 1 I px 16 -1.998521 1 I px
19 1.299765 1 I px 53 -1.237145 2 H s
6 1.072347 1 I s 10 -0.852951 1 I px
58 0.676452 2 H px 36 0.363596 1 I d 2
5 -0.310921 1 I s 52 0.215346 2 H s
Vector 38 Occ=0.000000D+00 E= 1.194337D+00
MO Center= -1.4D-01, 3.9D-11, 3.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.635408 1 I px 6 2.507290 1 I s
52 -1.864350 2 H s 53 -1.741860 2 H s
36 1.647924 1 I d 2 58 1.337228 2 H px
13 -0.991021 1 I px 34 -0.951430 1 I d 0
50 -0.781626 1 I f 3 5 -0.765826 1 I s
Vector 39 Occ=0.000000D+00 E= 1.331443D+00
MO Center= -1.0D-01, 8.9D-10, 8.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039803 1 I d -2 30 -1.039453 1 I d 1
32 -0.615157 1 I d -2 35 0.614949 1 I d 1
22 -0.521498 1 I d -2 25 0.521322 1 I d 1
59 0.095016 2 H py 60 0.094984 2 H pz
44 -0.056529 1 I f -3 49 -0.046141 1 I f 2
Vector 40 Occ=0.000000D+00 E= 1.331443D+00
MO Center= -1.0D-01, 8.4D-11, 8.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039453 1 I d -2 30 1.039803 1 I d 1
32 -0.614949 1 I d -2 35 -0.615157 1 I d 1
22 -0.521323 1 I d -2 25 -0.521498 1 I d 1
59 0.094984 2 H py 60 -0.095016 2 H pz
44 -0.056510 1 I f -3 49 0.046157 1 I f 2
Vector 41 Occ=0.000000D+00 E= 1.343024D+00
MO Center= -3.2D-02, 2.5D-10, 2.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.467765 1 I d -1 33 -0.801220 1 I d -1
23 -0.740405 1 I d -1
Vector 42 Occ=0.000000D+00 E= 1.343046D+00
MO Center= -3.2D-02, 7.1D-11, 7.1D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.271121 1 I d 0 31 0.733882 1 I d 2
34 -0.693879 1 I d 0 24 -0.641209 1 I d 0
36 -0.400611 1 I d 2 26 -0.370202 1 I d 2
Vector 43 Occ=0.000000D+00 E= 1.611815D+00
MO Center= 8.5D-01, -1.2D-09, -1.2D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.980845 1 I px 6 1.682239 1 I s
58 1.657544 2 H px 53 -1.229975 2 H s
31 1.189558 1 I d 2 52 -0.880225 2 H s
29 -0.686792 1 I d 0 26 -0.533686 1 I d 2
50 -0.436045 1 I f 3 13 -0.372864 1 I px
Vector 44 Occ=0.000000D+00 E= 2.573926D+00
MO Center= 1.4D+00, -4.4D-10, -4.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.424438 2 H s 51 -1.662858 2 H s
16 -1.456010 1 I px 6 -1.255296 1 I s
58 -1.090116 2 H px 53 -0.781626 2 H s
36 -0.592120 1 I d 2 31 -0.466281 1 I d 2
54 0.361528 2 H s 34 0.341861 1 I d 0
Vector 45 Occ=0.000000D+00 E= 3.023743D+00
MO Center= -3.1D-02, 6.7D-11, 6.7D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.800262 1 I f 1 43 0.619880 1 I f 3
48 -0.395438 1 I f 1 50 -0.306305 1 I f 3
Vector 46 Occ=0.000000D+00 E= 3.023744D+00
MO Center= -3.1D-02, 1.1D-11, 1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.012260 1 I f -2 45 -0.500194 1 I f -2
Vector 47 Occ=0.000000D+00 E= 3.033216D+00
MO Center= -3.0D-02, 5.9D-11, 5.9D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692925 1 I f -1 40 0.565775 1 I f 0
42 0.438260 1 I f 2 46 -0.342914 1 I f -1
47 -0.279990 1 I f 0 49 -0.216886 1 I f 2
37 0.178902 1 I f -3 44 -0.088534 1 I f -3
Vector 48 Occ=0.000000D+00 E= 3.033216D+00
MO Center= -3.0D-02, 4.4D-12, 4.3D-12, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692940 1 I f -1 40 -0.565763 1 I f 0
42 -0.438251 1 I f 2 46 -0.342922 1 I f -1
47 0.279984 1 I f 0 49 0.216882 1 I f 2
37 0.178906 1 I f -3 44 -0.088536 1 I f -3
Vector 49 Occ=0.000000D+00 E= 3.086527D+00
MO Center= -1.8D-02, 1.6D-09, 1.6D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690771 1 I f -3 42 0.563917 1 I f 2
40 -0.436821 1 I f 0 44 -0.401044 1 I f -3
49 -0.327396 1 I f 2 47 0.253606 1 I f 0
59 0.182607 2 H py 60 0.182578 2 H pz
39 -0.178346 1 I f -1 46 0.103544 1 I f -1
Vector 50 Occ=0.000000D+00 E= 3.086527D+00
MO Center= -1.8D-02, -3.5D-11, -3.4D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690664 1 I f -3 42 -0.564004 1 I f 2
40 0.436888 1 I f 0 44 -0.400982 1 I f -3
49 0.327447 1 I f 2 47 -0.253645 1 I f 0
59 0.182578 2 H py 60 -0.182607 2 H pz
39 -0.178319 1 I f -1 46 0.103528 1 I f -1
Vector 51 Occ=0.000000D+00 E= 3.235512D+00
MO Center= 4.7D-02, 1.5D-09, 1.5D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.641926 1 I s 52 -1.581674 2 H s
16 1.489991 1 I px 58 1.103854 2 H px
43 0.769665 1 I f 3 36 0.755642 1 I d 2
53 -0.723158 2 H s 50 -0.709107 1 I f 3
41 -0.596180 1 I f 1 5 -0.549667 1 I s
Vector 52 Occ=0.000000D+00 E= 3.740758D+00
MO Center= 1.6D+00, -3.6D-12, 4.4D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 -0.896553 2 H pz 56 0.875711 2 H py
60 0.599518 2 H pz 59 -0.585581 2 H py
35 0.158704 1 I d 1 32 0.155015 1 I d -2
21 -0.065302 1 I pz 20 0.063784 1 I py
18 -0.049662 1 I pz 17 0.048508 1 I py
Vector 53 Occ=0.000000D+00 E= 3.740758D+00
MO Center= 1.6D+00, 3.5D-10, 3.5D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.896553 2 H py 57 0.875711 2 H pz
59 -0.599518 2 H py 60 -0.585581 2 H pz
32 0.158704 1 I d -2 35 -0.155015 1 I d 1
20 0.065302 1 I py 21 0.063784 1 I pz
17 0.049662 1 I py 18 0.048508 1 I pz
Vector 54 Occ=0.000000D+00 E= 3.901025D+00
MO Center= 1.1D+00, -1.7D-09, -1.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.556198 1 I s 3 3.278758 1 I s
5 1.722661 1 I s 2 -1.411822 1 I s
58 1.229022 2 H px 55 -1.059169 2 H px
16 0.867967 1 I px 53 -0.707643 2 H s
1 0.674553 1 I s 52 -0.575666 2 H s
Vector 55 Occ=0.000000D+00 E= 4.231240D+00
MO Center= 5.1D-01, -5.7D-10, -5.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -4.778907 1 I s 3 4.432305 1 I s
5 2.454179 1 I s 2 -1.890673 1 I s
6 -1.334958 1 I s 1 0.900267 1 I s
55 0.776730 2 H px 53 0.679227 2 H s
52 -0.426400 2 H s 19 -0.384736 1 I px
Vector 56 Occ=0.000000D+00 E= 3.445958D+01
MO Center= -3.0D-02, 7.6D-13, 7.4D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896078 1 I py 9 -0.896026 1 I pz
11 0.574429 1 I py 12 -0.574396 1 I pz
14 -0.432027 1 I py 15 0.432002 1 I pz
17 0.296433 1 I py 18 -0.296416 1 I pz
20 -0.099088 1 I py 21 0.099082 1 I pz
Vector 57 Occ=0.000000D+00 E= 3.445958D+01
MO Center= -3.0D-02, -6.0D-10, -6.0D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896026 1 I py 9 0.896078 1 I pz
11 0.574396 1 I py 12 0.574429 1 I pz
14 -0.432002 1 I py 15 -0.432027 1 I pz
17 0.296416 1 I py 18 0.296433 1 I pz
20 -0.099082 1 I py 21 -0.099088 1 I pz
Vector 58 Occ=0.000000D+00 E= 3.448861D+01
MO Center= -3.3D-02, -7.1D-11, -7.1D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.268331 1 I px 10 0.817225 1 I px
13 -0.627636 1 I px 16 0.439252 1 I px
19 -0.150964 1 I px 54 0.030752 2 H s
Vector 59 Occ=0.000000D+00 E= 4.259202D+01
MO Center= -2.7D-02, 6.5D-10, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 7.011474 1 I s 1 -4.774676 1 I s
3 -4.150639 1 I s 4 2.754618 1 I s
5 -0.937912 1 I s 6 0.370882 1 I s
16 -0.129974 1 I px 52 0.097367 2 H s
19 0.091505 1 I px 58 -0.067861 2 H px
Vector 60 Occ=0.000000D+00 E= 1.177559D+02
MO Center= -3.0D-02, -3.9D-13, -3.9D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 3.914027 1 I s 2 -3.771972 1 I s
3 1.467662 1 I s 4 -0.886580 1 I s
5 0.287999 1 I s 6 -0.113727 1 I s
16 0.038990 1 I px 52 -0.029000 2 H s
19 -0.027871 1 I px
center of mass
--------------
x = -0.03304232 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.644280257835 0.000000000000
0.000000000000 0.000000000000 9.644280257835
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.179109 -0.715628 -0.715628 1.610365
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.928745 -13.651454 -13.651454 9.374163
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -21.431690 -10.715845 -10.715845 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.431690 -10.715845 -10.715845 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.057513 0.000000 0.000000 -0.009915 0.000000 0.000000
2 H 3.048191 0.000000 0.000000 0.009915 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.57 |
----------------------------------------
| WALL | 0.01 | 0.58 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -298.40538857 0.0D+00 0.00991 0.00991 0.00000 0.00000 9.3
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 1.64347 0.00991
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
Time after variat. SCF: 10.4
Time prior to 1st pass: 10.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241942
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -298.4055733474 -3.07D+02 1.80D-04 1.00D-03 11.1
d= 0,ls=0.0,diis 2 -298.4055920609 -1.87D-05 1.01D-04 2.52D-05 11.9
d= 0,ls=0.0,diis 3 -298.4055910758 9.85D-07 5.30D-05 4.06D-05 12.8
d= 0,ls=0.0,diis 4 -298.4055947710 -3.70D-06 5.45D-06 9.41D-08 13.6
d= 0,ls=0.0,diis 5 -298.4055947801 -9.18D-09 1.29D-06 9.59D-09 14.5
Total DFT energy = -298.405594780147
One electron energy = -534.566722574709
Coulomb energy = 250.694643261618
Exchange-Corr. energy = -22.657147931286
Nuclear repulsion energy = 8.123632464230
Numeric. integr. density = 26.000003763429
Total iterative time = 4.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.857288D+00
MO Center= -2.2D-02, -1.9D-09, -1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.171990 1 I s 3 -0.863083 1 I s
1 -0.578513 1 I s 4 -0.534497 1 I s
5 -0.028921 1 I s
Vector 2 Occ=2.000000D+00 E=-4.881624D+00
MO Center= -2.3D-02, -3.6D-11, -3.6D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.070376 1 I px 7 0.179044 1 I px
13 0.030590 1 I px
Vector 3 Occ=2.000000D+00 E=-4.869978D+00
MO Center= -2.2D-02, 2.2D-09, 2.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757530 1 I py 12 0.757540 1 I pz
8 0.126634 1 I py 9 0.126636 1 I pz
Vector 4 Occ=2.000000D+00 E=-4.869978D+00
MO Center= -2.2D-02, -1.9D-11, -1.9D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757540 1 I py 12 -0.757530 1 I pz
8 0.126636 1 I py 9 -0.126634 1 I pz
Vector 5 Occ=2.000000D+00 E=-1.930201D+00
MO Center= -2.1D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.798336 1 I d 2 24 -0.460920 1 I d 0
31 0.115161 1 I d 2 29 -0.066488 1 I d 0
Vector 6 Occ=2.000000D+00 E=-1.925619D+00
MO Center= -2.2D-02, 2.3D-11, 2.3D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652850 1 I d -2 25 -0.652854 1 I d 1
27 0.093259 1 I d -2 30 -0.093260 1 I d 1
Vector 7 Occ=2.000000D+00 E=-1.925619D+00
MO Center= -2.2D-02, -1.7D-11, -1.7D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652854 1 I d -2 25 0.652850 1 I d 1
27 0.093260 1 I d -2 30 0.093259 1 I d 1
Vector 8 Occ=2.000000D+00 E=-1.915709D+00
MO Center= -2.2D-02, 8.1D-12, 8.1D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.800248 1 I d 0 26 0.462023 1 I d 2
29 0.113097 1 I d 0 31 0.065297 1 I d 2
Vector 9 Occ=2.000000D+00 E=-1.915708D+00
MO Center= -2.2D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.924046 1 I d -1 28 0.130594 1 I d -1
Vector 10 Occ=2.000000D+00 E=-7.170982D-01
MO Center= 2.1D-01, 1.0D-10, 1.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.805582 1 I s 3 -0.569853 1 I s
2 0.538003 1 I s 4 -0.399641 1 I s
6 0.400872 1 I s 1 -0.255648 1 I s
52 0.101697 2 H s 51 0.074393 2 H s
10 -0.050252 1 I px 13 0.040166 1 I px
Vector 11 Occ=2.000000D+00 E=-4.122125D-01
MO Center= 4.4D-01, -6.4D-10, -6.4D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.362518 1 I px 16 -0.353584 1 I px
13 -0.295303 1 I px 52 -0.284056 2 H s
6 0.236163 1 I s 5 0.232648 1 I s
3 -0.177403 1 I s 51 -0.166308 2 H s
2 0.160834 1 I s 53 -0.149453 2 H s
Vector 12 Occ=2.000000D+00 E=-2.825025D-01
MO Center= 7.3D-03, 1.3D-11, 1.3D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378956 1 I py 18 0.378983 1 I pz
11 -0.327623 1 I py 12 -0.327646 1 I pz
14 0.268625 1 I py 15 0.268644 1 I pz
20 0.200518 1 I py 21 0.200532 1 I pz
8 -0.041664 1 I py 9 -0.041667 1 I pz
Vector 13 Occ=2.000000D+00 E=-2.825025D-01
MO Center= 7.3D-03, -3.0D-11, -3.1D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378983 1 I py 18 -0.378956 1 I pz
11 -0.327646 1 I py 12 0.327623 1 I pz
14 0.268644 1 I py 15 -0.268625 1 I pz
20 0.200532 1 I py 21 -0.200518 1 I pz
8 -0.041667 1 I py 9 0.041664 1 I pz
Vector 14 Occ=0.000000D+00 E=-4.743852D-02
MO Center= 6.3D-01, 6.4D-10, 6.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.775380 2 H s 19 -0.658388 1 I px
6 -0.639334 1 I s 54 0.412401 2 H s
16 -0.359884 1 I px 52 0.287512 2 H s
10 0.266140 1 I px 13 -0.227628 1 I px
5 -0.210876 1 I s 3 0.199777 1 I s
Vector 15 Occ=0.000000D+00 E= 2.003103D-02
MO Center= 1.6D+00, -1.0D-10, -1.0D-10, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.500944 2 H s 53 -1.076337 2 H s
19 0.346346 1 I px 16 0.202072 1 I px
52 -0.167406 2 H s 5 -0.151816 1 I s
51 -0.106708 2 H s 26 0.086253 1 I d 2
36 -0.080756 1 I d 2 10 -0.065292 1 I px
Vector 16 Occ=0.000000D+00 E= 1.541518D-01
MO Center= -9.5D-01, 1.2D-09, 1.2D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.748680 1 I px 16 -1.331293 1 I px
54 -0.360387 2 H s 5 0.356328 1 I s
10 0.266997 1 I px 53 -0.161371 2 H s
4 -0.120609 1 I s 2 0.091133 1 I s
3 -0.088845 1 I s 52 0.058161 2 H s
Vector 17 Occ=0.000000D+00 E= 1.644863D-01
MO Center= 3.6D-02, 1.1D-10, 2.8D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.174356 1 I pz 20 -1.006921 1 I py
18 -0.975833 1 I pz 17 0.836703 1 I py
12 0.205405 1 I pz 11 -0.176119 1 I py
35 -0.058840 1 I d 1 32 -0.050451 1 I d -2
15 -0.049608 1 I pz 14 0.042535 1 I py
Vector 18 Occ=0.000000D+00 E= 1.644863D-01
MO Center= 3.6D-02, 1.4D-09, 1.2D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.174356 1 I py 21 1.006921 1 I pz
17 -0.975833 1 I py 18 -0.836703 1 I pz
11 0.205405 1 I py 12 0.176119 1 I pz
32 0.058840 1 I d -2 35 -0.050451 1 I d 1
14 -0.049608 1 I py 15 -0.042535 1 I pz
Vector 19 Occ=0.000000D+00 E= 1.880354D-01
MO Center= 2.2D-02, 1.3D-11, 1.1D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.650655 1 I d -2 35 0.651043 1 I d 1
22 -0.165128 1 I d -2 25 -0.165226 1 I d 1
20 -0.107446 1 I py 21 0.107510 1 I pz
59 0.078582 2 H py 60 -0.078628 2 H pz
17 0.056961 1 I py 18 -0.056995 1 I pz
Vector 20 Occ=0.000000D+00 E= 1.880354D-01
MO Center= 2.2D-02, -3.0D-09, -3.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651043 1 I d -2 35 -0.650655 1 I d 1
22 -0.165226 1 I d -2 25 0.165128 1 I d 1
20 -0.107510 1 I py 21 -0.107446 1 I pz
59 0.078628 2 H py 60 0.078582 2 H pz
17 0.056995 1 I py 18 0.056961 1 I pz
Vector 21 Occ=0.000000D+00 E= 2.153571D-01
MO Center= -1.9D-02, -2.3D-10, -2.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.985053 1 I d -1 23 -0.236683 1 I d -1
28 0.041009 1 I d -1
Vector 22 Occ=0.000000D+00 E= 2.153576D-01
MO Center= -1.9D-02, -1.7D-10, -1.7D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.853079 1 I d 0 36 0.492525 1 I d 2
24 -0.204975 1 I d 0 26 -0.118343 1 I d 2
29 0.035519 1 I d 0
Vector 23 Occ=0.000000D+00 E= 2.821931D-01
MO Center= 1.2D+00, 6.6D-10, 6.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.177565 2 H s 54 -1.491235 2 H s
19 -0.911279 1 I px 36 -0.904291 1 I d 2
5 -0.561266 1 I s 34 0.522093 1 I d 0
6 -0.412168 1 I s 16 -0.315992 1 I px
52 -0.315216 2 H s 4 0.227303 1 I s
Vector 24 Occ=0.000000D+00 E= 3.856071D-01
MO Center= 8.3D-01, -1.6D-10, -1.6D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.395784 2 H s 6 -1.904299 1 I s
5 1.580631 1 I s 52 -1.265870 2 H s
19 -0.855271 1 I px 4 -0.491322 1 I s
54 -0.400640 2 H s 36 0.368696 1 I d 2
16 0.300405 1 I px 2 0.218906 1 I s
Vector 25 Occ=0.000000D+00 E= 4.648770D-01
MO Center= 2.5D-01, 6.2D-10, 6.2D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.464264 1 I s 5 -2.805003 1 I s
52 -1.148930 2 H s 19 1.108530 1 I px
36 0.997914 1 I d 2 53 -0.954842 2 H s
4 0.775002 1 I s 34 -0.576146 1 I d 0
16 0.498920 1 I px 54 -0.373638 2 H s
Vector 26 Occ=0.000000D+00 E= 6.280060D-01
MO Center= 7.8D-01, 9.4D-11, 9.4D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.655810 2 H py 60 0.653707 2 H pz
32 -0.391787 1 I d -2 35 0.390531 1 I d 1
44 0.272314 1 I f -3 49 0.221628 1 I f 2
47 -0.171676 1 I f 0 20 -0.103494 1 I py
21 -0.103162 1 I pz 17 -0.090396 1 I py
Vector 27 Occ=0.000000D+00 E= 6.280060D-01
MO Center= 7.8D-01, -5.6D-12, -5.1D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.653707 2 H py 60 -0.655810 2 H pz
32 -0.390531 1 I d -2 35 -0.391787 1 I d 1
44 0.271441 1 I f -3 49 -0.222341 1 I f 2
47 0.172229 1 I f 0 20 -0.103162 1 I py
21 0.103494 1 I pz 17 -0.090106 1 I py
Vector 28 Occ=0.000000D+00 E= 8.487451D-01
