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=66556
bylaska@archive.emsl.pnl.gov:chemdb2/7/6/nwchemarrows-2021-11-20-10-13-134210.out-592550-2021-11-20-10:37:29
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-orbital.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 121815 ########################
#
# NWChemJobId: 60bfb530930a0320a2dda5ae
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Jun 8 11:21:31 2021
# - adding tag osmiles:[OH]:osmiles to input deck.
#
# - pubchem_synonyms = ['water', '7732-18-5', 'Distilled water', 'Dihydrogen oxide', 'Purified water', 'Sterile water', 'Water vapor', 'oxidane', 'Oxygen atom', 'Water, purified', 'Water, deionized', 'Dihydrogen Monoxide', 'aqua', 'steam', 'DHMO', 'Deion
#
# - queue_number = 121815
# - mformula = H1O1
# - name = [OH]
# - smiles = [OH]
# - csmiles = [OH]
# - InChI = InChI=1S/HO/h1H
# - InChIKey = TUJKJAMUKRIRHC-UHFFFAOYSA-N
# - pubchem_cid = 962
# - pubchem_smiles = O
# - pubchem_iupac = oxidane
# - pubchem_synonym0 = water
# - 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 = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# H ________________________ O.
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2"
#machinejob:Shirky
#vtag= osmiles:[OH]:osmiles
echo
start dft-b3lyp-121815
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O -0.097160 0.000000 0.000000
H 0.867332 0.000000 0.000000
end
basis "ao basis" cartesian print
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
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 1.576000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-121815.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
5
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-121815.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
6
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-121815.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
4
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-121815.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
5
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 121815 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = orbital
program = /home/bylaska/bin/nwchem
date = Wed Jun 16 09:02:04 2021
compiled = Fri_Nov_30_18:21:28_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-orbital.nw
prefix = dft-b3lyp-121815.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-121815.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 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=H1O1 charge=0 mult=2
-----------------------------------------------------------
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 O 8.0000 -0.10716578 0.00000000 0.00000000
2 H 1.0000 0.85732622 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 4.3892722718
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 0.96449
XYZ format geometry
-------------------
2
geometry
O -0.10716578 0.00000000 0.00000000
H 0.85732622 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.82263 | 0.96449
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
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
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
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 O 8.0000 -0.10716578 0.00000000 0.00000000
2 H 1.0000 0.85732622 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 4.3892722718
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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: -75.27760388
Non-variational initial energy
------------------------------
Total energy = -75.080378
1-e energy = -112.057264
2-e energy = 32.587613
HOMO = -0.429149
LUMO = 0.036882
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257404
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.7467492671 -8.01D+01 3.91D-03 8.91D-02 0.2
4.02D-03 7.39D-02
d= 0,ls=0.0,diis 2 -75.7635059493 -1.68D-02 1.10D-03 4.38D-03 0.3
1.01D-03 3.48D-03
d= 0,ls=0.0,diis 3 -75.7648793130 -1.37D-03 3.01D-04 4.38D-04 0.4
3.87D-04 4.83D-04
d= 0,ls=0.0,diis 4 -75.7650147592 -1.35D-04 1.23D-04 1.66D-04 0.5
8.12D-05 7.28D-05
d= 0,ls=0.0,diis 5 -75.7650553372 -4.06D-05 8.74D-06 1.01D-06 0.6
4.40D-05 6.62D-06
Resetting Diis
d= 0,ls=0.0,diis 6 -75.7650575884 -2.25D-06 1.02D-05 2.53D-07 0.7
4.57D-06 1.42D-08
d= 0,ls=0.0,diis 7 -75.7650577029 -1.14D-07 8.40D-07 1.75D-09 0.8
1.51D-06 3.51D-09
Total DFT energy = -75.765057702883
One electron energy = -112.679076155048
Coulomb energy = 41.417017653373
Exchange-Corr. energy = -8.892271473033
Nuclear repulsion energy = 4.389272271826
Numeric. integr. density = 9.000000191577
Total iterative time = 0.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921207D+01
MO Center= -1.1D-01, 1.1D-17, 2.3D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552306 1 O s 2 0.463748 1 O s
Vector 2 Occ=1.000000D+00 E=-1.032532D+00
MO Center= 9.0D-02, 1.2D-16, 2.4D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.583180 1 O s 10 0.347381 1 O s
2 -0.189806 1 O s 1 -0.123198 1 O s
30 0.110054 2 H s 7 0.084095 1 O px
31 0.075338 2 H s 3 0.052659 1 O px
11 0.037367 1 O px 24 0.025647 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.911886D-01
MO Center= -5.2D-02, 6.0D-15, -3.8D-15, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.370525 1 O px 10 -0.263862 1 O s
3 0.259756 1 O px 31 0.242355 2 H s
11 0.239730 1 O px 6 -0.207478 1 O s
30 0.164325 2 H s 32 0.119383 2 H s
14 -0.094163 1 O s 2 0.064990 1 O s
Vector 4 Occ=1.000000D+00 E=-4.290924D-01
MO Center= -8.0D-02, -4.7D-15, 2.5D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.416326 1 O py 12 0.338398 1 O py
4 0.282394 1 O py 9 -0.220247 1 O pz
13 -0.179021 1 O pz 5 -0.149394 1 O pz
16 0.046972 1 O py 25 0.032920 1 O dxy
Vector 5 Occ=1.000000D+00 E=-3.568332D-01
MO Center= -7.6D-02, -1.1D-15, -2.2D-15, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.399005 1 O pz 13 0.344128 1 O pz
5 0.275081 1 O pz 8 0.211084 1 O py
12 0.182053 1 O py 4 0.145525 1 O py
17 0.074750 1 O pz 16 0.039545 1 O py
26 0.030308 1 O dxz 39 0.028590 2 H pz
Vector 6 Occ=0.000000D+00 E=-1.675159D-02
MO Center= 1.2D+00, 5.7D-15, 2.4D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.144264 2 H s 14 -0.731097 1 O s
32 0.553157 2 H s 15 -0.220084 1 O px
6 -0.178535 1 O s 7 -0.116765 1 O px
11 -0.099865 1 O px 3 -0.078473 1 O px
31 0.066331 2 H s 37 0.056792 2 H px
Vector 7 Occ=0.000000D+00 E= 1.251196D-01
MO Center= 5.1D-01, 3.4D-14, -1.1D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.736542 2 H s 14 -1.405358 1 O s
33 -1.109931 2 H s 11 -0.618062 1 O px
10 -0.438058 1 O s 31 0.296600 2 H s
7 -0.209655 1 O px 15 -0.198774 1 O px
3 -0.156496 1 O px 37 -0.101323 2 H px
Vector 8 Occ=0.000000D+00 E= 1.398055D-01
MO Center= -8.5D-02, -4.5D-14, 2.4D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.075568 1 O py 17 -0.569004 1 O pz
12 -0.402368 1 O py 13 0.212863 1 O pz
8 -0.122561 1 O py 4 -0.113340 1 O py
9 0.064838 1 O pz 5 0.059960 1 O pz
38 0.038691 2 H py
Vector 9 Occ=0.000000D+00 E= 1.481762D-01
MO Center= -2.2D-01, -6.4D-17, -2.1D-14, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.588510 2 H s 10 1.474669 1 O s
33 1.217527 2 H s 15 1.150720 1 O px
14 -0.950822 1 O s 24 -0.200641 1 O dxx
11 -0.198818 1 O px 29 -0.145215 1 O dzz
27 -0.142972 1 O dyy 37 -0.071092 2 H px
Vector 10 Occ=0.000000D+00 E= 1.487137D-01
MO Center= -8.8D-02, 4.7D-15, 8.8D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.087075 1 O pz 16 0.575091 1 O py
13 -0.440741 1 O pz 12 -0.233164 1 O py
9 -0.123936 1 O pz 5 -0.119387 1 O pz
8 -0.065566 1 O py 4 -0.063159 1 O py
39 0.034769 2 H pz
Vector 11 Occ=0.000000D+00 E= 2.049517D-01
MO Center= 1.1D-01, -7.4D-16, -4.1D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.678894 1 O s 32 -4.359027 2 H s
15 2.847599 1 O px 10 -1.684165 1 O s
33 -1.066634 2 H s 31 0.326074 2 H s
11 -0.318965 1 O px 27 0.185471 1 O dyy
29 0.182669 1 O dzz 6 0.137532 1 O s
Vector 12 Occ=0.000000D+00 E= 4.946402D-01
MO Center= 9.9D-01, -9.8D-16, -3.4D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.060138 2 H s 14 -2.453377 1 O s
31 -1.822671 2 H s 15 -1.522868 1 O px
33 -0.810281 2 H s 11 0.377498 1 O px
10 -0.348996 1 O s 37 -0.330480 2 H px
7 0.249348 1 O px 6 0.215313 1 O s
Vector 13 Occ=0.000000D+00 E= 6.570643D-01
MO Center= 7.3D-01, 1.8D-16, -1.0D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.059824 2 H py 39 -0.560676 2 H pz
12 -0.329408 1 O py 16 -0.201934 1 O py
13 0.174266 1 O pz 17 0.106828 1 O pz
8 -0.106165 1 O py 25 0.080475 1 O dxy
9 0.056164 1 O pz 4 -0.053499 1 O py
Vector 14 Occ=0.000000D+00 E= 6.722798D-01
MO Center= 7.4D-01, 6.5D-16, 1.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.070016 2 H pz 38 0.566067 2 H py
13 -0.353390 1 O pz 17 -0.189397 1 O pz
12 -0.186953 1 O py 9 -0.103565 1 O pz
16 -0.100196 1 O py 26 0.060383 1 O dxz
8 -0.054789 1 O py 5 -0.053572 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.583008D-01
MO Center= -5.6D-01, -1.3D-15, -1.8D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.615320 1 O s 11 3.619604 1 O px
31 -3.454382 2 H s 37 1.755571 2 H px
15 -1.488089 1 O px 14 -1.453737 1 O s
32 0.815617 2 H s 33 0.393228 2 H s
7 -0.374949 1 O px 24 0.213388 1 O dxx
Vector 16 Occ=0.000000D+00 E= 8.872121D-01
MO Center= 3.6D-02, -7.5D-14, 4.2D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.140978 1 O s 14 -3.737912 1 O s
6 -2.466856 1 O s 24 -1.169679 1 O dxx
29 -1.161009 1 O dzz 27 -1.147518 1 O dyy
32 1.101532 2 H s 31 -0.961749 2 H s
33 0.842349 2 H s 15 -0.732783 1 O px
Vector 17 Occ=0.000000D+00 E= 9.491061D-01
MO Center= -1.7D-01, 8.7D-14, -4.6D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.551497 1 O py 13 -0.820783 1 O pz
8 -0.709634 1 O py 16 -0.705960 1 O py
9 0.375416 1 O pz 17 0.373472 1 O pz
4 -0.226954 1 O py 38 -0.197195 2 H py
5 0.120065 1 O pz 39 0.104322 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.887625D-01
MO Center= -1.7D-01, -2.7D-16, 8.9D-17, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.537897 1 O pz 12 0.813589 1 O py
9 -0.723424 1 O pz 17 -0.690278 1 O pz
8 -0.382711 1 O py 16 -0.365176 1 O py
5 -0.230068 1 O pz 39 -0.186693 2 H pz
4 -0.121712 1 O py 38 -0.098765 2 H py
Vector 19 Occ=0.000000D+00 E= 1.283388D+00
MO Center= 8.1D-01, -5.0D-16, 8.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.363389 2 H s 10 2.329829 1 O s
37 2.328837 2 H px 31 -1.545731 2 H s
14 1.091303 1 O s 7 0.754209 1 O px
15 0.698701 1 O px 11 0.656649 1 O px
6 0.314335 1 O s 33 0.240697 2 H s
Vector 20 Occ=0.000000D+00 E= 1.418757D+00
MO Center= -1.1D-01, 3.9D-16, -3.4D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970747 1 O dyz 27 0.712889 1 O dyy
29 -0.712904 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.419620D+00
MO Center= -1.0D-01, -2.1D-16, 9.8D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.422549 1 O dyz 27 -0.532091 1 O dyy
10 0.477820 1 O s 29 0.436449 1 O dzz
31 -0.304164 2 H s 37 0.218496 2 H px
11 0.190046 1 O px 32 -0.065511 2 H s
14 -0.059680 1 O s 7 0.046223 1 O px
Vector 22 Occ=0.000000D+00 E= 1.719248D+00
MO Center= 7.3D-02, 6.6D-17, -1.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.802160 1 O dxy 26 -0.953391 1 O dxz
38 -0.791370 2 H py 12 0.453309 1 O py
39 0.418656 2 H pz 13 -0.239813 1 O pz
35 0.051478 2 H py 8 -0.035330 1 O py
36 -0.027233 2 H pz
Vector 23 Occ=0.000000D+00 E= 1.757385D+00
MO Center= 6.5D-02, -2.9D-16, -3.9D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.804480 1 O dxz 25 0.954618 1 O dxy
39 -0.781792 2 H pz 13 0.451304 1 O pz
38 -0.413589 2 H py 12 0.238752 1 O py
36 0.054030 2 H pz 9 -0.037162 1 O pz
35 0.028583 2 H py
Vector 24 Occ=0.000000D+00 E= 2.168055D+00
MO Center= 1.0D-01, 1.4D-15, 1.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.284889 2 H s 10 -5.734699 1 O s
11 -3.928837 1 O px 37 -2.819594 2 H px
32 -1.985912 2 H s 14 1.660991 1 O s
24 -1.561619 1 O dxx 15 1.114622 1 O px
30 -0.808714 2 H s 29 0.648915 1 O dzz
Vector 25 Occ=0.000000D+00 E= 2.536826D+00
MO Center= 4.3D-01, -2.2D-16, -2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.208686 1 O s 29 -1.427218 1 O dzz
27 -1.413454 1 O dyy 30 -1.246996 2 H s
11 1.135655 1 O px 32 -1.140277 2 H s
37 0.599447 2 H px 6 -0.543438 1 O s
14 -0.533435 1 O s 33 0.493441 2 H s
Vector 26 Occ=0.000000D+00 E= 2.963609D+00
MO Center= -1.1D-01, 7.8D-16, -4.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.688900 1 O s 24 -2.392128 1 O dxx
14 -2.044942 1 O s 27 -1.889528 1 O dyy
29 -1.891141 1 O dzz 32 0.988140 2 H s
30 0.799996 2 H s 31 -0.584599 2 H s
6 -0.540453 1 O s 2 -0.345724 1 O s
Vector 27 Occ=0.000000D+00 E= 3.677898D+00
MO Center= 8.0D-01, 3.0D-16, -1.7D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.090377 2 H py 38 -0.590594 2 H py
36 -0.576838 2 H pz 39 0.312440 2 H pz
25 -0.285589 1 O dxy 26 0.151084 1 O dxz
8 0.149130 1 O py 4 -0.147444 1 O py
16 0.119817 1 O py 9 -0.078894 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.689306D+00
MO Center= 8.0D-01, 3.1D-16, 5.8D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.091123 2 H pz 39 -0.589876 2 H pz
35 0.577233 2 H py 38 -0.312060 2 H py
26 -0.290206 1 O dxz 25 -0.153526 1 O dxy
5 -0.142598 1 O pz 9 0.141811 1 O pz
17 0.118138 1 O pz 4 -0.075438 1 O py
Vector 29 Occ=0.000000D+00 E= 4.067711D+00
MO Center= 5.8D-01, 4.7D-17, -3.4D-17, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.343651 2 H s 34 1.259601 2 H px
31 -0.953932 2 H s 24 0.839344 1 O dxx
11 0.640154 1 O px 14 -0.624046 1 O s
37 -0.596009 2 H px 3 0.516643 1 O px
15 -0.488725 1 O px 10 -0.316012 1 O s
Vector 30 Occ=0.000000D+00 E= 4.840400D+00
MO Center= -9.7D-02, 2.3D-15, -1.3D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.340677 1 O py 4 -1.114032 1 O py
12 -0.783628 1 O py 9 -0.709255 1 O pz
5 0.589353 1 O pz 13 0.414561 1 O pz
16 0.261449 1 O py 35 -0.185100 2 H py
17 -0.138314 1 O pz 38 0.129923 2 H py
Vector 31 Occ=0.000000D+00 E= 4.904324D+00
MO Center= -9.8D-02, 4.3D-16, 6.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.339399 1 O pz 5 -1.115222 1 O pz
13 -0.778229 1 O pz 8 0.708579 1 O py
4 -0.589983 1 O py 12 -0.411705 1 O py
17 0.259570 1 O pz 36 -0.179901 2 H pz
16 0.137320 1 O py 39 0.126465 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.778066D+00
MO Center= 1.2D-01, 1.0D-16, -4.6D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -2.080262 2 H s 7 2.013749 1 O px
24 1.362344 1 O dxx 3 -1.223533 1 O px
34 0.927290 2 H px 10 0.842237 1 O s
37 0.796437 2 H px 11 0.612619 1 O px
30 -0.552895 2 H s 6 0.276978 1 O s
Vector 33 Occ=0.000000D+00 E= 6.598565D+00
MO Center= -1.1D-01, -2.4D-16, -2.4D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.608856 1 O dyz 28 -0.748194 1 O dyz
21 -0.579231 1 O dyy 23 0.515448 1 O dzz
27 0.269691 1 O dyy 29 -0.239387 1 O dzz
31 0.107884 2 H s 10 -0.100741 1 O s
11 -0.076625 1 O px 37 -0.058723 2 H px
Vector 34 Occ=0.000000D+00 E= 6.600037D+00
MO Center= -1.1D-01, -3.7D-16, 1.4D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095997 1 O dyz 21 0.805400 1 O dyy
23 -0.805391 1 O dzz 28 -0.509671 1 O dyz
27 -0.374535 1 O dyy 29 0.374531 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.750630D+00
MO Center= -1.1D-01, 5.3D-17, 2.4D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.752023 1 O dxy 25 -1.016310 1 O dxy
20 -0.926868 1 O dxz 26 0.537656 1 O dxz
38 0.247354 2 H py 12 -0.147612 1 O py
39 -0.130857 2 H pz 13 0.078091 1 O pz
8 0.027379 1 O py
Vector 36 Occ=0.000000D+00 E= 6.811340D+00
MO Center= -1.1D-01, 5.6D-17, 6.4D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.752117 1 O dxz 26 -1.012295 1 O dxz
19 0.926918 1 O dxy 25 -0.535532 1 O dxy
39 0.245519 2 H pz 13 -0.146833 1 O pz
38 0.129887 2 H py 12 -0.077679 1 O py
9 0.027197 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.297283D+00
MO Center= -7.7D-02, -3.8D-16, 1.4D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.566821 1 O s 31 -2.120651 2 H s
11 1.471052 1 O px 18 -1.197794 1 O dxx
37 1.081525 2 H px 24 0.792963 1 O dxx
29 -0.626564 1 O dzz 27 -0.602889 1 O dyy
23 0.596706 1 O dzz 21 0.544498 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.727466D+01
MO Center= -1.1D-01, 6.0D-17, -7.5D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.111177 1 O s 10 4.356162 1 O s
21 -3.289777 1 O dyy 23 -3.291313 1 O dzz
18 -3.269209 1 O dxx 27 -2.374494 1 O dyy
29 -2.373747 1 O dzz 24 -2.337159 1 O dxx
2 -1.982041 1 O s 14 -1.091479 1 O s
Vector 39 Occ=0.000000D+00 E= 6.522439D+01
MO Center= -1.0D-01, 1.3D-16, -1.1D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.409058 1 O s 2 -4.189426 1 O s
10 4.019906 1 O s 1 2.680781 1 O s
21 -2.195643 1 O dyy 23 -2.195620 1 O dzz
18 -2.181535 1 O dxx 27 -1.995047 1 O dyy
29 -1.995016 1 O dzz 24 -1.981416 1 O dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918650D+01
MO Center= -1.1D-01, 1.7D-18, 2.0D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552882 1 O s 2 0.464269 1 O s
Vector 2 Occ=1.000000D+00 E=-9.619407D-01
MO Center= 1.2D-01, -2.8D-16, -5.5D-16, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.554000 1 O s 10 0.349341 1 O s
2 -0.183309 1 O s 30 0.123351 2 H s
1 -0.119201 1 O s 31 0.096039 2 H s
7 0.088603 1 O px 3 0.057343 1 O px
11 0.038348 1 O px 24 0.032253 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.650408D-01
MO Center= -7.2D-02, -5.7D-16, -1.6D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.356019 1 O px 10 -0.288952 1 O s
31 0.254167 2 H s 3 0.252064 1 O px
11 0.234900 1 O px 6 -0.219832 1 O s
30 0.167522 2 H s 32 0.119862 2 H s
14 -0.101358 1 O s 2 0.070535 1 O s
Vector 4 Occ=1.000000D+00 E=-3.299692D-01
MO Center= -7.5D-02, 9.4D-16, 1.6D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.389629 1 O pz 13 0.347754 1 O pz
5 0.269960 1 O pz 8 0.206128 1 O py
12 0.183974 1 O py 4 0.142820 1 O py
17 0.089307 1 O pz 16 0.047247 1 O py
39 0.031942 2 H pz 26 0.028036 1 O dxz
Vector 5 Occ=0.000000D+00 E=-1.864367D-01
MO Center= -6.9D-02, -3.9D-17, 5.8D-17, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.358480 1 O py 12 0.350425 1 O py
4 0.244999 1 O py 9 -0.189649 1 O pz
13 -0.185388 1 O pz 16 0.158063 1 O py
5 -0.129613 1 O pz 17 -0.083621 1 O pz
38 0.039919 2 H py
Vector 6 Occ=0.000000D+00 E=-1.344599D-02
MO Center= 1.3D+00, -5.6D-15, 4.3D-16, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.185827 2 H s 14 -0.787740 1 O s
32 0.555971 2 H s 15 -0.233554 1 O px
6 -0.171061 1 O s 7 -0.111639 1 O px
11 -0.097788 1 O px 3 -0.076071 1 O px
37 0.057175 2 H px 31 0.052935 2 H s
Vector 7 Occ=0.000000D+00 E= 1.295866D-01
MO Center= 4.9D-01, 3.2D-15, 1.5D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.778832 2 H s 14 -1.476525 1 O s
33 -1.075138 2 H s 11 -0.628100 1 O px
10 -0.404147 1 O s 31 0.269742 2 H s
7 -0.208394 1 O px 15 -0.202507 1 O px
3 -0.158160 1 O px 37 -0.099034 2 H px
Vector 8 Occ=0.000000D+00 E= 1.514999D-01
MO Center= -8.9D-02, 1.5D-14, 2.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.089990 1 O pz 16 0.576756 1 O py
13 -0.456507 1 O pz 12 -0.241561 1 O py
9 -0.127408 1 O pz 5 -0.122877 1 O pz
8 -0.067418 1 O py 4 -0.065021 1 O py
39 0.033566 2 H pz
Vector 9 Occ=0.000000D+00 E= 1.521776D-01
MO Center= -3.0D-01, -2.3D-14, -2.9D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.864340 2 H s 10 -1.466322 1 O s
15 -1.289606 1 O px 33 -1.179440 2 H s
14 0.668052 1 O s 11 0.199811 1 O px
24 0.199171 1 O dxx 27 0.144286 1 O dyy
29 0.142923 1 O dzz 37 0.074594 2 H px
Vector 10 Occ=0.000000D+00 E= 1.643598D-01
MO Center= -9.3D-02, 1.9D-14, -1.0D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.091594 1 O py 17 -0.577604 1 O pz
12 -0.508610 1 O py 13 0.269120 1 O pz
8 -0.149002 1 O py 4 -0.137313 1 O py
9 0.078841 1 O pz 5 0.072656 1 O pz
38 0.028169 2 H py
Vector 11 Occ=0.000000D+00 E= 2.083304D-01
MO Center= 1.9D-01, -6.9D-15, -4.8D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.730842 1 O s 32 -4.266193 2 H s
15 2.797422 1 O px 10 -1.820163 1 O s
33 -1.120343 2 H s 31 0.346886 2 H s
11 -0.331316 1 O px 27 0.197216 1 O dyy
29 0.197574 1 O dzz 6 0.157199 1 O s
Vector 12 Occ=0.000000D+00 E= 5.005011D-01
MO Center= 9.8D-01, -3.6D-16, 1.0D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.039864 2 H s 14 -2.462238 1 O s
31 -1.815116 2 H s 15 -1.522253 1 O px
33 -0.795309 2 H s 11 0.382579 1 O px
37 -0.347483 2 H px 10 -0.332075 1 O s
7 0.251178 1 O px 6 0.215054 1 O s
Vector 13 Occ=0.000000D+00 E= 6.714803D-01
MO Center= 7.4D-01, 9.1D-18, 2.0D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.073174 2 H pz 38 0.567850 2 H py
13 -0.366223 1 O pz 12 -0.193781 1 O py
17 -0.183611 1 O pz 9 -0.101072 1 O pz
16 -0.097153 1 O py 26 0.054413 1 O dxz
8 -0.053480 1 O py 5 -0.053020 1 O pz
Vector 14 Occ=0.000000D+00 E= 6.722668D-01
MO Center= 7.3D-01, 2.8D-16, -1.5D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.078425 2 H py 39 -0.570627 2 H pz
12 -0.397066 1 O py 13 0.210098 1 O pz
16 -0.168705 1 O py 8 -0.095230 1 O py
17 0.089268 1 O pz 4 -0.051240 1 O py
35 -0.050799 2 H py 9 0.050389 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.675181D-01
MO Center= -6.0D-01, 5.7D-16, 1.3D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.606210 1 O px 31 -3.441846 2 H s
10 3.261313 1 O s 37 1.774975 2 H px
15 -1.437330 1 O px 14 -1.236762 1 O s
32 0.742240 2 H s 7 -0.373483 1 O px
33 0.344280 2 H s 24 0.287630 1 O dxx
Vector 16 Occ=0.000000D+00 E= 9.057807D-01
MO Center= 8.0D-02, -6.1D-16, 1.4D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348853 1 O s 14 -3.765377 1 O s
6 -2.481682 1 O s 24 -1.173909 1 O dxx
27 -1.173470 1 O dyy 29 -1.176611 1 O dzz
31 -1.134372 2 H s 32 1.109052 2 H s
33 0.854768 2 H s 15 -0.797663 1 O px
Vector 17 Occ=0.000000D+00 E= 1.000975D+00
MO Center= -1.7D-01, -6.3D-15, -1.0D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.530665 1 O pz 12 0.809856 1 O py
9 -0.731041 1 O pz 17 -0.685807 1 O pz
8 -0.386786 1 O py 16 -0.362851 1 O py
5 -0.231652 1 O pz 39 -0.179649 2 H pz
4 -0.122565 1 O py 38 -0.095051 2 H py
Vector 18 Occ=0.000000D+00 E= 1.024676D+00
MO Center= -1.7D-01, 7.6D-15, -3.9D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.508827 1 O py 13 -0.798304 1 O pz
8 -0.755553 1 O py 16 -0.675424 1 O py
9 0.399755 1 O pz 17 0.357360 1 O pz
4 -0.236768 1 O py 38 -0.162942 2 H py
5 0.125271 1 O pz 39 0.086211 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.293568D+00
MO Center= 8.0D-01, 3.5D-17, -3.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.340648 1 O s 32 -2.347324 2 H s
37 2.333756 2 H px 31 -1.570160 2 H s
14 1.085151 1 O s 7 0.766523 1 O px
15 0.696568 1 O px 11 0.660878 1 O px
6 0.323579 1 O s 33 0.237670 2 H s
Vector 20 Occ=0.000000D+00 E= 1.471692D+00
MO Center= -1.1D-01, 9.6D-16, -6.1D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.973072 1 O dyz 27 0.714830 1 O dyy
29 -0.714831 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.477755D+00
MO Center= -1.1D-01, -2.1D-16, 4.9D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.429937 1 O dyz 27 -0.493505 1 O dyy
29 0.479755 1 O dzz 31 0.079598 2 H s
37 -0.054828 2 H px 11 -0.047448 1 O px
10 -0.044101 1 O s
Vector 22 Occ=0.000000D+00 E= 1.764728D+00
MO Center= 6.4D-02, -1.1D-16, -1.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.805472 1 O dxz 25 0.955137 1 O dxy
39 -0.779158 2 H pz 13 0.451712 1 O pz
38 -0.412193 2 H py 12 0.238966 1 O py
36 0.054996 2 H pz 9 -0.038088 1 O pz
35 0.029094 2 H py
Vector 23 Occ=0.000000D+00 E= 1.768675D+00
MO Center= 6.1D-02, 1.7D-16, -9.6D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.807785 1 O dxy 26 -0.956361 1 O dxz
38 -0.775939 2 H py 12 0.451409 1 O py
39 0.410490 2 H pz 13 -0.238806 1 O pz
35 0.054961 2 H py 8 -0.039210 1 O py
36 -0.029075 2 H pz
Vector 24 Occ=0.000000D+00 E= 2.179212D+00
MO Center= 1.3D-01, -4.9D-16, -7.2D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.272776 2 H s 10 -5.660434 1 O s
11 -3.885613 1 O px 37 -2.790620 2 H px
32 -2.025781 2 H s 14 1.663778 1 O s
24 -1.544160 1 O dxx 15 1.113032 1 O px
30 -0.848629 2 H s 27 0.622166 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.550686D+00
MO Center= 4.1D-01, 3.7D-17, 1.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.148658 1 O s 27 -1.377435 1 O dyy
29 -1.376386 1 O dzz 30 -1.245145 2 H s
11 1.230361 1 O px 32 -1.116059 2 H s
37 0.669345 2 H px 6 -0.529495 1 O s
14 -0.505466 1 O s 33 0.481084 2 H s
Vector 26 Occ=0.000000D+00 E= 2.995843D+00
MO Center= -1.3D-01, -5.1D-17, 8.3D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.731981 1 O s 24 -2.400120 1 O dxx
14 -2.028539 1 O s 27 -1.914666 1 O dyy
29 -1.919297 1 O dzz 32 0.930873 2 H s
30 0.757488 2 H s 31 -0.534313 2 H s
6 -0.529241 1 O s 2 -0.352389 1 O s
Vector 27 Occ=0.000000D+00 E= 3.681721D+00
MO Center= 8.0D-01, -4.5D-16, 2.4D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.092170 2 H py 38 -0.590530 2 H py
36 -0.577724 2 H pz 39 0.312372 2 H pz
25 -0.292066 1 O dxy 26 0.154494 1 O dxz
4 -0.136909 1 O py 8 0.131189 1 O py
16 0.116109 1 O py 5 0.072419 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.683975D+00
MO Center= 8.0D-01, -1.1D-16, -2.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.091570 2 H pz 39 -0.590314 2 H pz
35 0.577406 2 H py 38 -0.312257 2 H py
26 -0.291887 1 O dxz 25 -0.154399 1 O dxy
5 -0.140125 1 O pz 9 0.137898 1 O pz
17 0.117462 1 O pz 4 -0.074123 1 O py
Vector 29 Occ=0.000000D+00 E= 4.073024D+00
MO Center= 5.9D-01, 3.6D-17, 2.1D-17, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.343397 2 H s 34 1.263472 2 H px
31 -0.952025 2 H s 24 0.831171 1 O dxx
11 0.635519 1 O px 14 -0.628893 1 O s
37 -0.596810 2 H px 3 0.513383 1 O px
15 -0.487589 1 O px 10 -0.296309 1 O s
Vector 30 Occ=0.000000D+00 E= 4.926541D+00
MO Center= -9.8D-02, -6.2D-16, -1.2D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.338151 1 O pz 5 -1.116029 1 O pz
13 -0.775550 1 O pz 8 0.708184 1 O py
4 -0.590632 1 O py 12 -0.410441 1 O py
17 0.258850 1 O pz 36 -0.177164 2 H pz
16 0.136990 1 O py 39 0.124679 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.955322D+00
MO Center= -9.9D-02, 4.5D-18, 1.4D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.332077 1 O py 4 -1.119542 1 O py
12 -0.769890 1 O py 9 -0.704971 1 O pz
5 0.592491 1 O pz 13 0.407447 1 O pz
16 0.257331 1 O py 35 -0.173257 2 H py
17 -0.136187 1 O pz 38 0.122202 2 H py
Vector 32 Occ=0.000000D+00 E= 5.802364D+00
MO Center= 1.2D-01, 2.7D-17, -8.0D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -2.071997 2 H s 7 2.013697 1 O px
24 1.358104 1 O dxx 3 -1.225346 1 O px
34 0.923023 2 H px 10 0.837567 1 O s
37 0.794387 2 H px 11 0.608973 1 O px
30 -0.552530 2 H s 6 0.276684 1 O s
Vector 33 Occ=0.000000D+00 E= 6.698512D+00
MO Center= -1.1D-01, -6.2D-17, 2.5D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095504 1 O dyz 21 0.805588 1 O dyy
23 -0.805603 1 O dzz 28 -0.504576 1 O dyz
27 -0.371043 1 O dyy 29 0.371052 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.713640D+00
MO Center= -1.1D-01, -3.1D-16, 2.1D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.610460 1 O dyz 28 -0.740856 1 O dyz
23 0.563947 1 O dzz 21 -0.531059 1 O dyy
29 -0.264873 1 O dzz 27 0.238859 1 O dyy
10 0.064688 1 O s 31 -0.064971 2 H s
11 0.046116 1 O px 18 -0.035173 1 O dxx
Vector 35 Occ=0.000000D+00 E= 6.828664D+00
MO Center= -1.1D-01, 1.9D-16, 4.0D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.752153 1 O dxz 26 -1.010400 1 O dxz
19 0.926963 1 O dxy 25 -0.534544 1 O dxy
39 0.244803 2 H pz 13 -0.146562 1 O pz
38 0.129511 2 H py 12 -0.077538 1 O py
9 0.027100 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.852491D+00
MO Center= -1.0D-01, 2.9D-17, -2.2D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.752234 1 O dxy 25 -1.006522 1 O dxy
20 -0.927005 1 O dxz 26 0.532493 1 O dxz
38 0.243879 2 H py 12 -0.145966 1 O py
39 -0.129022 2 H pz 13 0.077222 1 O pz
8 0.026719 1 O py
Vector 37 Occ=0.000000D+00 E= 7.340506D+00
MO Center= -7.8D-02, -1.1D-17, 4.6D-19, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.583231 1 O s 31 -2.115061 2 H s
11 1.466142 1 O px 18 -1.201978 1 O dxx
37 1.075530 2 H px 24 0.780917 1 O dxx
27 -0.631402 1 O dyy 29 -0.617654 1 O dzz
21 0.584829 1 O dyy 23 0.552492 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.732122D+01
MO Center= -1.1D-01, -6.8D-19, 2.0D-18, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.110567 1 O s 10 4.352881 1 O s
21 -3.290845 1 O dyy 23 -3.290951 1 O dzz
18 -3.268166 1 O dxx 27 -2.373086 1 O dyy
29 -2.372955 1 O dzz 24 -2.337131 1 O dxx
2 -1.981497 1 O s 14 -1.090875 1 O s
Vector 39 Occ=0.000000D+00 E= 6.524460D+01
MO Center= -1.0D-01, 1.7D-18, 2.8D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.409541 1 O s 2 -4.189580 1 O s
10 4.019684 1 O s 1 2.680694 1 O s
21 -2.195710 1 O dyy 23 -2.195759 1 O dzz
18 -2.181681 1 O dxx 27 -1.995036 1 O dyy
29 -1.995028 1 O dzz 24 -1.981469 1 O dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 9 8
overlap 1.000 0.999 0.999 0.988 1.000 0.999 0.999 0.989 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 0.999 1.000 0.998 0.998 0.997 1.000 0.997 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 27 28 29 31
overlap 0.996 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.09447912 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.149510589406 0.000000000000
0.000000000000 0.000000000000 3.149510589406
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.674440 0.425577 0.248863 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -3.532080 -3.387843 -3.097094 2.952857
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 -4.352387 -2.677332 -1.675055 0.000000
2 0 1 1 -0.423100 -0.022573 -0.400527 0.000000
2 0 0 2 -4.928310 -2.708060 -2.220251 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.202514 0.000000 0.000000 0.009547 0.000000 -0.000000
2 H 1.620112 0.000000 0.000000 -0.009547 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.17 |
----------------------------------------
| WALL | 0.00 | 0.19 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -75.76505770 0.0D+00 0.00955 0.00955 0.00000 0.00000 1.3
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 0.96449 -0.00955
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=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
Time after variat. SCF: 1.4
Time prior to 1st pass: 1.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257404
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.7650755977 -8.01D+01 1.56D-04 1.55D-04 1.5
1.51D-04 1.59D-04
d= 0,ls=0.0,diis 2 -75.7651243702 -4.88D-05 6.37D-05 1.86D-05 1.6
5.85D-05 1.33D-05
d= 0,ls=0.0,diis 3 -75.7651258341 -1.46D-06 3.04D-05 1.27D-05 1.7
3.11D-05 1.03D-05
d= 0,ls=0.0,diis 4 -75.7651296715 -3.84D-06 6.01D-06 2.18D-07 1.8
5.03D-06 1.39D-07
d= 0,ls=0.0,diis 5 -75.7651297382 -6.67D-08 2.90D-07 5.11D-10 1.9
7.10D-07 1.25D-09
Total DFT energy = -75.765129738245
One electron energy = -112.568215368349
Coulomb energy = 41.362811011677
Exchange-Corr. energy = -8.885519768806
Nuclear repulsion energy = 4.325794387233
Numeric. integr. density = 8.999999601460
Total iterative time = 0.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921304D+01
MO Center= -1.1D-01, 1.2D-18, -6.9D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552308 1 O s 2 0.463764 1 O s
Vector 2 Occ=1.000000D+00 E=-1.028624D+00
MO Center= 7.8D-02, -8.0D-16, 1.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.585191 1 O s 10 0.350068 1 O s
2 -0.190282 1 O s 1 -0.123483 1 O s
30 0.106655 2 H s 7 0.082036 1 O px
31 0.074046 2 H s 3 0.050896 1 O px
11 0.037116 1 O px 24 0.026005 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.890446D-01
MO Center= -4.8D-02, 7.0D-16, -7.9D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.370766 1 O px 3 0.259119 1 O px
10 -0.257850 1 O s 11 0.242583 1 O px
31 0.241076 2 H s 6 -0.203703 1 O s
30 0.163720 2 H s 32 0.121156 2 H s
14 -0.093048 1 O s 2 0.063955 1 O s
Vector 4 Occ=1.000000D+00 E=-4.284489D-01
MO Center= -8.7D-02, 1.4D-16, -1.7D-16, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.416323 1 O py 12 0.338743 1 O py
4 0.282532 1 O py 9 -0.220264 1 O pz
13 -0.179218 1 O pz 5 -0.149479 1 O pz
16 0.047078 1 O py 25 0.032537 1 O dxy
Vector 5 Occ=1.000000D+00 E=-3.561808D-01
MO Center= -8.4D-02, 2.8D-16, 3.7D-16, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.399008 1 O pz 13 0.344551 1 O pz
5 0.275198 1 O pz 8 0.211103 1 O py
12 0.182291 1 O py 4 0.145599 1 O py
17 0.074896 1 O pz 16 0.039625 1 O py
26 0.030045 1 O dxz 39 0.028297 2 H pz
Vector 6 Occ=0.000000D+00 E=-1.801341D-02
MO Center= 1.2D+00, 1.5D-15, -1.0D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.125590 2 H s 14 -0.723771 1 O s
32 0.564615 2 H s 15 -0.224590 1 O px
6 -0.178998 1 O s 7 -0.122252 1 O px
11 -0.107282 1 O px 3 -0.082187 1 O px
31 0.074993 2 H s 10 -0.056781 1 O s
Vector 7 Occ=0.000000D+00 E= 1.222980D-01
MO Center= 6.2D-01, -7.6D-15, -9.0D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.779250 2 H s 14 -1.324608 1 O s
33 -1.188576 2 H s 11 -0.590161 1 O px
10 -0.480819 1 O s 31 0.285352 2 H s
15 -0.276136 1 O px 7 -0.210969 1 O px
3 -0.157141 1 O px 30 0.091669 2 H s
Vector 8 Occ=0.000000D+00 E= 1.397975D-01
MO Center= -9.2D-02, -1.8D-14, 9.6D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.075326 1 O py 17 -0.568922 1 O pz
12 -0.401964 1 O py 13 0.212667 1 O pz
8 -0.122503 1 O py 4 -0.113448 1 O py
9 0.064812 1 O pz 5 0.060022 1 O pz
38 0.038582 2 H py
Vector 9 Occ=0.000000D+00 E= 1.469560D-01
MO Center= -3.3D-01, 3.6D-14, 2.7D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.447845 1 O s 32 -1.327778 2 H s
33 1.146515 2 H s 14 -1.107219 1 O s
15 1.101267 1 O px 11 -0.231618 1 O px
24 -0.198451 1 O dxx 29 -0.143664 1 O dzz
27 -0.141568 1 O dyy 37 -0.073052 2 H px
Vector 10 Occ=0.000000D+00 E= 1.487306D-01
MO Center= -9.5D-02, -9.7D-15, -1.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.086849 1 O pz 16 0.575018 1 O py
13 -0.440394 1 O pz 12 -0.232999 1 O py
9 -0.123920 1 O pz 5 -0.119523 1 O pz
8 -0.065562 1 O py 4 -0.063236 1 O py
39 0.034614 2 H pz