MO Center= -2.6D-02, 2.5D-11, 2.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.719954 1 I f 1 50 0.557674 1 I f 3
41 0.185122 1 I f 1 43 0.143395 1 I f 3
Vector 29 Occ=0.000000D+00 E= 8.487463D-01
MO Center= -2.6D-02, -1.1D-11, -1.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.910678 1 I f -2 38 0.234163 1 I f -2
Vector 30 Occ=0.000000D+00 E= 8.613219D-01
MO Center= -2.3D-02, 1.2D-11, 1.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623145 1 I f -1 47 0.508985 1 I f 0
49 0.394248 1 I f 2 39 0.160825 1 I f -1
44 0.160904 1 I f -3 40 0.131361 1 I f 0
42 0.101750 1 I f 2 37 0.041527 1 I f -3
Vector 31 Occ=0.000000D+00 E= 8.613219D-01
MO Center= -2.3D-02, -1.6D-11, -1.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623368 1 I f -1 47 -0.508803 1 I f 0
49 -0.394107 1 I f 2 39 0.160882 1 I f -1
44 0.160961 1 I f -3 40 -0.131314 1 I f 0
42 -0.101713 1 I f 2 37 0.041542 1 I f -3
Vector 32 Occ=0.000000D+00 E= 8.707414D-01
MO Center= 9.5D-01, 2.9D-10, 2.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.988947 2 H s 16 1.967368 1 I px
58 1.232031 2 H px 6 1.043044 1 I s
13 -0.810723 1 I px 54 0.616954 2 H s
36 0.536508 1 I d 2 34 -0.309753 1 I d 0
50 0.310389 1 I f 3 5 0.247489 1 I s
Vector 33 Occ=0.000000D+00 E= 1.033545D+00
MO Center= 5.2D-01, 1.7D-11, 1.9D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.648091 2 H pz 59 0.596557 2 H py
44 -0.551831 1 I f -3 15 -0.505179 1 I pz
49 -0.489501 1 I f 2 14 -0.465009 1 I py
18 0.453564 1 I pz 17 0.417498 1 I py
47 0.379149 1 I f 0 21 -0.309682 1 I pz
Vector 34 Occ=0.000000D+00 E= 1.033545D+00
MO Center= 5.2D-01, 2.8D-12, 8.9D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.648091 2 H py 44 0.599501 1 I f -3
60 0.596557 2 H pz 14 0.505179 1 I py
15 -0.465009 1 I pz 17 -0.453564 1 I py
49 -0.450578 1 I f 2 18 0.417498 1 I pz
47 0.349001 1 I f 0 20 0.309682 1 I py
Vector 35 Occ=0.000000D+00 E= 1.134645D+00
MO Center= 6.9D-02, -4.8D-11, -4.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.855691 1 I py 18 1.856318 1 I pz
14 1.695076 1 I py 15 -1.695649 1 I pz
20 0.657729 1 I py 21 -0.657951 1 I pz
11 -0.608280 1 I py 12 0.608486 1 I pz
59 0.270152 2 H py 60 -0.270244 2 H pz
Vector 36 Occ=0.000000D+00 E= 1.134645D+00
MO Center= 6.9D-02, -1.4D-09, -1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.856318 1 I py 18 -1.855691 1 I pz
14 1.695649 1 I py 15 1.695076 1 I pz
20 0.657951 1 I py 21 0.657729 1 I pz
11 -0.608486 1 I py 12 -0.608280 1 I pz
59 0.270244 2 H py 60 0.270152 2 H pz
Vector 37 Occ=0.000000D+00 E= 1.153493D+00
MO Center= -7.4D-02, 4.6D-10, 4.6D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.343560 1 I px 16 -2.139426 1 I px
19 1.272063 1 I px 53 -1.153954 2 H s
6 0.929026 1 I s 10 -0.861161 1 I px
58 0.606980 2 H px 52 0.328819 2 H s
36 0.269068 1 I d 2 5 -0.250679 1 I s
Vector 38 Occ=0.000000D+00 E= 1.189439D+00
MO Center= -1.5D-01, -5.6D-10, -5.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.599261 1 I s 16 2.538540 1 I px
52 -1.909464 2 H s 53 -1.821609 2 H s
36 1.674021 1 I d 2 58 1.372468 2 H px
34 -0.966496 1 I d 0 13 -0.832882 1 I px
50 -0.792877 1 I f 3 5 -0.755885 1 I s
Vector 39 Occ=0.000000D+00 E= 1.330523D+00
MO Center= -9.0D-02, 1.1D-10, 1.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039395 1 I d -2 30 -1.039398 1 I d 1
32 -0.611834 1 I d -2 35 0.611836 1 I d 1
22 -0.521694 1 I d -2 25 0.521696 1 I d 1
59 0.087407 2 H py 60 0.087407 2 H pz
44 -0.053886 1 I f -3 49 -0.043999 1 I f 2
Vector 40 Occ=0.000000D+00 E= 1.330523D+00
MO Center= -9.0D-02, 2.4D-11, 2.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039398 1 I d -2 30 1.039395 1 I d 1
32 -0.611836 1 I d -2 35 -0.611834 1 I d 1
22 -0.521696 1 I d -2 25 -0.521694 1 I d 1
59 0.087407 2 H py 60 -0.087407 2 H pz
44 -0.053886 1 I f -3 49 0.043999 1 I f 2
Vector 41 Occ=0.000000D+00 E= 1.343040D+00
MO Center= -2.5D-02, 1.1D-10, 1.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.467762 1 I d -1 33 -0.801194 1 I d -1
23 -0.740425 1 I d -1
Vector 42 Occ=0.000000D+00 E= 1.343061D+00
MO Center= -2.5D-02, -5.5D-11, -5.5D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.271119 1 I d 0 31 0.733881 1 I d 2
34 -0.693857 1 I d 0 24 -0.641225 1 I d 0
36 -0.400598 1 I d 2 26 -0.370212 1 I d 2
Vector 43 Occ=0.000000D+00 E= 1.623747D+00
MO Center= 8.6D-01, 6.9D-10, 6.9D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.002508 1 I px 6 1.732029 1 I s
58 1.693645 2 H px 53 -1.255009 2 H s
31 1.203710 1 I d 2 52 -0.953641 2 H s
29 -0.694962 1 I d 0 26 -0.534404 1 I d 2
50 -0.443603 1 I f 3 48 0.343614 1 I f 1
Vector 44 Occ=0.000000D+00 E= 2.576474D+00
MO Center= 1.4D+00, -1.9D-10, -1.9D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.506453 2 H s 51 -1.668580 2 H s
16 -1.518942 1 I px 6 -1.318160 1 I s
58 -1.140871 2 H px 53 -0.740345 2 H s
36 -0.619101 1 I d 2 31 -0.479819 1 I d 2
34 0.357438 1 I d 0 54 0.354643 2 H s
Vector 45 Occ=0.000000D+00 E= 3.023868D+00
MO Center= -2.4D-02, 5.0D-11, 5.0D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.800273 1 I f 1 43 0.619888 1 I f 3
48 -0.395397 1 I f 1 50 -0.306274 1 I f 3
Vector 46 Occ=0.000000D+00 E= 3.023869D+00
MO Center= -2.4D-02, -9.7D-12, -9.7D-12, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.012274 1 I f -2 45 -0.500143 1 I f -2
Vector 47 Occ=0.000000D+00 E= 3.033302D+00
MO Center= -2.3D-02, 4.4D-11, 4.4D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692930 1 I f -1 40 0.565780 1 I f 0
42 0.438257 1 I f 2 46 -0.342898 1 I f -1
47 -0.279977 1 I f 0 49 -0.216873 1 I f 2
37 0.178909 1 I f -3 44 -0.088533 1 I f -3
Vector 48 Occ=0.000000D+00 E= 3.033302D+00
MO Center= -2.3D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692941 1 I f -1 40 -0.565771 1 I f 0
42 -0.438250 1 I f 2 46 -0.342904 1 I f -1
47 0.279973 1 I f 0 49 0.216870 1 I f 2
37 0.178912 1 I f -3 44 -0.088534 1 I f -3
Vector 49 Occ=0.000000D+00 E= 3.088663D+00
MO Center= -1.0D-02, -3.4D-10, -3.4D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690560 1 I f -3 42 0.563937 1 I f 2
40 -0.436830 1 I f 0 44 -0.403461 1 I f -3
49 -0.329482 1 I f 2 47 0.255218 1 I f 0
59 0.190278 2 H py 60 0.190313 2 H pz
39 -0.178297 1 I f -1 46 0.104171 1 I f -1
Vector 50 Occ=0.000000D+00 E= 3.088663D+00
MO Center= -1.0D-02, -3.5D-11, -3.5D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690684 1 I f -3 42 -0.563836 1 I f 2
40 0.436751 1 I f 0 44 -0.403533 1 I f -3
49 0.329422 1 I f 2 47 -0.255172 1 I f 0
59 0.190313 2 H py 60 -0.190278 2 H pz
39 -0.178329 1 I f -1 46 0.104190 1 I f -1
Vector 51 Occ=0.000000D+00 E= 3.234840D+00
MO Center= 5.2D-02, -4.7D-12, -4.8D-12, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.654547 1 I s 52 -1.578617 2 H s
16 1.495519 1 I px 58 1.095687 2 H px
43 0.770451 1 I f 3 36 0.754706 1 I d 2
53 -0.746001 2 H s 50 -0.707857 1 I f 3
41 -0.596789 1 I f 1 48 0.548304 1 I f 1
Vector 52 Occ=0.000000D+00 E= 3.740046D+00
MO Center= 1.6D+00, 9.4D-12, 9.3D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.884466 2 H py 57 -0.888373 2 H pz
59 -0.593058 2 H py 60 0.595677 2 H pz
32 0.158497 1 I d -2 35 0.159197 1 I d 1
20 0.063928 1 I py 21 -0.064210 1 I pz
17 0.051652 1 I py 18 -0.051881 1 I pz
Vector 53 Occ=0.000000D+00 E= 3.740046D+00
MO Center= 1.6D+00, 8.9D-12, 9.0D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.888373 2 H py 57 0.884466 2 H pz
59 -0.595677 2 H py 60 -0.593058 2 H pz
32 0.159197 1 I d -2 35 -0.158497 1 I d 1
20 0.064210 1 I py 21 0.063928 1 I pz
17 0.051881 1 I py 18 0.051652 1 I pz
Vector 54 Occ=0.000000D+00 E= 3.897355D+00
MO Center= 1.0D+00, 3.5D-10, 3.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.561065 1 I s 3 3.283675 1 I s
5 1.738518 1 I s 2 -1.414493 1 I s
58 1.231346 2 H px 55 -1.058057 2 H px
16 0.876798 1 I px 53 -0.718490 2 H s
1 0.675783 1 I s 52 -0.584159 2 H s
Vector 55 Occ=0.000000D+00 E= 4.245595D+00
MO Center= 5.1D-01, -2.4D-10, -2.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -4.790526 1 I s 3 4.434566 1 I s
5 2.459593 1 I s 2 -1.889264 1 I s
6 -1.312367 1 I s 1 0.899562 1 I s
55 0.780335 2 H px 53 0.678007 2 H s
52 -0.470869 2 H s 19 -0.384998 1 I px
Vector 56 Occ=0.000000D+00 E= 3.445983D+01
MO Center= -2.3D-02, 7.4D-13, 6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896060 1 I py 9 -0.896043 1 I pz
11 0.574417 1 I py 12 -0.574406 1 I pz
14 -0.432036 1 I py 15 0.432028 1 I pz
17 0.296528 1 I py 18 -0.296523 1 I pz
20 -0.099104 1 I py 21 0.099102 1 I pz
Vector 57 Occ=0.000000D+00 E= 3.445983D+01
MO Center= -2.3D-02, -6.2D-10, -6.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896043 1 I py 9 0.896060 1 I pz
11 0.574406 1 I py 12 0.574417 1 I pz
14 -0.432028 1 I py 15 -0.432036 1 I pz
17 0.296523 1 I py 18 0.296528 1 I pz
20 -0.099102 1 I py 21 -0.099104 1 I pz
Vector 58 Occ=0.000000D+00 E= 3.449073D+01
MO Center= -2.5D-02, -5.2D-11, -5.2D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.268384 1 I px 10 0.817425 1 I px
13 -0.626711 1 I px 16 0.432408 1 I px
19 -0.150830 1 I px 54 0.030485 2 H s
Vector 59 Occ=0.000000D+00 E= 4.259824D+01
MO Center= -1.9D-02, 6.5D-10, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 7.012956 1 I s 1 -4.775441 1 I s
3 -4.154039 1 I s 4 2.759600 1 I s
5 -0.941782 1 I s 6 0.368152 1 I s
16 -0.136675 1 I px 52 0.105881 2 H s
19 0.092230 1 I px 58 -0.072313 2 H px
Vector 60 Occ=0.000000D+00 E= 1.177577D+02
MO Center= -2.3D-02, -3.9D-13, -3.9D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 3.914519 1 I s 2 -3.772769 1 I s
3 1.468847 1 I s 4 -0.888164 1 I s
5 0.289185 1 I s 6 -0.112925 1 I s
16 0.041054 1 I px 52 -0.031557 2 H s
19 -0.028111 1 I px
center of mass
--------------
x = -0.01913344 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.469545397196 0.000000000000
0.000000000000 0.000000000000 9.469545397196
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.179434 -0.885045 -0.885045 1.949523
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.942137 -13.597352 -13.597352 9.252566
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -21.418725 -10.709362 -10.709362 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.418725 -10.709362 -10.709362 0.000000
Line search:
step= 1.00 grad=-2.8D-04 hess= 7.4D-05 energy= -298.405595 mode=downhill
new step= 1.89 predicted energy= -298.405654
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 I 53.0000 -0.01627668 0.00000000 0.00000000
2 H 1.0000 1.59887549 0.00000000 0.00000000
Atomic Mass
-----------
I 126.900400
H 1.007825
Effective nuclear repulsion energy (a.u.) 17.3645522261
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.3912381899 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
Time after variat. SCF: 15.1
Time prior to 1st pass: 15.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241942
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -298.4056315111 -3.07D+02 1.62D-04 8.47D-04 16.0
d= 0,ls=0.0,diis 2 -298.4056469206 -1.54D-05 9.15D-05 2.11D-05 16.9
d= 0,ls=0.0,diis 3 -298.4056461376 7.83D-07 4.78D-05 3.36D-05 17.5
d= 0,ls=0.0,diis 4 -298.4056491554 -3.02D-06 5.04D-06 7.98D-08 18.4
d= 0,ls=0.0,diis 5 -298.4056491630 -7.68D-09 1.19D-06 7.97D-09 19.2
Total DFT energy = -298.405649163031
One electron energy = -534.697002831289
Coulomb energy = 250.760919334345
Exchange-Corr. energy = -22.660392187822
Nuclear repulsion energy = 8.190826521735
Numeric. integr. density = 25.999996092066
Total iterative time = 4.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.857114D+00
MO Center= -1.5D-02, -1.9D-09, -1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.171991 1 I s 3 -0.863095 1 I s
1 -0.578515 1 I s 4 -0.534458 1 I s
5 -0.028972 1 I s
Vector 2 Occ=2.000000D+00 E=-4.881416D+00
MO Center= -1.7D-02, -3.5D-11, -3.5D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.070359 1 I px 7 0.179042 1 I px
13 0.030614 1 I px
Vector 3 Occ=2.000000D+00 E=-4.869840D+00
MO Center= -1.6D-02, 2.2D-09, 2.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757525 1 I py 12 0.757535 1 I pz
8 0.126634 1 I py 9 0.126636 1 I pz
Vector 4 Occ=2.000000D+00 E=-4.869840D+00
MO Center= -1.6D-02, -1.9D-11, -1.8D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757535 1 I py 12 -0.757525 1 I pz
8 0.126636 1 I py 9 -0.126634 1 I pz
Vector 5 Occ=2.000000D+00 E=-1.930119D+00
MO Center= -1.4D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.798251 1 I d 2 24 -0.460870 1 I d 0
31 0.115239 1 I d 2 29 -0.066533 1 I d 0
Vector 6 Occ=2.000000D+00 E=-1.925460D+00
MO Center= -1.6D-02, 2.2D-11, 2.2D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652830 1 I d -2 25 -0.652835 1 I d 1
27 0.093287 1 I d -2 30 -0.093288 1 I d 1
Vector 7 Occ=2.000000D+00 E=-1.925460D+00
MO Center= -1.6D-02, -1.6D-11, -1.6D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652835 1 I d -2 25 0.652830 1 I d 1
27 0.093288 1 I d -2 30 0.093287 1 I d 1
Vector 8 Occ=2.000000D+00 E=-1.915602D+00
MO Center= -1.6D-02, 8.1D-12, 8.1D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.800237 1 I d 0 26 0.462017 1 I d 2
29 0.113114 1 I d 0 31 0.065306 1 I d 2
Vector 9 Occ=2.000000D+00 E=-1.915602D+00
MO Center= -1.6D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.924033 1 I d -1 28 0.130613 1 I d -1
Vector 10 Occ=2.000000D+00 E=-7.182173D-01
MO Center= 2.2D-01, 1.5D-10, 1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.804073 1 I s 3 -0.568804 1 I s
2 0.537082 1 I s 4 -0.398991 1 I s
6 0.399047 1 I s 1 -0.255213 1 I s
52 0.103378 2 H s 51 0.076298 2 H s
10 -0.052172 1 I px 13 0.041709 1 I px
Vector 11 Occ=2.000000D+00 E=-4.134162D-01
MO Center= 4.4D-01, -6.6D-10, -6.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.363661 1 I px 16 -0.352735 1 I px
13 -0.296335 1 I px 52 -0.283337 2 H s
6 0.240535 1 I s 5 0.236050 1 I s
3 -0.179909 1 I s 51 -0.166669 2 H s
2 0.163193 1 I s 53 -0.148101 2 H s
Vector 12 Occ=2.000000D+00 E=-2.825963D-01
MO Center= 1.5D-02, -1.8D-11, -1.8D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378914 1 I py 18 0.378928 1 I pz
11 -0.327611 1 I py 12 -0.327622 1 I pz
14 0.268586 1 I py 15 0.268595 1 I pz
20 0.200465 1 I py 21 0.200472 1 I pz
8 -0.041663 1 I py 9 -0.041665 1 I pz
Vector 13 Occ=2.000000D+00 E=-2.825963D-01
MO Center= 1.5D-02, -2.3D-11, -2.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378928 1 I py 18 -0.378914 1 I pz
11 -0.327622 1 I py 12 0.327611 1 I pz
14 0.268595 1 I py 15 -0.268586 1 I pz
20 0.200472 1 I py 21 -0.200465 1 I pz
8 -0.041665 1 I py 9 0.041663 1 I pz
Vector 14 Occ=0.000000D+00 E=-4.489272D-02
MO Center= 6.3D-01, 7.1D-10, 7.1D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.779589 2 H s 19 -0.666335 1 I px
6 -0.656992 1 I s 54 0.431135 2 H s
16 -0.355940 1 I px 52 0.285024 2 H s
10 0.262127 1 I px 13 -0.224415 1 I px
5 -0.211452 1 I s 3 0.201779 1 I s
Vector 15 Occ=0.000000D+00 E= 1.997535D-02
MO Center= 1.6D+00, -8.8D-11, -8.7D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.493579 2 H s 53 -1.093027 2 H s
19 0.364701 1 I px 16 0.207837 1 I px
52 -0.172645 2 H s 5 -0.151295 1 I s
51 -0.107950 2 H s 26 0.088120 1 I d 2
36 -0.081069 1 I d 2 6 0.067818 1 I s
Vector 16 Occ=0.000000D+00 E= 1.541773D-01
MO Center= -9.3D-01, 8.4D-10, 8.5D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.743628 1 I px 16 -1.335612 1 I px
54 -0.364533 2 H s 5 0.353470 1 I s
10 0.267550 1 I px 53 -0.150283 2 H s
4 -0.118837 1 I s 2 0.090546 1 I s
3 -0.088565 1 I s 52 0.062403 2 H s
Vector 17 Occ=0.000000D+00 E= 1.644978D-01
MO Center= 4.0D-02, 1.9D-10, 2.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.093321 1 I py 21 -1.095451 1 I pz
17 -0.908261 1 I py 18 0.910030 1 I pz
11 0.191127 1 I py 12 -0.191500 1 I pz
32 0.052156 1 I d -2 35 0.052258 1 I d 1
14 -0.046117 1 I py 15 0.046207 1 I pz
Vector 18 Occ=0.000000D+00 E= 1.644978D-01
MO Center= 4.0D-02, 1.5D-09, 1.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.095451 1 I py 21 1.093321 1 I pz
17 -0.910030 1 I py 18 -0.908261 1 I pz
11 0.191500 1 I py 12 0.191127 1 I pz
32 0.052258 1 I d -2 35 -0.052156 1 I d 1
14 -0.046207 1 I py 15 -0.046117 1 I pz
Vector 19 Occ=0.000000D+00 E= 1.879876D-01