Vector 11 Occ=0.000000D+00 E= 2.052545D-01
MO Center= 1.0D-01, -2.4D-15, -7.1D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.532520 1 O s 32 -4.213846 2 H s
15 2.816972 1 O px 10 -1.690688 1 O s
33 -1.052994 2 H s 11 -0.329333 1 O px
31 0.314961 2 H s 27 0.186936 1 O dyy
29 0.184179 1 O dzz 6 0.140736 1 O s
Vector 12 Occ=0.000000D+00 E= 4.867258D-01
MO Center= 1.0D+00, 3.1D-17, -3.1D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.984022 2 H s 14 -2.345049 1 O s
31 -1.798650 2 H s 15 -1.490000 1 O px
33 -0.838610 2 H s 10 -0.373468 1 O s
11 0.355516 1 O px 37 -0.318487 2 H px
7 0.245594 1 O px 6 0.214346 1 O s
Vector 13 Occ=0.000000D+00 E= 6.542393D-01
MO Center= 7.3D-01, -5.6D-17, 3.2D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.051061 2 H py 39 -0.556085 2 H pz
12 -0.309177 1 O py 16 -0.209293 1 O py
13 0.163576 1 O pz 17 0.110731 1 O pz
8 -0.105693 1 O py 25 0.084101 1 O dxy
9 0.055919 1 O pz 4 -0.053645 1 O py
Vector 14 Occ=0.000000D+00 E= 6.692173D-01
MO Center= 7.4D-01, -2.0D-16, -3.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.061043 2 H pz 38 0.561366 2 H py
13 -0.333008 1 O pz 17 -0.196683 1 O pz
12 -0.176185 1 O py 16 -0.104059 1 O py
9 -0.103114 1 O pz 26 0.064228 1 O dxz
8 -0.054555 1 O py 5 -0.053754 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.638992D-01
MO Center= -6.2D-01, -1.4D-16, 6.6D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.521974 1 O px 31 -3.244993 2 H s
10 3.019327 1 O s 37 1.722724 2 H px
15 -1.414133 1 O px 14 -1.140357 1 O s
32 0.694479 2 H s 7 -0.390582 1 O px
33 0.326693 2 H s 24 0.274690 1 O dxx
Vector 16 Occ=0.000000D+00 E= 8.868816D-01
MO Center= 9.2D-02, 1.3D-14, 2.4D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.362361 1 O s 14 -3.792863 1 O s
6 -2.473207 1 O s 31 -1.187963 2 H s
29 -1.168384 1 O dzz 24 -1.152301 1 O dxx
27 -1.153746 1 O dyy 32 1.135406 2 H s
33 0.855479 2 H s 15 -0.832375 1 O px
Vector 17 Occ=0.000000D+00 E= 9.497866D-01
MO Center= -1.8D-01, -9.4D-15, 4.7D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.549047 1 O py 13 -0.819554 1 O pz
8 -0.709669 1 O py 16 -0.704345 1 O py
9 0.375464 1 O pz 17 0.372648 1 O pz
4 -0.226922 1 O py 38 -0.198294 2 H py
5 0.120058 1 O pz 39 0.104911 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.894511D-01
MO Center= -1.8D-01, -3.1D-15, -6.1D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.535670 1 O pz 12 0.812477 1 O py
9 -0.723449 1 O pz 17 -0.688758 1 O pz
8 -0.382755 1 O py 16 -0.364401 1 O py
5 -0.230038 1 O pz 39 -0.187922 2 H pz
4 -0.121706 1 O py 38 -0.099424 2 H py
Vector 19 Occ=0.000000D+00 E= 1.270198D+00
MO Center= 8.1D-01, -2.8D-17, -2.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.354339 2 H s 10 2.283146 1 O s
37 2.283491 2 H px 31 -1.429797 2 H s
14 1.073973 1 O s 7 0.745899 1 O px
15 0.707463 1 O px 11 0.617544 1 O px
6 0.273463 1 O s 33 0.244174 2 H s
Vector 20 Occ=0.000000D+00 E= 1.419468D+00
MO Center= -1.1D-01, -3.0D-17, 4.5D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970756 1 O dyz 27 0.712872 1 O dyy
29 -0.712896 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.420275D+00
MO Center= -1.1D-01, -4.1D-16, -5.7D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.422994 1 O dyz 27 -0.534995 1 O dyy
10 0.457526 1 O s 29 0.433875 1 O dzz
31 -0.281189 2 H s 37 0.201318 2 H px
11 0.182298 1 O px 14 -0.064043 1 O s
32 -0.054462 2 H s 7 0.040056 1 O px
Vector 22 Occ=0.000000D+00 E= 1.712045D+00
MO Center= 6.6D-02, -2.6D-16, 3.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.790759 1 O dxy 26 -0.947436 1 O dxz
38 -0.774428 2 H py 12 0.437181 1 O py
39 0.409727 2 H pz 13 -0.231299 1 O pz
35 0.052563 2 H py 8 -0.037170 1 O py
36 -0.027810 2 H pz 16 0.025677 1 O py
Vector 23 Occ=0.000000D+00 E= 1.750219D+00
MO Center= 5.9D-02, -3.4D-17, 9.7D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.793164 1 O dxz 25 0.948709 1 O dxy
39 -0.764958 2 H pz 13 0.435340 1 O pz
38 -0.404716 2 H py 12 0.230325 1 O py
36 0.055073 2 H pz 9 -0.038978 1 O pz
35 0.029137 2 H py
Vector 24 Occ=0.000000D+00 E= 2.176261D+00
MO Center= 1.1D-01, -1.3D-16, -2.8D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.054599 2 H s 10 -5.609138 1 O s
11 -3.858526 1 O px 37 -2.784578 2 H px
32 -1.894522 2 H s 14 1.576200 1 O s
24 -1.545364 1 O dxx 15 1.079167 1 O px
30 -0.809211 2 H s 29 0.674411 1 O dzz
Vector 25 Occ=0.000000D+00 E= 2.525128D+00
MO Center= 4.5D-01, -3.1D-16, -1.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.041549 1 O s 29 -1.388730 1 O dzz
27 -1.374879 1 O dyy 30 -1.263357 2 H s
32 -1.176348 2 H s 11 1.087634 1 O px
37 0.576007 2 H px 6 -0.546034 1 O s
14 -0.491123 1 O s 33 0.491873 2 H s
Vector 26 Occ=0.000000D+00 E= 2.958013D+00
MO Center= -1.1D-01, 2.2D-16, -6.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.784325 1 O s 24 -2.362199 1 O dxx
14 -2.044584 1 O s 27 -1.917874 1 O dyy
29 -1.919664 1 O dzz 32 0.979711 2 H s
30 0.768787 2 H s 31 -0.649935 2 H s
6 -0.537456 1 O s 2 -0.349605 1 O s
Vector 27 Occ=0.000000D+00 E= 3.678630D+00
MO Center= 8.1D-01, -3.2D-16, 1.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.089967 2 H py 38 -0.596672 2 H py
36 -0.576668 2 H pz 39 0.315681 2 H pz
25 -0.262606 1 O dxy 8 0.148474 1 O py
4 -0.142097 1 O py 26 0.138937 1 O dxz
16 0.120127 1 O py 9 -0.078553 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.689524D+00
MO Center= 8.1D-01, 2.6D-16, 4.1D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.090652 2 H pz 39 -0.595972 2 H pz
35 0.577031 2 H py 38 -0.315311 2 H py
26 -0.267202 1 O dxz 9 0.141367 1 O pz
25 -0.141368 1 O dxy 5 -0.137337 1 O pz
17 0.118489 1 O pz 8 0.074793 1 O py
Vector 29 Occ=0.000000D+00 E= 4.039217D+00
MO Center= 5.8D-01, -1.1D-17, -9.3D-18, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.316006 2 H s 34 1.248247 2 H px
31 -0.919684 2 H s 24 0.847089 1 O dxx
11 0.634596 1 O px 37 -0.602975 2 H px
14 -0.587551 1 O s 3 0.524108 1 O px
15 -0.484151 1 O px 10 -0.392314 1 O s
Vector 30 Occ=0.000000D+00 E= 4.837912D+00
MO Center= -1.1D-01, -1.8D-16, 1.1D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.340539 1 O py 4 -1.114559 1 O py
12 -0.783677 1 O py 9 -0.709240 1 O pz
5 0.589680 1 O pz 13 0.414620 1 O pz
16 0.261823 1 O py 35 -0.176813 2 H py
17 -0.138523 1 O pz 38 0.127707 2 H py
Vector 31 Occ=0.000000D+00 E= 4.901854D+00
MO Center= -1.1D-01, 3.4D-16, 8.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.339229 1 O pz 5 -1.115715 1 O pz
13 -0.778274 1 O pz 8 0.708547 1 O py
4 -0.590292 1 O py 12 -0.411762 1 O py
17 0.259934 1 O pz 36 -0.171727 2 H pz
16 0.137524 1 O py 39 0.124288 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.749146D+00
MO Center= 1.3D-01, -1.2D-17, 4.5D-18, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.954407 1 O px 31 -1.873551 2 H s
24 1.298373 1 O dxx 3 -1.217126 1 O px
34 0.922405 2 H px 37 0.700460 2 H px
10 0.671217 1 O s 30 -0.503980 2 H s
11 0.499075 1 O px 32 0.253235 2 H s
Vector 33 Occ=0.000000D+00 E= 6.598689D+00
MO Center= -1.1D-01, -3.0D-17, -9.3D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.608861 1 O dyz 28 -0.748224 1 O dyz
21 -0.580276 1 O dyy 23 0.514102 1 O dzz
27 0.271298 1 O dyy 29 -0.237659 1 O dzz
31 0.111652 2 H s 10 -0.103857 1 O s
11 -0.079436 1 O px 37 -0.060771 2 H px
Vector 34 Occ=0.000000D+00 E= 6.600235D+00
MO Center= -1.1D-01, -4.9D-16, 3.1D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095789 1 O dyz 21 0.805473 1 O dyy
23 -0.805459 1 O dzz 28 -0.509592 1 O dyz
27 -0.374582 1 O dyy 29 0.374575 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.745961D+00
MO Center= -1.1D-01, 1.5D-16, -6.7D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751334 1 O dxy 25 -1.010049 1 O dxy
20 -0.926578 1 O dxz 26 0.534387 1 O dxz
38 0.237228 2 H py 12 -0.140793 1 O py
39 -0.125510 2 H pz 13 0.074489 1 O pz
8 0.027358 1 O py
Vector 36 Occ=0.000000D+00 E= 6.806711D+00
MO Center= -1.1D-01, 3.7D-17, 6.3D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751420 1 O dxz 26 -1.006046 1 O dxz
19 0.926624 1 O dxy 25 -0.532269 1 O dxy
39 0.235477 2 H pz 13 -0.140062 1 O pz
38 0.124584 2 H py 12 -0.074103 1 O py
9 0.027183 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.275643D+00
MO Center= -9.2D-02, 5.6D-18, -2.4D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.525978 1 O s 31 -2.090079 2 H s
11 1.463005 1 O px 18 -1.196698 1 O dxx
37 1.075468 2 H px 24 0.821493 1 O dxx
29 -0.634739 1 O dzz 27 -0.610163 1 O dyy
23 0.599918 1 O dzz 21 0.545758 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.726851D+01
MO Center= -1.1D-01, -6.3D-19, 2.0D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.108219 1 O s 10 4.357561 1 O s
21 -3.288181 1 O dyy 23 -3.289715 1 O dzz
18 -3.270578 1 O dxx 27 -2.373301 1 O dyy
29 -2.372555 1 O dzz 24 -2.341885 1 O dxx
2 -1.981760 1 O s 14 -1.087629 1 O s
Vector 39 Occ=0.000000D+00 E= 6.518777D+01
MO Center= -1.1D-01, 5.7D-18, -4.6D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.400313 1 O s 2 -4.186464 1 O s
10 4.019569 1 O s 1 2.680141 1 O s
21 -2.191914 1 O dyy 23 -2.191891 1 O dzz
18 -2.179664 1 O dxx 24 -1.985506 1 O dxx
27 -1.991843 1 O dyy 29 -1.991813 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918743D+01
MO Center= -1.1D-01, 6.2D-19, -1.2D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552884 1 O s 2 0.464284 1 O s
Vector 2 Occ=1.000000D+00 E=-9.576696D-01
MO Center= 1.1D-01, -1.4D-15, -2.6D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.556135 1 O s 10 0.352321 1 O s
2 -0.183820 1 O s 1 -0.119502 1 O s
30 0.119773 2 H s 31 0.094717 2 H s
7 0.086465 1 O px 3 0.055405 1 O px
11 0.038101 1 O px 24 0.032788 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.631696D-01
MO Center= -6.7D-02, -1.0D-15, -2.3D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.356045 1 O px 10 -0.283463 1 O s
31 0.253745 2 H s 3 0.251205 1 O px
11 0.237285 1 O px 6 -0.216212 1 O s
30 0.167196 2 H s 32 0.122342 2 H s
14 -0.100430 1 O s 2 0.069542 1 O s
Vector 4 Occ=1.000000D+00 E=-3.292959D-01
MO Center= -8.2D-02, 7.6D-16, 1.3D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.389622 1 O pz 13 0.348214 1 O pz
5 0.270058 1 O pz 8 0.206141 1 O py
12 0.184232 1 O py 4 0.142883 1 O py
17 0.089495 1 O pz 16 0.047350 1 O py
39 0.031658 2 H pz 26 0.027831 1 O dxz
Vector 5 Occ=0.000000D+00 E=-1.857727D-01
MO Center= -7.7D-02, 2.4D-15, -1.3D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.358437 1 O py 12 0.350844 1 O py
4 0.245038 1 O py 9 -0.189641 1 O pz
13 -0.185625 1 O pz 16 0.158480 1 O py
5 -0.129644 1 O pz 17 -0.083848 1 O pz
38 0.039661 2 H py
Vector 6 Occ=0.000000D+00 E=-1.458047D-02
MO Center= 1.3D+00, 7.6D-16, -2.1D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.168457 2 H s 14 -0.779853 1 O s
32 0.565880 2 H s 15 -0.238220 1 O px
6 -0.171585 1 O s 7 -0.117079 1 O px
11 -0.104936 1 O px 3 -0.079734 1 O px
31 0.060673 2 H s 37 0.057478 2 H px
Vector 7 Occ=0.000000D+00 E= 1.268920D-01
MO Center= 6.1D-01, -1.2D-14, -2.9D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.845699 2 H s 14 -1.405921 1 O s
33 -1.157568 2 H s 11 -0.599285 1 O px
10 -0.454377 1 O s 15 -0.294420 1 O px
31 0.257988 2 H s 7 -0.210378 1 O px
3 -0.159132 1 O px 37 -0.085408 2 H px
Vector 8 Occ=0.000000D+00 E= 1.508862D-01
MO Center= -4.2D-01, -7.1D-15, -1.1D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.571506 2 H s 10 1.439715 1 O s
15 1.233482 1 O px 33 1.105974 2 H s
14 -0.850948 1 O s 11 -0.236673 1 O px
24 -0.197243 1 O dxx 27 -0.142834 1 O dyy
29 -0.141547 1 O dzz 37 -0.077045 2 H px
Vector 9 Occ=0.000000D+00 E= 1.515247D-01
MO Center= -9.6D-02, 1.0D-14, 1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.089761 1 O pz 16 0.576679 1 O py
13 -0.456233 1 O pz 12 -0.241434 1 O py
9 -0.127421 1 O pz 5 -0.123033 1 O pz
8 -0.067430 1 O py 4 -0.065108 1 O py
39 0.033454 2 H pz
Vector 10 Occ=0.000000D+00 E= 1.643997D-01
MO Center= -1.0D-01, 3.4D-15, -1.8D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.091344 1 O py 17 -0.577516 1 O pz
12 -0.508569 1 O py 13 0.269119 1 O pz
8 -0.149099 1 O py 4 -0.137533 1 O py
9 0.078899 1 O pz 5 0.072778 1 O pz
38 0.028106 2 H py
Vector 11 Occ=0.000000D+00 E= 2.086398D-01
MO Center= 1.8D-01, 3.8D-15, -1.8D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.586565 1 O s 32 -4.126254 2 H s
15 2.769137 1 O px 10 -1.824563 1 O s
33 -1.105269 2 H s 11 -0.341773 1 O px
31 0.335160 2 H s 27 0.198599 1 O dyy
29 0.198942 1 O dzz 6 0.160414 1 O s
Vector 12 Occ=0.000000D+00 E= 4.921992D-01
MO Center= 9.9D-01, -2.2D-16, 2.5D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.966181 2 H s 14 -2.355587 1 O s
31 -1.792038 2 H s 15 -1.490993 1 O px
33 -0.823652 2 H s 11 0.361581 1 O px
10 -0.357072 1 O s 37 -0.334730 2 H px
7 0.247768 1 O px 6 0.214722 1 O s
Vector 13 Occ=0.000000D+00 E= 6.682739D-01
MO Center= 7.4D-01, -9.9D-17, -2.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.064144 2 H pz 38 0.563124 2 H py
13 -0.345760 1 O pz 17 -0.190951 1 O pz
12 -0.182971 1 O py 9 -0.100653 1 O pz
16 -0.101046 1 O py 26 0.058274 1 O dxz
5 -0.053221 1 O pz 8 -0.053263 1 O py
Vector 14 Occ=0.000000D+00 E= 6.690237D-01
MO Center= 7.4D-01, 4.1D-16, -2.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.069343 2 H py 39 -0.565875 2 H pz
12 -0.376441 1 O py 13 0.199203 1 O pz
16 -0.176125 1 O py 8 -0.094954 1 O py
17 0.093203 1 O pz 25 0.052926 1 O dxy
4 -0.051508 1 O py 35 -0.050881 2 H py
Vector 15 Occ=0.000000D+00 E= 8.730574D-01
MO Center= -6.5D-01, 3.4D-16, -3.7D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.504509 1 O px 31 -3.233542 2 H s
10 2.731775 1 O s 37 1.739334 2 H px
15 -1.367455 1 O px 14 -0.962731 1 O s
32 0.631063 2 H s 7 -0.387366 1 O px
24 0.336832 1 O dxx 33 0.287101 2 H s
Vector 16 Occ=0.000000D+00 E= 9.057019D-01
MO Center= 1.2D-01, 1.2D-14, -5.1D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.512276 1 O s 14 -3.793711 1 O s
6 -2.480556 1 O s 31 -1.318728 2 H s
27 -1.176576 1 O dyy 29 -1.179437 1 O dzz
24 -1.156033 1 O dxx 32 1.130100 2 H s
11 0.941449 1 O px 15 -0.878536 1 O px
Vector 17 Occ=0.000000D+00 E= 1.001673D+00
MO Center= -1.8D-01, -4.8D-16, -5.3D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.528585 1 O pz 12 0.808821 1 O py
9 -0.731069 1 O pz 17 -0.684324 1 O pz
8 -0.386831 1 O py 16 -0.362096 1 O py
5 -0.231625 1 O pz 39 -0.180992 2 H pz
4 -0.122561 1 O py 38 -0.095769 2 H py
Vector 18 Occ=0.000000D+00 E= 1.025376D+00
MO Center= -1.7D-01, -1.2D-14, 6.1D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.507093 1 O py 13 -0.797451 1 O pz
8 -0.755568 1 O py 16 -0.674020 1 O py
9 0.399794 1 O pz 17 0.356646 1 O pz
4 -0.236745 1 O py 38 -0.164545 2 H py
5 0.125268 1 O pz 39 0.087066 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.280103D+00
MO Center= 8.0D-01, -1.2D-16, -1.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.339282 2 H s 10 2.289524 1 O s
37 2.286172 2 H px 31 -1.449755 2 H s
14 1.069398 1 O s 7 0.758168 1 O px
15 0.706444 1 O px 11 0.618611 1 O px
6 0.282421 1 O s 33 0.240856 2 H s
Vector 20 Occ=0.000000D+00 E= 1.472404D+00
MO Center= -1.1D-01, 1.5D-16, 2.8D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.972978 1 O dyz 27 0.714852 1 O dyy
29 -0.714854 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.478468D+00
MO Center= -1.1D-01, -3.0D-16, 4.2D-18, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.430004 1 O dyz 27 -0.492839 1 O dyy
29 0.480341 1 O dzz 31 0.073681 2 H s
37 -0.051208 2 H px 11 -0.045373 1 O px
10 -0.039594 1 O s
Vector 22 Occ=0.000000D+00 E= 1.757606D+00
MO Center= 5.7D-02, -1.9D-17, -3.5D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.794193 1 O dxz 25 0.949244 1 O dxy
39 -0.762316 2 H pz 13 0.435768 1 O pz
38 -0.403315 2 H py 12 0.230549 1 O py
36 0.056019 2 H pz 9 -0.039894 1 O pz
35 0.029637 2 H py
Vector 23 Occ=0.000000D+00 E= 1.761622D+00
MO Center= 5.4D-02, 5.0D-18, 1.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.796503 1 O dxy 26 -0.950467 1 O dxz
38 -0.759122 2 H py 12 0.435534 1 O py
39 0.401625 2 H pz 13 -0.230426 1 O pz
35 0.056001 2 H py 8 -0.041053 1 O py
36 -0.029628 2 H pz
Vector 24 Occ=0.000000D+00 E= 2.187448D+00
MO Center= 1.4D-01, 6.4D-17, 2.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.046397 2 H s 10 -5.529793 1 O s
11 -3.814210 1 O px 37 -2.754994 2 H px
32 -1.938382 2 H s 14 1.578907 1 O s
24 -1.527482 1 O dxx 15 1.077969 1 O px
30 -0.852536 2 H s 27 0.645270 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.538191D+00
MO Center= 4.2D-01, -2.4D-17, -4.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.996625 1 O s 27 -1.342676 1 O dyy
29 -1.341472 1 O dzz 30 -1.257741 2 H s
11 1.188566 1 O px 32 -1.148179 2 H s
37 0.650772 2 H px 6 -0.535271 1 O s
33 0.479689 2 H s 14 -0.467600 1 O s
Vector 26 Occ=0.000000D+00 E= 2.990898D+00
MO Center= -1.2D-01, 5.8D-16, -2.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.818394 1 O s 24 -2.369172 1 O dxx
14 -2.027306 1 O s 27 -1.940466 1 O dyy
29 -1.945133 1 O dzz 32 0.924050 2 H s