MO Center= 3.0D-02, 1.5D-11, 1.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651314 1 I d -2 35 0.651406 1 I d 1
22 -0.165372 1 I d -2 25 -0.165395 1 I d 1
20 -0.102385 1 I py 21 0.102400 1 I pz
59 0.077413 2 H py 60 -0.077424 2 H pz
17 0.052456 1 I py 18 -0.052463 1 I pz
Vector 20 Occ=0.000000D+00 E= 1.879876D-01
MO Center= 3.0D-02, -3.0D-09, -3.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651406 1 I d -2 35 -0.651314 1 I d 1
22 -0.165395 1 I d -2 25 0.165372 1 I d 1
20 -0.102400 1 I py 21 -0.102385 1 I pz
59 0.077424 2 H py 60 0.077413 2 H pz
17 0.052463 1 I py 18 0.052456 1 I pz
Vector 21 Occ=0.000000D+00 E= 2.152970D-01
MO Center= -1.2D-02, -2.3D-10, -2.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.985065 1 I d -1 23 -0.236681 1 I d -1
28 0.040982 1 I d -1
Vector 22 Occ=0.000000D+00 E= 2.152974D-01
MO Center= -1.2D-02, -1.7D-10, -1.7D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.853089 1 I d 0 36 0.492531 1 I d 2
24 -0.204974 1 I d 0 26 -0.118342 1 I d 2
29 0.035496 1 I d 0
Vector 23 Occ=0.000000D+00 E= 2.818572D-01
MO Center= 1.2D+00, 7.6D-10, 7.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.222782 2 H s 54 -1.500666 2 H s
19 -0.924659 1 I px 36 -0.901657 1 I d 2
5 -0.556395 1 I s 34 0.520572 1 I d 0
6 -0.448855 1 I s 16 -0.326321 1 I px
52 -0.314104 2 H s 4 0.226795 1 I s
Vector 24 Occ=0.000000D+00 E= 3.877817D-01
MO Center= 8.1D-01, -1.9D-10, -1.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.374387 2 H s 6 -1.904018 1 I s
5 1.581166 1 I s 52 -1.269862 2 H s
19 -0.855389 1 I px 4 -0.492350 1 I s
54 -0.385411 2 H s 36 0.381805 1 I d 2
16 0.317060 1 I px 2 0.220103 1 I s
Vector 25 Occ=0.000000D+00 E= 4.655901D-01
MO Center= 2.5D-01, 6.1D-10, 6.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.526676 1 I s 5 -2.812085 1 I s
52 -1.169406 2 H s 19 1.122544 1 I px
53 -1.024552 2 H s 36 1.016543 1 I d 2
4 0.771997 1 I s 34 -0.586901 1 I d 0
16 0.542550 1 I px 54 -0.359132 2 H s
Vector 26 Occ=0.000000D+00 E= 6.288721D-01
MO Center= 7.7D-01, 1.5D-10, 1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.656230 2 H py 60 0.654256 2 H pz
32 -0.394740 1 I d -2 35 0.393552 1 I d 1
44 0.272620 1 I f -3 49 0.221920 1 I f 2
47 -0.171903 1 I f 0 20 -0.100166 1 I py
21 -0.099865 1 I pz 17 -0.097832 1 I py
Vector 27 Occ=0.000000D+00 E= 6.288721D-01
MO Center= 7.7D-01, -6.6D-12, -5.9D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654256 2 H py 60 -0.656230 2 H pz
32 -0.393552 1 I d -2 35 -0.394740 1 I d 1
44 0.271800 1 I f -3 49 -0.222590 1 I f 2
47 0.172422 1 I f 0 20 -0.099865 1 I py
21 0.100166 1 I pz 17 -0.097537 1 I py
Vector 28 Occ=0.000000D+00 E= 8.486688D-01
MO Center= -1.9D-02, 2.2D-11, 2.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.719972 1 I f 1 50 0.557688 1 I f 3
41 0.185083 1 I f 1 43 0.143365 1 I f 3
Vector 29 Occ=0.000000D+00 E= 8.486699D-01
MO Center= -1.9D-02, -1.5D-11, -1.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.910700 1 I f -2 38 0.234114 1 I f -2
Vector 30 Occ=0.000000D+00 E= 8.612984D-01
MO Center= -1.6D-02, 9.9D-12, 9.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623134 1 I f -1 47 0.509006 1 I f 0
49 0.394264 1 I f 2 39 0.160805 1 I f -1
44 0.160901 1 I f -3 40 0.131353 1 I f 0
42 0.101743 1 I f 2 37 0.041522 1 I f -3
Vector 31 Occ=0.000000D+00 E= 8.612984D-01
MO Center= -1.6D-02, -1.8D-11, -1.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623394 1 I f -1 47 -0.508794 1 I f 0
49 -0.394100 1 I f 2 39 0.160872 1 I f -1
44 0.160968 1 I f -3 40 -0.131298 1 I f 0
42 -0.101701 1 I f 2 37 0.041539 1 I f -3
Vector 32 Occ=0.000000D+00 E= 8.735451D-01
MO Center= 9.5D-01, 3.4D-10, 3.4D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.018482 1 I px 53 -2.010016 2 H s
58 1.248530 2 H px 6 1.058352 1 I s
13 -0.831659 1 I px 54 0.623855 2 H s
36 0.538971 1 I d 2 34 -0.311175 1 I d 0
50 0.302695 1 I f 3 5 0.274998 1 I s
Vector 33 Occ=0.000000D+00 E= 1.037655D+00
MO Center= 5.2D-01, 5.7D-12, 6.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.636931 2 H pz 59 -0.621276 2 H py
44 0.568107 1 I f -3 15 -0.516981 1 I pz
14 0.504274 1 I py 49 -0.475556 1 I f 2
18 0.462495 1 I pz 17 -0.451127 1 I py
47 0.368348 1 I f 0 21 -0.310388 1 I pz
Vector 34 Occ=0.000000D+00 E= 1.037655D+00
MO Center= 5.2D-01, 4.7D-11, 4.6D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.636931 2 H py 60 -0.621276 2 H pz
44 0.582422 1 I f -3 14 0.516981 1 I py
15 0.504274 1 I pz 17 -0.462495 1 I py
49 0.463867 1 I f 2 18 -0.451127 1 I pz
47 -0.359294 1 I f 0 20 0.310388 1 I py
Vector 35 Occ=0.000000D+00 E= 1.135193D+00
MO Center= 8.2D-02, -5.6D-11, -5.6D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.852250 1 I py 18 1.852721 1 I pz
14 1.687983 1 I py 15 -1.688412 1 I pz
20 0.653738 1 I py 21 -0.653905 1 I pz
11 -0.605156 1 I py 12 0.605310 1 I pz
59 0.283784 2 H py 60 -0.283856 2 H pz
Vector 36 Occ=0.000000D+00 E= 1.135193D+00
MO Center= 8.2D-02, -1.8D-09, -1.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.852721 1 I py 18 -1.852250 1 I pz
14 1.688412 1 I py 15 1.687983 1 I pz
20 0.653905 1 I py 21 0.653738 1 I pz
11 -0.605310 1 I py 12 -0.605156 1 I pz
59 0.283856 2 H py 60 0.283784 2 H pz
Vector 37 Occ=0.000000D+00 E= 1.155891D+00
MO Center= -6.4D-02, 7.1D-10, 7.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.397879 1 I px 16 -2.319177 1 I px
19 1.229297 1 I px 53 -1.029785 2 H s
10 -0.867119 1 I px 6 0.730254 1 I s
58 0.509822 2 H px 52 0.482099 2 H s
5 -0.180440 1 I s 36 0.142067 1 I d 2
Vector 38 Occ=0.000000D+00 E= 1.185484D+00
MO Center= -1.5D-01, -7.1D-10, -7.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.693073 1 I s 16 2.389940 1 I px
52 -1.933538 2 H s 53 -1.915023 2 H s
36 1.696453 1 I d 2 58 1.413320 2 H px
34 -0.979447 1 I d 0 50 -0.798343 1 I f 3
5 -0.746995 1 I s 13 -0.630627 1 I px
Vector 39 Occ=0.000000D+00 E= 1.329716D+00
MO Center= -8.1D-02, 1.3D-10, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039202 1 I d -2 30 -1.039167 1 I d 1
32 -0.608610 1 I d -2 35 0.608589 1 I d 1
22 -0.521962 1 I d -2 25 0.521944 1 I d 1
59 0.080000 2 H py 60 0.079997 2 H pz
44 -0.051164 1 I f -3 49 -0.041775 1 I f 2
Vector 40 Occ=0.000000D+00 E= 1.329716D+00
MO Center= -8.1D-02, 1.2D-11, 1.2D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039167 1 I d -2 30 1.039202 1 I d 1
32 -0.608589 1 I d -2 35 -0.608610 1 I d 1
22 -0.521944 1 I d -2 25 -0.521962 1 I d 1
59 0.079997 2 H py 60 -0.080000 2 H pz
44 -0.051162 1 I f -3 49 0.041777 1 I f 2
Vector 41 Occ=0.000000D+00 E= 1.343045D+00
MO Center= -1.8D-02, 1.2D-10, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.467760 1 I d -1 33 -0.801174 1 I d -1
23 -0.740440 1 I d -1
Vector 42 Occ=0.000000D+00 E= 1.343064D+00
MO Center= -1.8D-02, -4.7D-11, -4.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.271117 1 I d 0 31 0.733880 1 I d 2
34 -0.693840 1 I d 0 24 -0.641239 1 I d 0
36 -0.400589 1 I d 2 26 -0.370219 1 I d 2
Vector 43 Occ=0.000000D+00 E= 1.634672D+00
MO Center= 8.7D-01, 9.0D-10, 9.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.022704 1 I px 6 1.777280 1 I s
58 1.726489 2 H px 53 -1.277316 2 H s
31 1.216872 1 I d 2 52 -1.022446 2 H s
29 -0.702562 1 I d 0 26 -0.535042 1 I d 2
50 -0.450238 1 I f 3 48 0.348753 1 I f 1
Vector 44 Occ=0.000000D+00 E= 2.578231D+00
MO Center= 1.4D+00, -1.8D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.582046 2 H s 51 -1.673503 2 H s
16 -1.576025 1 I px 6 -1.375184 1 I s
58 -1.186460 2 H px 53 -0.702436 2 H s
36 -0.643400 1 I d 2 31 -0.491730 1 I d 2
34 0.371467 1 I d 0 54 0.348317 2 H s
Vector 45 Occ=0.000000D+00 E= 3.023963D+00
MO Center= -1.7D-02, 4.9D-11, 4.9D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.800282 1 I f 1 43 0.619895 1 I f 3
48 -0.395362 1 I f 1 50 -0.306246 1 I f 3
Vector 46 Occ=0.000000D+00 E= 3.023964D+00
MO Center= -1.7D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.012285 1 I f -2 45 -0.500098 1 I f -2
Vector 47 Occ=0.000000D+00 E= 3.033364D+00
MO Center= -1.6D-02, 4.4D-11, 4.4D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692932 1 I f -1 40 0.565786 1 I f 0
42 0.438255 1 I f 2 46 -0.342884 1 I f -1
47 -0.279968 1 I f 0 49 -0.216862 1 I f 2
37 0.178915 1 I f -3 44 -0.088532 1 I f -3
Vector 48 Occ=0.000000D+00 E= 3.033364D+00
MO Center= -1.6D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692943 1 I f -1 40 -0.565777 1 I f 0
42 -0.438249 1 I f 2 46 -0.342889 1 I f -1
47 0.279963 1 I f 0 49 0.216859 1 I f 2
37 0.178918 1 I f -3 44 -0.088534 1 I f -3
Vector 49 Occ=0.000000D+00 E= 3.090547D+00
MO Center= -3.1D-03, -4.6D-10, -4.6D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690424 1 I f -3 42 0.563874 1 I f 2
40 -0.436775 1 I f 0 44 -0.405688 1 I f -3
49 -0.331328 1 I f 2 47 0.256645 1 I f 0
59 0.197216 2 H py 60 0.197266 2 H pz
39 -0.178267 1 I f -1 46 0.104749 1 I f -1
Vector 50 Occ=0.000000D+00 E= 3.090547D+00
MO Center= -3.1D-03, -3.4D-11, -3.4D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690602 1 I f -3 42 -0.563729 1 I f 2
40 0.436662 1 I f 0 44 -0.405792 1 I f -3
49 0.331243 1 I f 2 47 -0.256579 1 I f 0
59 0.197266 2 H py 60 -0.197216 2 H pz
39 -0.178313 1 I f -1 46 0.104776 1 I f -1
Vector 51 Occ=0.000000D+00 E= 3.234600D+00
MO Center= 5.5D-02, -3.5D-11, -3.5D-11, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.663168 1 I s 52 -1.573042 2 H s
16 1.497462 1 I px 58 1.085022 2 H px
43 0.771306 1 I f 3 53 -0.764635 2 H s
36 0.752549 1 I d 2 50 -0.706519 1 I f 3
41 -0.597451 1 I f 1 48 0.547267 1 I f 1
Vector 52 Occ=0.000000D+00 E= 3.739371D+00
MO Center= 1.6D+00, 1.2D-11, 1.2D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.885094 2 H py 57 -0.888117 2 H pz
59 -0.594882 2 H py 60 0.596914 2 H pz
32 0.160359 1 I d -2 35 0.160907 1 I d 1
20 0.063483 1 I py 21 -0.063700 1 I pz
17 0.054152 1 I py 18 -0.054337 1 I pz
Vector 53 Occ=0.000000D+00 E= 3.739371D+00
MO Center= 1.6D+00, 1.4D-11, 1.4D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.888117 2 H py 57 0.885094 2 H pz
59 -0.596914 2 H py 60 -0.594882 2 H pz
32 0.160907 1 I d -2 35 -0.160359 1 I d 1
20 0.063700 1 I py 21 0.063483 1 I pz
17 0.054337 1 I py 18 0.054152 1 I pz
Vector 54 Occ=0.000000D+00 E= 3.894369D+00
MO Center= 1.0D+00, 3.2D-10, 3.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.562368 1 I s 3 3.285606 1 I s
5 1.751074 1 I s 2 -1.415881 1 I s
58 1.233378 2 H px 55 -1.057689 2 H px
16 0.884618 1 I px 53 -0.728859 2 H s
1 0.676397 1 I s 52 -0.591312 2 H s
Vector 55 Occ=0.000000D+00 E= 4.258411D+00
MO Center= 5.1D-01, -2.0D-10, -2.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -4.803890 1 I s 3 4.438682 1 I s
5 2.467172 1 I s 2 -1.888791 1 I s
6 -1.291666 1 I s 1 0.899312 1 I s
55 0.783413 2 H px 53 0.676321 2 H s
52 -0.512817 2 H s 19 -0.385208 1 I px
Vector 56 Occ=0.000000D+00 E= 3.446002D+01
MO Center= -1.6D-02, 7.4D-13, 6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896060 1 I py 9 -0.896042 1 I pz
11 0.574415 1 I py 12 -0.574403 1 I pz
14 -0.432049 1 I py 15 0.432041 1 I pz
17 0.296618 1 I py 18 -0.296612 1 I pz
20 -0.099121 1 I py 21 0.099119 1 I pz
Vector 57 Occ=0.000000D+00 E= 3.446002D+01
MO Center= -1.6D-02, -6.3D-10, -6.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896042 1 I py 9 0.896060 1 I pz
11 0.574403 1 I py 12 0.574415 1 I pz
14 -0.432041 1 I py 15 -0.432049 1 I pz
17 0.296612 1 I py 18 0.296618 1 I pz
20 -0.099119 1 I py 21 -0.099121 1 I pz
Vector 58 Occ=0.000000D+00 E= 3.449304D+01
MO Center= -1.8D-02, -4.7D-11, -4.7D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.268447 1 I px 10 0.817669 1 I px
13 -0.626033 1 I px 16 0.425944 1 I px
19 -0.150703 1 I px 54 0.030234 2 H s
6 -0.029282 1 I s
Vector 59 Occ=0.000000D+00 E= 4.260399D+01
MO Center= -1.3D-02, 6.5D-10, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 7.014341 1 I s 1 -4.776156 1 I s
3 -4.157226 1 I s 4 2.764296 1 I s
5 -0.945563 1 I s 6 0.365591 1 I s
16 -0.142848 1 I px 52 0.113906 2 H s
19 0.092868 1 I px 58 -0.076420 2 H px
Vector 60 Occ=0.000000D+00 E= 1.177594D+02
MO Center= -1.6D-02, -3.8D-13, -3.8D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 3.914977 1 I s 2 -3.773513 1 I s
3 1.469957 1 I s 4 -0.889656 1 I s
5 0.290343 1 I s 6 -0.112174 1 I s
16 0.042958 1 I px 52 -0.033968 2 H s
19 -0.028324 1 I px
center of mass
--------------
x = -0.00670935 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.314814437979 0.000000000000
0.000000000000 0.000000000000 9.314814437979
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.179776 -1.036349 -1.036349 2.252475
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.953781 -13.553256 -13.553256 9.152731
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -21.406953 -10.703476 -10.703476 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.406953 -10.703476 -10.703476 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.030758 0.000000 0.000000 0.000356 0.000000 0.000000
2 H 3.021437 0.000000 0.000000 -0.000356 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.61 |
----------------------------------------
| WALL | 0.01 | 0.61 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -298.40564916 -2.6D-04 0.00036 0.00036 0.01545 0.02675 20.8
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 1.61515 -0.00036
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
Time after variat. SCF: 21.2
Time prior to 1st pass: 21.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241942
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -298.4056493768 -3.07D+02 1.20D-05 4.68D-06 22.2
d= 0,ls=0.0,diis 2 -298.4056494603 -8.35D-08 7.05D-06 1.25D-07 23.0
Total DFT energy = -298.405649460325
One electron energy = -534.687251186621
Coulomb energy = 250.755866338560
Exchange-Corr. energy = -22.660118826669
Nuclear repulsion energy = 8.185854214405
Numeric. integr. density = 25.999996673269
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.857124D+00
MO Center= -1.6D-02, -1.9D-09, -1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.171991 1 I s 3 -0.863094 1 I s
1 -0.578515 1 I s 4 -0.534461 1 I s
5 -0.028968 1 I s
Vector 2 Occ=2.000000D+00 E=-4.881428D+00
MO Center= -1.7D-02, -3.5D-11, -3.5D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.070360 1 I px 7 0.179042 1 I px
13 0.030612 1 I px
Vector 3 Occ=2.000000D+00 E=-4.869847D+00
MO Center= -1.6D-02, 2.2D-09, 2.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757524 1 I py 12 0.757537 1 I pz
8 0.126634 1 I py 9 0.126636 1 I pz
Vector 4 Occ=2.000000D+00 E=-4.869847D+00
MO Center= -1.6D-02, -1.9D-11, -1.8D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757537 1 I py 12 -0.757524 1 I pz
8 0.126636 1 I py 9 -0.126634 1 I pz
Vector 5 Occ=2.000000D+00 E=-1.930122D+00
MO Center= -1.4D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.798257 1 I d 2 24 -0.460874 1 I d 0
31 0.115233 1 I d 2 29 -0.066530 1 I d 0
Vector 6 Occ=2.000000D+00 E=-1.925468D+00
MO Center= -1.6D-02, 2.2D-11, 2.2D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652831 1 I d -2 25 -0.652837 1 I d 1
27 0.093285 1 I d -2 30 -0.093286 1 I d 1
Vector 7 Occ=2.000000D+00 E=-1.925468D+00
MO Center= -1.6D-02, -1.6D-11, -1.6D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652837 1 I d -2 25 0.652831 1 I d 1
27 0.093286 1 I d -2 30 0.093285 1 I d 1
Vector 8 Occ=2.000000D+00 E=-1.915607D+00
MO Center= -1.6D-02, 8.2D-12, 8.2D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.800238 1 I d 0 26 0.462017 1 I d 2
29 0.113112 1 I d 0 31 0.065306 1 I d 2
Vector 9 Occ=2.000000D+00 E=-1.915606D+00
MO Center= -1.6D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.924034 1 I d -1 28 0.130612 1 I d -1
Vector 10 Occ=2.000000D+00 E=-7.181428D-01
MO Center= 2.2D-01, 1.5D-10, 1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.804159 1 I s 3 -0.568863 1 I s
2 0.537134 1 I s 4 -0.399029 1 I s
6 0.399164 1 I s 1 -0.255237 1 I s
52 0.103283 2 H s 51 0.076173 2 H s
10 -0.052074 1 I px 13 0.041634 1 I px
Vector 11 Occ=2.000000D+00 E=-4.133436D-01
MO Center= 4.4D-01, -6.6D-10, -6.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.363552 1 I px 16 -0.352762 1 I px
13 -0.296238 1 I px 52 -0.283415 2 H s
6 0.240271 1 I s 5 0.235887 1 I s
3 -0.179792 1 I s 51 -0.166649 2 H s