30 0.726995 2 H s 31 -0.597808 2 H s
6 -0.525028 1 O s 2 -0.355971 1 O s
Vector 27 Occ=0.000000D+00 E= 3.681550D+00
MO Center= 8.1D-01, -2.0D-16, 8.6D-17, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.091616 2 H py 38 -0.596607 2 H py
36 -0.577484 2 H pz 39 0.315615 2 H pz
25 -0.269118 1 O dxy 26 0.142368 1 O dxz
4 -0.131812 1 O py 8 0.131148 1 O py
16 0.116551 1 O py 5 0.069730 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.683855D+00
MO Center= 8.1D-01, -9.8D-17, -1.8D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.091070 2 H pz 39 -0.596432 2 H pz
35 0.577194 2 H py 38 -0.315523 2 H py
26 -0.268875 1 O dxz 25 -0.142240 1 O dxy
9 0.137558 1 O pz 5 -0.134897 1 O pz
17 0.117838 1 O pz 8 0.072772 1 O py
Vector 29 Occ=0.000000D+00 E= 4.043916D+00
MO Center= 5.8D-01, -1.8D-18, -1.2D-18, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.315834 2 H s 34 1.252270 2 H px
31 -0.919097 2 H s 24 0.840877 1 O dxx
11 0.630749 1 O px 37 -0.603241 2 H px
14 -0.591745 1 O s 3 0.520598 1 O px
15 -0.483057 1 O px 10 -0.374458 1 O s
Vector 30 Occ=0.000000D+00 E= 4.924101D+00
MO Center= -1.1D-01, 4.2D-16, 9.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.337963 1 O pz 5 -1.116507 1 O pz
13 -0.775592 1 O pz 8 0.708143 1 O py
4 -0.590934 1 O py 12 -0.410497 1 O py
17 0.259209 1 O pz 36 -0.169041 2 H pz
16 0.137191 1 O py 39 0.122519 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.952951D+00
MO Center= -1.1D-01, -7.4D-16, 3.9D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.331849 1 O py 4 -1.119989 1 O py
12 -0.769910 1 O py 9 -0.704908 1 O pz
5 0.592776 1 O pz 13 0.407490 1 O pz
16 0.257671 1 O py 35 -0.165295 2 H py
17 -0.136378 1 O pz 38 0.120099 2 H py
Vector 32 Occ=0.000000D+00 E= 5.773166D+00
MO Center= 1.3D-01, -3.9D-17, 4.3D-18, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.954543 1 O px 31 -1.866231 2 H s
24 1.294544 1 O dxx 3 -1.219113 1 O px
34 0.917715 2 H px 37 0.699160 2 H px
10 0.667220 1 O s 30 -0.503705 2 H s
11 0.496014 1 O px 32 0.250926 2 H s
Vector 33 Occ=0.000000D+00 E= 6.698718D+00
MO Center= -1.1D-01, 8.3D-17, 4.1D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095401 1 O dyz 21 0.805623 1 O dyy
23 -0.805638 1 O dzz 28 -0.504545 1 O dyz
27 -0.371071 1 O dyy 29 0.371080 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.713833D+00
MO Center= -1.1D-01, 2.5D-17, 3.6D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.610475 1 O dyz 28 -0.740890 1 O dyz
23 0.564639 1 O dzz 21 -0.530227 1 O dyy
29 -0.265895 1 O dzz 27 0.237791 1 O dyy
31 -0.067294 2 H s 10 0.066697 1 O s
11 0.047874 1 O px 18 -0.036619 1 O dxx
Vector 35 Occ=0.000000D+00 E= 6.824155D+00
MO Center= -1.1D-01, 1.0D-16, 2.0D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751452 1 O dxz 26 -1.004144 1 O dxz
19 0.926669 1 O dxy 25 -0.531278 1 O dxy
39 0.234788 2 H pz 13 -0.139806 1 O pz
38 0.124223 2 H py 12 -0.073970 1 O py
9 0.027087 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.848119D+00
MO Center= -1.1D-01, -4.3D-17, 2.9D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751529 1 O dxy 25 -1.000269 1 O dxy
20 -0.926709 1 O dxz 26 0.529228 1 O dxz
38 0.233908 2 H py 12 -0.139236 1 O py
39 -0.123757 2 H pz 13 0.073668 1 O pz
8 0.026711 1 O py
Vector 37 Occ=0.000000D+00 E= 7.319271D+00
MO Center= -9.3D-02, 1.1D-17, -2.6D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.542363 1 O s 31 -2.084112 2 H s
11 1.457910 1 O px 18 -1.200834 1 O dxx
37 1.069407 2 H px 24 0.808997 1 O dxx
27 -0.639333 1 O dyy 29 -0.625016 1 O dzz
21 0.587714 1 O dyy 23 0.554116 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.731508D+01
MO Center= -1.1D-01, 2.5D-19, 7.0D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.107623 1 O s 10 4.354342 1 O s
21 -3.289248 1 O dyy 23 -3.289354 1 O dzz
18 -3.269546 1 O dxx 27 -2.371896 1 O dyy
29 -2.371765 1 O dzz 24 -2.341873 1 O dxx
2 -1.981222 1 O s 14 -1.087044 1 O s
Vector 39 Occ=0.000000D+00 E= 6.520799D+01
MO Center= -1.1D-01, 1.0D-18, 3.6D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.400788 1 O s 2 -4.186617 1 O s
10 4.019346 1 O s 1 2.680054 1 O s
21 -2.191978 1 O dyy 23 -2.192026 1 O dzz
18 -2.179808 1 O dxx 24 -1.985560 1 O dxx
27 -1.991830 1 O dyy 29 -1.991822 1 O dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 8 9
overlap 1.000 0.999 0.999 0.988 1.000 0.999 0.999 0.989 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 0.999 1.000 0.999 0.999 0.997 1.000 0.998 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 27 28 29 31
overlap 0.997 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
center of mass
--------------
x = -0.10626664 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.242622338727 0.000000000000
0.000000000000 0.000000000000 3.242622338727
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.677650 0.482461 0.288800 -0.093610
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 -3.528621 -3.430297 -3.139453 3.041129
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 -4.363107 -2.682525 -1.680582 0.000000
2 0 1 1 -0.423560 -0.022668 -0.400892 0.000000
2 0 0 2 -4.939573 -2.713377 -2.226196 0.000000
Line search:
step= 1.00 grad=-2.6D-04 hess= 1.8D-04 energy= -75.765130 mode=downhill
new step= 0.70 predicted energy= -75.765147
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 O 8.0000 -0.11209448 0.00000000 0.00000000
2 H 1.0000 0.86225493 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 4.3448663812
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0651973088 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
Time after variat. SCF: 2.1
Time prior to 1st pass: 2.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257404
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.7651408296 -8.01D+01 4.69D-05 1.40D-05 2.2
4.54D-05 1.44D-05
d= 0,ls=0.0,diis 2 -75.7651452430 -4.41D-06 1.96D-05 1.77D-06 2.3
1.81D-05 1.28D-06
d= 0,ls=0.0,diis 3 -75.7651453899 -1.47D-07 9.31D-06 1.19D-06 2.4
9.46D-06 9.57D-07
Total DFT energy = -75.765145389905
One electron energy = -112.597405540881
Coulomb energy = 41.374305068659
Exchange-Corr. energy = -8.886911298892
Nuclear repulsion energy = 4.344866381208
Numeric. integr. density = 8.999999742613
Total iterative time = 0.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921280D+01
MO Center= -1.1D-01, 5.4D-19, -5.2D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552307 1 O s 2 0.463759 1 O s
Vector 2 Occ=1.000000D+00 E=-1.029800D+00
MO Center= 8.2D-02, 9.0D-16, -8.3D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.584613 1 O s 10 0.349274 1 O s
2 -0.190145 1 O s 1 -0.123400 1 O s
30 0.107662 2 H s 7 0.082637 1 O px
31 0.074414 2 H s 3 0.051413 1 O px
11 0.037183 1 O px 24 0.025901 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.897143D-01
MO Center= -4.9D-02, 1.8D-15, -1.1D-15, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.370726 1 O px 3 0.259327 1 O px
10 -0.259616 1 O s 11 0.241747 1 O px
31 0.241410 2 H s 6 -0.204801 1 O s
30 0.163893 2 H s 32 0.120596 2 H s
14 -0.093360 1 O s 2 0.064256 1 O s
Vector 4 Occ=1.000000D+00 E=-4.286625D-01
MO Center= -8.5D-02, -3.3D-15, 2.0D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.416323 1 O py 12 0.338631 1 O py
4 0.282491 1 O py 9 -0.220274 1 O pz
13 -0.179168 1 O pz 5 -0.149464 1 O pz
16 0.047038 1 O py 25 0.032642 1 O dxy
Vector 5 Occ=1.000000D+00 E=-3.563963D-01
MO Center= -8.2D-02, 3.8D-16, 5.4D-16, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.399008 1 O pz 13 0.344418 1 O pz
5 0.275164 1 O pz 8 0.211113 1 O py
12 0.182230 1 O py 4 0.145588 1 O py
17 0.074840 1 O pz 16 0.039597 1 O py
26 0.030114 1 O dxz 39 0.028376 2 H pz
Vector 6 Occ=0.000000D+00 E=-1.761329D-02
MO Center= 1.2D+00, 2.8D-15, -1.4D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.131435 2 H s 14 -0.725964 1 O s
32 0.560966 2 H s 15 -0.223233 1 O px
6 -0.178868 1 O s 7 -0.120548 1 O px
11 -0.104977 1 O px 3 -0.081032 1 O px
31 0.072325 2 H s 37 0.056851 2 H px
Vector 7 Occ=0.000000D+00 E= 1.231883D-01
MO Center= 5.9D-01, 2.8D-14, -8.2D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.770021 2 H s 14 -1.350688 1 O s
33 -1.165637 2 H s 11 -0.598650 1 O px
10 -0.468595 1 O s 31 0.288495 2 H s
15 -0.254227 1 O px 7 -0.210660 1 O px
3 -0.157024 1 O px 37 -0.092484 2 H px
Vector 8 Occ=0.000000D+00 E= 1.397980D-01
MO Center= -9.0D-02, -2.4D-14, 1.3D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.075381 1 O py 17 -0.568977 1 O pz
12 -0.402060 1 O py 13 0.212727 1 O pz
8 -0.122516 1 O py 4 -0.113412 1 O py
9 0.064822 1 O pz 5 0.060006 1 O pz
38 0.038596 2 H py
Vector 9 Occ=0.000000D+00 E= 1.472972D-01
MO Center= -3.0D-01, -3.0D-14, -4.5D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.455434 1 O s 32 -1.405519 2 H s
33 1.167871 2 H s 15 1.116970 1 O px
14 -1.060803 1 O s 11 -0.222279 1 O px
24 -0.199162 1 O dxx 29 -0.144094 1 O dzz
27 -0.141953 1 O dyy 37 -0.072637 2 H px
Vector 10 Occ=0.000000D+00 E= 1.487234D-01
MO Center= -9.3D-02, 2.0D-14, 3.8D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.086899 1 O pz 16 0.575072 1 O py
13 -0.440471 1 O pz 12 -0.233050 1 O py
9 -0.123920 1 O pz 5 -0.119478 1 O pz
8 -0.065565 1 O py 4 -0.063215 1 O py
39 0.034642 2 H pz
Vector 11 Occ=0.000000D+00 E= 2.051621D-01
MO Center= 1.1D-01, 4.2D-15, 3.8D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.576369 1 O s 32 -4.256770 2 H s
15 2.826011 1 O px 10 -1.689172 1 O s
33 -1.057341 2 H s 11 -0.326287 1 O px
31 0.318372 2 H s 27 0.186541 1 O dyy
29 0.183771 1 O dzz 6 0.139803 1 O s
Vector 12 Occ=0.000000D+00 E= 4.891129D-01
MO Center= 1.0D+00, -2.3D-16, 6.8D-18, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.006679 2 H s 14 -2.377496 1 O s
31 -1.805751 2 H s 15 -1.499856 1 O px
33 -0.830042 2 H s 10 -0.366181 1 O s
11 0.362030 1 O px 37 -0.322115 2 H px
7 0.246737 1 O px 6 0.214671 1 O s
Vector 13 Occ=0.000000D+00 E= 6.551157D-01
MO Center= 7.3D-01, -2.7D-16, 1.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.053654 2 H py 39 -0.557483 2 H pz
12 -0.315229 1 O py 16 -0.207073 1 O py
13 0.166786 1 O pz 17 0.109561 1 O pz
8 -0.105835 1 O py 25 0.083035 1 O dxy
9 0.055997 1 O pz 4 -0.053604 1 O py
Vector 14 Occ=0.000000D+00 E= 6.701664D-01
MO Center= 7.4D-01, -3.2D-16, -6.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.063700 2 H pz 38 0.562798 2 H py
13 -0.339107 1 O pz 17 -0.194484 1 O pz
12 -0.179420 1 O py 9 -0.103249 1 O pz
16 -0.102901 1 O py 26 0.063095 1 O dxz
8 -0.054628 1 O py 5 -0.053701 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.622116D-01
MO Center= -6.0D-01, 4.8D-17, 4.0D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.555712 1 O px 31 -3.313252 2 H s
10 3.224636 1 O s 37 1.734277 2 H px
15 -1.439970 1 O px 14 -1.247650 1 O s
32 0.735160 2 H s 7 -0.386077 1 O px
33 0.349539 2 H s 24 0.252498 1 O dxx
Vector 16 Occ=0.000000D+00 E= 8.869462D-01
MO Center= 7.3D-02, -5.7D-16, -5.7D-16, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.290263 1 O s 14 -3.774925 1 O s
6 -2.472073 1 O s 29 -1.166393 1 O dzz
24 -1.158662 1 O dxx 27 -1.152150 1 O dyy
32 1.123991 2 H s 31 -1.111587 2 H s
33 0.850927 2 H s 15 -0.798309 1 O px
Vector 17 Occ=0.000000D+00 E= 9.495692D-01
MO Center= -1.8D-01, 5.6D-16, 9.7D-17, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.549774 1 O py 13 -0.819977 1 O pz
8 -0.709640 1 O py 16 -0.704827 1 O py
9 0.375467 1 O pz 17 0.372920 1 O pz
4 -0.226927 1 O py 38 -0.197971 2 H py
5 0.120066 1 O pz 39 0.104745 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.892307D-01
MO Center= -1.8D-01, 9.7D-18, -3.5D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.536331 1 O pz 12 0.812864 1 O py
9 -0.723423 1 O pz 17 -0.689213 1 O pz
8 -0.382759 1 O py 16 -0.364659 1 O py
5 -0.230042 1 O pz 39 -0.187559 2 H pz
4 -0.121714 1 O py 38 -0.099237 2 H py
Vector 19 Occ=0.000000D+00 E= 1.274194D+00
MO Center= 8.1D-01, 2.5D-16, -8.3D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.357139 2 H s 10 2.297009 1 O s
37 2.297225 2 H px 31 -1.464473 2 H s
14 1.079263 1 O s 7 0.748375 1 O px
15 0.704768 1 O px 11 0.629495 1 O px
6 0.285715 1 O s 33 0.243140 2 H s
Vector 20 Occ=0.000000D+00 E= 1.419243D+00
MO Center= -1.1D-01, -2.9D-16, -9.4D-17, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970667 1 O dyz 27 0.712906 1 O dyy
29 -0.712927 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.420066D+00
MO Center= -1.1D-01, -2.1D-16, 1.4D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.422931 1 O dyz 27 -0.534129 1 O dyy
10 0.463308 1 O s 29 0.434565 1 O dzz
31 -0.287770 2 H s 37 0.206183 2 H px
11 0.184514 1 O px 14 -0.062858 1 O s
32 -0.057530 2 H s 7 0.041822 1 O px
Vector 22 Occ=0.000000D+00 E= 1.714211D+00
MO Center= 6.8D-02, 2.8D-16, -4.9D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.794147 1 O dxy 26 -0.949273 1 O dxz
38 -0.779520 2 H py 12 0.442033 1 O py
39 0.412440 2 H pz 13 -0.233877 1 O pz
35 0.052248 2 H py 8 -0.036635 1 O py
36 -0.027644 2 H pz
Vector 23 Occ=0.000000D+00 E= 1.752373D+00
MO Center= 6.1D-02, -5.9D-17, -3.2D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.796526 1 O dxz 25 0.950532 1 O dxy
39 -0.770018 2 H pz 13 0.440144 1 O pz
38 -0.407412 2 H py 12 0.232877 1 O py
36 0.054771 2 H pz 9 -0.038450 1 O pz
35 0.028979 2 H py
Vector 24 Occ=0.000000D+00 E= 2.173812D+00
MO Center= 1.1D-01, -1.8D-16, 1.6D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.123981 2 H s 10 -5.646611 1 O s
11 -3.879787 1 O px 37 -2.795185 2 H px
32 -1.922189 2 H s 14 1.601599 1 O s
24 -1.550285 1 O dxx 15 1.089919 1 O px
30 -0.809319 2 H s 29 0.666673 1 O dzz
Vector 25 Occ=0.000000D+00 E= 2.528688D+00
MO Center= 4.4D-01, 2.2D-16, 3.4D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.093013 1 O s 29 -1.400585 1 O dzz
27 -1.386759 1 O dyy 30 -1.258369 2 H s
32 -1.165132 2 H s 11 1.102941 1 O px
37 0.583625 2 H px 6 -0.545461 1 O s
14 -0.504117 1 O s 33 0.492318 2 H s
Vector 26 Occ=0.000000D+00 E= 2.959698D+00
MO Center= -1.1D-01, 9.8D-17, -1.7D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.756146 1 O s 24 -2.371355 1 O dxx
14 -2.044816 1 O s 27 -1.909374 1 O dyy
29 -1.911110 1 O dzz 32 0.982292 2 H s
30 0.778196 2 H s 31 -0.630723 2 H s
6 -0.538180 1 O s 2 -0.348467 1 O s
Vector 27 Occ=0.000000D+00 E= 3.678453D+00
MO Center= 8.1D-01, -2.5D-16, 1.2D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.090056 2 H py 38 -0.594852 2 H py
36 -0.576743 2 H pz 39 0.314732 2 H pz
25 -0.269503 1 O dxy 8 0.148774 1 O py
4 -0.143759 1 O py 26 0.142592 1 O dxz
16 0.120049 1 O py 9 -0.078716 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.689502D+00
MO Center= 8.1D-01, 9.7D-17, 1.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.090761 2 H pz 39 -0.594146 2 H pz
35 0.577115 2 H py 38 -0.314359 2 H py
26 -0.274106 1 O dxz 25 -0.145028 1 O dxy
9 0.141600 1 O pz 5 -0.138970 1 O pz
17 0.118399 1 O pz 8 0.074920 1 O py
Vector 29 Occ=0.000000D+00 E= 4.047606D+00
MO Center= 5.8D-01, -2.3D-17, 1.6D-17, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324350 2 H s 34 1.251583 2 H px
31 -0.929804 2 H s 24 0.844523 1 O dxx
11 0.636150 1 O px 14 -0.598566 1 O s
37 -0.600988 2 H px 3 0.521887 1 O px
15 -0.485515 1 O px 10 -0.369126 1 O s
Vector 30 Occ=0.000000D+00 E= 4.838635D+00
MO Center= -1.0D-01, -5.3D-16, 1.4D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.340542 1 O py 4 -1.114377 1 O py
12 -0.783663 1 O py 9 -0.709274 1 O pz
5 0.589611 1 O pz 13 0.414632 1 O pz
16 0.261700 1 O py 35 -0.179357 2 H py
17 -0.138464 1 O pz 38 0.128429 2 H py
Vector 31 Occ=0.000000D+00 E= 4.902570D+00
MO Center= -1.0D-01, 2.4D-16, 3.9D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.339243 1 O pz 5 -1.115543 1 O pz
13 -0.778261 1 O pz 8 0.708587 1 O py
4 -0.590229 1 O py 12 -0.411774 1 O py
17 0.259815 1 O pz 36 -0.174234 2 H pz
16 0.137467 1 O py 39 0.124996 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.757990D+00
MO Center= 1.3D-01, -9.3D-18, 6.8D-18, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972141 1 O px 31 -1.934891 2 H s
24 1.317731 1 O dxx 3 -1.219073 1 O px
34 0.924107 2 H px 37 0.729170 2 H px
10 0.722159 1 O s 11 0.533128 1 O px
30 -0.518579 2 H s 32 0.257513 2 H s
Vector 33 Occ=0.000000D+00 E= 6.598625D+00
MO Center= -1.1D-01, -3.7D-17, 5.6D-18, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.608928 1 O dyz 28 -0.748248 1 O dyz
21 -0.579913 1 O dyy 23 0.514455 1 O dzz
27 0.270797 1 O dyy 29 -0.238150 1 O dzz
31 0.110618 2 H s 10 -0.103014 1 O s
11 -0.078644 1 O px 37 -0.060202 2 H px
Vector 34 Occ=0.000000D+00 E= 6.600148D+00
MO Center= -1.1D-01, -1.1D-16, 6.0D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095751 1 O dyz 21 0.805486 1 O dyy
23 -0.805473 1 O dzz 28 -0.509569 1 O dyz
27 -0.374584 1 O dyy 29 0.374578 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.747317D+00
MO Center= -1.1D-01, 4.1D-17, 3.6D-18, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751518 1 O dxy 25 -1.011949 1 O dxy
20 -0.926719 1 O dxz 26 0.535417 1 O dxz
38 0.240245 2 H py 12 -0.142822 1 O py
39 -0.127112 2 H pz 13 0.075566 1 O pz