2 0.163081 1 I s 53 -0.148211 2 H s
Vector 12 Occ=2.000000D+00 E=-2.825879D-01
MO Center= 1.4D-02, -1.6D-11, -1.6D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378915 1 I py 18 0.378929 1 I pz
11 -0.327611 1 I py 12 -0.327622 1 I pz
14 0.268587 1 I py 15 0.268597 1 I pz
20 0.200472 1 I py 21 0.200479 1 I pz
8 -0.041663 1 I py 9 -0.041665 1 I pz
Vector 13 Occ=2.000000D+00 E=-2.825879D-01
MO Center= 1.4D-02, -2.3D-11, -2.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378929 1 I py 18 -0.378915 1 I pz
11 -0.327622 1 I py 12 0.327611 1 I pz
14 0.268597 1 I py 15 -0.268587 1 I pz
20 0.200479 1 I py 21 -0.200472 1 I pz
8 -0.041665 1 I py 9 0.041663 1 I pz
Vector 14 Occ=0.000000D+00 E=-4.509139D-02
MO Center= 6.3D-01, 7.0D-10, 7.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.779336 2 H s 19 -0.665705 1 I px
6 -0.655710 1 I s 54 0.429662 2 H s
16 -0.356342 1 I px 52 0.285250 2 H s
10 0.262468 1 I px 13 -0.224682 1 I px
5 -0.211364 1 I s 3 0.201616 1 I s
Vector 15 Occ=0.000000D+00 E= 1.997053D-02
MO Center= 1.6D+00, -8.8D-11, -8.8D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.494117 2 H s 53 -1.091687 2 H s
19 0.363341 1 I px 16 0.207399 1 I px
52 -0.172291 2 H s 5 -0.151336 1 I s
51 -0.107857 2 H s 26 0.087975 1 I d 2
36 -0.081017 1 I d 2 10 -0.067143 1 I px
Vector 16 Occ=0.000000D+00 E= 1.541824D-01
MO Center= -9.4D-01, 8.7D-10, 8.7D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.743979 1 I px 16 -1.335293 1 I px
54 -0.364401 2 H s 5 0.353645 1 I s
10 0.267497 1 I px 53 -0.150906 2 H s
4 -0.118955 1 I s 2 0.090597 1 I s
3 -0.088600 1 I s 52 0.062034 2 H s
Vector 17 Occ=0.000000D+00 E= 1.644978D-01
MO Center= 3.9D-02, 1.9D-10, 2.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.100246 1 I pz 20 1.088405 1 I py
18 0.914038 1 I pz 17 -0.904201 1 I py
12 -0.192349 1 I pz 11 0.190278 1 I py
35 0.052714 1 I d 1 32 0.052146 1 I d -2
15 0.046416 1 I pz 14 -0.045916 1 I py
Vector 18 Occ=0.000000D+00 E= 1.644978D-01
MO Center= 3.9D-02, 1.5D-09, 1.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.100246 1 I py 21 1.088405 1 I pz
17 -0.914038 1 I py 18 -0.904201 1 I pz
11 0.192349 1 I py 12 0.190278 1 I pz
32 0.052714 1 I d -2 35 -0.052146 1 I d 1
14 -0.046416 1 I py 15 -0.045916 1 I pz
Vector 19 Occ=0.000000D+00 E= 1.879869D-01
MO Center= 2.9D-02, 1.5D-11, 1.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651257 1 I d -2 35 0.651348 1 I d 1
22 -0.165356 1 I d -2 25 -0.165379 1 I d 1
20 -0.102823 1 I py 21 0.102838 1 I pz
59 0.077528 2 H py 60 -0.077539 2 H pz
17 0.052819 1 I py 18 -0.052827 1 I pz
Vector 20 Occ=0.000000D+00 E= 1.879869D-01
MO Center= 2.9D-02, -3.0D-09, -3.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651348 1 I d -2 35 -0.651257 1 I d 1
22 -0.165379 1 I d -2 25 0.165356 1 I d 1
20 -0.102838 1 I py 21 -0.102823 1 I pz
59 0.077539 2 H py 60 0.077528 2 H pz
17 0.052827 1 I py 18 0.052819 1 I pz
Vector 21 Occ=0.000000D+00 E= 2.153035D-01
MO Center= -1.2D-02, -2.3D-10, -2.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.985065 1 I d -1 23 -0.236681 1 I d -1
28 0.040983 1 I d -1
Vector 22 Occ=0.000000D+00 E= 2.153039D-01
MO Center= -1.2D-02, -1.7D-10, -1.7D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.853089 1 I d 0 36 0.492531 1 I d 2
24 -0.204974 1 I d 0 26 -0.118342 1 I d 2
29 0.035497 1 I d 0
Vector 23 Occ=0.000000D+00 E= 2.818746D-01
MO Center= 1.2D+00, 7.6D-10, 7.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.219617 2 H s 54 -1.500006 2 H s
19 -0.923842 1 I px 36 -0.901780 1 I d 2
5 -0.556703 1 I s 34 0.520643 1 I d 0
6 -0.446172 1 I s 16 -0.325359 1 I px
52 -0.314367 2 H s 4 0.226813 1 I s
Vector 24 Occ=0.000000D+00 E= 3.876036D-01
MO Center= 8.1D-01, -1.9D-10, -1.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.375727 2 H s 6 -1.904000 1 I s
5 1.581132 1 I s 52 -1.269515 2 H s
19 -0.855294 1 I px 4 -0.492280 1 I s
54 -0.386433 2 H s 36 0.380939 1 I d 2
16 0.315786 1 I px 2 0.220016 1 I s
Vector 25 Occ=0.000000D+00 E= 4.655353D-01
MO Center= 2.5D-01, 6.1D-10, 6.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.522068 1 I s 5 -2.811596 1 I s
52 -1.167850 2 H s 19 1.121494 1 I px
36 1.015213 1 I d 2 53 -1.019492 2 H s
4 0.772230 1 I s 34 -0.586134 1 I d 0
16 0.539401 1 I px 54 -0.360150 2 H s
Vector 26 Occ=0.000000D+00 E= 6.287873D-01
MO Center= 7.7D-01, 1.5D-10, 1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.656227 2 H py 60 0.654230 2 H pz
32 -0.394575 1 I d -2 35 0.393375 1 I d 1
44 0.272575 1 I f -3 49 0.221877 1 I f 2
47 -0.171869 1 I f 0 20 -0.100417 1 I py
21 -0.100112 1 I pz 17 -0.097288 1 I py
Vector 27 Occ=0.000000D+00 E= 6.287873D-01
MO Center= 7.7D-01, -6.5D-12, -5.8D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654230 2 H py 60 -0.656227 2 H pz
32 -0.393375 1 I d -2 35 -0.394575 1 I d 1
44 0.271746 1 I f -3 49 -0.222554 1 I f 2
47 0.172394 1 I f 0 20 -0.100112 1 I py
21 0.100417 1 I pz 17 -0.096992 1 I py
Vector 28 Occ=0.000000D+00 E= 8.486765D-01
MO Center= -2.0D-02, 2.2D-11, 2.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.719970 1 I f 1 50 0.557687 1 I f 3
41 0.185086 1 I f 1 43 0.143367 1 I f 3
Vector 29 Occ=0.000000D+00 E= 8.486776D-01
MO Center= -2.0D-02, -1.4D-11, -1.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.910699 1 I f -2 38 0.234117 1 I f -2
Vector 30 Occ=0.000000D+00 E= 8.613037D-01
MO Center= -1.7D-02, 9.9D-12, 1.0D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623233 1 I f -1 47 0.508925 1 I f 0
49 0.394201 1 I f 2 39 0.160832 1 I f -1
44 0.160927 1 I f -3 40 0.131333 1 I f 0
42 0.101728 1 I f 2 37 0.041528 1 I f -3
Vector 31 Occ=0.000000D+00 E= 8.613037D-01
MO Center= -1.7D-02, -1.8D-11, -1.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623294 1 I f -1 47 -0.508875 1 I f 0
49 -0.394162 1 I f 2 39 0.160847 1 I f -1
44 0.160943 1 I f -3 40 -0.131320 1 I f 0
42 -0.101718 1 I f 2 37 0.041533 1 I f -3
Vector 32 Occ=0.000000D+00 E= 8.733176D-01
MO Center= 9.5D-01, 3.4D-10, 3.4D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.014722 1 I px 53 -2.008573 2 H s
58 1.247372 2 H px 6 1.057287 1 I s
13 -0.830051 1 I px 54 0.623383 2 H s
36 0.538872 1 I d 2 34 -0.311118 1 I d 0
50 0.303246 1 I f 3 5 0.272973 1 I s
Vector 33 Occ=0.000000D+00 E= 1.037342D+00
MO Center= 5.2D-01, 5.3D-12, 6.5D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.637170 2 H pz 59 -0.620083 2 H py
44 0.567525 1 I f -3 15 -0.515551 1 I pz
14 0.501725 1 I py 49 -0.476161 1 I f 2
18 0.461318 1 I pz 17 -0.448947 1 I py
47 0.368817 1 I f 0 21 -0.310017 1 I pz
Vector 34 Occ=0.000000D+00 E= 1.037342D+00
MO Center= 5.2D-01, 4.4D-11, 4.3D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.637170 2 H py 60 -0.620083 2 H pz
44 0.583163 1 I f -3 14 0.515551 1 I py
15 0.501725 1 I pz 17 -0.461318 1 I py
49 0.463392 1 I f 2 18 -0.448947 1 I pz
47 -0.358926 1 I f 0 20 0.310017 1 I py
Vector 35 Occ=0.000000D+00 E= 1.135153D+00
MO Center= 8.1D-02, -5.4D-11, -5.5D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.852517 1 I py 18 1.853051 1 I pz
14 1.688536 1 I py 15 -1.689024 1 I pz
20 0.654049 1 I py 21 -0.654238 1 I pz
11 -0.605400 1 I py 12 0.605574 1 I pz
59 0.282715 2 H py 60 -0.282796 2 H pz
Vector 36 Occ=0.000000D+00 E= 1.135153D+00
MO Center= 8.1D-02, -1.8D-09, -1.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.853051 1 I py 18 -1.852517 1 I pz
14 1.689024 1 I py 15 1.688536 1 I pz
20 0.654238 1 I py 21 0.654049 1 I pz
11 -0.605574 1 I py 12 -0.605400 1 I pz
59 0.282796 2 H py 60 0.282715 2 H pz
Vector 37 Occ=0.000000D+00 E= 1.155728D+00
MO Center= -6.5D-02, 6.9D-10, 6.9D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.393921 1 I px 16 -2.304116 1 I px
19 1.233270 1 I px 53 -1.040910 2 H s
10 -0.866832 1 I px 6 0.747761 1 I s
58 0.518362 2 H px 52 0.468804 2 H s
5 -0.186315 1 I s 36 0.153030 1 I d 2
Vector 38 Occ=0.000000D+00 E= 1.185770D+00
MO Center= -1.5D-01, -6.9D-10, -6.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.685968 1 I s 16 2.403378 1 I px
52 -1.932579 2 H s 53 -1.907447 2 H s
36 1.694971 1 I d 2 58 1.410073 2 H px
34 -0.978592 1 I d 0 50 -0.798219 1 I f 3
5 -0.747708 1 I s 13 -0.647792 1 I px
Vector 39 Occ=0.000000D+00 E= 1.329778D+00
MO Center= -8.2D-02, 1.3D-10, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039213 1 I d -2 30 -1.039184 1 I d 1
32 -0.608865 1 I d -2 35 0.608848 1 I d 1
22 -0.521939 1 I d -2 25 0.521925 1 I d 1
59 0.080582 2 H py 60 0.080579 2 H pz
44 -0.051401 1 I f -3 49 -0.041969 1 I f 2
Vector 40 Occ=0.000000D+00 E= 1.329778D+00
MO Center= -8.2D-02, 1.3D-11, 1.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039184 1 I d -2 30 1.039213 1 I d 1
32 -0.608848 1 I d -2 35 -0.608865 1 I d 1
22 -0.521925 1 I d -2 25 -0.521939 1 I d 1
59 0.080579 2 H py 60 -0.080582 2 H pz
44 -0.051399 1 I f -3 49 0.041970 1 I f 2
Vector 41 Occ=0.000000D+00 E= 1.343048D+00
MO Center= -1.8D-02, 1.2D-10, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.467760 1 I d -1 33 -0.801175 1 I d -1
23 -0.740439 1 I d -1
Vector 42 Occ=0.000000D+00 E= 1.343067D+00
MO Center= -1.8D-02, -4.8D-11, -4.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.271117 1 I d 0 31 0.733880 1 I d 2
34 -0.693841 1 I d 0 24 -0.641238 1 I d 0
36 -0.400589 1 I d 2 26 -0.370219 1 I d 2
Vector 43 Occ=0.000000D+00 E= 1.633837D+00
MO Center= 8.7D-01, 8.8D-10, 8.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.021221 1 I px 6 1.773839 1 I s
58 1.723995 2 H px 53 -1.275627 2 H s
31 1.215902 1 I d 2 52 -1.017214 2 H s
29 -0.702002 1 I d 0 26 -0.535007 1 I d 2
50 -0.449740 1 I f 3 48 0.348367 1 I f 1
Vector 44 Occ=0.000000D+00 E= 2.578064D+00
MO Center= 1.4D+00, -1.8D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.576467 2 H s 51 -1.673145 2 H s
16 -1.571863 1 I px 6 -1.371009 1 I s
58 -1.183139 2 H px 53 -0.705241 2 H s
36 -0.641628 1 I d 2 31 -0.490877 1 I d 2
34 0.370444 1 I d 0 54 0.348787 2 H s
Vector 45 Occ=0.000000D+00 E= 3.023959D+00
MO Center= -1.7D-02, 4.9D-11, 4.9D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.800281 1 I f 1 43 0.619895 1 I f 3
48 -0.395365 1 I f 1 50 -0.306248 1 I f 3
Vector 46 Occ=0.000000D+00 E= 3.023960D+00
MO Center= -1.7D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.012284 1 I f -2 45 -0.500101 1 I f -2
Vector 47 Occ=0.000000D+00 E= 3.033363D+00
MO Center= -1.7D-02, 4.4D-11, 4.4D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692930 1 I f -1 40 0.565788 1 I f 0
42 0.438257 1 I f 2 46 -0.342883 1 I f -1
47 -0.279969 1 I f 0 49 -0.216864 1 I f 2
37 0.178914 1 I f -3 44 -0.088532 1 I f -3
Vector 48 Occ=0.000000D+00 E= 3.033363D+00
MO Center= -1.7D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692946 1 I f -1 40 -0.565775 1 I f 0
42 -0.438247 1 I f 2 46 -0.342891 1 I f -1
47 0.279963 1 I f 0 49 0.216859 1 I f 2
37 0.178918 1 I f -3 44 -0.088534 1 I f -3
Vector 49 Occ=0.000000D+00 E= 3.090411D+00
MO Center= -3.6D-03, -4.5D-10, -4.5D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690435 1 I f -3 42 0.563880 1 I f 2
40 -0.436779 1 I f 0 44 -0.405523 1 I f -3
49 -0.331192 1 I f 2 47 0.256540 1 I f 0
59 0.196705 2 H py 60 0.196754 2 H pz
39 -0.178269 1 I f -1 46 0.104706 1 I f -1
Vector 50 Occ=0.000000D+00 E= 3.090411D+00
MO Center= -3.6D-03, -3.4D-11, -3.4D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690609 1 I f -3 42 -0.563737 1 I f 2
40 0.436669 1 I f 0 44 -0.405625 1 I f -3
49 0.331108 1 I f 2 47 -0.256475 1 I f 0
59 0.196754 2 H py 60 -0.196705 2 H pz
39 -0.178314 1 I f -1 46 0.104732 1 I f -1
Vector 51 Occ=0.000000D+00 E= 3.234606D+00
MO Center= 5.4D-02, -3.3D-11, -3.3D-11, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.662625 1 I s 52 -1.573532 2 H s
16 1.497426 1 I px 58 1.085934 2 H px
43 0.771236 1 I f 3 53 -0.763351 2 H s
36 0.752755 1 I d 2 50 -0.706619 1 I f 3
41 -0.597397 1 I f 1 48 0.547345 1 I f 1
Vector 52 Occ=0.000000D+00 E= 3.739358D+00
MO Center= 1.6D+00, 1.2D-11, 1.2D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.885090 2 H py 57 -0.888096 2 H pz
59 -0.594781 2 H py 60 0.596801 2 H pz
32 0.160231 1 I d -2 35 0.160775 1 I d 1
20 0.063521 1 I py 21 -0.063737 1 I pz
17 0.053968 1 I py 18 -0.054151 1 I pz
Vector 53 Occ=0.000000D+00 E= 3.739358D+00
MO Center= 1.6D+00, 1.3D-11, 1.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.888096 2 H py 57 0.885090 2 H pz
59 -0.596801 2 H py 60 -0.594781 2 H pz
32 0.160775 1 I d -2 35 -0.160231 1 I d 1
20 0.063737 1 I py 21 0.063521 1 I pz
17 0.054151 1 I py 18 0.053968 1 I pz
Vector 54 Occ=0.000000D+00 E= 3.894539D+00
MO Center= 1.0D+00, 3.2D-10, 3.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.561990 1 I s 3 3.285193 1 I s
5 1.750015 1 I s 2 -1.415663 1 I s
58 1.233238 2 H px 55 -1.057754 2 H px
16 0.883990 1 I px 53 -0.728125 2 H s
1 0.676296 1 I s 52 -0.590727 2 H s
Vector 55 Occ=0.000000D+00 E= 4.257451D+00
MO Center= 5.1D-01, -2.0D-10, -2.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -4.803097 1 I s 3 4.438575 1 I s
5 2.466662 1 I s 2 -1.888914 1 I s
6 -1.293193 1 I s 1 0.899373 1 I s
55 0.783105 2 H px 53 0.676406 2 H s
52 -0.509712 2 H s 19 -0.385190 1 I px
Vector 56 Occ=0.000000D+00 E= 3.446001D+01
MO Center= -1.7D-02, 7.4D-13, 6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896059 1 I py 9 -0.896044 1 I pz
11 0.574414 1 I py 12 -0.574405 1 I pz
14 -0.432048 1 I py 15 0.432041 1 I pz
17 0.296611 1 I py 18 -0.296606 1 I pz
20 -0.099120 1 I py 21 0.099118 1 I pz
Vector 57 Occ=0.000000D+00 E= 3.446001D+01
MO Center= -1.7D-02, -6.2D-10, -6.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896044 1 I py 9 0.896059 1 I pz
11 0.574405 1 I py 12 0.574414 1 I pz
14 -0.432041 1 I py 15 -0.432048 1 I pz
17 0.296606 1 I py 18 0.296611 1 I pz
20 -0.099118 1 I py 21 -0.099120 1 I pz
Vector 58 Occ=0.000000D+00 E= 3.449286D+01
MO Center= -1.9D-02, -4.8D-11, -4.8D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.268442 1 I px 10 0.817649 1 I px
13 -0.626078 1 I px 16 0.426431 1 I px
19 -0.150713 1 I px 54 0.030253 2 H s
6 -0.028902 1 I s
Vector 59 Occ=0.000000D+00 E= 4.260356D+01
MO Center= -1.3D-02, 6.5D-10, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 7.014237 1 I s 1 -4.776102 1 I s
3 -4.156987 1 I s 4 2.763943 1 I s
5 -0.945274 1 I s 6 0.365783 1 I s
16 -0.142387 1 I px 52 0.113303 2 H s
19 0.092821 1 I px 58 -0.076114 2 H px
Vector 60 Occ=0.000000D+00 E= 1.177593D+02
MO Center= -1.6D-02, -3.8D-13, -3.8D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 3.914943 1 I s 2 -3.773457 1 I s
3 1.469874 1 I s 4 -0.889543 1 I s
5 0.290255 1 I s 6 -0.112230 1 I s
16 0.042816 1 I px 52 -0.033786 2 H s
19 -0.028309 1 I px
center of mass
--------------
x = -0.00762174 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.326134010921 0.000000000000
0.000000000000 0.000000000000 9.326134010921
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.178970 -1.025629 -1.025629 2.230227
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.953451 -13.556616 -13.556616 9.159781
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -21.407796 -10.703898 -10.703898 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.407796 -10.703898 -10.703898 0.000000
Line search:
step= 1.00 grad=-6.6D-07 hess= 3.6D-07 energy= -298.405649 mode=accept
new step= 1.00 predicted energy= -298.405649
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 I 53.0000 -0.01676722 0.00000000 0.00000000
2 H 1.0000 1.59936604 0.00000000 0.00000000
Atomic Mass
-----------
I 126.900400
H 1.007825
Effective nuclear repulsion energy (a.u.) 17.3540109345
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.3430345774 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
Time after variat. SCF: 23.6
Time prior to 1st pass: 23.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241942
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -298.4056494555 -3.07D+02 8.85D-06 2.01D-07 24.5
d= 0,ls=0.0,diis 2 -298.4056494394 1.61D-08 5.09D-06 4.03D-07 25.4
Total DFT energy = -298.405649439386
One electron energy = -534.687802033201
Coulomb energy = 250.756451993003
Exchange-Corr. energy = -22.660153613593
Nuclear repulsion energy = 8.185854214405
Numeric. integr. density = 25.999996673074
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.857128D+00
MO Center= -1.6D-02, -1.9D-09, -1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.171991 1 I s 3 -0.863095 1 I s
1 -0.578515 1 I s 4 -0.534461 1 I s
5 -0.028968 1 I s
Vector 2 Occ=2.000000D+00 E=-4.881432D+00
MO Center= -1.7D-02, -3.5D-11, -3.5D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.070360 1 I px 7 0.179042 1 I px
13 0.030612 1 I px
Vector 3 Occ=2.000000D+00 E=-4.869851D+00
MO Center= -1.6D-02, 2.2D-09, 2.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757525 1 I py 12 0.757536 1 I pz
8 0.126634 1 I py 9 0.126636 1 I pz
Vector 4 Occ=2.000000D+00 E=-4.869851D+00
MO Center= -1.6D-02, -1.9D-11, -1.8D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757536 1 I py 12 -0.757525 1 I pz
8 0.126636 1 I py 9 -0.126634 1 I pz
Vector 5 Occ=2.000000D+00 E=-1.930125D+00
MO Center= -1.4D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.798258 1 I d 2 24 -0.460874 1 I d 0
31 0.115233 1 I d 2 29 -0.066530 1 I d 0
Vector 6 Occ=2.000000D+00 E=-1.925472D+00
MO Center= -1.6D-02, 2.2D-11, 2.2D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652831 1 I d -2 25 -0.652837 1 I d 1
27 0.093285 1 I d -2 30 -0.093286 1 I d 1
Vector 7 Occ=2.000000D+00 E=-1.925472D+00
MO Center= -1.6D-02, -1.6D-11, -1.6D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652837 1 I d -2 25 0.652831 1 I d 1
27 0.093286 1 I d -2 30 0.093285 1 I d 1
Vector 8 Occ=2.000000D+00 E=-1.915611D+00
MO Center= -1.6D-02, 8.1D-12, 8.1D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.800238 1 I d 0 26 0.462017 1 I d 2
29 0.113112 1 I d 0 31 0.065306 1 I d 2
Vector 9 Occ=2.000000D+00 E=-1.915611D+00
MO Center= -1.6D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.924034 1 I d -1 28 0.130612 1 I d -1
Vector 10 Occ=2.000000D+00 E=-7.181330D-01
MO Center= 2.2D-01, 1.5D-10, 1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.804187 1 I s 3 -0.568883 1 I s
2 0.537152 1 I s 4 -0.399041 1 I s
6 0.399183 1 I s 1 -0.255245 1 I s
52 0.103253 2 H s 51 0.076155 2 H s
10 -0.052027 1 I px 13 0.041592 1 I px
Vector 11 Occ=2.000000D+00 E=-4.133262D-01
MO Center= 4.4D-01, -6.6D-10, -6.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.363579 1 I px 16 -0.352801 1 I px
13 -0.296261 1 I px 52 -0.283389 2 H s
6 0.240210 1 I s 5 0.235791 1 I s
3 -0.179720 1 I s 51 -0.166642 2 H s
2 0.163015 1 I s 53 -0.148199 2 H s
Vector 12 Occ=2.000000D+00 E=-2.825896D-01
MO Center= 1.4D-02, -1.6D-11, -1.6D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378919 1 I py 18 0.378931 1 I pz
11 -0.327613 1 I py 12 -0.327623 1 I pz
14 0.268589 1 I py 15 0.268598 1 I pz
20 0.200470 1 I py 21 0.200476 1 I pz
8 -0.041663 1 I py 9 -0.041665 1 I pz
Vector 13 Occ=2.000000D+00 E=-2.825896D-01
MO Center= 1.4D-02, -2.3D-11, -2.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378931 1 I py 18 -0.378919 1 I pz
11 -0.327623 1 I py 12 0.327613 1 I pz
14 0.268598 1 I py 15 -0.268589 1 I pz
20 0.200476 1 I py 21 -0.200470 1 I pz
8 -0.041665 1 I py 9 0.041663 1 I pz
Vector 14 Occ=0.000000D+00 E=-4.507763D-02
MO Center= 6.3D-01, 7.0D-10, 7.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.779310 2 H s 19 -0.665769 1 I px
6 -0.655690 1 I s 54 0.429717 2 H s
16 -0.356233 1 I px 52 0.285211 2 H s
10 0.262424 1 I px 13 -0.224652 1 I px
5 -0.211412 1 I s 3 0.201634 1 I s
Vector 15 Occ=0.000000D+00 E= 1.997997D-02
MO Center= 1.6D+00, -8.8D-11, -8.8D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.494143 2 H s 53 -1.091766 2 H s
19 0.363319 1 I px 16 0.207403 1 I px
52 -0.172246 2 H s 5 -0.151343 1 I s
51 -0.107856 2 H s 26 0.087980 1 I d 2
36 -0.081046 1 I d 2 10 -0.067136 1 I px
Vector 16 Occ=0.000000D+00 E= 1.541751D-01
MO Center= -9.4D-01, 8.7D-10, 8.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.744013 1 I px 16 -1.335292 1 I px
54 -0.364217 2 H s 5 0.353686 1 I s
10 0.267510 1 I px 53 -0.151127 2 H s
4 -0.118970 1 I s 2 0.090589 1 I s
3 -0.088585 1 I s 52 0.062088 2 H s
Vector 17 Occ=0.000000D+00 E= 1.644969D-01
MO Center= 3.9D-02, 1.9D-10, 1.9D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.093188 1 I py 21 -1.095507 1 I pz
17 -0.908167 1 I py 18 0.910094 1 I pz
11 0.191112 1 I py 12 -0.191517 1 I pz
32 0.052338 1 I d -2 35 0.052450 1 I d 1
14 -0.046117 1 I py 15 0.046215 1 I pz
Vector 18 Occ=0.000000D+00 E= 1.644969D-01
MO Center= 3.9D-02, 1.5D-09, 1.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.095507 1 I py 21 1.093188 1 I pz
17 -0.910094 1 I py 18 -0.908167 1 I pz
11 0.191517 1 I py 12 0.191112 1 I pz
32 0.052450 1 I d -2 35 -0.052338 1 I d 1
14 -0.046215 1 I py 15 -0.046117 1 I pz
Vector 19 Occ=0.000000D+00 E= 1.879915D-01
MO Center= 2.9D-02, 1.5D-11, 1.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651273 1 I d -2 35 0.651374 1 I d 1
22 -0.165356 1 I d -2 25 -0.165381 1 I d 1
20 -0.102750 1 I py 21 0.102766 1 I pz
59 0.077498 2 H py 60 -0.077510 2 H pz
17 0.052781 1 I py 18 -0.052789 1 I pz
Vector 20 Occ=0.000000D+00 E= 1.879915D-01
MO Center= 2.9D-02, -3.0D-09, -3.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651374 1 I d -2 35 -0.651273 1 I d 1
22 -0.165381 1 I d -2 25 0.165356 1 I d 1
20 -0.102766 1 I py 21 -0.102750 1 I pz
59 0.077510 2 H py 60 0.077498 2 H pz
17 0.052789 1 I py 18 0.052781 1 I pz
Vector 21 Occ=0.000000D+00 E= 2.153010D-01
MO Center= -1.2D-02, -2.3D-10, -2.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.985064 1 I d -1 23 -0.236681 1 I d -1
28 0.040985 1 I d -1
Vector 22 Occ=0.000000D+00 E= 2.153014D-01
MO Center= -1.2D-02, -1.7D-10, -1.7D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.853088 1 I d 0 36 0.492531 1 I d 2
24 -0.204974 1 I d 0 26 -0.118342 1 I d 2
29 0.035498 1 I d 0
Vector 23 Occ=0.000000D+00 E= 2.818838D-01
MO Center= 1.2D+00, 7.6D-10, 7.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.219459 2 H s 54 -1.499984 2 H s
19 -0.923661 1 I px 36 -0.901856 1 I d 2
5 -0.556749 1 I s 34 0.520687 1 I d 0
6 -0.446139 1 I s 16 -0.325578 1 I px
52 -0.314196 2 H s 4 0.226832 1 I s
Vector 24 Occ=0.000000D+00 E= 3.876213D-01
MO Center= 8.1D-01, -1.9D-10, -1.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.375998 2 H s 6 -1.904103 1 I s
5 1.581156 1 I s 52 -1.269546 2 H s
19 -0.855400 1 I px 4 -0.492279 1 I s
54 -0.386529 2 H s 36 0.380827 1 I d 2
16 0.315807 1 I px 2 0.220018 1 I s
Vector 25 Occ=0.000000D+00 E= 4.655387D-01
MO Center= 2.5D-01, 6.1D-10, 6.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.522017 1 I s 5 -2.811566 1 I s
52 -1.167876 2 H s 19 1.121500 1 I px
36 1.015177 1 I d 2 53 -1.019370 2 H s
4 0.772220 1 I s 34 -0.586113 1 I d 0
16 0.539318 1 I px 54 -0.360202 2 H s
Vector 26 Occ=0.000000D+00 E= 6.288105D-01
MO Center= 7.7D-01, 1.5D-10, 1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.656198 2 H py 60 0.654208 2 H pz
32 -0.394522 1 I d -2 35 0.393326 1 I d 1
44 0.272603 1 I f -3 49 0.221901 1 I f 2
47 -0.171888 1 I f 0 20 -0.100413 1 I py
21 -0.100108 1 I pz 17 -0.097281 1 I py
Vector 27 Occ=0.000000D+00 E= 6.288105D-01
MO Center= 7.7D-01, -6.5D-12, -5.8D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654208 2 H py 60 -0.656198 2 H pz
32 -0.393326 1 I d -2 35 -0.394522 1 I d 1
44 0.271776 1 I f -3 49 -0.222576 1 I f 2
47 0.172411 1 I f 0 20 -0.100108 1 I py
21 0.100413 1 I pz 17 -0.096986 1 I py
Vector 28 Occ=0.000000D+00 E= 8.486744D-01
MO Center= -2.0D-02, 2.2D-11, 2.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.719970 1 I f 1 50 0.557687 1 I f 3
41 0.185086 1 I f 1 43 0.143367 1 I f 3
Vector 29 Occ=0.000000D+00 E= 8.486755D-01
MO Center= -2.0D-02, -1.4D-11, -1.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.910699 1 I f -2 38 0.234118 1 I f -2
Vector 30 Occ=0.000000D+00 E= 8.612993D-01
MO Center= -1.7D-02, 9.9D-12, 9.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623139 1 I f -1 47 0.509001 1 I f 0
49 0.394260 1 I f 2 39 0.160807 1 I f -1
44 0.160902 1 I f -3 40 0.131353 1 I f 0
42 0.101743 1 I f 2 37 0.041522 1 I f -3
Vector 31 Occ=0.000000D+00 E= 8.612993D-01
MO Center= -1.7D-02, -1.8D-11, -1.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623388 1 I f -1 47 -0.508798 1 I f 0
49 -0.394103 1 I f 2 39 0.160872 1 I f -1
44 0.160967 1 I f -3 40 -0.131300 1 I f 0
42 -0.101702 1 I f 2 37 0.041539 1 I f -3
Vector 32 Occ=0.000000D+00 E= 8.733422D-01
MO Center= 9.5D-01, 3.4D-10, 3.4D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.014714 1 I px 53 -2.008450 2 H s
58 1.247304 2 H px 6 1.057187 1 I s
13 -0.830141 1 I px 54 0.623349 2 H s
36 0.538779 1 I d 2 34 -0.311064 1 I d 0
50 0.303270 1 I f 3 5 0.272961 1 I s
Vector 33 Occ=0.000000D+00 E= 1.037354D+00
MO Center= 5.2D-01, 5.3D-12, 6.5D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.637160 2 H pz 59 -0.620132 2 H py
44 0.567533 1 I f -3 15 -0.515618 1 I pz
14 0.501838 1 I py 49 -0.476124 1 I f 2
18 0.461388 1 I pz 17 -0.449057 1 I py
47 0.368788 1 I f 0 21 -0.310040 1 I pz
Vector 34 Occ=0.000000D+00 E= 1.037354D+00
MO Center= 5.2D-01, 4.4D-11, 4.3D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.637160 2 H py 60 -0.620132 2 H pz
44 0.583117 1 I f -3 14 0.515618 1 I py
15 0.501838 1 I pz 17 -0.461388 1 I py
49 0.463399 1 I f 2 18 -0.449057 1 I pz
47 -0.358932 1 I f 0 20 0.310040 1 I py
Vector 35 Occ=0.000000D+00 E= 1.135152D+00
MO Center= 8.1D-02, -5.4D-11, -5.5D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.852541 1 I py 18 1.852983 1 I pz
14 1.688551 1 I py 15 -1.688953 1 I pz
20 0.654050 1 I py 21 -0.654206 1 I pz
11 -0.605403 1 I py 12 0.605547 1 I pz
59 0.282761 2 H py 60 -0.282828 2 H pz
Vector 36 Occ=0.000000D+00 E= 1.135152D+00
MO Center= 8.1D-02, -1.8D-09, -1.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.852983 1 I py 18 -1.852541 1 I pz
14 1.688953 1 I py 15 1.688551 1 I pz
20 0.654206 1 I py 21 0.654050 1 I pz
11 -0.605547 1 I py 12 -0.605403 1 I pz
59 0.282828 2 H py 60 0.282761 2 H pz
Vector 37 Occ=0.000000D+00 E= 1.155728D+00
MO Center= -6.5D-02, 6.8D-10, 6.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.393830 1 I px 16 -2.303882 1 I px
19 1.233297 1 I px 53 -1.041103 2 H s
10 -0.866809 1 I px 6 0.747903 1 I s
58 0.518482 2 H px 52 0.468671 2 H s
5 -0.186277 1 I s 36 0.153199 1 I d 2
Vector 38 Occ=0.000000D+00 E= 1.185757D+00
MO Center= -1.5D-01, -6.9D-10, -6.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.685927 1 I s 16 2.403663 1 I px
52 -1.932642 2 H s 53 -1.907381 2 H s
36 1.694984 1 I d 2 58 1.410033 2 H px
34 -0.978600 1 I d 0 50 -0.798206 1 I f 3
5 -0.747703 1 I s 13 -0.648085 1 I px
Vector 39 Occ=0.000000D+00 E= 1.329774D+00
MO Center= -8.2D-02, 1.3D-10, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039223 1 I d -2 30 -1.039178 1 I d 1
32 -0.608862 1 I d -2 35 0.608836 1 I d 1
22 -0.521945 1 I d -2 25 0.521923 1 I d 1
59 0.080564 2 H py 60 0.080561 2 H pz
44 -0.051375 1 I f -3 49 -0.041948 1 I f 2
Vector 40 Occ=0.000000D+00 E= 1.329774D+00
MO Center= -8.2D-02, 1.3D-11, 1.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039178 1 I d -2 30 1.039223 1 I d 1
32 -0.608836 1 I d -2 35 -0.608862 1 I d 1
22 -0.521923 1 I d -2 25 -0.521945 1 I d 1
59 0.080561 2 H py 60 -0.080564 2 H pz
44 -0.051373 1 I f -3 49 0.041949 1 I f 2
Vector 41 Occ=0.000000D+00 E= 1.343044D+00
MO Center= -1.8D-02, 1.2D-10, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.467760 1 I d -1 33 -0.801176 1 I d -1
23 -0.740439 1 I d -1
Vector 42 Occ=0.000000D+00 E= 1.343063D+00
MO Center= -1.8D-02, -4.8D-11, -4.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.271117 1 I d 0 31 0.733880 1 I d 2
34 -0.693841 1 I d 0 24 -0.641238 1 I d 0
36 -0.400590 1 I d 2 26 -0.370219 1 I d 2
Vector 43 Occ=0.000000D+00 E= 1.633863D+00
MO Center= 8.7D-01, 8.8D-10, 8.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.021194 1 I px 6 1.773938 1 I s
58 1.724063 2 H px 53 -1.275682 2 H s
31 1.215888 1 I d 2 52 -1.017293 2 H s
29 -0.701993 1 I d 0 26 -0.534994 1 I d 2
50 -0.449756 1 I f 3 48 0.348379 1 I f 1
Vector 44 Occ=0.000000D+00 E= 2.578124D+00
MO Center= 1.4D+00, -1.8D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.576422 2 H s 51 -1.673149 2 H s
16 -1.571807 1 I px 6 -1.370972 1 I s
58 -1.183107 2 H px 53 -0.705251 2 H s
36 -0.641610 1 I d 2 31 -0.490862 1 I d 2
34 0.370434 1 I d 0 54 0.348786 2 H s
Vector 45 Occ=0.000000D+00 E= 3.023956D+00
MO Center= -1.7D-02, 4.9D-11, 4.9D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.800281 1 I f 1 43 0.619895 1 I f 3
48 -0.395365 1 I f 1 50 -0.306248 1 I f 3
Vector 46 Occ=0.000000D+00 E= 3.023956D+00
MO Center= -1.7D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.012284 1 I f -2 45 -0.500102 1 I f -2
Vector 47 Occ=0.000000D+00 E= 3.033358D+00
MO Center= -1.7D-02, 4.4D-11, 4.4D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692929 1 I f -1 40 0.565788 1 I f 0
42 0.438257 1 I f 2 46 -0.342883 1 I f -1
47 -0.279970 1 I f 0 49 -0.216864 1 I f 2
37 0.178914 1 I f -3 44 -0.088532 1 I f -3
Vector 48 Occ=0.000000D+00 E= 3.033358D+00
MO Center= -1.7D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692946 1 I f -1 40 -0.565775 1 I f 0
42 -0.438247 1 I f 2 46 -0.342892 1 I f -1
47 0.279963 1 I f 0 49 0.216859 1 I f 2
37 0.178918 1 I f -3 44 -0.088534 1 I f -3
Vector 49 Occ=0.000000D+00 E= 3.090408D+00
MO Center= -3.6D-03, -4.5D-10, -4.5D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690435 1 I f -3 42 0.563880 1 I f 2
40 -0.436779 1 I f 0 44 -0.405523 1 I f -3
49 -0.331192 1 I f 2 47 0.256540 1 I f 0
59 0.196704 2 H py 60 0.196754 2 H pz
39 -0.178269 1 I f -1 46 0.104706 1 I f -1
Vector 50 Occ=0.000000D+00 E= 3.090408D+00
MO Center= -3.6D-03, -3.4D-11, -3.4D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690609 1 I f -3 42 -0.563738 1 I f 2
40 0.436669 1 I f 0 44 -0.405625 1 I f -3
49 0.331109 1 I f 2 47 -0.256475 1 I f 0
59 0.196754 2 H py 60 -0.196704 2 H pz
39 -0.178314 1 I f -1 46 0.104732 1 I f -1
Vector 51 Occ=0.000000D+00 E= 3.234606D+00
MO Center= 5.4D-02, -3.3D-11, -3.3D-11, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.662619 1 I s 52 -1.573541 2 H s
16 1.497415 1 I px 58 1.085912 2 H px
43 0.771239 1 I f 3 53 -0.763326 2 H s
36 0.752749 1 I d 2 50 -0.706623 1 I f 3
41 -0.597399 1 I f 1 48 0.547348 1 I f 1
Vector 52 Occ=0.000000D+00 E= 3.739428D+00
MO Center= 1.6D+00, 1.2D-11, 1.2D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.885091 2 H py 57 -0.888094 2 H pz
59 -0.594778 2 H py 60 0.596796 2 H pz
32 0.160229 1 I d -2 35 0.160773 1 I d 1
20 0.063520 1 I py 21 -0.063736 1 I pz
17 0.053968 1 I py 18 -0.054151 1 I pz
Vector 53 Occ=0.000000D+00 E= 3.739428D+00
MO Center= 1.6D+00, 1.3D-11, 1.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.888094 2 H py 57 0.885091 2 H pz
59 -0.596796 2 H py 60 -0.594778 2 H pz
32 0.160773 1 I d -2 35 -0.160229 1 I d 1
20 0.063736 1 I py 21 0.063520 1 I pz
17 0.054151 1 I py 18 0.053968 1 I pz
Vector 54 Occ=0.000000D+00 E= 3.894581D+00
MO Center= 1.0D+00, 3.2D-10, 3.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.562408 1 I s 3 3.285577 1 I s
5 1.750224 1 I s 2 -1.415826 1 I s
58 1.233231 2 H px 55 -1.057690 2 H px
16 0.884052 1 I px 53 -0.728071 2 H s
1 0.676374 1 I s 52 -0.590810 2 H s
Vector 55 Occ=0.000000D+00 E= 4.257473D+00
MO Center= 5.1D-01, -2.0D-10, -2.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -4.802785 1 I s 3 4.438286 1 I s
5 2.466512 1 I s 2 -1.888789 1 I s
6 -1.293204 1 I s 1 0.899313 1 I s
55 0.783200 2 H px 53 0.676471 2 H s
52 -0.509658 2 H s 19 -0.385193 1 I px
Vector 56 Occ=0.000000D+00 E= 3.446000D+01
MO Center= -1.7D-02, 7.4D-13, 6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896058 1 I py 9 -0.896044 1 I pz
11 0.574414 1 I py 12 -0.574405 1 I pz
14 -0.432048 1 I py 15 0.432041 1 I pz
17 0.296611 1 I py 18 -0.296606 1 I pz
20 -0.099120 1 I py 21 0.099118 1 I pz
Vector 57 Occ=0.000000D+00 E= 3.446000D+01
MO Center= -1.7D-02, -6.2D-10, -6.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896044 1 I py 9 0.896058 1 I pz
11 0.574405 1 I py 12 0.574414 1 I pz
14 -0.432041 1 I py 15 -0.432048 1 I pz
17 0.296606 1 I py 18 0.296611 1 I pz
20 -0.099118 1 I py 21 -0.099120 1 I pz
Vector 58 Occ=0.000000D+00 E= 3.449286D+01