8 0.027351 1 O py
Vector 36 Occ=0.000000D+00 E= 6.808056D+00
MO Center= -1.1D-01, 9.6D-18, 1.8D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751607 1 O dxz 26 -1.007941 1 O dxz
19 0.926766 1 O dxy 25 -0.533296 1 O dxy
39 0.238469 2 H pz 13 -0.142077 1 O pz
38 0.126173 2 H py 12 -0.075172 1 O py
9 0.027174 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.281970D+00
MO Center= -8.8D-02, 2.9D-18, -6.7D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.539101 1 O s 31 -2.100142 2 H s
11 1.465976 1 O px 18 -1.196985 1 O dxx
37 1.077788 2 H px 24 0.813212 1 O dxx
29 -0.632370 1 O dzz 27 -0.608067 1 O dyy
23 0.598958 1 O dzz 21 0.545388 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.727034D+01
MO Center= -1.1D-01, -1.1D-18, 1.9D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.109087 1 O s 10 4.357046 1 O s
21 -3.288658 1 O dyy 23 -3.290193 1 O dzz
18 -3.270191 1 O dxx 27 -2.373655 1 O dyy
29 -2.372909 1 O dzz 24 -2.340473 1 O dxx
2 -1.981844 1 O s 14 -1.088830 1 O s
Vector 39 Occ=0.000000D+00 E= 6.519847D+01
MO Center= -1.1D-01, 3.7D-19, -1.1D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.402877 1 O s 2 -4.187338 1 O s
10 4.019549 1 O s 1 2.680329 1 O s
21 -2.193016 1 O dyy 23 -2.192994 1 O dzz
18 -2.180241 1 O dxx 24 -1.984310 1 O dxx
27 -1.992790 1 O dyy 29 -1.992760 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918720D+01
MO Center= -1.1D-01, 1.0D-18, -1.5D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552884 1 O s 2 0.464279 1 O s
Vector 2 Occ=1.000000D+00 E=-9.589451D-01
MO Center= 1.1D-01, 3.3D-16, 2.8D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.555513 1 O s 10 0.351439 1 O s
2 -0.183670 1 O s 30 0.120838 2 H s
1 -0.119414 1 O s 31 0.095104 2 H s
7 0.087086 1 O px 3 0.055970 1 O px
11 0.038164 1 O px 24 0.032629 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.637502D-01
MO Center= -6.8D-02, -1.5D-16, 2.4D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.356054 1 O px 10 -0.285087 1 O s
31 0.253851 2 H s 3 0.251470 1 O px
11 0.236582 1 O px 6 -0.217274 1 O s
30 0.167297 2 H s 32 0.121589 2 H s
14 -0.100698 1 O s 2 0.069833 1 O s
Vector 4 Occ=1.000000D+00 E=-3.295135D-01
MO Center= -8.0D-02, -5.2D-16, -1.1D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.389623 1 O pz 13 0.348072 1 O pz
5 0.270028 1 O pz 8 0.206151 1 O py
12 0.184166 1 O py 4 0.142874 1 O py
17 0.089428 1 O pz 16 0.047317 1 O py
39 0.031737 2 H pz 26 0.027882 1 O dxz
Vector 5 Occ=0.000000D+00 E=-1.859854D-01
MO Center= -7.5D-02, 6.2D-16, -3.3D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.358450 1 O py 12 0.350719 1 O py
4 0.245027 1 O py 9 -0.189657 1 O pz
13 -0.185568 1 O pz 16 0.158339 1 O py
5 -0.129644 1 O pz 17 -0.083778 1 O pz
38 0.039728 2 H py
Vector 6 Occ=0.000000D+00 E=-1.422114D-02
MO Center= 1.3D+00, 6.1D-16, 1.2D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.173887 2 H s 14 -0.782223 1 O s
32 0.562722 2 H s 15 -0.236826 1 O px
6 -0.171433 1 O s 7 -0.115398 1 O px
11 -0.102720 1 O px 3 -0.078601 1 O px
31 0.058286 2 H s 37 0.057389 2 H px
Vector 7 Occ=0.000000D+00 E= 1.277467D-01
MO Center= 5.8D-01, 2.8D-15, -1.2D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.829895 2 H s 14 -1.429501 1 O s
33 -1.133548 2 H s 11 -0.608086 1 O px
10 -0.439921 1 O s 15 -0.268387 1 O px
31 0.261239 2 H s 7 -0.209878 1 O px
3 -0.158930 1 O px 37 -0.089437 2 H px
Vector 8 Occ=0.000000D+00 E= 1.512443D-01
MO Center= -3.8D-01, 2.2D-13, 4.1D-13, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.658835 2 H s 10 -1.447249 1 O s
15 -1.251299 1 O px 33 -1.128108 2 H s
14 0.796702 1 O s 11 0.226171 1 O px
24 0.197887 1 O dxx 27 0.143236 1 O dyy
29 0.141926 1 O dzz 37 0.076515 2 H px
Vector 9 Occ=0.000000D+00 E= 1.515155D-01
MO Center= -9.4D-02, -2.1D-13, -4.0D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.089812 1 O pz 16 0.576733 1 O py
13 -0.456292 1 O pz 12 -0.241477 1 O py
9 -0.127414 1 O pz 5 -0.122983 1 O pz
8 -0.067429 1 O py 4 -0.065085 1 O py
39 0.033473 2 H pz
Vector 10 Occ=0.000000D+00 E= 1.643851D-01
MO Center= -9.8D-02, -4.4D-15, 2.3D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.091403 1 O py 17 -0.577574 1 O pz
12 -0.508556 1 O py 13 0.269125 1 O pz
8 -0.149066 1 O py 4 -0.137463 1 O py
9 0.078885 1 O pz 5 0.072744 1 O pz
38 0.028113 2 H py
Vector 11 Occ=0.000000D+00 E= 2.085461D-01
MO Center= 1.9D-01, -1.3D-15, 2.9D-16, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.629723 1 O s 32 -4.167505 2 H s
15 2.777443 1 O px 10 -1.823695 1 O s
33 -1.110061 2 H s 11 -0.338714 1 O px
31 0.338754 2 H s 27 0.198228 1 O dyy
29 0.198575 1 O dzz 6 0.159477 1 O s
Vector 12 Occ=0.000000D+00 E= 4.946941D-01
MO Center= 9.9D-01, -4.2D-17, 1.2D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.988180 2 H s 14 -2.387599 1 O s
31 -1.798863 2 H s 15 -1.500413 1 O px
33 -0.815078 2 H s 11 0.367831 1 O px
10 -0.349606 1 O s 37 -0.338582 2 H px
7 0.248810 1 O px 6 0.214851 1 O s
Vector 13 Occ=0.000000D+00 E= 6.692574D-01
MO Center= 7.4D-01, -4.1D-17, -8.4D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.066820 2 H pz 38 0.564564 2 H py
13 -0.351886 1 O pz 17 -0.188738 1 O pz
12 -0.186220 1 O py 9 -0.100778 1 O pz
16 -0.099880 1 O py 26 0.057128 1 O dxz
5 -0.053163 1 O pz 8 -0.053332 1 O py
Vector 14 Occ=0.000000D+00 E= 6.700183D-01
MO Center= 7.4D-01, -3.5D-16, 1.7D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.072035 2 H py 39 -0.567323 2 H pz
12 -0.382613 1 O py 13 0.202478 1 O pz
16 -0.173889 1 O py 8 -0.095035 1 O py
17 0.092024 1 O pz 25 0.051767 1 O dxy
4 -0.051428 1 O py 35 -0.050862 2 H py
Vector 15 Occ=0.000000D+00 E= 8.713902D-01
MO Center= -6.3D-01, 2.5D-16, -1.9D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.538253 1 O px 31 -3.299640 2 H s
10 2.906513 1 O s 37 1.751335 2 H px
15 -1.390784 1 O px 14 -1.052631 1 O s
32 0.666987 2 H s 7 -0.383410 1 O px
24 0.319889 1 O dxx 33 0.305906 2 H s
Vector 16 Occ=0.000000D+00 E= 9.056925D-01
MO Center= 1.1D-01, -4.0D-15, 5.5D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.461590 1 O s 14 -3.785273 1 O s
6 -2.481695 1 O s 31 -1.259264 2 H s
27 -1.175958 1 O dyy 29 -1.178913 1 O dzz
24 -1.162191 1 O dxx 32 1.123501 2 H s
11 0.871379 1 O px 33 0.859144 2 H s
Vector 17 Occ=0.000000D+00 E= 1.001451D+00
MO Center= -1.8D-01, -2.0D-15, -3.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.529201 1 O pz 12 0.809185 1 O py
9 -0.731045 1 O pz 17 -0.684767 1 O pz
8 -0.386837 1 O py 16 -0.362347 1 O py
5 -0.231629 1 O pz 39 -0.180596 2 H pz
4 -0.122568 1 O py 38 -0.095564 2 H py
Vector 18 Occ=0.000000D+00 E= 1.025154D+00
MO Center= -1.7D-01, 7.0D-15, -3.2D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.507608 1 O py 13 -0.797760 1 O pz
8 -0.755548 1 O py 16 -0.674439 1 O py
9 0.399802 1 O pz 17 0.356884 1 O pz
4 -0.236748 1 O py 38 -0.164073 2 H py
5 0.125276 1 O pz 39 0.086820 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.284175D+00
MO Center= 8.0D-01, 2.8D-16, -1.2D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.341785 2 H s 10 2.304638 1 O s
37 2.300528 2 H px 31 -1.485682 2 H s
14 1.074231 1 O s 7 0.760658 1 O px
15 0.703427 1 O px 11 0.631457 1 O px
6 0.294749 1 O s 33 0.239905 2 H s
Vector 20 Occ=0.000000D+00 E= 1.472177D+00
MO Center= -1.1D-01, -9.9D-17, -3.5D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.972922 1 O dyz 27 0.714874 1 O dyy
29 -0.714875 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.478241D+00
MO Center= -1.1D-01, -3.5D-16, 1.6D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.430041 1 O dyz 27 -0.492989 1 O dyy
29 0.480131 1 O dzz 31 0.075397 2 H s
37 -0.052250 2 H px 11 -0.045974 1 O px
10 -0.040893 1 O s
Vector 22 Occ=0.000000D+00 E= 1.759749D+00
MO Center= 5.9D-02, -2.8D-16, -5.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.797545 1 O dxz 25 0.951063 1 O dxy
39 -0.767374 2 H pz 13 0.440562 1 O pz
38 -0.406010 2 H py 12 0.233097 1 O py
36 0.055723 2 H pz 9 -0.039369 1 O pz
35 0.029482 2 H py
Vector 23 Occ=0.000000D+00 E= 1.763744D+00
MO Center= 5.6D-02, -2.3D-16, -5.4D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.799857 1 O dxy 26 -0.952286 1 O dxz
38 -0.764172 2 H py 12 0.440306 1 O py
39 0.404316 2 H pz 13 -0.232962 1 O pz
35 0.055700 2 H py 8 -0.040515 1 O py
36 -0.029470 2 H pz
Vector 24 Occ=0.000000D+00 E= 2.184982D+00
MO Center= 1.3D-01, 3.8D-16, -1.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.114524 2 H s 10 -5.568731 1 O s
11 -3.835751 1 O px 37 -2.765758 2 H px
32 -1.964838 2 H s 14 1.604323 1 O s
24 -1.532503 1 O dxx 15 1.088593 1 O px
30 -0.851619 2 H s 27 0.638242 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.541985D+00
MO Center= 4.2D-01, 4.7D-18, -9.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.043449 1 O s 27 -1.353351 1 O dyy
29 -1.352193 1 O dzz 30 -1.253883 2 H s
11 1.202025 1 O px 32 -1.138125 2 H s
37 0.656941 2 H px 6 -0.533711 1 O s
14 -0.479248 1 O s 33 0.480076 2 H s
Vector 26 Occ=0.000000D+00 E= 2.992390D+00
MO Center= -1.3D-01, -1.7D-16, 2.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.792958 1 O s 24 -2.378636 1 O dxx
14 -2.027795 1 O s 27 -1.932753 1 O dyy
29 -1.937409 1 O dzz 32 0.926107 2 H s
30 0.736149 2 H s 31 -0.579098 2 H s
6 -0.526126 1 O s 2 -0.354926 1 O s
Vector 27 Occ=0.000000D+00 E= 3.681624D+00
MO Center= 8.1D-01, 3.1D-16, -1.5D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.091750 2 H py 38 -0.594790 2 H py
36 -0.577580 2 H pz 39 0.314668 2 H pz
25 -0.276006 1 O dxy 26 0.146018 1 O dxz
4 -0.133389 1 O py 8 0.131251 1 O py
16 0.116432 1 O py 5 0.070567 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.683914D+00
MO Center= 8.1D-01, 2.5D-17, 3.8D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.091188 2 H pz 39 -0.594603 2 H pz
35 0.577282 2 H py 38 -0.314569 2 H py
26 -0.275782 1 O dxz 25 -0.145900 1 O dxy
9 0.137753 1 O pz 5 -0.136515 1 O pz
17 0.117739 1 O pz 8 0.072878 1 O py
Vector 29 Occ=0.000000D+00 E= 4.052479D+00
MO Center= 5.8D-01, -2.5D-18, 3.9D-18, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324158 2 H s 34 1.255568 2 H px
31 -0.928840 2 H s 24 0.837722 1 O dxx
11 0.632072 1 O px 14 -0.602967 1 O s
37 -0.601410 2 H px 3 0.518444 1 O px
15 -0.484410 1 O px 10 -0.350672 1 O s
Vector 30 Occ=0.000000D+00 E= 4.924812D+00
MO Center= -1.0D-01, -1.4D-16, -1.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.337982 1 O pz 5 -1.116341 1 O pz
13 -0.775580 1 O pz 8 0.708186 1 O py
4 -0.590873 1 O py 12 -0.410510 1 O py
17 0.259091 1 O pz 36 -0.171528 2 H pz
16 0.137135 1 O py 39 0.123219 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.953641D+00
MO Center= -1.0D-01, 2.3D-16, -5.2D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.331881 1 O py 4 -1.119832 1 O py
12 -0.769904 1 O py 9 -0.704958 1 O pz
5 0.592721 1 O pz 13 0.407506 1 O pz
16 0.257559 1 O py 35 -0.167732 2 H py
17 -0.136325 1 O pz 38 0.120782 2 H py
Vector 32 Occ=0.000000D+00 E= 5.782099D+00
MO Center= 1.2D-01, -9.2D-18, -1.0D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972217 1 O px 31 -1.927268 2 H s
24 1.313765 1 O dxx 3 -1.221011 1 O px
34 0.919533 2 H px 37 0.727639 2 H px
10 0.717944 1 O s 11 0.529876 1 O px
30 -0.518273 2 H s 32 0.255287 2 H s
Vector 33 Occ=0.000000D+00 E= 6.698633D+00
MO Center= -1.1D-01, -2.1D-16, -2.7D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095338 1 O dyz 21 0.805645 1 O dyy
23 -0.805659 1 O dzz 28 -0.504512 1 O dyz
27 -0.371078 1 O dyy 29 0.371087 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.713752D+00
MO Center= -1.1D-01, 2.8D-17, 2.7D-18, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.610535 1 O dyz 28 -0.740910 1 O dyz
23 0.564384 1 O dzz 21 -0.530430 1 O dyy
29 -0.265568 1 O dzz 27 0.238090 1 O dyy
31 -0.066649 2 H s 10 0.066142 1 O s
11 0.047373 1 O px 18 -0.036183 1 O dxx
Vector 35 Occ=0.000000D+00 E= 6.825477D+00
MO Center= -1.1D-01, -5.5D-17, -1.0D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751640 1 O dxz 26 -1.006039 1 O dxz
19 0.926811 1 O dxy 25 -0.532306 1 O dxy
39 0.237771 2 H pz 13 -0.141816 1 O pz
38 0.125807 2 H py 12 -0.075036 1 O py
9 0.027078 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.849404D+00
MO Center= -1.1D-01, 3.1D-18, -2.1D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751718 1 O dxy 25 -1.002163 1 O dxy
20 -0.926852 1 O dxz 26 0.530255 1 O dxz
38 0.236877 2 H py 12 -0.141237 1 O py
39 -0.125334 2 H pz 13 0.074730 1 O pz
8 0.026700 1 O py
Vector 37 Occ=0.000000D+00 E= 7.325492D+00
MO Center= -8.9D-02, -2.6D-18, 8.4D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.555474 1 O s 31 -2.094283 2 H s
11 1.460930 1 O px 18 -1.201136 1 O dxx
37 1.071740 2 H px 24 0.800856 1 O dxx
27 -0.637034 1 O dyy 29 -0.622889 1 O dzz
21 0.586853 1 O dyy 23 0.553638 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.731691D+01
MO Center= -1.1D-01, -1.7D-18, -2.6D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.108487 1 O s 10 4.353809 1 O s
21 -3.289725 1 O dyy 23 -3.289831 1 O dzz
18 -3.269156 1 O dxx 27 -2.372250 1 O dyy
29 -2.372118 1 O dzz 24 -2.340456 1 O dxx
2 -1.981304 1 O s 14 -1.088239 1 O s
Vector 39 Occ=0.000000D+00 E= 6.521868D+01
MO Center= -1.1D-01, 1.3D-18, 2.3D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.403355 1 O s 2 -4.187491 1 O s
10 4.019326 1 O s 1 2.680242 1 O s
21 -2.193081 1 O dyy 23 -2.193130 1 O dzz
18 -2.180385 1 O dxx 24 -1.984364 1 O dxx
27 -1.992778 1 O dyy 29 -1.992770 1 O dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 8 9
overlap 1.000 0.999 0.999 0.988 1.000 0.999 0.999 0.989 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 0.999 1.000 0.998 0.999 0.997 1.000 0.998 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 27 28 29 31
overlap 0.997 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.10268887 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.214217533458 0.000000000000
0.000000000000 0.000000000000 3.214217533458
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.676843 0.465324 0.276716 -0.065197
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 -3.529515 -3.417068 -3.126443 3.013996
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 -4.359768 -2.680865 -1.678904 0.000000
2 0 1 1 -0.423424 -0.022637 -0.400787 0.000000
2 0 0 2 -4.936001 -2.711672 -2.224329 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211828 0.000000 0.000000 -0.000006 0.000000 -0.000000
2 H 1.629426 0.000000 0.000000 0.000006 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.17 |
----------------------------------------
| WALL | 0.00 | 0.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -75.76514539 -8.8D-05 0.00001 0.00001 0.00538 0.00931 2.9
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 0.97435 0.00001
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=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
Time after variat. SCF: 2.9
Time prior to 1st pass: 2.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257404
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.7651457482 -8.01D+01 3.06D-06 1.91D-08 3.0
2.73D-06 1.25D-08
d= 0,ls=0.0,diis 2 -75.7651457474 8.10D-10 1.38D-06 2.08D-08 3.1
1.45D-06 1.73D-08
Total DFT energy = -75.765145747382
One electron energy = -112.601071749613
Coulomb energy = 41.378499400454
Exchange-Corr. energy = -8.887468509527
Nuclear repulsion energy = 4.344895111305
Numeric. integr. density = 8.999999742123
Total iterative time = 0.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921277D+01
MO Center= -1.1D-01, -1.4D-19, 4.2D-20, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552307 1 O s 2 0.463759 1 O s
Vector 2 Occ=1.000000D+00 E=-1.029806D+00
MO Center= 8.2D-02, 1.1D-15, -3.6D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.584593 1 O s 10 0.349256 1 O s
2 -0.190139 1 O s 1 -0.123397 1 O s
30 0.107678 2 H s 7 0.082665 1 O px
31 0.074433 2 H s 3 0.051429 1 O px
11 0.037196 1 O px 24 0.025902 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.897055D-01
MO Center= -4.9D-02, -2.1D-15, 9.0D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.370707 1 O px 3 0.259316 1 O px
10 -0.259666 1 O s 11 0.241725 1 O px
31 0.241440 2 H s 6 -0.204840 1 O s
30 0.163898 2 H s 32 0.120615 2 H s
14 -0.093384 1 O s 2 0.064270 1 O s
Vector 4 Occ=1.000000D+00 E=-4.286509D-01
MO Center= -8.5D-02, 9.3D-16, -4.4D-16, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.416316 1 O py 12 0.338631 1 O py
4 0.282485 1 O py 9 -0.220277 1 O pz
13 -0.179173 1 O pz 5 -0.149465 1 O pz
16 0.047043 1 O py 25 0.032656 1 O dxy
Vector 5 Occ=1.000000D+00 E=-3.563863D-01
MO Center= -8.2D-02, 4.7D-17, -1.0D-16, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.399001 1 O pz 13 0.344415 1 O pz
5 0.275158 1 O pz 8 0.211115 1 O py
12 0.182233 1 O py 4 0.145589 1 O py
17 0.074846 1 O pz 16 0.039602 1 O py
26 0.030127 1 O dxz 39 0.028384 2 H pz
Vector 6 Occ=0.000000D+00 E=-1.762263D-02
MO Center= 1.2D+00, -2.2D-15, 2.0D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.131371 2 H s 14 -0.726021 1 O s
32 0.561084 2 H s 15 -0.223217 1 O px
6 -0.178864 1 O s 7 -0.120567 1 O px
11 -0.105009 1 O px 3 -0.081045 1 O px
31 0.072339 2 H s 37 0.056855 2 H px
Vector 7 Occ=0.000000D+00 E= 1.231798D-01
MO Center= 5.9D-01, 1.1D-14, -1.2D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.770498 2 H s 14 -1.350272 1 O s
33 -1.166129 2 H s 11 -0.598563 1 O px
10 -0.469107 1 O s 31 0.288504 2 H s
15 -0.254642 1 O px 7 -0.210663 1 O px
3 -0.157021 1 O px 37 -0.092443 2 H px
Vector 8 Occ=0.000000D+00 E= 1.397984D-01
MO Center= -9.0D-02, -8.8D-16, 4.6D-16, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.075375 1 O py 17 -0.568990 1 O pz
12 -0.402073 1 O py 13 0.212740 1 O pz
8 -0.122518 1 O py 4 -0.113413 1 O py
9 0.064825 1 O pz 5 0.060008 1 O pz
38 0.038610 2 H py
Vector 9 Occ=0.000000D+00 E= 1.473040D-01
MO Center= -3.0D-01, 2.6D-15, 3.2D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.455347 1 O s 32 -1.404113 2 H s
33 1.167468 2 H s 15 1.116681 1 O px
14 -1.061705 1 O s 11 -0.222519 1 O px
24 -0.199175 1 O dxx 29 -0.144099 1 O dzz
27 -0.141958 1 O dyy 37 -0.072695 2 H px
Vector 10 Occ=0.000000D+00 E= 1.487240D-01
MO Center= -9.3D-02, -1.3D-14, -2.5D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.086893 1 O pz 16 0.575085 1 O py
13 -0.440483 1 O pz 12 -0.233064 1 O py
9 -0.123922 1 O pz 5 -0.119479 1 O pz
8 -0.065568 1 O py 4 -0.063217 1 O py
39 0.034655 2 H pz
Vector 11 Occ=0.000000D+00 E= 2.051601D-01
MO Center= 1.1D-01, 2.7D-15, 1.4D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.576330 1 O s 32 -4.256853 2 H s
15 2.826082 1 O px 10 -1.689097 1 O s
33 -1.057297 2 H s 11 -0.326304 1 O px
31 0.318384 2 H s 27 0.186531 1 O dyy
29 0.183761 1 O dzz 6 0.139800 1 O s
Vector 12 Occ=0.000000D+00 E= 4.890921D-01
MO Center= 1.0D+00, 5.3D-16, -2.7D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.006807 2 H s 14 -2.377559 1 O s
31 -1.805728 2 H s 15 -1.499916 1 O px
33 -0.830065 2 H s 10 -0.366249 1 O s
11 0.362032 1 O px 37 -0.322124 2 H px
7 0.246745 1 O px 6 0.214679 1 O s
Vector 13 Occ=0.000000D+00 E= 6.550902D-01
MO Center= 7.3D-01, 8.3D-17, -3.2D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.053654 2 H py 39 -0.557498 2 H pz
12 -0.315223 1 O py 16 -0.207087 1 O py
13 0.166787 1 O pz 17 0.109572 1 O pz
8 -0.105847 1 O py 25 0.083013 1 O dxy
9 0.056004 1 O pz 4 -0.053608 1 O py
Vector 14 Occ=0.000000D+00 E= 6.701408D-01
MO Center= 7.4D-01, 2.1D-16, 4.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.063699 2 H pz 38 0.562813 2 H py
13 -0.339101 1 O pz 17 -0.194498 1 O pz
12 -0.179421 1 O py 9 -0.103261 1 O pz
16 -0.102911 1 O py 26 0.063074 1 O dxz
8 -0.054636 1 O py 5 -0.053706 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.622230D-01
MO Center= -6.0D-01, 1.6D-16, -2.1D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.556157 1 O px 31 -3.313986 2 H s
10 3.228936 1 O s 37 1.734457 2 H px
15 -1.440413 1 O px 14 -1.249836 1 O s
32 0.735759 2 H s 7 -0.386034 1 O px
33 0.350050 2 H s 24 0.251847 1 O dxx
Vector 16 Occ=0.000000D+00 E= 8.869502D-01
MO Center= 7.3D-02, 1.5D-14, -1.0D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.288324 1 O s 14 -3.774267 1 O s
6 -2.472056 1 O s 29 -1.166354 1 O dzz
24 -1.158815 1 O dxx 27 -1.152121 1 O dyy
32 1.123681 2 H s 31 -1.109622 2 H s
33 0.850717 2 H s 15 -0.797515 1 O px
Vector 17 Occ=0.000000D+00 E= 9.495781D-01
MO Center= -1.8D-01, -1.8D-14, 9.4D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.549769 1 O py 13 -0.819997 1 O pz
8 -0.709640 1 O py 16 -0.704817 1 O py
9 0.375477 1 O pz 17 0.372925 1 O pz
4 -0.226925 1 O py 38 -0.197985 2 H py
5 0.120068 1 O pz 39 0.104756 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.892397D-01
MO Center= -1.8D-01, 8.1D-16, 2.1D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.536327 1 O pz 12 0.812885 1 O py
9 -0.723422 1 O pz 17 -0.689203 1 O pz
8 -0.382769 1 O py 16 -0.364664 1 O py
5 -0.230040 1 O pz 39 -0.187574 2 H pz
4 -0.121716 1 O py 38 -0.099247 2 H py
Vector 19 Occ=0.000000D+00 E= 1.274179D+00
MO Center= 8.1D-01, 9.2D-18, 1.6D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.357160 2 H s 10 2.297272 1 O s
37 2.297227 2 H px 31 -1.464514 2 H s
14 1.079191 1 O s 7 0.748398 1 O px
15 0.704778 1 O px 11 0.629482 1 O px
6 0.285644 1 O s 33 0.243163 2 H s
Vector 20 Occ=0.000000D+00 E= 1.419248D+00
MO Center= -1.1D-01, -1.7D-17, -9.6D-17, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970634 1 O dyz 27 0.712918 1 O dyy
29 -0.712938 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.420071D+00
MO Center= -1.1D-01, 1.6D-16, -8.5D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.422955 1 O dyz 27 -0.534116 1 O dyy
10 0.463301 1 O s 29 0.434546 1 O dzz
31 -0.287760 2 H s 37 0.206164 2 H px
11 0.184508 1 O px 14 -0.062869 1 O s
32 -0.057513 2 H s 7 0.041817 1 O px
Vector 22 Occ=0.000000D+00 E= 1.714219D+00
MO Center= 6.8D-02, -1.2D-16, 6.1D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.794141 1 O dxy 26 -0.949297 1 O dxz
38 -0.779514 2 H py 12 0.442021 1 O py
39 0.412448 2 H pz 13 -0.233877 1 O pz
35 0.052251 2 H py 8 -0.036631 1 O py
36 -0.027646 2 H pz
Vector 23 Occ=0.000000D+00 E= 1.752381D+00
MO Center= 6.1D-02, -1.8D-17, -1.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.796520 1 O dxz 25 0.950556 1 O dxy
39 -0.770012 2 H pz 13 0.440131 1 O pz
38 -0.407420 2 H py 12 0.232877 1 O py
36 0.054774 2 H pz 9 -0.038446 1 O pz
35 0.028981 2 H py
Vector 24 Occ=0.000000D+00 E= 2.173801D+00
MO Center= 1.1D-01, 4.4D-16, 4.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.124098 2 H s 10 -5.646528 1 O s
11 -3.879732 1 O px 37 -2.795155 2 H px
32 -1.922341 2 H s 14 1.601657 1 O s
24 -1.550222 1 O dxx 15 1.089938 1 O px
30 -0.809434 2 H s 29 0.666607 1 O dzz
Vector 25 Occ=0.000000D+00 E= 2.528671D+00
MO Center= 4.4D-01, 1.2D-17, -5.0D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.093289 1 O s 29 -1.400593 1 O dzz
27 -1.386766 1 O dyy 30 -1.258320 2 H s
32 -1.165020 2 H s 11 1.103227 1 O px
37 0.583828 2 H px 6 -0.545466 1 O s
14 -0.504178 1 O s 33 0.492309 2 H s
Vector 26 Occ=0.000000D+00 E= 2.959709D+00
MO Center= -1.1D-01, 2.3D-16, -2.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.756069 1 O s 24 -2.371395 1 O dxx
14 -2.044808 1 O s 27 -1.909387 1 O dyy
29 -1.911123 1 O dzz 32 0.982253 2 H s
30 0.778151 2 H s 31 -0.630537 2 H s
6 -0.538182 1 O s 2 -0.348472 1 O s
Vector 27 Occ=0.000000D+00 E= 3.678396D+00
MO Center= 8.1D-01, -1.9D-16, 1.2D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.090052 2 H py 38 -0.594848 2 H py
36 -0.576756 2 H pz 39 0.314740 2 H pz
25 -0.269519 1 O dxy 8 0.148760 1 O py
4 -0.143750 1 O py 26 0.142605 1 O dxz
16 0.120047 1 O py 9 -0.078710 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.689445D+00
MO Center= 8.1D-01, -8.7D-17, -1.3D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.090756 2 H pz 39 -0.594143 2 H pz
35 0.577129 2 H py 38 -0.314366 2 H py
26 -0.274123 1 O dxz 25 -0.145041 1 O dxy
9 0.141587 1 O pz 5 -0.138961 1 O pz
17 0.118396 1 O pz 8 0.074915 1 O py
Vector 29 Occ=0.000000D+00 E= 4.047584D+00
MO Center= 5.8D-01, -9.9D-18, 5.1D-18, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324364 2 H s 34 1.251603 2 H px
31 -0.929872 2 H s 24 0.844589 1 O dxx
11 0.636183 1 O px 14 -0.598561 1 O s
37 -0.600959 2 H px 3 0.521872 1 O px
15 -0.485518 1 O px 10 -0.369142 1 O s
Vector 30 Occ=0.000000D+00 E= 4.838653D+00
MO Center= -1.0D-01, -4.4D-16, 2.0D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.340534 1 O py 4 -1.114372 1 O py
12 -0.783657 1 O py 9 -0.709290 1 O pz
5 0.589625 1 O pz 13 0.414641 1 O pz
16 0.261698 1 O py 35 -0.179350 2 H py
17 -0.138467 1 O pz 38 0.128425 2 H py
Vector 31 Occ=0.000000D+00 E= 4.902587D+00
MO Center= -1.0D-01, -1.9D-16, -3.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.339234 1 O pz 5 -1.115538 1 O pz
13 -0.778256 1 O pz 8 0.708602 1 O py
4 -0.590242 1 O py 12 -0.411783 1 O py
17 0.259813 1 O pz 36 -0.174227 2 H pz
16 0.137470 1 O py 39 0.124993 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.758001D+00
MO Center= 1.3D-01, 1.1D-17, 9.4D-19, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972170 1 O px 31 -1.934960 2 H s
24 1.317733 1 O dxx 3 -1.219084 1 O px
34 0.924093 2 H px 37 0.729210 2 H px
10 0.722255 1 O s 11 0.533160 1 O px
30 -0.518594 2 H s 32 0.257509 2 H s
Vector 33 Occ=0.000000D+00 E= 6.598641D+00
MO Center= -1.1D-01, -4.0D-18, 5.4D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.608954 1 O dyz 28 -0.748259 1 O dyz
21 -0.579894 1 O dyy 23 0.514438 1 O dzz
27 0.270787 1 O dyy 29 -0.238142 1 O dzz
31 0.110616 2 H s 10 -0.103011 1 O s
11 -0.078642 1 O px 37 -0.060200 2 H px
Vector 34 Occ=0.000000D+00 E= 6.600165D+00
MO Center= -1.1D-01, 1.5D-16, 1.4D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095713 1 O dyz 21 0.805498 1 O dyy
23 -0.805486 1 O dzz 28 -0.509551 1 O dyz
27 -0.374590 1 O dyy 29 0.374584 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.747339D+00
MO Center= -1.1D-01, -1.3D-17, -5.1D-18, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751508 1 O dxy 25 -1.011944 1 O dxy
20 -0.926740 1 O dxz 26 0.535429 1 O dxz
38 0.240246 2 H py 12 -0.142822 1 O py
39 -0.127117 2 H pz 13 0.075569 1 O pz
8 0.027352 1 O py
Vector 36 Occ=0.000000D+00 E= 6.808077D+00
MO Center= -1.1D-01, -1.2D-17, -3.4D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751596 1 O dxz 26 -1.007936 1 O dxz
19 0.926787 1 O dxy 25 -0.533309 1 O dxy
39 0.238470 2 H pz 13 -0.142077 1 O pz
38 0.126177 2 H py 12 -0.075174 1 O py
9 0.027175 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.281996D+00
MO Center= -8.8D-02, -7.4D-18, -5.6D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.539116 1 O s 31 -2.100166 2 H s
11 1.465982 1 O px 18 -1.196987 1 O dxx
37 1.077791 2 H px 24 0.813210 1 O dxx
29 -0.632365 1 O dzz 27 -0.608063 1 O dyy
23 0.598956 1 O dzz 21 0.545390 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.727036D+01
MO Center= -1.1D-01, -4.3D-18, 1.3D-19, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.109089 1 O s 10 4.357047 1 O s
21 -3.288659 1 O dyy 23 -3.290194 1 O dzz
18 -3.270190 1 O dxx 27 -2.373657 1 O dyy
29 -2.372910 1 O dzz 24 -2.340471 1 O dxx
2 -1.981845 1 O s 14 -1.088832 1 O s
Vector 39 Occ=0.000000D+00 E= 6.519851D+01
MO Center= -1.1D-01, 1.7D-18, -1.4D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.402880 1 O s 2 -4.187339 1 O s
10 4.019548 1 O s 1 2.680330 1 O s
21 -2.193018 1 O dyy 23 -2.192995 1 O dzz
18 -2.180242 1 O dxx 24 -1.984308 1 O dxx
27 -1.992791 1 O dyy 29 -1.992761 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918717D+01
MO Center= -1.1D-01, -2.9D-19, -5.9D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552884 1 O s 2 0.464279 1 O s
Vector 2 Occ=1.000000D+00 E=-9.589574D-01
MO Center= 1.1D-01, -1.1D-15, -7.8D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.555493 1 O s 10 0.351418 1 O s
2 -0.183665 1 O s 30 0.120854 2 H s
1 -0.119410 1 O s 31 0.095123 2 H s
7 0.087117 1 O px 3 0.055989 1 O px
11 0.038179 1 O px 24 0.032630 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.637424D-01
MO Center= -6.8D-02, -6.8D-17, 2.9D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.356040 1 O px 10 -0.285134 1 O s
31 0.253868 2 H s 3 0.251462 1 O px
11 0.236563 1 O px 6 -0.217311 1 O s
30 0.167296 2 H s 32 0.121600 2 H s
14 -0.100720 1 O s 2 0.069846 1 O s
Vector 4 Occ=1.000000D+00 E=-3.295045D-01
MO Center= -8.0D-02, 8.0D-16, 1.5D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.389616 1 O pz 13 0.348068 1 O pz
5 0.270022 1 O pz 8 0.206153 1 O py
12 0.184169 1 O py 4 0.142875 1 O py
17 0.089435 1 O pz 16 0.047322 1 O py
39 0.031745 2 H pz 26 0.027896 1 O dxz
Vector 5 Occ=0.000000D+00 E=-1.859791D-01
MO Center= -7.5D-02, 1.4D-16, -5.9D-17, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.358443 1 O py 12 0.350710 1 O py
4 0.245022 1 O py 9 -0.189659 1 O pz
13 -0.185568 1 O pz 16 0.158346 1 O py
5 -0.129645 1 O pz 17 -0.083784 1 O pz
38 0.039740 2 H py
Vector 6 Occ=0.000000D+00 E=-1.423002D-02
MO Center= 1.3D+00, 4.2D-15, 4.8D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.173827 2 H s 14 -0.782278 1 O s
32 0.562833 2 H s 15 -0.236806 1 O px
6 -0.171429 1 O s 7 -0.115413 1 O px
11 -0.102749 1 O px 3 -0.078611 1 O px
31 0.058299 2 H s 37 0.057391 2 H px
Vector 7 Occ=0.000000D+00 E= 1.277386D-01
MO Center= 5.8D-01, -1.9D-14, -4.0D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.830414 2 H s 14 -1.429125 1 O s
33 -1.134029 2 H s 11 -0.607999 1 O px
10 -0.440439 1 O s 15 -0.268807 1 O px
31 0.261247 2 H s 7 -0.209881 1 O px
3 -0.158926 1 O px 37 -0.089401 2 H px
Vector 8 Occ=0.000000D+00 E= 1.512518D-01
MO Center= -3.8D-01, 1.0D-13, 1.8D-13, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.657473 2 H s 10 -1.447182 1 O s
15 -1.251026 1 O px 33 -1.127729 2 H s
14 0.797592 1 O s 11 0.226409 1 O px
24 0.197902 1 O dxx 27 0.143243 1 O dyy
29 0.141933 1 O dzz 37 0.076570 2 H px
Vector 9 Occ=0.000000D+00 E= 1.515162D-01
MO Center= -9.4D-02, -7.5D-14, -1.4D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.089806 1 O pz 16 0.576746 1 O py
13 -0.456303 1 O pz 12 -0.241490 1 O py
9 -0.127415 1 O pz 5 -0.122984 1 O pz
8 -0.067432 1 O py 4 -0.065087 1 O py
39 0.033485 2 H pz
Vector 10 Occ=0.000000D+00 E= 1.643862D-01
MO Center= -9.8D-02, -1.2D-15, 6.4D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.091396 1 O py 17 -0.577587 1 O pz
12 -0.508566 1 O py 13 0.269138 1 O pz
8 -0.149066 1 O py 4 -0.137463 1 O py
9 0.078887 1 O pz 5 0.072746 1 O pz
38 0.028122 2 H py
Vector 11 Occ=0.000000D+00 E= 2.085438D-01
MO Center= 1.9D-01, -9.0D-15, -2.5D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.629735 1 O s 32 -4.167659 2 H s
15 2.777528 1 O px 10 -1.823618 1 O s
33 -1.110006 2 H s 11 -0.338719 1 O px
31 0.338768 2 H s 27 0.198218 1 O dyy
29 0.198566 1 O dzz 6 0.159475 1 O s
Vector 12 Occ=0.000000D+00 E= 4.946758D-01
MO Center= 9.9D-01, -1.1D-16, -5.8D-17, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.988279 2 H s 14 -2.387636 1 O s
31 -1.798839 2 H s 15 -1.500455 1 O px
33 -0.815099 2 H s 11 0.367823 1 O px
10 -0.349681 1 O s 37 -0.338592 2 H px
7 0.248818 1 O px 6 0.214863 1 O s
Vector 13 Occ=0.000000D+00 E= 6.692349D-01
MO Center= 7.4D-01, -1.5D-16, -2.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.066819 2 H pz 38 0.564579 2 H py
13 -0.351880 1 O pz 17 -0.188751 1 O pz
12 -0.186222 1 O py 9 -0.100790 1 O pz
16 -0.099889 1 O py 26 0.057109 1 O dxz
5 -0.053168 1 O pz 8 -0.053340 1 O py
Vector 14 Occ=0.000000D+00 E= 6.699963D-01
MO Center= 7.4D-01, 2.2D-17, -1.7D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.072034 2 H py 39 -0.567339 2 H pz
12 -0.382612 1 O py 13 0.202483 1 O pz
16 -0.173899 1 O py 8 -0.095048 1 O py
17 0.092031 1 O pz 25 0.051748 1 O dxy
4 -0.051435 1 O py 35 -0.050857 2 H py
Vector 15 Occ=0.000000D+00 E= 8.714017D-01
MO Center= -6.3D-01, -8.0D-17, -3.1D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.538652 1 O px 31 -3.300251 2 H s
10 2.909678 1 O s 37 1.751507 2 H px
15 -1.391124 1 O px 14 -1.054210 1 O s
32 0.667418 2 H s 7 -0.383379 1 O px
24 0.319427 1 O dxx 33 0.306278 2 H s
Vector 16 Occ=0.000000D+00 E= 9.056951D-01
MO Center= 1.1D-01, -7.3D-16, -5.4D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.460309 1 O s 14 -3.784899 1 O s
6 -2.481738 1 O s 31 -1.257849 2 H s
27 -1.175956 1 O dyy 29 -1.178913 1 O dzz
24 -1.162330 1 O dxx 32 1.123338 2 H s
11 0.869894 1 O px 33 0.859010 2 H s
Vector 17 Occ=0.000000D+00 E= 1.001460D+00
MO Center= -1.8D-01, 2.6D-15, 4.1D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.529197 1 O pz 12 0.809205 1 O py
9 -0.731043 1 O pz 17 -0.684757 1 O pz
8 -0.386846 1 O py 16 -0.362352 1 O py
5 -0.231626 1 O pz 39 -0.180610 2 H pz
4 -0.122571 1 O py 38 -0.095574 2 H py
Vector 18 Occ=0.000000D+00 E= 1.025162D+00
MO Center= -1.7D-01, -2.5D-15, 9.6D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.507603 1 O py 13 -0.797780 1 O pz
8 -0.755545 1 O py 16 -0.674430 1 O py
9 0.399812 1 O pz 17 0.356890 1 O pz
4 -0.236745 1 O py 38 -0.164084 2 H py
5 0.125278 1 O pz 39 0.086828 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.284161D+00
MO Center= 8.0D-01, 1.8D-16, 1.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.341803 2 H s 10 2.304916 1 O s
37 2.300536 2 H px 31 -1.485731 2 H s
14 1.074153 1 O s 7 0.760676 1 O px
15 0.703432 1 O px 11 0.631457 1 O px
6 0.294676 1 O s 33 0.239930 2 H s
Vector 20 Occ=0.000000D+00 E= 1.472184D+00
MO Center= -1.1D-01, -1.6D-16, 3.6D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.972889 1 O dyz 27 0.714885 1 O dyy
29 -0.714887 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.478247D+00
MO Center= -1.1D-01, -5.3D-16, -3.5D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.430064 1 O dyz 27 -0.492972 1 O dyy
29 0.480115 1 O dzz 31 0.075398 2 H s
37 -0.052248 2 H px 11 -0.045975 1 O px
10 -0.040896 1 O s
Vector 22 Occ=0.000000D+00 E= 1.759756D+00
MO Center= 5.9D-02, -4.0D-17, -7.6D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.797539 1 O dxz 25 0.951087 1 O dxy