MO Center= -1.9D-02, -4.8D-11, -4.8D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.268442 1 I px 10 0.817649 1 I px
13 -0.626078 1 I px 16 0.426430 1 I px
19 -0.150713 1 I px 54 0.030253 2 H s
6 -0.028901 1 I s
Vector 59 Occ=0.000000D+00 E= 4.260356D+01
MO Center= -1.3D-02, 6.5D-10, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 7.014237 1 I s 1 -4.776102 1 I s
3 -4.156987 1 I s 4 2.763944 1 I s
5 -0.945274 1 I s 6 0.365783 1 I s
16 -0.142388 1 I px 52 0.113303 2 H s
19 0.092821 1 I px 58 -0.076114 2 H px
Vector 60 Occ=0.000000D+00 E= 1.177593D+02
MO Center= -1.6D-02, -3.8D-13, -3.8D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 3.914943 1 I s 2 -3.773457 1 I s
3 1.469874 1 I s 4 -0.889543 1 I s
5 0.290255 1 I s 6 -0.112230 1 I s
16 0.042816 1 I px 52 -0.033786 2 H s
19 -0.028309 1 I px
center of mass
--------------
x = -0.00762174 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.326134010921 0.000000000000
0.000000000000 0.000000000000 9.326134010921
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.179804 -1.025212 -1.025212 2.230227
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.952857 -13.556319 -13.556319 9.159781
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -21.407829 -10.703914 -10.703914 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.407829 -10.703914 -10.703914 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.000000 -0.000020 0.000000 0.000000
2 H 3.022364 0.000000 0.000000 0.000020 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.60 |
----------------------------------------
| WALL | 0.01 | 0.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -298.40564944 -2.8D-07 0.00002 0.00002 0.00054 0.00093 27.0
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 1.61613 0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -298.40564944 -2.8D-07 0.00002 0.00002 0.00054 0.00093 27.0
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 1.61613 0.00002
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 I 53.0000 -0.01676722 0.00000000 0.00000000
2 H 1.0000 1.59936604 0.00000000 0.00000000
Atomic Mass
-----------
I 126.900400
H 1.007825
Effective nuclear repulsion energy (a.u.) 17.3540109345
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.3430345774 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 1.61613 -0.02733
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 I | 3.05405 | 1.61613
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 26.3s wall: 26.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
Time after variat. SCF: 27.5
Time prior to 1st pass: 27.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241942
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -298.4056494737 -3.07D+02 2.88D-07 1.16D-10 28.4
d= 0,ls=0.0,diis 2 -298.4056494737 2.10D-12 1.25D-07 1.81D-10 29.3
Total DFT energy = -298.405649473702
One electron energy = -534.687197668064
Coulomb energy = 250.755827881063
Exchange-Corr. energy = -22.660133901106
Nuclear repulsion energy = 8.185854214405
Numeric. integr. density = 25.999996672973
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.857131D+00
MO Center= -1.6D-02, -1.9D-09, -1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.171991 1 I s 3 -0.863095 1 I s
1 -0.578515 1 I s 4 -0.534461 1 I s
5 -0.028968 1 I s
Vector 2 Occ=2.000000D+00 E=-4.881435D+00
MO Center= -1.7D-02, -3.5D-11, -3.5D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.070360 1 I px 7 0.179042 1 I px
13 0.030612 1 I px
Vector 3 Occ=2.000000D+00 E=-4.869854D+00
MO Center= -1.6D-02, 2.2D-09, 2.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757524 1 I py 12 0.757537 1 I pz
8 0.126634 1 I py 9 0.126636 1 I pz
Vector 4 Occ=2.000000D+00 E=-4.869854D+00
MO Center= -1.6D-02, -1.9D-11, -1.8D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757537 1 I py 12 -0.757524 1 I pz
8 0.126636 1 I py 9 -0.126634 1 I pz
Vector 5 Occ=2.000000D+00 E=-1.930128D+00
MO Center= -1.4D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.798258 1 I d 2 24 -0.460874 1 I d 0
31 0.115233 1 I d 2 29 -0.066530 1 I d 0
Vector 6 Occ=2.000000D+00 E=-1.925474D+00
MO Center= -1.6D-02, 2.2D-11, 2.2D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652832 1 I d -2 25 -0.652836 1 I d 1
27 0.093285 1 I d -2 30 -0.093286 1 I d 1
Vector 7 Occ=2.000000D+00 E=-1.925474D+00
MO Center= -1.6D-02, -1.6D-11, -1.6D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652836 1 I d -2 25 0.652832 1 I d 1
27 0.093286 1 I d -2 30 0.093285 1 I d 1
Vector 8 Occ=2.000000D+00 E=-1.915614D+00
MO Center= -1.6D-02, 8.1D-12, 8.1D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.800238 1 I d 0 26 0.462018 1 I d 2
29 0.113112 1 I d 0 31 0.065305 1 I d 2
Vector 9 Occ=2.000000D+00 E=-1.915613D+00
MO Center= -1.6D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.924035 1 I d -1 28 0.130612 1 I d -1
Vector 10 Occ=2.000000D+00 E=-7.181346D-01
MO Center= 2.2D-01, 1.5D-10, 1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.804187 1 I s 3 -0.568883 1 I s
2 0.537151 1 I s 4 -0.399040 1 I s
6 0.399182 1 I s 1 -0.255245 1 I s
52 0.103254 2 H s 51 0.076156 2 H s
10 -0.052028 1 I px 13 0.041593 1 I px
Vector 11 Occ=2.000000D+00 E=-4.133282D-01
MO Center= 4.4D-01, -6.6D-10, -6.6D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.363579 1 I px 16 -0.352799 1 I px
13 -0.296261 1 I px 52 -0.283390 2 H s
6 0.240211 1 I s 5 0.235795 1 I s
3 -0.179722 1 I s 51 -0.166642 2 H s
2 0.163017 1 I s 53 -0.148199 2 H s
Vector 12 Occ=2.000000D+00 E=-2.825904D-01
MO Center= 1.4D-02, -1.6D-11, -1.6D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378918 1 I py 18 0.378931 1 I pz
11 -0.327613 1 I py 12 -0.327624 1 I pz
14 0.268589 1 I py 15 0.268599 1 I pz
20 0.200469 1 I py 21 0.200476 1 I pz
8 -0.041663 1 I py 9 -0.041665 1 I pz
Vector 13 Occ=2.000000D+00 E=-2.825904D-01
MO Center= 1.4D-02, -2.3D-11, -2.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.378931 1 I py 18 -0.378918 1 I pz
11 -0.327624 1 I py 12 0.327613 1 I pz
14 0.268599 1 I py 15 -0.268589 1 I pz
20 0.200476 1 I py 21 -0.200469 1 I pz
8 -0.041665 1 I py 9 0.041663 1 I pz
Vector 14 Occ=0.000000D+00 E=-4.507897D-02
MO Center= 6.3D-01, 7.0D-10, 7.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.779313 2 H s 19 -0.665765 1 I px
6 -0.655689 1 I s 54 0.429709 2 H s
16 -0.356239 1 I px 52 0.285214 2 H s
10 0.262426 1 I px 13 -0.224654 1 I px
5 -0.211410 1 I s 3 0.201633 1 I s
Vector 15 Occ=0.000000D+00 E= 1.997929D-02
MO Center= 1.6D+00, -8.8D-11, -8.8D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.494142 2 H s 53 -1.091756 2 H s
19 0.363315 1 I px 16 0.207402 1 I px
52 -0.172247 2 H s 5 -0.151343 1 I s
51 -0.107856 2 H s 26 0.087980 1 I d 2
36 -0.081045 1 I d 2 10 -0.067136 1 I px
Vector 16 Occ=0.000000D+00 E= 1.541747D-01
MO Center= -9.4D-01, 8.7D-10, 8.8D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.744012 1 I px 16 -1.335290 1 I px
54 -0.364222 2 H s 5 0.353686 1 I s
10 0.267509 1 I px 53 -0.151123 2 H s
4 -0.118970 1 I s 2 0.090589 1 I s
3 -0.088586 1 I s 52 0.062086 2 H s
Vector 17 Occ=0.000000D+00 E= 1.644966D-01
MO Center= 3.9D-02, 1.9D-10, 2.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.092253 1 I py 21 -1.096437 1 I pz
17 -0.907391 1 I py 18 0.910866 1 I pz
11 0.190949 1 I py 12 -0.191680 1 I pz
32 0.052298 1 I d -2 35 0.052499 1 I d 1
14 -0.046078 1 I py 15 0.046254 1 I pz
Vector 18 Occ=0.000000D+00 E= 1.644966D-01
MO Center= 3.9D-02, 1.5D-09, 1.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.096437 1 I py 21 1.092253 1 I pz
17 -0.910866 1 I py 18 -0.907391 1 I pz
11 0.191680 1 I py 12 0.190949 1 I pz
32 0.052499 1 I d -2 35 -0.052298 1 I d 1
14 -0.046254 1 I py 15 -0.046078 1 I pz
Vector 19 Occ=0.000000D+00 E= 1.879906D-01
MO Center= 2.9D-02, 1.5D-11, 1.4D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651282 1 I d -2 35 0.651363 1 I d 1
22 -0.165358 1 I d -2 25 -0.165379 1 I d 1
20 -0.102760 1 I py 21 0.102773 1 I pz
59 0.077501 2 H py 60 -0.077510 2 H pz
17 0.052788 1 I py 18 -0.052795 1 I pz
Vector 20 Occ=0.000000D+00 E= 1.879906D-01
MO Center= 2.9D-02, -3.0D-09, -3.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.651363 1 I d -2 35 -0.651282 1 I d 1
22 -0.165379 1 I d -2 25 0.165358 1 I d 1
20 -0.102773 1 I py 21 -0.102760 1 I pz
59 0.077510 2 H py 60 0.077501 2 H pz
17 0.052795 1 I py 18 0.052788 1 I pz
Vector 21 Occ=0.000000D+00 E= 2.153006D-01
MO Center= -1.2D-02, -2.3D-10, -2.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.985064 1 I d -1 23 -0.236682 1 I d -1
28 0.040985 1 I d -1
Vector 22 Occ=0.000000D+00 E= 2.153010D-01
MO Center= -1.2D-02, -1.7D-10, -1.7D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.853088 1 I d 0 36 0.492531 1 I d 2
24 -0.204974 1 I d 0 26 -0.118342 1 I d 2
29 0.035498 1 I d 0
Vector 23 Occ=0.000000D+00 E= 2.818829D-01
MO Center= 1.2D+00, 7.6D-10, 7.6D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.219465 2 H s 54 -1.499986 2 H s
19 -0.923667 1 I px 36 -0.901853 1 I d 2
5 -0.556746 1 I s 34 0.520685 1 I d 0
6 -0.446141 1 I s 16 -0.325571 1 I px
52 -0.314201 2 H s 4 0.226831 1 I s
Vector 24 Occ=0.000000D+00 E= 3.876200D-01
MO Center= 8.1D-01, -1.9D-10, -1.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.375989 2 H s 6 -1.904096 1 I s
5 1.581152 1 I s 52 -1.269545 2 H s
19 -0.855396 1 I px 4 -0.492278 1 I s
54 -0.386526 2 H s 36 0.380832 1 I d 2
16 0.315806 1 I px 2 0.220018 1 I s
Vector 25 Occ=0.000000D+00 E= 4.655378D-01
MO Center= 2.5D-01, 6.1D-10, 6.1D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.522019 1 I s 5 -2.811568 1 I s
52 -1.167873 2 H s 19 1.121501 1 I px
36 1.015177 1 I d 2 53 -1.019375 2 H s
4 0.772221 1 I s 34 -0.586113 1 I d 0
16 0.539318 1 I px 54 -0.360200 2 H s
Vector 26 Occ=0.000000D+00 E= 6.288087D-01
MO Center= 7.7D-01, 1.5D-10, 1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.656198 2 H py 60 0.654209 2 H pz
32 -0.394523 1 I d -2 35 0.393328 1 I d 1
44 0.272602 1 I f -3 49 0.221901 1 I f 2
47 -0.171888 1 I f 0 20 -0.100413 1 I py
21 -0.100108 1 I pz 17 -0.097281 1 I py
Vector 27 Occ=0.000000D+00 E= 6.288087D-01
MO Center= 7.7D-01, -6.5D-12, -5.8D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.654209 2 H py 60 -0.656198 2 H pz
32 -0.393328 1 I d -2 35 -0.394523 1 I d 1
44 0.271775 1 I f -3 49 -0.222575 1 I f 2
47 0.172411 1 I f 0 20 -0.100108 1 I py
21 0.100413 1 I pz 17 -0.096986 1 I py
Vector 28 Occ=0.000000D+00 E= 8.486733D-01
MO Center= -2.0D-02, 2.2D-11, 2.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.719970 1 I f 1 50 0.557687 1 I f 3
41 0.185086 1 I f 1 43 0.143367 1 I f 3
Vector 29 Occ=0.000000D+00 E= 8.486744D-01
MO Center= -2.0D-02, -1.4D-11, -1.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.910698 1 I f -2 38 0.234118 1 I f -2
Vector 30 Occ=0.000000D+00 E= 8.612985D-01
MO Center= -1.7D-02, 9.9D-12, 9.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623183 1 I f -1 47 0.508965 1 I f 0
49 0.394232 1 I f 2 39 0.160819 1 I f -1
44 0.160914 1 I f -3 40 0.131344 1 I f 0
42 0.101736 1 I f 2 37 0.041525 1 I f -3
Vector 31 Occ=0.000000D+00 E= 8.612985D-01
MO Center= -1.7D-02, -1.8D-11, -1.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623344 1 I f -1 47 -0.508834 1 I f 0
49 -0.394131 1 I f 2 39 0.160861 1 I f -1
44 0.160955 1 I f -3 40 -0.131310 1 I f 0
42 -0.101710 1 I f 2 37 0.041536 1 I f -3
Vector 32 Occ=0.000000D+00 E= 8.733402D-01
MO Center= 9.5D-01, 3.4D-10, 3.4D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.014713 1 I px 53 -2.008454 2 H s
58 1.247304 2 H px 6 1.057189 1 I s
13 -0.830138 1 I px 54 0.623350 2 H s
36 0.538781 1 I d 2 34 -0.311065 1 I d 0
50 0.303270 1 I f 3 5 0.272962 1 I s
Vector 33 Occ=0.000000D+00 E= 1.037352D+00
MO Center= 5.2D-01, 5.3D-12, 6.5D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.637170 2 H pz 59 -0.620120 2 H py
44 0.567524 1 I f -3 15 -0.515623 1 I pz
14 0.501825 1 I py 49 -0.476132 1 I f 2
18 0.461391 1 I pz 17 -0.449045 1 I py
47 0.368794 1 I f 0 21 -0.310044 1 I pz
Vector 34 Occ=0.000000D+00 E= 1.037352D+00
MO Center= 5.2D-01, 4.4D-11, 4.3D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.637170 2 H py 60 -0.620120 2 H pz
44 0.583128 1 I f -3 14 0.515623 1 I py
15 0.501825 1 I pz 17 -0.461391 1 I py
49 0.463391 1 I f 2 18 -0.449045 1 I pz
47 -0.358926 1 I f 0 20 0.310044 1 I py
Vector 35 Occ=0.000000D+00 E= 1.135151D+00
MO Center= 8.1D-02, -5.4D-11, -5.5D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.852509 1 I py 18 1.853018 1 I pz
14 1.688522 1 I py 15 -1.688985 1 I pz
20 0.654039 1 I py 21 -0.654219 1 I pz
11 -0.605392 1 I py 12 0.605558 1 I pz
59 0.282754 2 H py 60 -0.282831 2 H pz
Vector 36 Occ=0.000000D+00 E= 1.135151D+00
MO Center= 8.1D-02, -1.8D-09, -1.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.853018 1 I py 18 -1.852509 1 I pz
14 1.688985 1 I py 15 1.688522 1 I pz
20 0.654219 1 I py 21 0.654039 1 I pz
11 -0.605558 1 I py 12 -0.605392 1 I pz
59 0.282831 2 H py 60 0.282754 2 H pz
Vector 37 Occ=0.000000D+00 E= 1.155727D+00
MO Center= -6.5D-02, 6.8D-10, 6.8D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.393829 1 I px 16 -2.303875 1 I px
19 1.233300 1 I px 53 -1.041110 2 H s
10 -0.866809 1 I px 6 0.747914 1 I s
58 0.518486 2 H px 52 0.468664 2 H s
5 -0.186281 1 I s 36 0.153205 1 I d 2
Vector 38 Occ=0.000000D+00 E= 1.185756D+00
MO Center= -1.5D-01, -6.9D-10, -6.9D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.685925 1 I s 16 2.403670 1 I px
52 -1.932643 2 H s 53 -1.907379 2 H s
36 1.694984 1 I d 2 58 1.410031 2 H px
34 -0.978599 1 I d 0 50 -0.798206 1 I f 3
5 -0.747702 1 I s 13 -0.648092 1 I px
Vector 39 Occ=0.000000D+00 E= 1.329773D+00
MO Center= -8.2D-02, 1.3D-10, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039223 1 I d -2 30 -1.039178 1 I d 1
32 -0.608863 1 I d -2 35 0.608837 1 I d 1
22 -0.521945 1 I d -2 25 0.521923 1 I d 1
59 0.080565 2 H py 60 0.080562 2 H pz
44 -0.051376 1 I f -3 49 -0.041948 1 I f 2
Vector 40 Occ=0.000000D+00 E= 1.329773D+00
MO Center= -8.2D-02, 1.3D-11, 1.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039178 1 I d -2 30 1.039223 1 I d 1
32 -0.608837 1 I d -2 35 -0.608863 1 I d 1
22 -0.521923 1 I d -2 25 -0.521945 1 I d 1
59 0.080562 2 H py 60 -0.080565 2 H pz
44 -0.051374 1 I f -3 49 0.041950 1 I f 2
Vector 41 Occ=0.000000D+00 E= 1.343043D+00
MO Center= -1.8D-02, 1.2D-10, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.467760 1 I d -1 33 -0.801176 1 I d -1
23 -0.740439 1 I d -1
Vector 42 Occ=0.000000D+00 E= 1.343062D+00
MO Center= -1.8D-02, -4.8D-11, -4.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.271117 1 I d 0 31 0.733880 1 I d 2
34 -0.693842 1 I d 0 24 -0.641238 1 I d 0
36 -0.400590 1 I d 2 26 -0.370219 1 I d 2
Vector 43 Occ=0.000000D+00 E= 1.633860D+00
MO Center= 8.7D-01, 8.8D-10, 8.8D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.021194 1 I px 6 1.773935 1 I s
58 1.724061 2 H px 53 -1.275682 2 H s
31 1.215888 1 I d 2 52 -1.017289 2 H s
29 -0.701993 1 I d 0 26 -0.534994 1 I d 2
50 -0.449755 1 I f 3 48 0.348379 1 I f 1
Vector 44 Occ=0.000000D+00 E= 2.578121D+00
MO Center= 1.4D+00, -1.8D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.576423 2 H s 51 -1.673149 2 H s
16 -1.571808 1 I px 6 -1.370973 1 I s
58 -1.183108 2 H px 53 -0.705251 2 H s
36 -0.641611 1 I d 2 31 -0.490862 1 I d 2
34 0.370434 1 I d 0 54 0.348787 2 H s
Vector 45 Occ=0.000000D+00 E= 3.023954D+00
MO Center= -1.7D-02, 4.9D-11, 4.9D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.800281 1 I f 1 43 0.619895 1 I f 3
48 -0.395365 1 I f 1 50 -0.306249 1 I f 3
Vector 46 Occ=0.000000D+00 E= 3.023954D+00
MO Center= -1.7D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.012284 1 I f -2 45 -0.500102 1 I f -2
Vector 47 Occ=0.000000D+00 E= 3.033356D+00
MO Center= -1.7D-02, 4.4D-11, 4.4D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692930 1 I f -1 40 0.565787 1 I f 0
42 0.438257 1 I f 2 46 -0.342884 1 I f -1
47 -0.279969 1 I f 0 49 -0.216864 1 I f 2
37 0.178914 1 I f -3 44 -0.088532 1 I f -3
Vector 48 Occ=0.000000D+00 E= 3.033356D+00
MO Center= -1.7D-02, -1.1D-11, -1.1D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.692945 1 I f -1 40 -0.565775 1 I f 0