39 -0.767370 2 H pz 13 0.440551 1 O pz
38 -0.406019 2 H py 12 0.233097 1 O py
36 0.055726 2 H pz 9 -0.039365 1 O pz
35 0.029485 2 H py
Vector 23 Occ=0.000000D+00 E= 1.763751D+00
MO Center= 5.6D-02, 1.2D-16, 1.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.799850 1 O dxy 26 -0.952310 1 O dxz
38 -0.764168 2 H py 12 0.440296 1 O py
39 0.404325 2 H pz 13 -0.232963 1 O pz
35 0.055703 2 H py 8 -0.040513 1 O py
36 -0.029473 2 H pz
Vector 24 Occ=0.000000D+00 E= 2.184970D+00
MO Center= 1.3D-01, -2.3D-16, 4.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.114627 2 H s 10 -5.568671 1 O s
11 -3.835700 1 O px 37 -2.765730 2 H px
32 -1.964974 2 H s 14 1.604381 1 O s
24 -1.532439 1 O dxx 15 1.088610 1 O px
30 -0.851721 2 H s 27 0.638186 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.541971D+00
MO Center= 4.2D-01, 1.8D-17, 2.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.043733 1 O s 27 -1.353369 1 O dyy
29 -1.352211 1 O dzz 30 -1.253831 2 H s
11 1.202280 1 O px 32 -1.138010 2 H s
37 0.657119 2 H px 6 -0.533720 1 O s
14 -0.479319 1 O s 33 0.480069 2 H s
Vector 26 Occ=0.000000D+00 E= 2.992402D+00
MO Center= -1.3D-01, 1.0D-16, 9.6D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.792862 1 O s 24 -2.378671 1 O dxx
14 -2.027785 1 O s 27 -1.932755 1 O dyy
29 -1.937411 1 O dzz 32 0.926080 2 H s
30 0.736117 2 H s 31 -0.578931 2 H s
6 -0.526125 1 O s 2 -0.354929 1 O s
Vector 27 Occ=0.000000D+00 E= 3.681574D+00
MO Center= 8.1D-01, 2.3D-16, -9.0D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.091745 2 H py 38 -0.594785 2 H py
36 -0.577593 2 H pz 39 0.314674 2 H pz
25 -0.276023 1 O dxy 26 0.146031 1 O dxz
4 -0.133383 1 O py 8 0.131241 1 O py
16 0.116430 1 O py 5 0.070566 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.683863D+00
MO Center= 8.1D-01, -4.4D-18, -2.4D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.091183 2 H pz 39 -0.594598 2 H pz
35 0.577296 2 H py 38 -0.314575 2 H py
26 -0.275799 1 O dxz 25 -0.145913 1 O dxy
9 0.137742 1 O pz 5 -0.136508 1 O pz
17 0.117736 1 O pz 8 0.072874 1 O py
Vector 29 Occ=0.000000D+00 E= 4.052459D+00
MO Center= 5.8D-01, 2.9D-19, 3.8D-18, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324172 2 H s 34 1.255585 2 H px
31 -0.928905 2 H s 24 0.837782 1 O dxx
11 0.632104 1 O px 14 -0.602964 1 O s
37 -0.601382 2 H px 3 0.518432 1 O px
15 -0.484414 1 O px 10 -0.350687 1 O s
Vector 30 Occ=0.000000D+00 E= 4.924828D+00
MO Center= -1.0D-01, -3.8D-16, -5.4D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.337974 1 O pz 5 -1.116335 1 O pz
13 -0.775575 1 O pz 8 0.708202 1 O py
4 -0.590887 1 O py 12 -0.410518 1 O py
17 0.259089 1 O pz 36 -0.171522 2 H pz
16 0.137138 1 O py 39 0.123217 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.953656D+00
MO Center= -1.0D-01, 4.6D-17, -2.4D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.331873 1 O py 4 -1.119827 1 O py
12 -0.769899 1 O py 9 -0.704973 1 O pz
5 0.592734 1 O pz 13 0.407515 1 O pz
16 0.257558 1 O py 35 -0.167727 2 H py
17 -0.136328 1 O pz 38 0.120779 2 H py
Vector 32 Occ=0.000000D+00 E= 5.782109D+00
MO Center= 1.2D-01, -2.5D-18, 9.9D-18, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972246 1 O px 31 -1.927342 2 H s
24 1.313770 1 O dxx 3 -1.221020 1 O px
34 0.919523 2 H px 37 0.727680 2 H px
10 0.718044 1 O s 11 0.529912 1 O px
30 -0.518288 2 H s 32 0.255286 2 H s
Vector 33 Occ=0.000000D+00 E= 6.698648D+00
MO Center= -1.1D-01, 4.4D-17, -2.1D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095301 1 O dyz 21 0.805657 1 O dyy
23 -0.805672 1 O dzz 28 -0.504494 1 O dyz
27 -0.371083 1 O dyy 29 0.371092 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.713766D+00
MO Center= -1.1D-01, -3.4D-18, -5.5D-19, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.610560 1 O dyz 28 -0.740921 1 O dyz
23 0.564365 1 O dzz 21 -0.530411 1 O dyy
29 -0.265559 1 O dzz 27 0.238081 1 O dyy
31 -0.066650 2 H s 10 0.066144 1 O s
11 0.047374 1 O px 18 -0.036184 1 O dxx
Vector 35 Occ=0.000000D+00 E= 6.825494D+00
MO Center= -1.1D-01, 2.0D-17, 5.0D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751629 1 O dxz 26 -1.006035 1 O dxz
19 0.926831 1 O dxy 25 -0.532319 1 O dxy
39 0.237773 2 H pz 13 -0.141816 1 O pz
38 0.125811 2 H py 12 -0.075039 1 O py
9 0.027079 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.849418D+00
MO Center= -1.1D-01, -8.2D-17, 4.0D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751707 1 O dxy 25 -1.002159 1 O dxy
20 -0.926873 1 O dxz 26 0.530268 1 O dxz
38 0.236879 2 H py 12 -0.141238 1 O py
39 -0.125339 2 H pz 13 0.074733 1 O pz
8 0.026702 1 O py
Vector 37 Occ=0.000000D+00 E= 7.325514D+00
MO Center= -8.9D-02, 4.0D-18, -3.7D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.555493 1 O s 31 -2.094306 2 H s
11 1.460937 1 O px 18 -1.201138 1 O dxx
37 1.071743 2 H px 24 0.800851 1 O dxx
27 -0.637031 1 O dyy 29 -0.622886 1 O dzz
21 0.586852 1 O dyy 23 0.553637 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.731693D+01
MO Center= -1.1D-01, -4.1D-18, 4.4D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.108489 1 O s 10 4.353809 1 O s
21 -3.289726 1 O dyy 23 -3.289832 1 O dzz
18 -3.269156 1 O dxx 27 -2.372251 1 O dyy
29 -2.372120 1 O dzz 24 -2.340454 1 O dxx
2 -1.981305 1 O s 14 -1.088242 1 O s
Vector 39 Occ=0.000000D+00 E= 6.521872D+01
MO Center= -1.1D-01, -3.7D-19, 1.3D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.403358 1 O s 2 -4.187492 1 O s
10 4.019325 1 O s 1 2.680243 1 O s
21 -2.193082 1 O dyy 23 -2.193131 1 O dzz
18 -2.180386 1 O dxx 24 -1.984362 1 O dxx
27 -1.992779 1 O dyy 29 -1.992771 1 O dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 8 9
overlap 1.000 0.999 0.999 0.988 1.000 0.999 0.999 0.989 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 0.999 1.000 0.998 0.998 0.997 1.000 0.998 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 27 28 29 31
overlap 0.997 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.10268351 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.214175026344 0.000000000000
0.000000000000 0.000000000000 3.214175026344
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.676683 0.465196 0.276642 -0.065155
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 -3.529656 -3.417147 -3.126465 3.013955
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 -4.359858 -2.680923 -1.678935 0.000000
2 0 1 1 -0.423442 -0.022638 -0.400804 0.000000
2 0 0 2 -4.936087 -2.711731 -2.224357 0.000000
Line search:
step= 1.00 grad=-7.6D-11 hess=-3.6D-07 energy= -75.765146 mode=accept
new step= 1.00 predicted energy= -75.765146
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 O 8.0000 -0.11209126 0.00000000 0.00000000
2 H 1.0000 0.86225171 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 4.3448951113
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0651546961 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
Time after variat. SCF: 3.3
Time prior to 1st pass: 3.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257404
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.7651457540 -8.01D+01 3.43D-07 4.58D-10 3.4
3.03D-07 2.70D-10
d= 0,ls=0.0,diis 2 -75.7651457540 -9.52D-13 1.81D-07 4.54D-10 3.5
2.01D-07 3.99D-10
Total DFT energy = -75.765145754019
One electron energy = -112.601507067197
Coulomb energy = 41.378999379579
Exchange-Corr. energy = -8.887533177707
Nuclear repulsion energy = 4.344895111305
Numeric. integr. density = 8.999999742030
Total iterative time = 0.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921276D+01
MO Center= -1.1D-01, 1.2D-19, 4.1D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552307 1 O s 2 0.463759 1 O s
Vector 2 Occ=1.000000D+00 E=-1.029798D+00
MO Center= 8.2D-02, 1.0D-15, -6.1D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.584592 1 O s 10 0.349258 1 O s
2 -0.190139 1 O s 1 -0.123397 1 O s
30 0.107677 2 H s 7 0.082662 1 O px
31 0.074433 2 H s 3 0.051427 1 O px
11 0.037195 1 O px 24 0.025902 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.897009D-01
MO Center= -4.9D-02, 4.2D-15, -2.5D-15, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.370706 1 O px 3 0.259315 1 O px
10 -0.259664 1 O s 11 0.241727 1 O px
31 0.241440 2 H s 6 -0.204836 1 O s
30 0.163898 2 H s 32 0.120616 2 H s
14 -0.093386 1 O s 2 0.064268 1 O s
Vector 4 Occ=1.000000D+00 E=-4.286453D-01
MO Center= -8.5D-02, -5.7D-15, 3.0D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.416313 1 O py 12 0.338630 1 O py
4 0.282482 1 O py 9 -0.220281 1 O pz
13 -0.179177 1 O pz 5 -0.149468 1 O pz
16 0.047044 1 O py 25 0.032654 1 O dxy
Vector 5 Occ=1.000000D+00 E=-3.563808D-01
MO Center= -8.2D-02, 4.0D-16, 7.1D-16, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.398997 1 O pz 13 0.344414 1 O pz
5 0.275156 1 O pz 8 0.211119 1 O py
12 0.182238 1 O py 4 0.145591 1 O py
17 0.074848 1 O pz 16 0.039604 1 O py
26 0.030126 1 O dxz 39 0.028384 2 H pz
Vector 6 Occ=0.000000D+00 E=-1.762096D-02
MO Center= 1.2D+00, 1.5D-15, 2.0D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.131385 2 H s 14 -0.726020 1 O s
32 0.561068 2 H s 15 -0.223220 1 O px
6 -0.178863 1 O s 7 -0.120564 1 O px
11 -0.105005 1 O px 3 -0.081043 1 O px
31 0.072334 2 H s 37 0.056856 2 H px
Vector 7 Occ=0.000000D+00 E= 1.231818D-01
MO Center= 5.9D-01, 6.1D-15, 4.5D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.770484 2 H s 14 -1.350333 1 O s
33 -1.166080 2 H s 11 -0.598573 1 O px
10 -0.469060 1 O s 31 0.288498 2 H s
15 -0.254618 1 O px 7 -0.210663 1 O px
3 -0.157021 1 O px 37 -0.092446 2 H px
Vector 8 Occ=0.000000D+00 E= 1.397994D-01
MO Center= -9.0D-02, 3.6D-15, -1.9D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.075369 1 O py 17 -0.569003 1 O pz
12 -0.402073 1 O py 13 0.212746 1 O pz
8 -0.122517 1 O py 4 -0.113413 1 O py
9 0.064827 1 O pz 5 0.060009 1 O pz
38 0.038608 2 H py
Vector 9 Occ=0.000000D+00 E= 1.473042D-01
MO Center= -3.0D-01, 1.2D-14, 3.7D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.455354 1 O s 32 -1.404255 2 H s
33 1.167499 2 H s 15 1.116718 1 O px
14 -1.061606 1 O s 11 -0.222500 1 O px
24 -0.199174 1 O dxx 29 -0.144098 1 O dzz
27 -0.141958 1 O dyy 37 -0.072691 2 H px
Vector 10 Occ=0.000000D+00 E= 1.487250D-01
MO Center= -9.3D-02, -1.9D-14, -3.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.086887 1 O pz 16 0.575098 1 O py
13 -0.440483 1 O pz 12 -0.233070 1 O py
9 -0.123921 1 O pz 5 -0.119478 1 O pz
8 -0.065570 1 O py 4 -0.063219 1 O py
39 0.034654 2 H pz
Vector 11 Occ=0.000000D+00 E= 2.051609D-01
MO Center= 1.1D-01, -4.1D-15, -5.3D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.576339 1 O s 32 -4.256834 2 H s
15 2.826073 1 O px 10 -1.689117 1 O s
33 -1.057309 2 H s 11 -0.326306 1 O px
31 0.318386 2 H s 27 0.186532 1 O dyy
29 0.183763 1 O dzz 6 0.139802 1 O s
Vector 12 Occ=0.000000D+00 E= 4.890954D-01
MO Center= 1.0D+00, 3.9D-17, -5.3D-17, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.006800 2 H s 14 -2.377564 1 O s
31 -1.805735 2 H s 15 -1.499917 1 O px
33 -0.830058 2 H s 10 -0.366236 1 O s
11 0.362040 1 O px 37 -0.322124 2 H px
7 0.246745 1 O px 6 0.214677 1 O s
Vector 13 Occ=0.000000D+00 E= 6.550934D-01
MO Center= 7.3D-01, -2.2D-16, 1.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.053648 2 H py 39 -0.557511 2 H pz
12 -0.315225 1 O py 16 -0.207083 1 O py
13 0.166793 1 O pz 17 0.109573 1 O pz
8 -0.105844 1 O py 25 0.083011 1 O dxy
9 0.056005 1 O pz 4 -0.053607 1 O py
Vector 14 Occ=0.000000D+00 E= 6.701440D-01
MO Center= 7.4D-01, 3.1D-17, 3.8D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.063694 2 H pz 38 0.562826 2 H py
13 -0.339103 1 O pz 17 -0.194494 1 O pz
12 -0.179428 1 O py 9 -0.103259 1 O pz
16 -0.102912 1 O py 26 0.063073 1 O dxz
8 -0.054637 1 O py 5 -0.053705 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.622240D-01
MO Center= -6.0D-01, -5.0D-16, -2.7D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.556123 1 O px 31 -3.313932 2 H s
10 3.228566 1 O s 37 1.734451 2 H px
15 -1.440368 1 O px 14 -1.249634 1 O s
32 0.735692 2 H s 7 -0.386036 1 O px
33 0.350005 2 H s 24 0.251908 1 O dxx
Vector 16 Occ=0.000000D+00 E= 8.869519D-01
MO Center= 7.3D-02, -4.0D-15, -1.8D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.288503 1 O s 14 -3.774324 1 O s
6 -2.472059 1 O s 29 -1.166359 1 O dzz
24 -1.158803 1 O dxx 27 -1.152126 1 O dyy
32 1.123707 2 H s 31 -1.109799 2 H s
33 0.850736 2 H s 15 -0.797585 1 O px
Vector 17 Occ=0.000000D+00 E= 9.495809D-01
MO Center= -1.8D-01, 2.8D-15, -1.3D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.549758 1 O py 13 -0.820015 1 O pz
8 -0.709637 1 O py 16 -0.704812 1 O py
9 0.375486 1 O pz 17 0.372933 1 O pz
4 -0.226924 1 O py 38 -0.197981 2 H py
5 0.120071 1 O pz 39 0.104756 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.892425D-01
MO Center= -1.8D-01, 1.4D-15, 2.4D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.536315 1 O pz 12 0.812902 1 O py
9 -0.723419 1 O pz 17 -0.689198 1 O pz
8 -0.382779 1 O py 16 -0.364671 1 O py
5 -0.230039 1 O pz 39 -0.187570 2 H pz
4 -0.121719 1 O py 38 -0.099248 2 H py
Vector 19 Occ=0.000000D+00 E= 1.274182D+00
MO Center= 8.1D-01, 3.9D-16, -2.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.357155 2 H s 10 2.297243 1 O s
37 2.297224 2 H px 31 -1.464511 2 H s
14 1.079199 1 O s 7 0.748400 1 O px
15 0.704779 1 O px 11 0.629477 1 O px
6 0.285652 1 O s 33 0.243159 2 H s
Vector 20 Occ=0.000000D+00 E= 1.419251D+00
MO Center= -1.1D-01, -2.5D-16, -5.2D-17, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970601 1 O dyz 27 0.712929 1 O dyy
29 -0.712950 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.420074D+00
MO Center= -1.1D-01, -4.9D-16, -1.6D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.422978 1 O dyz 27 -0.534099 1 O dyy
10 0.463300 1 O s 29 0.434530 1 O dzz
31 -0.287760 2 H s 37 0.206165 2 H px
11 0.184508 1 O px 14 -0.062868 1 O s
32 -0.057514 2 H s 7 0.041817 1 O px
Vector 22 Occ=0.000000D+00 E= 1.714222D+00
MO Center= 6.8D-02, -2.0D-16, 9.4D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.794131 1 O dxy 26 -0.949318 1 O dxz
38 -0.779509 2 H py 12 0.442019 1 O py
39 0.412457 2 H pz 13 -0.233883 1 O pz
35 0.052250 2 H py 8 -0.036631 1 O py
36 -0.027647 2 H pz
Vector 23 Occ=0.000000D+00 E= 1.752384D+00
MO Center= 6.1D-02, 1.6D-16, 2.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.796510 1 O dxz 25 0.950577 1 O dxy
39 -0.770007 2 H pz 13 0.440129 1 O pz
38 -0.407429 2 H py 12 0.232883 1 O py
36 0.054773 2 H pz 9 -0.038446 1 O pz
35 0.028982 2 H py
Vector 24 Occ=0.000000D+00 E= 2.173804D+00
MO Center= 1.1D-01, 3.3D-17, -5.0D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.124095 2 H s 10 -5.646524 1 O s
11 -3.879733 1 O px 37 -2.795154 2 H px
32 -1.922337 2 H s 14 1.601654 1 O s
24 -1.550227 1 O dxx 15 1.089937 1 O px
30 -0.809430 2 H s 29 0.666608 1 O dzz
Vector 25 Occ=0.000000D+00 E= 2.528675D+00
MO Center= 4.4D-01, 1.3D-16, -1.9D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.093274 1 O s 29 -1.400590 1 O dzz
27 -1.386763 1 O dyy 30 -1.258322 2 H s
32 -1.165025 2 H s 11 1.103219 1 O px
37 0.583824 2 H px 6 -0.545463 1 O s
14 -0.504172 1 O s 33 0.492308 2 H s
Vector 26 Occ=0.000000D+00 E= 2.959712D+00
MO Center= -1.1D-01, -1.4D-16, -7.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.756076 1 O s 24 -2.371393 1 O dxx
14 -2.044807 1 O s 27 -1.909388 1 O dyy
29 -1.911123 1 O dzz 32 0.982251 2 H s
30 0.778151 2 H s 31 -0.630545 2 H s
6 -0.538181 1 O s 2 -0.348472 1 O s
Vector 27 Occ=0.000000D+00 E= 3.678402D+00
MO Center= 8.1D-01, -2.8D-16, 1.7D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.090045 2 H py 38 -0.594844 2 H py
36 -0.576769 2 H pz 39 0.314746 2 H pz
25 -0.269517 1 O dxy 8 0.148759 1 O py
4 -0.143749 1 O py 26 0.142608 1 O dxz
16 0.120046 1 O py 9 -0.078712 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.689451D+00
MO Center= 8.1D-01, 2.7D-17, 3.6D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.090749 2 H pz 39 -0.594139 2 H pz
35 0.577142 2 H py 38 -0.314373 2 H py
26 -0.274120 1 O dxz 25 -0.145044 1 O dxy
9 0.141585 1 O pz 5 -0.138960 1 O pz
17 0.118395 1 O pz 8 0.074916 1 O py
Vector 29 Occ=0.000000D+00 E= 4.047591D+00
MO Center= 5.8D-01, 3.5D-18, -8.8D-18, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324362 2 H s 34 1.251603 2 H px
31 -0.929868 2 H s 24 0.844585 1 O dxx
11 0.636180 1 O px 14 -0.598562 1 O s
37 -0.600960 2 H px 3 0.521871 1 O px
15 -0.485517 1 O px 10 -0.369137 1 O s
Vector 30 Occ=0.000000D+00 E= 4.838660D+00
MO Center= -1.0D-01, -8.3D-17, -2.7D-18, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.340525 1 O py 4 -1.114365 1 O py
12 -0.783652 1 O py 9 -0.709305 1 O pz
5 0.589638 1 O pz 13 0.414650 1 O pz
16 0.261696 1 O py 35 -0.179348 2 H py
17 -0.138470 1 O pz 38 0.128424 2 H py
Vector 31 Occ=0.000000D+00 E= 4.902594D+00
MO Center= -1.0D-01, 4.8D-16, 8.6D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.339225 1 O pz 5 -1.115532 1 O pz
13 -0.778250 1 O pz 8 0.708618 1 O py
4 -0.590256 1 O py 12 -0.411792 1 O py
17 0.259811 1 O pz 36 -0.174226 2 H pz