42 -0.438247 1 I f 2 46 -0.342891 1 I f -1
47 0.279963 1 I f 0 49 0.216859 1 I f 2
37 0.178918 1 I f -3 44 -0.088534 1 I f -3
Vector 49 Occ=0.000000D+00 E= 3.090406D+00
MO Center= -3.6D-03, -4.5D-10, -4.5D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690434 1 I f -3 42 0.563880 1 I f 2
40 -0.436780 1 I f 0 44 -0.405523 1 I f -3
49 -0.331192 1 I f 2 47 0.256540 1 I f 0
59 0.196704 2 H py 60 0.196754 2 H pz
39 -0.178269 1 I f -1 46 0.104706 1 I f -1
Vector 50 Occ=0.000000D+00 E= 3.090406D+00
MO Center= -3.6D-03, -3.4D-11, -3.4D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690609 1 I f -3 42 -0.563737 1 I f 2
40 0.436669 1 I f 0 44 -0.405626 1 I f -3
49 0.331109 1 I f 2 47 -0.256475 1 I f 0
59 0.196754 2 H py 60 -0.196704 2 H pz
39 -0.178315 1 I f -1 46 0.104732 1 I f -1
Vector 51 Occ=0.000000D+00 E= 3.234603D+00
MO Center= 5.4D-02, -3.3D-11, -3.3D-11, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.662620 1 I s 52 -1.573542 2 H s
16 1.497416 1 I px 58 1.085913 2 H px
43 0.771239 1 I f 3 53 -0.763327 2 H s
36 0.752750 1 I d 2 50 -0.706624 1 I f 3
41 -0.597399 1 I f 1 48 0.547348 1 I f 1
Vector 52 Occ=0.000000D+00 E= 3.739424D+00
MO Center= 1.6D+00, 1.2D-11, 1.2D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.885090 2 H py 57 -0.888095 2 H pz
59 -0.594778 2 H py 60 0.596797 2 H pz
32 0.160229 1 I d -2 35 0.160773 1 I d 1
20 0.063520 1 I py 21 -0.063736 1 I pz
17 0.053968 1 I py 18 -0.054151 1 I pz
Vector 53 Occ=0.000000D+00 E= 3.739424D+00
MO Center= 1.6D+00, 1.3D-11, 1.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.888095 2 H py 57 0.885090 2 H pz
59 -0.596797 2 H py 60 -0.594778 2 H pz
32 0.160773 1 I d -2 35 -0.160229 1 I d 1
20 0.063736 1 I py 21 0.063520 1 I pz
17 0.054151 1 I py 18 0.053968 1 I pz
Vector 54 Occ=0.000000D+00 E= 3.894578D+00
MO Center= 1.0D+00, 3.2D-10, 3.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.562396 1 I s 3 3.285566 1 I s
5 1.750218 1 I s 2 -1.415821 1 I s
58 1.233231 2 H px 55 -1.057692 2 H px
16 0.884050 1 I px 53 -0.728072 2 H s
1 0.676372 1 I s 52 -0.590807 2 H s
Vector 55 Occ=0.000000D+00 E= 4.257470D+00
MO Center= 5.1D-01, -2.0D-10, -2.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -4.802794 1 I s 3 4.438295 1 I s
5 2.466517 1 I s 2 -1.888793 1 I s
6 -1.293204 1 I s 1 0.899315 1 I s
55 0.783197 2 H px 53 0.676469 2 H s
52 -0.509660 2 H s 19 -0.385194 1 I px
Vector 56 Occ=0.000000D+00 E= 3.446000D+01
MO Center= -1.7D-02, 7.4D-13, 6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896059 1 I py 9 -0.896044 1 I pz
11 0.574414 1 I py 12 -0.574405 1 I pz
14 -0.432048 1 I py 15 0.432041 1 I pz
17 0.296611 1 I py 18 -0.296606 1 I pz
20 -0.099120 1 I py 21 0.099118 1 I pz
Vector 57 Occ=0.000000D+00 E= 3.446000D+01
MO Center= -1.7D-02, -6.2D-10, -6.2D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896044 1 I py 9 0.896059 1 I pz
11 0.574405 1 I py 12 0.574414 1 I pz
14 -0.432041 1 I py 15 -0.432048 1 I pz
17 0.296606 1 I py 18 0.296611 1 I pz
20 -0.099118 1 I py 21 -0.099120 1 I pz
Vector 58 Occ=0.000000D+00 E= 3.449285D+01
MO Center= -1.9D-02, -4.8D-11, -4.8D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.268442 1 I px 10 0.817649 1 I px
13 -0.626078 1 I px 16 0.426430 1 I px
19 -0.150713 1 I px 54 0.030253 2 H s
6 -0.028901 1 I s
Vector 59 Occ=0.000000D+00 E= 4.260355D+01
MO Center= -1.3D-02, 6.5D-10, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 7.014237 1 I s 1 -4.776102 1 I s
3 -4.156987 1 I s 4 2.763944 1 I s
5 -0.945274 1 I s 6 0.365783 1 I s
16 -0.142388 1 I px 52 0.113303 2 H s
19 0.092821 1 I px 58 -0.076114 2 H px
Vector 60 Occ=0.000000D+00 E= 1.177593D+02
MO Center= -1.6D-02, -3.8D-13, -3.8D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 3.914943 1 I s 2 -3.773457 1 I s
3 1.469874 1 I s 4 -0.889543 1 I s
5 0.290255 1 I s 6 -0.112230 1 I s
16 0.042816 1 I px 52 -0.033786 2 H s
19 -0.028309 1 I px
center of mass
--------------
x = -0.00762174 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.326134010921 0.000000000000
0.000000000000 0.000000000000 9.326134010921
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.179780 -1.025224 -1.025224 2.230227
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.952868 -13.556324 -13.556324 9.159781
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -21.407807 -10.703903 -10.703903 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.407807 -10.703903 -10.703903 0.000000
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172933.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 29.5 date: Thu Jun 22 14:30:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 29.9
Time prior to 1st pass: 29.9
Total DFT energy = -298.405639535720
One electron energy = -534.738853557661
Coulomb energy = 250.781865959992
Exchange-Corr. energy = -22.661397487564
Nuclear repulsion energy = 8.212745549512
Numeric. integr. density = 25.999993558567
Total iterative time = 5.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.021685 0.000000 0.000000 0.002014 0.000000 0.000000
2 H 3.022364 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 36.6 date: Thu Jun 22 14:30:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 37.0
Time prior to 1st pass: 37.0
Total DFT energy = -298.405639291169
One electron energy = -534.635803873585
Coulomb energy = 250.729901852094
Exchange-Corr. energy = -22.658875677075
Nuclear repulsion energy = 8.159138407398
Numeric. integr. density = 25.999999787464
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.041685 0.000000 0.000000 -0.002015 0.000000 0.000000
2 H 3.022364 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 42.3 date: Thu Jun 22 14:31:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 42.7
Time prior to 1st pass: 42.7
Total DFT energy = -298.405649577632
One electron energy = -534.687112530887
Coulomb energy = 250.755783638501
Exchange-Corr. energy = -22.660131018449
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757622
Total iterative time = 2.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.010000 0.000000 -0.000022 0.000002 0.000000
2 H 3.022364 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 46.7 date: Thu Jun 22 14:31:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.1
Time prior to 1st pass: 47.1
Total DFT energy = -298.405649577624
One electron energy = -534.687112530139
Coulomb energy = 250.755783637555
Exchange-Corr. energy = -22.660131018243
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757638
Total iterative time = 2.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 -0.010000 0.000000 -0.000022 -0.000002 0.000000
2 H 3.022364 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 51.1 date: Thu Jun 22 14:31:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 51.5
Time prior to 1st pass: 51.5
Total DFT energy = -298.405649577630
One electron energy = -534.687112530884
Coulomb energy = 250.755783638499
Exchange-Corr. energy = -22.660131018449
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757622
Total iterative time = 2.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.010000 -0.000022 0.000000 0.000002
2 H 3.022364 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 55.8 date: Thu Jun 22 14:31:13 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 56.2
Time prior to 1st pass: 56.2
Total DFT energy = -298.405649577621
One electron energy = -534.687112530139
Coulomb energy = 250.755783637557
Exchange-Corr. energy = -22.660131018243
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757638
Total iterative time = 2.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 -0.010000 -0.000022 0.000000 -0.000002
2 H 3.022364 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 60.3 date: Thu Jun 22 14:31:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 60.7
Time prior to 1st pass: 60.7
Total DFT energy = -298.405639290764
One electron energy = -534.635803868022
Coulomb energy = 250.729901846619
Exchange-Corr. energy = -22.658875676759
Nuclear repulsion energy = 8.159138407398
Numeric. integr. density = 25.999999787464
Total iterative time = 3.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.000000 -0.002015 0.000000 0.000000
2 H 3.032364 0.000000 0.000000 0.002015 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 65.8 date: Thu Jun 22 14:31:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 66.2
Time prior to 1st pass: 66.2
Total DFT energy = -298.405639534223
One electron energy = -534.738853553020
Coulomb energy = 250.781865956555
Exchange-Corr. energy = -22.661397487270
Nuclear repulsion energy = 8.212745549512
Numeric. integr. density = 25.999993558567
Total iterative time = 3.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.000000 0.002014 0.000000 0.000000
2 H 3.012364 0.000000 0.000000 -0.002014 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 71.4 date: Thu Jun 22 14:31:29 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 71.8
Time prior to 1st pass: 71.8
Total DFT energy = -298.405649575503
One electron energy = -534.687112526232
Coulomb energy = 250.755783635623
Exchange-Corr. energy = -22.660131018097
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757638
Total iterative time = 2.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.000000 -0.000022 -0.000002 0.000000
2 H 3.022364 0.010000 0.000000 0.000022 0.000002 -0.000000
atom: 2 xyz: 2(-) wall time: 75.9 date: Thu Jun 22 14:31:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 76.3
Time prior to 1st pass: 76.3
Total DFT energy = -298.405649575514
One electron energy = -534.687112526983
Coulomb energy = 250.755783636568
Exchange-Corr. energy = -22.660131018303
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757622
Total iterative time = 2.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.000000 -0.000022 0.000002 0.000000
2 H 3.022364 -0.010000 0.000000 0.000022 -0.000002 -0.000000
atom: 2 xyz: 3(+) wall time: 80.5 date: Thu Jun 22 14:31:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 80.9
Time prior to 1st pass: 80.9
Total DFT energy = -298.405649575502
One electron energy = -534.687112526233
Coulomb energy = 250.755783635625
Exchange-Corr. energy = -22.660131018097
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757638
Total iterative time = 2.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.000000 -0.000022 0.000000 -0.000002
2 H 3.022364 0.000000 0.010000 0.000022 -0.000000 0.000002
atom: 2 xyz: 3(-) wall time: 85.0 date: Thu Jun 22 14:31:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 85.3
Time prior to 1st pass: 85.3
Total DFT energy = -298.405649575511
One electron energy = -534.687112526980
Coulomb energy = 250.755783636569
Exchange-Corr. energy = -22.660131018303
Nuclear repulsion energy = 8.185810333203
Numeric. integr. density = 25.999996757622
Total iterative time = 2.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 I -0.031685 0.000000 0.000000 -0.000022 0.000000 0.000002
2 H 3.022364 0.000000 -0.010000 0.000022 -0.000000 -0.000002
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6
1 0.2014 -0.0000 -0.0000 -0.2014 0.0000 0.0000
2 -0.0000 0.0002 0.0000 0.0000 -0.0002 -0.0000
3 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0002
4 -0.2014 0.0000 0.0000 0.2014 -0.0000 -0.0000
5 0.0000 -0.0002 -0.0000 -0.0000 0.0002 0.0000
6 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0002
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.0077 [ 0.0371]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0077 [ -0.0371]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = -0.0636 [ -0.3057]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.0636 [ 0.3057]
d_dipole_y/ = 0.0000 [ 0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0636 [ -0.3057]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0636 [ 0.3057]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172933.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172933.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172933.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
--------------------------------------------------------------------------
I 1 -3.1685453D-02 0.0000000D+00 0.0000000D+00 1.2690040D+02
H 2 3.0223636D+00 0.0000000D+00 0.0000000D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.58734D+00
2 -9.76157D-07 1.74753D-03
3 -9.76160D-07 1.47549D-08 1.74752D-03
4 -1.78118D+01 1.40813D-08 1.40834D-08 1.99870D+02
5 2.18934D-05 -1.96093D-02 -1.65964D-07 -1.22913D-04 2.20040D-01
6 2.18934D-05 -1.65174D-07 -1.96093D-02 -1.22914D-04 1.85788D-06 2.20040D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.02 -0.00 -0.00 76.55 76.56 2307.26
1 0.08842 0.00013 0.00007 0.00000 0.00001 -0.00788
2 -0.00013 0.08842 -0.00000 0.00533 -0.00580 0.00000
3 -0.00007 0.00000 0.08842 -0.00580 -0.00533 0.00000
4 0.08842 0.00013 0.00007 0.00000 0.00001 0.99218
5 -0.00018 0.08842 -0.00000 -0.67148 0.73043 -0.00000
6 -0.00012 -0.00000 0.08842 0.73043 0.67148 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.016 || 0.000 -0.000 -0.000
2 -0.001 || -0.000 -0.000 -0.000
3 -0.001 || -0.000 -0.000 -0.000
4 76.554 || 0.000 -0.207 0.225
5 76.555 || 0.000 0.225 0.207
6 2307.256 || -0.037 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.016 || 0.000000 0.000 0.000 0.000
2 -0.001 || 0.000000 0.000 0.000 0.000
3 -0.001 || 0.000000 0.000 0.000 0.000
4 76.554 || 0.004051 0.093 3.949 29.781
5 76.555 || 0.004051 0.093 3.949 29.781
6 2307.256 || 0.000060 0.001 0.058 0.438
----------------------------------------------------------------------------
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:6.9015D-46
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.58734D+00
2 2.08587D-22 0.00000D+00
3 3.12881D-22 0.00000D+00 0.00000D+00
4 -1.78118D+01 -1.77602D-21 -1.98173D-21 1.99870D+02
5 1.17030D-21 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00
6 1.17030D-21 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.00762174 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.326134010921 0.000000000000
0.000000000000 0.000000000000 9.326134010921
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 6.454998 cm-1 ( 9.287095 K)
C= 6.454998 cm-1 ( 9.287095 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 3.297 kcal/mol ( 0.005254 au)
Thermal correction to Energy = 4.777 kcal/mol ( 0.007613 au)
Thermal correction to Enthalpy = 5.370 kcal/mol ( 0.008557 au)
Total Entropy = 49.311 cal/mol-K
- Translational = 40.434 cal/mol-K (mol. weight = 127.9082)
- Rotational = 8.877 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 4.969 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.004 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 2307.26
1 0.08842 0.00000 0.00000 0.00000 0.00000 -0.00788
2 0.00000 0.08877 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.08877 0.00000 0.00000 0.00000
4 0.08842 0.00000 0.00000 0.00000 0.00000 0.99218
5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.000 -0.000 -0.000
2 0.000 || -0.000 -0.027 -0.000
3 0.000 || -0.000 -0.000 -0.027
4 0.000 || 0.000 0.305 0.000
5 0.000 || 0.000 0.000 0.305
6 2307.256 || -0.037 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000000 0.000 0.000 0.000
2 0.000 || 0.000032 0.001 0.031 0.235
3 0.000 || 0.000032 0.001 0.031 0.235
4 0.000 || 0.004019 0.093 3.918 29.546
5 0.000 || 0.004019 0.093 3.918 29.546
6 2307.256 || 0.000060 0.001 0.058 0.438
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 60.4s wall: 62.5s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1I1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
I Def2-TZVP 16 50 6s5p3d2f
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 -0.03168545 0.00000000 0.00000000 2.320
2 3.02236356 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 120, 0 ) 0
2 ( 48, 0 ) 0
number of -cosmo- surface points = 168
molecular surface = 68.409 angstrom**2
molecular volume = 50.990 angstrom**3
G(cav/disp) = 1.202 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 25.000 2.320
2 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 60
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 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.
--- ---------- --------- --------- ---------
I 1.40 123 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 168
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=b3lyp formula=H1I1 charge=0 mult=1
Time after variat. SCF: 89.9
Time prior to 1st pass: 89.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241238
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -298.4056494737 -3.07D+02 4.26D-08 4.33D-12 90.8
d= 0,ls=0.0,diis 2 -298.4056494737 1.19D-12 1.93D-08 2.53D-12 91.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240534
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -298.4087340734 -3.08D-03 1.42D-03 1.35D-03 92.9
d= 0,ls=0.0,diis 2 -298.4092186519 -4.85D-04 4.16D-04 4.27D-04 94.2
d= 0,ls=0.0,diis 3 -298.4092755697 -5.69D-05 1.23D-04 1.14D-04 95.1
d= 0,ls=0.0,diis 4 -298.4092839664 -8.40D-06 2.95D-05 2.17D-06 96.3
d= 0,ls=0.0,diis 5 -298.4092842931 -3.27D-07 7.09D-06 1.04D-07 97.5
Total DFT energy = -298.409284293110
One electron energy = -534.762780767502
Coulomb energy = 250.801709447580
Exchange-Corr. energy = -22.658002556400
Nuclear repulsion energy = 8.185854214405
COSMO energy = 0.023935368807
Numeric. integr. density = 25.999996745120
Total iterative time = 7.6s
COSMO solvation results
-----------------------
gas phase energy = -298.405649473719
sol phase energy = -298.409284293110
(electrostatic) solvation energy = 0.003634819391 ( 2.28 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.856473D+00
MO Center= -1.6D-02, -1.9D-09, -1.9D-09, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.171994 1 I s 3 -0.863098 1 I s
1 -0.578516 1 I s 4 -0.534457 1 I s
5 -0.028970 1 I s
Vector 2 Occ=2.000000D+00 E=-4.880084D+00
MO Center= -1.7D-02, -3.5D-11, -3.5D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.070413 1 I px 7 0.179044 1 I px
13 0.030517 1 I px
Vector 3 Occ=2.000000D+00 E=-4.869555D+00
MO Center= -1.6D-02, 2.2D-09, 2.2D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757504 1 I py 12 0.757517 1 I pz
8 0.126633 1 I py 9 0.126635 1 I pz
Vector 4 Occ=2.000000D+00 E=-4.869555D+00
MO Center= -1.6D-02, -1.9D-11, -1.9D-11, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.757517 1 I py 12 -0.757504 1 I pz
8 0.126635 1 I py 9 -0.126633 1 I pz
Vector 5 Occ=2.000000D+00 E=-1.928879D+00
MO Center= -1.5D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.798285 1 I d 2 24 -0.460890 1 I d 0
31 0.115203 1 I d 2 29 -0.066512 1 I d 0
Vector 6 Occ=2.000000D+00 E=-1.924532D+00
MO Center= -1.6D-02, 2.1D-11, 2.1D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652842 1 I d -2 25 -0.652846 1 I d 1
27 0.093262 1 I d -2 30 -0.093263 1 I d 1
Vector 7 Occ=2.000000D+00 E=-1.924532D+00
MO Center= -1.6D-02, -1.6D-11, -1.6D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.652846 1 I d -2 25 0.652842 1 I d 1
27 0.093263 1 I d -2 30 0.093262 1 I d 1
Vector 8 Occ=2.000000D+00 E=-1.915596D+00
MO Center= -1.6D-02, 7.6D-12, 7.6D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.800160 1 I d 0 26 0.461973 1 I d 2
29 0.113211 1 I d 0 31 0.065362 1 I d 2
Vector 9 Occ=2.000000D+00 E=-1.915594D+00
MO Center= -1.6D-02, -1.5D-11, -1.5D-11, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.923945 1 I d -1 28 0.130725 1 I d -1
Vector 10 Occ=2.000000D+00 E=-7.171424D-01
MO Center= 2.1D-01, 1.1D-10, 1.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.804471 1 I s 3 -0.570879 1 I s
2 0.538853 1 I s 6 0.404942 1 I s
4 -0.399659 1 I s 1 -0.256056 1 I s
52 0.098881 2 H s 51 0.074067 2 H s
10 -0.050202 1 I px 13 0.040142 1 I px
Vector 11 Occ=2.000000D+00 E=-4.066086D-01
MO Center= 4.2D-01, -7.0D-10, -7.0D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.370400 1 I px 16 -0.368176 1 I px
13 -0.300382 1 I px 52 -0.271400 2 H s
5 0.227072 1 I s 6 0.220210 1 I s
3 -0.170504 1 I s 51 -0.165870 2 H s
2 0.154730 1 I s 53 -0.124939 2 H s
Vector 12 Occ=2.000000D+00 E=-2.848842D-01
MO Center= 1.0D-02, -1.6D-12, -1.6D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.377660 1 I py 18 0.377670 1 I pz
11 -0.326236 1 I py 12 -0.326245 1 I pz
14 0.266458 1 I py 15 0.266465 1 I pz
20 0.204745 1 I py 21 0.204751 1 I pz
8 -0.041498 1 I py 9 -0.041499 1 I pz
Vector 13 Occ=2.000000D+00 E=-2.848842D-01
MO Center= 1.0D-02, -4.9D-11, -5.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.377670 1 I py 18 -0.377660 1 I pz
11 -0.326245 1 I py 12 0.326236 1 I pz
14 0.266465 1 I py 15 -0.266458 1 I pz
20 0.204751 1 I py 21 -0.204745 1 I pz
8 -0.041499 1 I py 9 0.041498 1 I pz
Vector 14 Occ=0.000000D+00 E=-3.362393D-02
MO Center= 6.1D-01, 6.5D-10, 6.5D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.711997 2 H s 19 -0.672166 1 I px
6 -0.633217 1 I s 54 0.477986 2 H s
16 -0.322536 1 I px 52 0.299147 2 H s
10 0.251678 1 I px 5 -0.234983 1 I s
13 -0.222174 1 I px 3 0.203262 1 I s
Vector 15 Occ=0.000000D+00 E= 2.122887D-02
MO Center= 1.6D+00, -2.3D-10, -2.3D-10, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.499246 2 H s 53 -1.147919 2 H s
19 0.370257 1 I px 16 0.229133 1 I px
5 -0.186870 1 I s 52 -0.163020 2 H s
6 0.120606 1 I s 51 -0.108602 2 H s
26 0.089396 1 I d 2 36 -0.082659 1 I d 2
Vector 16 Occ=0.000000D+00 E= 1.579680D-01
MO Center= -9.3D-01, -1.2D-08, -1.2D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.774768 1 I px 16 -1.315437 1 I px
5 0.350785 1 I s 54 -0.285419 2 H s
10 0.270483 1 I px 53 -0.271099 2 H s
4 -0.120510 1 I s 36 0.104048 1 I d 2
2 0.089986 1 I s 3 -0.087301 1 I s
Vector 17 Occ=0.000000D+00 E= 1.598992D-01
MO Center= -1.1D-03, 1.4D-08, 1.4D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.098708 1 I py 21 1.098749 1 I pz
17 -0.912412 1 I py 18 -0.912447 1 I pz
11 0.191937 1 I py 12 0.191944 1 I pz
14 -0.045744 1 I py 15 -0.045746 1 I pz
Vector 18 Occ=0.000000D+00 E= 1.598992D-01
MO Center= -1.1D-03, 1.2D-10, 1.1D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.098749 1 I py 21 -1.098708 1 I pz
17 -0.912447 1 I py 18 0.912412 1 I pz
11 0.191944 1 I py 12 -0.191937 1 I pz
14 -0.045746 1 I py 15 0.045744 1 I pz
Vector 19 Occ=0.000000D+00 E= 1.897173D-01
MO Center= 5.9D-02, -2.7D-09, -2.7D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.658846 1 I d -2 35 -0.658941 1 I d 1
22 -0.166074 1 I d -2 25 0.166097 1 I d 1
59 0.067571 2 H py 60 0.067581 2 H pz
20 -0.036794 1 I py 21 -0.036799 1 I pz
27 0.030928 1 I d -2 30 -0.030933 1 I d 1
Vector 20 Occ=0.000000D+00 E= 1.897173D-01
MO Center= 5.9D-02, -2.8D-11, -2.8D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.658941 1 I d -2 35 0.658846 1 I d 1
22 -0.166097 1 I d -2 25 -0.166074 1 I d 1
59 0.067581 2 H py 60 -0.067571 2 H pz
20 -0.036799 1 I py 21 0.036794 1 I pz
27 0.030933 1 I d -2 30 0.030928 1 I d 1
Vector 21 Occ=0.000000D+00 E= 2.098395D-01
MO Center= -1.3D-02, -5.0D-11, -5.0D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.854634 1 I d 0 36 0.493423 1 I d 2
24 -0.203666 1 I d 0 26 -0.117587 1 I d 2
29 0.032652 1 I d 0
Vector 22 Occ=0.000000D+00 E= 2.099488D-01
MO Center= -1.3D-02, -7.7D-11, -7.7D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.986805 1 I d -1 23 -0.235210 1 I d -1
28 0.037778 1 I d -1
Vector 23 Occ=0.000000D+00 E= 2.876604D-01
MO Center= 1.2D+00, 8.6D-10, 8.6D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.062624 2 H s 54 -1.488171 2 H s
36 -0.907291 1 I d 2 19 -0.791897 1 I px
5 -0.705340 1 I s 34 0.523825 1 I d 0
16 -0.402426 1 I px 6 -0.283277 1 I s
4 0.274869 1 I s 52 -0.238202 2 H s
Vector 24 Occ=0.000000D+00 E= 3.939778D-01
MO Center= 9.1D-01, -1.9D-10, -1.9D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.548585 2 H s 6 -1.912851 1 I s
5 1.534934 1 I s 52 -1.294677 2 H s
19 -0.912151 1 I px 4 -0.476034 1 I s
54 -0.452398 2 H s 36 0.331256 1 I d 2
16 0.317694 1 I px 2 0.210452 1 I s
Vector 25 Occ=0.000000D+00 E= 4.701181D-01
MO Center= 2.4D-01, 5.2D-10, 5.2D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.544209 1 I s 5 -2.798903 1 I s
52 -1.166782 2 H s 19 1.129195 1 I px
53 -1.094077 2 H s 36 1.034032 1 I d 2
4 0.764926 1 I s 34 -0.596999 1 I d 0
16 0.564872 1 I px 54 -0.332569 2 H s
Vector 26 Occ=0.000000D+00 E= 6.377752D-01
MO Center= 7.6D-01, 1.8D-10, 1.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.643730 2 H py 60 0.642293 2 H pz
32 -0.382617 1 I d -2 35 0.381763 1 I d 1
44 0.284041 1 I f -3 49 0.231374 1 I f 2
47 -0.179264 1 I f 0 17 -0.099590 1 I py
18 -0.099368 1 I pz 20 -0.092677 1 I py
Vector 27 Occ=0.000000D+00 E= 6.377752D-01
MO Center= 7.6D-01, -9.4D-12, -8.9D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.642293 2 H py 60 -0.643730 2 H pz
32 -0.381763 1 I d -2 35 -0.382617 1 I d 1
44 0.283407 1 I f -3 49 -0.231891 1 I f 2
47 0.179665 1 I f 0 17 -0.099368 1 I py
18 0.099590 1 I pz 20 -0.092470 1 I py
Vector 28 Occ=0.000000D+00 E= 8.486268D-01
MO Center= -1.9D-02, 3.0D-11, 3.0D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.720042 1 I f 1 50 0.557742 1 I f 3
41 0.184950 1 I f 1 43 0.143261 1 I f 3
Vector 29 Occ=0.000000D+00 E= 8.486340D-01
MO Center= -1.9D-02, -5.5D-12, -5.5D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.910788 1 I f -2 38 0.233946 1 I f -2
Vector 30 Occ=0.000000D+00 E= 8.590324D-01
MO Center= -1.7D-02, 1.9D-11, 1.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623296 1 I f -1 47 0.509153 1 I f 0
49 0.394375 1 I f 2 39 0.160459 1 I f -1
44 0.160945 1 I f -3 40 0.131072 1 I f 0
42 0.101528 1 I f 2 37 0.041431 1 I f -3
Vector 31 Occ=0.000000D+00 E= 8.590324D-01
MO Center= -1.7D-02, -9.0D-12, -9.0D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623572 1 I f -1 47 -0.508928 1 I f 0
49 -0.394201 1 I f 2 39 0.160530 1 I f -1
44 0.161016 1 I f -3 40 -0.131014 1 I f 0
42 -0.101483 1 I f 2 37 0.041449 1 I f -3
Vector 32 Occ=0.000000D+00 E= 8.830873D-01
MO Center= 9.3D-01, 3.4D-10, 3.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.002452 1 I px 53 -1.952428 2 H s
58 1.204214 2 H px 6 0.992044 1 I s
13 -0.867447 1 I px 54 0.612357 2 H s
36 0.503791 1 I d 2 50 0.314133 1 I f 3
34 -0.290864 1 I d 0 5 0.282674 1 I s
Vector 33 Occ=0.000000D+00 E= 1.044047D+00
MO Center= 5.2D-01, 1.8D-11, 9.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.672413 2 H pz 15 0.624201 1 I pz
59 0.578995 2 H py 18 -0.568932 1 I pz
14 -0.537481 1 I py 44 -0.518024 1 I f -3
17 0.489891 1 I py 49 0.491240 1 I f 2
47 -0.380464 1 I f 0 21 0.356586 1 I pz
Vector 34 Occ=0.000000D+00 E= 1.044047D+00
MO Center= 5.2D-01, -4.5D-11, -3.7D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -0.672413 2 H py 14 0.624201 1 I py
44 0.601605 1 I f -3 60 -0.578995 2 H pz
17 -0.568932 1 I py 15 0.537481 1 I pz
18 -0.489891 1 I pz 49 0.422993 1 I f 2
20 0.356586 1 I py 47 -0.327606 1 I f 0
Vector 35 Occ=0.000000D+00 E= 1.134589D+00
MO Center= 1.1D-01, -6.6D-11, -6.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.831350 1 I py 18 -1.832138 1 I pz
14 -1.664782 1 I py 15 1.665499 1 I pz
20 -0.640317 1 I py 21 0.640593 1 I pz
11 0.596017 1 I py 12 -0.596274 1 I pz
59 -0.313174 2 H py 60 0.313308 2 H pz
Vector 36 Occ=0.000000D+00 E= 1.134589D+00
MO Center= 1.1D-01, -1.4D-09, -1.4D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.832138 1 I py 18 1.831350 1 I pz
14 -1.665499 1 I py 15 -1.664782 1 I pz
20 -0.640593 1 I py 21 -0.640317 1 I pz
11 0.596274 1 I py 12 0.596017 1 I pz
59 -0.313308 2 H py 60 -0.313174 2 H pz
Vector 37 Occ=0.000000D+00 E= 1.161540D+00
MO Center= -5.3D-02, 4.3D-10, 4.3D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.492290 1 I px 13 2.427741 1 I px
19 1.173176 1 I px 53 -0.879960 2 H s
10 -0.864658 1 I px 52 0.645739 2 H s
6 0.501866 1 I s 58 0.397229 2 H px
50 0.133121 1 I f 3 5 -0.110075 1 I s
Vector 38 Occ=0.000000D+00 E= 1.189038D+00
MO Center= -1.5D-01, -7.0D-10, -7.0D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.742759 1 I s 16 2.207559 1 I px
53 -1.999748 2 H s 52 -1.875965 2 H s
36 1.703766 1 I d 2 58 1.448504 2 H px
34 -0.983670 1 I d 0 50 -0.782710 1 I f 3
5 -0.764613 1 I s 19 0.663639 1 I px
Vector 39 Occ=0.000000D+00 E= 1.330445D+00
MO Center= -8.0D-02, 1.7D-10, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039401 1 I d -2 30 -1.039362 1 I d 1
32 -0.606885 1 I d -2 35 0.606862 1 I d 1
22 -0.522189 1 I d -2 25 0.522170 1 I d 1
59 0.076796 2 H py 60 0.076793 2 H pz
44 -0.049337 1 I f -3 49 -0.040285 1 I f 2
Vector 40 Occ=0.000000D+00 E= 1.330445D+00
MO Center= -8.0D-02, 3.3D-11, 3.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.039362 1 I d -2 30 1.039401 1 I d 1
32 -0.606862 1 I d -2 35 -0.606885 1 I d 1
22 -0.522170 1 I d -2 25 -0.522189 1 I d 1
59 0.076793 2 H py 60 -0.076796 2 H pz
44 -0.049335 1 I f -3 49 0.040287 1 I f 2
Vector 41 Occ=0.000000D+00 E= 1.340498D+00
MO Center= -1.8D-02, -5.3D-11, -5.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.271185 1 I d 0 31 0.733919 1 I d 2
34 -0.691945 1 I d 0 24 -0.641751 1 I d 0
36 -0.399495 1 I d 2 26 -0.370515 1 I d 2
Vector 42 Occ=0.000000D+00 E= 1.340534D+00
MO Center= -1.8D-02, 1.2D-10, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.467836 1 I d -1 33 -0.799040 1 I d -1
23 -0.741018 1 I d -1
Vector 43 Occ=0.000000D+00 E= 1.644114D+00
MO Center= 9.0D-01, 8.3D-10, 8.3D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.028081 1 I px 6 1.800966 1 I s
58 1.750627 2 H px 53 -1.301983 2 H s
31 1.209001 1 I d 2 52 -1.030902 2 H s
29 -0.698017 1 I d 0 26 -0.529907 1 I d 2
50 -0.452800 1 I f 3 48 0.350737 1 I f 1
Vector 44 Occ=0.000000D+00 E= 2.587268D+00
MO Center= 1.4D+00, -1.8D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.571344 2 H s 51 -1.673811 2 H s
16 -1.563936 1 I px 6 -1.363141 1 I s
58 -1.178252 2 H px 53 -0.709298 2 H s
36 -0.638779 1 I d 2 31 -0.488327 1 I d 2
34 0.368799 1 I d 0 54 0.348790 2 H s
Vector 45 Occ=0.000000D+00 E= 3.024406D+00
MO Center= -1.7D-02, 4.8D-11, 4.8D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.800312 1 I f 1 43 0.619919 1 I f 3
48 -0.395242 1 I f 1 50 -0.306153 1 I f 3
Vector 46 Occ=0.000000D+00 E= 3.024408D+00
MO Center= -1.7D-02, -9.8D-12, -9.8D-12, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.012324 1 I f -2 45 -0.499948 1 I f -2
Vector 47 Occ=0.000000D+00 E= 3.032671D+00
MO Center= -1.7D-02, 4.5D-11, 4.5D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.693002 1 I f -1 40 0.565872 1 I f 0
42 0.438284 1 I f 2 46 -0.342568 1 I f -1
47 -0.279726 1 I f 0 49 -0.216654 1 I f 2
37 0.178964 1 I f -3 44 -0.088467 1 I f -3
Vector 48 Occ=0.000000D+00 E= 3.032671D+00
MO Center= -1.7D-02, -1.0D-11, -1.0D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.693019 1 I f -1 40 -0.565858 1 I f 0
42 -0.438274 1 I f 2 46 -0.342577 1 I f -1
47 0.279719 1 I f 0 49 0.216649 1 I f 2
37 0.178968 1 I f -3 44 -0.088470 1 I f -3
Vector 49 Occ=0.000000D+00 E= 3.091879D+00
MO Center= -3.5D-03, -4.4D-10, -4.4D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690386 1 I f -3 42 0.563856 1 I f 2
40 -0.436724 1 I f 0 44 -0.405743 1 I f -3
49 -0.331380 1 I f 2 47 0.256665 1 I f 0
59 0.196872 2 H py 60 0.196919 2 H pz
39 -0.178288 1 I f -1 46 0.104779 1 I f -1
Vector 50 Occ=0.000000D+00 E= 3.091879D+00
MO Center= -3.5D-03, -3.4D-11, -3.4D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.690551 1 I f -3 42 -0.563722 1 I f 2
40 0.436620 1 I f 0 44 -0.405839 1 I f -3
49 0.331301 1 I f 2 47 -0.256604 1 I f 0
59 0.196919 2 H py 60 -0.196872 2 H pz
39 -0.178330 1 I f -1 46 0.104804 1 I f -1
Vector 51 Occ=0.000000D+00 E= 3.237033D+00
MO Center= 5.1D-02, -2.3D-11, -2.3D-11, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.663714 1 I s 52 -1.574440 2 H s
16 1.498724 1 I px 58 1.084101 2 H px
43 0.771767 1 I f 3 53 -0.761248 2 H s
36 0.752440 1 I d 2 50 -0.708012 1 I f 3
41 -0.597808 1 I f 1 48 0.548424 1 I f 1
Vector 52 Occ=0.000000D+00 E= 3.751993D+00
MO Center= 1.6D+00, 1.2D-11, 1.1D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.885104 2 H py 57 -0.888267 2 H pz
59 -0.595831 2 H py 60 0.597961 2 H pz
32 0.160290 1 I d -2 35 0.160863 1 I d 1
20 0.063023 1 I py 21 -0.063248 1 I pz
17 0.054792 1 I py 18 -0.054988 1 I pz
Vector 53 Occ=0.000000D+00 E= 3.751993D+00
MO Center= 1.6D+00, 1.6D-11, 1.6D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.888267 2 H py 57 0.885104 2 H pz
59 -0.597961 2 H py 60 -0.595831 2 H pz
32 0.160863 1 I d -2 35 -0.160290 1 I d 1
20 0.063248 1 I py 21 0.063023 1 I pz
17 0.054988 1 I py 18 0.054792 1 I pz
Vector 54 Occ=0.000000D+00 E= 3.904150D+00
MO Center= 1.0D+00, 3.1D-10, 3.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.640307 1 I s 3 3.356770 1 I s
5 1.789387 1 I s 2 -1.445929 1 I s
58 1.236158 2 H px 55 -1.045999 2 H px
16 0.896812 1 I px 53 -0.720408 2 H s
1 0.690705 1 I s 52 -0.604711 2 H s
Vector 55 Occ=0.000000D+00 E= 4.262259D+00
MO Center= 5.3D-01, -2.0D-10, -2.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -4.743661 1 I s 3 4.383824 1 I s
5 2.437999 1 I s 2 -1.865359 1 I s
6 -1.296625 1 I s 1 0.888123 1 I s
55 0.800938 2 H px 53 0.690525 2 H s
52 -0.500774 2 H s 19 -0.386031 1 I px
Vector 56 Occ=0.000000D+00 E= 3.446046D+01
MO Center= -1.7D-02, 7.5D-13, 6.9D-13, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896057 1 I py 9 -0.896043 1 I pz
11 0.574406 1 I py 12 -0.574397 1 I pz
14 -0.432028 1 I py 15 0.432022 1 I pz
17 0.296590 1 I py 18 -0.296586 1 I pz
20 -0.099114 1 I py 21 0.099112 1 I pz
Vector 57 Occ=0.000000D+00 E= 3.446046D+01
MO Center= -1.7D-02, -6.3D-10, -6.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.896043 1 I py 9 0.896057 1 I pz
11 0.574397 1 I py 12 0.574406 1 I pz
14 -0.432022 1 I py 15 -0.432028 1 I pz
17 0.296586 1 I py 18 0.296590 1 I pz
20 -0.099112 1 I py 21 -0.099114 1 I pz
Vector 58 Occ=0.000000D+00 E= 3.449383D+01
MO Center= -1.9D-02, -4.7D-11, -4.7D-11, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.268443 1 I px 10 0.817662 1 I px
13 -0.626092 1 I px 16 0.426388 1 I px
19 -0.150711 1 I px 54 0.030250 2 H s
6 -0.028919 1 I s
Vector 59 Occ=0.000000D+00 E= 4.260420D+01
MO Center= -1.3D-02, 6.5D-10, 6.5D-10, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 7.014236 1 I s 1 -4.776102 1 I s
3 -4.156983 1 I s 4 2.763941 1 I s
5 -0.945281 1 I s 6 0.365792 1 I s
16 -0.142401 1 I px 52 0.113312 2 H s
19 0.092837 1 I px 58 -0.076133 2 H px
Vector 60 Occ=0.000000D+00 E= 1.177599D+02
MO Center= -1.6D-02, -3.8D-13, -3.8D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 3.914942 1 I s 2 -3.773456 1 I s
3 1.469873 1 I s 4 -0.889543 1 I s
5 0.290255 1 I s 6 -0.112231 1 I s
16 0.042817 1 I px 52 -0.033787 2 H s
19 -0.028310 1 I px
center of mass
--------------
x = -0.00762174 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 9.326134010921 0.000000000000
0.000000000000 0.000000000000 9.326134010921
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.336694 -0.946767 -0.946767 2.230227
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -17.560863 -13.360322 -13.360322 9.159781
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -21.544722 -10.772361 -10.772361 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.544722 -10.772361 -10.772361 0.000000
Task times cpu: 8.0s wall: 8.2s
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-b3lyp-172933.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 27 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.21104043813678644
Task times cpu: 2.0s wall: 2.2s
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-b3lyp-172933.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 28 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.23869190799318732
Task times cpu: 2.0s wall: 2.1s
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 307128 42189752
maximum total K-bytes 308 42190
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: 98.9s wall: 102.1s
# MYMACHINENAME: Eric Bylaska - arrow15.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.