16 0.137473 1 O py 39 0.124992 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.758009D+00
MO Center= 1.3D-01, -1.6D-18, 1.3D-18, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972169 1 O px 31 -1.934958 2 H s
24 1.317733 1 O dxx 3 -1.219084 1 O px
34 0.924092 2 H px 37 0.729210 2 H px
10 0.722251 1 O s 11 0.533159 1 O px
30 -0.518594 2 H s 32 0.257508 2 H s
Vector 33 Occ=0.000000D+00 E= 6.598648D+00
MO Center= -1.1D-01, 1.4D-16, -4.9D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.608980 1 O dyz 28 -0.748271 1 O dyz
21 -0.579875 1 O dyy 23 0.514419 1 O dzz
27 0.270778 1 O dyy 29 -0.238134 1 O dzz
31 0.110616 2 H s 10 -0.103011 1 O s
11 -0.078642 1 O px 37 -0.060200 2 H px
Vector 34 Occ=0.000000D+00 E= 6.600172D+00
MO Center= -1.1D-01, -3.5D-17, -2.0D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095676 1 O dyz 21 0.805511 1 O dyy
23 -0.805499 1 O dzz 28 -0.509533 1 O dyz
27 -0.374596 1 O dyy 29 0.374589 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.747347D+00
MO Center= -1.1D-01, -4.3D-17, 1.9D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751497 1 O dxy 25 -1.011937 1 O dxy
20 -0.926760 1 O dxz 26 0.535441 1 O dxz
38 0.240245 2 H py 12 -0.142821 1 O py
39 -0.127119 2 H pz 13 0.075570 1 O pz
8 0.027352 1 O py
Vector 36 Occ=0.000000D+00 E= 6.808084D+00
MO Center= -1.1D-01, 3.3D-17, 6.1D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751586 1 O dxz 26 -1.007929 1 O dxz
19 0.926807 1 O dxy 25 -0.533320 1 O dxy
39 0.238469 2 H pz 13 -0.142076 1 O pz
38 0.126180 2 H py 12 -0.075176 1 O py
9 0.027175 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.282004D+00
MO Center= -8.8D-02, -1.3D-17, -1.0D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.539114 1 O s 31 -2.100164 2 H s
11 1.465981 1 O px 18 -1.196987 1 O dxx
37 1.077790 2 H px 24 0.813209 1 O dxx
29 -0.632364 1 O dzz 27 -0.608063 1 O dyy
23 0.598956 1 O dzz 21 0.545391 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.727037D+01
MO Center= -1.1D-01, 5.1D-18, 4.0D-19, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.109090 1 O s 10 4.357048 1 O s
21 -3.288659 1 O dyy 23 -3.290194 1 O dzz
18 -3.270191 1 O dxx 27 -2.373657 1 O dyy
29 -2.372911 1 O dzz 24 -2.340471 1 O dxx
2 -1.981845 1 O s 14 -1.088833 1 O s
Vector 39 Occ=0.000000D+00 E= 6.519852D+01
MO Center= -1.1D-01, 2.4D-18, -8.2D-19, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.402879 1 O s 2 -4.187339 1 O s
10 4.019547 1 O s 1 2.680330 1 O s
21 -2.193017 1 O dyy 23 -2.192995 1 O dzz
18 -2.180241 1 O dxx 24 -1.984308 1 O dxx
27 -1.992791 1 O dyy 29 -1.992761 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918715D+01
MO Center= -1.1D-01, -5.2D-20, 2.8D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552884 1 O s 2 0.464279 1 O s
Vector 2 Occ=1.000000D+00 E=-9.589504D-01
MO Center= 1.1D-01, 2.9D-17, 2.8D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.555493 1 O s 10 0.351420 1 O s
2 -0.183665 1 O s 30 0.120853 2 H s
1 -0.119410 1 O s 31 0.095121 2 H s
7 0.087114 1 O px 3 0.055987 1 O px
11 0.038178 1 O px 24 0.032630 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.637391D-01
MO Center= -6.8D-02, -9.4D-16, -1.6D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.356042 1 O px 10 -0.285130 1 O s
31 0.253866 2 H s 3 0.251463 1 O px
11 0.236565 1 O px 6 -0.217306 1 O s
30 0.167296 2 H s 32 0.121600 2 H s
14 -0.100720 1 O s 2 0.069845 1 O s
Vector 4 Occ=1.000000D+00 E=-3.294996D-01
MO Center= -8.0D-02, 9.2D-16, 1.8D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.389613 1 O pz 13 0.348066 1 O pz
5 0.270020 1 O pz 8 0.206157 1 O py
12 0.184173 1 O py 4 0.142878 1 O py
17 0.089436 1 O pz 16 0.047324 1 O py
39 0.031744 2 H pz 26 0.027894 1 O dxz
Vector 5 Occ=0.000000D+00 E=-1.859746D-01
MO Center= -7.5D-02, 1.6D-16, -1.1D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.358440 1 O py 12 0.350708 1 O py
4 0.245019 1 O py 9 -0.189663 1 O pz
13 -0.185572 1 O pz 16 0.158349 1 O py
5 -0.129647 1 O pz 17 -0.083788 1 O pz
38 0.039739 2 H py
Vector 6 Occ=0.000000D+00 E=-1.422830D-02
MO Center= 1.3D+00, -3.6D-15, -4.0D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.173842 2 H s 14 -0.782275 1 O s
32 0.562814 2 H s 15 -0.236807 1 O px
6 -0.171429 1 O s 7 -0.115409 1 O px
11 -0.102743 1 O px 3 -0.078608 1 O px
31 0.058294 2 H s 37 0.057392 2 H px
Vector 7 Occ=0.000000D+00 E= 1.277408D-01
MO Center= 5.8D-01, -3.8D-15, 6.0D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.830370 2 H s 14 -1.429191 1 O s
33 -1.133965 2 H s 11 -0.608012 1 O px
10 -0.440373 1 O s 15 -0.268760 1 O px
31 0.261241 2 H s 7 -0.209879 1 O px
3 -0.158926 1 O px 37 -0.089406 2 H px
Vector 8 Occ=0.000000D+00 E= 1.512521D-01
MO Center= -3.8D-01, 2.3D-15, -2.6D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.657661 2 H s 10 -1.447196 1 O s
15 -1.251066 1 O px 33 -1.127776 2 H s
14 0.797471 1 O s 11 0.226380 1 O px
24 0.197901 1 O dxx 27 0.143243 1 O dyy
29 0.141933 1 O dzz 37 0.076564 2 H px
Vector 9 Occ=0.000000D+00 E= 1.515171D-01
MO Center= -9.4D-02, 1.1D-14, 2.2D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.089800 1 O pz 16 0.576759 1 O py
13 -0.456303 1 O pz 12 -0.241496 1 O py
9 -0.127414 1 O pz 5 -0.122983 1 O pz
8 -0.067433 1 O py 4 -0.065089 1 O py
39 0.033483 2 H pz
Vector 10 Occ=0.000000D+00 E= 1.643874D-01
MO Center= -9.8D-02, -4.0D-15, 2.1D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.091390 1 O py 17 -0.577600 1 O pz
12 -0.508566 1 O py 13 0.269145 1 O pz
8 -0.149066 1 O py 4 -0.137463 1 O py
9 0.078889 1 O pz 5 0.072748 1 O pz
38 0.028120 2 H py
Vector 11 Occ=0.000000D+00 E= 2.085446D-01
MO Center= 1.9D-01, -1.5D-15, -3.4D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.629742 1 O s 32 -4.167644 2 H s
15 2.777519 1 O px 10 -1.823634 1 O s
33 -1.110015 2 H s 11 -0.338720 1 O px
31 0.338769 2 H s 27 0.198220 1 O dyy
29 0.198568 1 O dzz 6 0.159477 1 O s
Vector 12 Occ=0.000000D+00 E= 4.946803D-01
MO Center= 9.9D-01, 8.3D-17, -1.7D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.988263 2 H s 14 -2.387637 1 O s
31 -1.798846 2 H s 15 -1.500451 1 O px
33 -0.815091 2 H s 11 0.367829 1 O px
10 -0.349667 1 O s 37 -0.338593 2 H px
7 0.248817 1 O px 6 0.214861 1 O s
Vector 13 Occ=0.000000D+00 E= 6.692391D-01
MO Center= 7.4D-01, 2.5D-17, 7.0D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.066813 2 H pz 38 0.564592 2 H py
13 -0.351882 1 O pz 17 -0.188746 1 O pz
12 -0.186229 1 O py 9 -0.100788 1 O pz
16 -0.099889 1 O py 26 0.057109 1 O dxz
5 -0.053167 1 O pz 8 -0.053340 1 O py
Vector 14 Occ=0.000000D+00 E= 6.700005D-01
MO Center= 7.4D-01, -2.5D-16, 1.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.072029 2 H py 39 -0.567351 2 H pz
12 -0.382613 1 O py 13 0.202490 1 O pz
16 -0.173895 1 O py 8 -0.095046 1 O py
17 0.092032 1 O pz 25 0.051748 1 O dxy
4 -0.051433 1 O py 35 -0.050858 2 H py
Vector 15 Occ=0.000000D+00 E= 8.714023D-01
MO Center= -6.3D-01, 2.3D-16, 1.5D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.538622 1 O px 31 -3.300208 2 H s
10 2.909409 1 O s 37 1.751498 2 H px
15 -1.391093 1 O px 14 -1.054070 1 O s
32 0.667377 2 H s 7 -0.383382 1 O px
24 0.319470 1 O dxx 33 0.306245 2 H s
Vector 16 Occ=0.000000D+00 E= 9.056968D-01
MO Center= 1.1D-01, 7.8D-16, 4.4D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.460428 1 O s 14 -3.784929 1 O s
6 -2.481735 1 O s 31 -1.257975 2 H s
27 -1.175958 1 O dyy 29 -1.178915 1 O dzz
24 -1.162319 1 O dxx 32 1.123348 2 H s
11 0.870025 1 O px 33 0.859022 2 H s
Vector 17 Occ=0.000000D+00 E= 1.001463D+00
MO Center= -1.8D-01, -1.9D-15, -4.3D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.529186 1 O pz 12 0.809222 1 O py
9 -0.731040 1 O pz 17 -0.684752 1 O pz
8 -0.386856 1 O py 16 -0.362360 1 O py
5 -0.231625 1 O pz 39 -0.180606 2 H pz
4 -0.122573 1 O py 38 -0.095574 2 H py
Vector 18 Occ=0.000000D+00 E= 1.025165D+00
MO Center= -1.7D-01, 7.7D-16, -5.4D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.507591 1 O py 13 -0.797797 1 O pz
8 -0.755542 1 O py 16 -0.674425 1 O py
9 0.399822 1 O pz 17 0.356897 1 O pz
4 -0.236744 1 O py 38 -0.164080 2 H py
5 0.125281 1 O pz 39 0.086829 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.284166D+00
MO Center= 8.0D-01, -1.1D-16, 2.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.341797 2 H s 10 2.304886 1 O s
37 2.300536 2 H px 31 -1.485733 2 H s
14 1.074161 1 O s 7 0.760677 1 O px
15 0.703431 1 O px 11 0.631456 1 O px
6 0.294686 1 O s 33 0.239926 2 H s
Vector 20 Occ=0.000000D+00 E= 1.472187D+00
MO Center= -1.1D-01, -7.0D-17, 3.6D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.972856 1 O dyz 27 0.714897 1 O dyy
29 -0.714898 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.478250D+00
MO Center= -1.1D-01, -2.2D-17, 5.1D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.430087 1 O dyz 27 -0.492955 1 O dyy
29 0.480098 1 O dzz 31 0.075397 2 H s
37 -0.052247 2 H px 11 -0.045975 1 O px
10 -0.040895 1 O s
Vector 22 Occ=0.000000D+00 E= 1.759759D+00
MO Center= 5.9D-02, -1.3D-16, -2.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.797528 1 O dxz 25 0.951108 1 O dxy
39 -0.767365 2 H pz 13 0.440549 1 O pz
38 -0.406028 2 H py 12 0.233103 1 O py
36 0.055725 2 H pz 9 -0.039365 1 O pz
35 0.029485 2 H py
Vector 23 Occ=0.000000D+00 E= 1.763754D+00
MO Center= 5.6D-02, 2.7D-16, -1.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.799839 1 O dxy 26 -0.952331 1 O dxz
38 -0.764163 2 H py 12 0.440295 1 O py
39 0.404334 2 H pz 13 -0.232969 1 O pz
35 0.055703 2 H py 8 -0.040513 1 O py
36 -0.029473 2 H pz
Vector 24 Occ=0.000000D+00 E= 2.184973D+00
MO Center= 1.3D-01, 4.4D-17, -2.2D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.114625 2 H s 10 -5.568679 1 O s
11 -3.835705 1 O px 37 -2.765732 2 H px
32 -1.964965 2 H s 14 1.604379 1 O s
24 -1.532445 1 O dxx 15 1.088609 1 O px
30 -0.851712 2 H s 27 0.638190 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.541977D+00
MO Center= 4.2D-01, 1.8D-16, 1.8D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.043708 1 O s 27 -1.353367 1 O dyy
29 -1.352209 1 O dzz 30 -1.253835 2 H s
11 1.202259 1 O px 32 -1.138019 2 H s
37 0.657105 2 H px 6 -0.533717 1 O s
14 -0.479312 1 O s 33 0.480069 2 H s
Vector 26 Occ=0.000000D+00 E= 2.992405D+00
MO Center= -1.3D-01, 5.6D-17, 1.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.792865 1 O s 24 -2.378669 1 O dxx
14 -2.027784 1 O s 27 -1.932753 1 O dyy
29 -1.937409 1 O dzz 32 0.926080 2 H s
30 0.736120 2 H s 31 -0.578942 2 H s
6 -0.526124 1 O s 2 -0.354928 1 O s
Vector 27 Occ=0.000000D+00 E= 3.681582D+00
MO Center= 8.1D-01, 6.1D-17, -4.9D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.091738 2 H py 38 -0.594781 2 H py
36 -0.577606 2 H pz 39 0.314681 2 H pz
25 -0.276020 1 O dxy 26 0.146034 1 O dxz
4 -0.133382 1 O py 8 0.131240 1 O py
16 0.116429 1 O py 5 0.070568 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.683871D+00
MO Center= 8.1D-01, -2.4D-17, -3.9D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.091176 2 H pz 39 -0.594594 2 H pz
35 0.577308 2 H py 38 -0.314582 2 H py
26 -0.275797 1 O dxz 25 -0.145916 1 O dxy
9 0.137741 1 O pz 5 -0.136508 1 O pz
17 0.117736 1 O pz 8 0.072876 1 O py
Vector 29 Occ=0.000000D+00 E= 4.052467D+00
MO Center= 5.8D-01, -2.1D-17, 2.2D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324171 2 H s 34 1.255585 2 H px
31 -0.928900 2 H s 24 0.837776 1 O dxx
11 0.632100 1 O px 14 -0.602966 1 O s
37 -0.601384 2 H px 3 0.518432 1 O px
15 -0.484413 1 O px 10 -0.350680 1 O s
Vector 30 Occ=0.000000D+00 E= 4.924835D+00
MO Center= -1.0D-01, -2.3D-16, -4.5D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.337965 1 O pz 5 -1.116329 1 O pz
13 -0.775569 1 O pz 8 0.708217 1 O py
4 -0.590900 1 O py 12 -0.410527 1 O py
17 0.259088 1 O pz 36 -0.171522 2 H pz
16 0.137141 1 O py 39 0.123216 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.953663D+00
MO Center= -1.0D-01, 1.7D-17, -1.8D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.331864 1 O py 4 -1.119820 1 O py
12 -0.769894 1 O py 9 -0.704988 1 O pz
5 0.592748 1 O pz 13 0.407524 1 O pz
16 0.257556 1 O py 35 -0.167726 2 H py
17 -0.136331 1 O pz 38 0.120778 2 H py
Vector 32 Occ=0.000000D+00 E= 5.782116D+00
MO Center= 1.2D-01, 2.3D-17, 1.8D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972245 1 O px 31 -1.927342 2 H s
24 1.313771 1 O dxx 3 -1.221020 1 O px
34 0.919523 2 H px 37 0.727680 2 H px
10 0.718041 1 O s 11 0.529912 1 O px
30 -0.518289 2 H s 32 0.255286 2 H s
Vector 33 Occ=0.000000D+00 E= 6.698655D+00
MO Center= -1.1D-01, -3.5D-18, -1.3D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095263 1 O dyz 21 0.805670 1 O dyy
23 -0.805685 1 O dzz 28 -0.504476 1 O dyz
27 -0.371089 1 O dyy 29 0.371098 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.713773D+00
MO Center= -1.1D-01, -1.5D-17, -6.7D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.610586 1 O dyz 28 -0.740932 1 O dyz
23 0.564346 1 O dzz 21 -0.530393 1 O dyy
29 -0.265551 1 O dzz 27 0.238072 1 O dyy
31 -0.066650 2 H s 10 0.066144 1 O s
11 0.047374 1 O px 18 -0.036184 1 O dxx
Vector 35 Occ=0.000000D+00 E= 6.825500D+00
MO Center= -1.1D-01, 1.6D-17, 2.5D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751618 1 O dxz 26 -1.006029 1 O dxz
19 0.926852 1 O dxy 25 -0.532330 1 O dxy
39 0.237771 2 H pz 13 -0.141815 1 O pz
38 0.125814 2 H py 12 -0.075040 1 O py
9 0.027079 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.849424D+00
MO Center= -1.1D-01, 4.1D-17, -2.0D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751696 1 O dxy 25 -1.002153 1 O dxy
20 -0.926893 1 O dxz 26 0.530279 1 O dxz
38 0.236878 2 H py 12 -0.141237 1 O py
39 -0.125341 2 H pz 13 0.074734 1 O pz
8 0.026701 1 O py
Vector 37 Occ=0.000000D+00 E= 7.325520D+00
MO Center= -8.9D-02, 2.6D-18, -9.9D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.555492 1 O s 31 -2.094304 2 H s
11 1.460936 1 O px 18 -1.201138 1 O dxx
37 1.071742 2 H px 24 0.800850 1 O dxx
27 -0.637030 1 O dyy 29 -0.622886 1 O dzz
21 0.586851 1 O dyy 23 0.553638 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.731694D+01
MO Center= -1.1D-01, -1.1D-18, -3.8D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.108490 1 O s 10 4.353810 1 O s
21 -3.289726 1 O dyy 23 -3.289833 1 O dzz
18 -3.269156 1 O dxx 27 -2.372251 1 O dyy
29 -2.372120 1 O dzz 24 -2.340454 1 O dxx
2 -1.981305 1 O s 14 -1.088242 1 O s
Vector 39 Occ=0.000000D+00 E= 6.521874D+01
MO Center= -1.1D-01, -7.3D-19, -9.5D-19, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.403357 1 O s 2 -4.187492 1 O s
10 4.019324 1 O s 1 2.680243 1 O s
21 -2.193082 1 O dyy 23 -2.193131 1 O dzz
18 -2.180385 1 O dxx 24 -1.984362 1 O dxx
27 -1.992779 1 O dyy 29 -1.992771 1 O dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 8 9
overlap 1.000 0.999 0.999 0.988 1.000 0.999 0.999 0.989 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 0.999 1.000 0.998 0.998 0.997 1.000 0.998 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 27 28 29 31
overlap 0.997 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.10268351 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.214175026344 0.000000000000
0.000000000000 0.000000000000 3.214175026344
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.676691 0.465196 0.276649 -0.065155
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 -3.529685 -3.417170 -3.126470 3.013955
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 -4.359893 -2.680941 -1.678952 0.000000
2 0 1 1 -0.423452 -0.022639 -0.400813 0.000000
2 0 0 2 -4.936107 -2.711749 -2.224359 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.000000 0.000021 0.000000 -0.000000
2 H 1.629419 0.000000 0.000000 -0.000021 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.18 |
----------------------------------------
| WALL | 0.00 | 0.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -75.76514575 -3.6D-07 0.00002 0.00002 0.00000 0.00001 4.0
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 0.97434 -0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -75.76514575 -3.6D-07 0.00002 0.00002 0.00000 0.00001 4.0
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 0.97434 -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 O 8.0000 -0.11209126 0.00000000 0.00000000
2 H 1.0000 0.86225171 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 4.3448951113
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0651546961 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 0.97434 0.00985
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.84124 | 0.97434
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 3.6s wall: 4.0s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000 xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
000000000000 0.0000000000000000
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
Time after variat. SCF: 4.0
Time prior to 1st pass: 4.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257404
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -75.7651457542 -8.01D+01 7.56D-08 1.26D-11 4.1
1.38D-07 8.14D-12
d= 0,ls=0.0,diis 2 -75.7651457542 -1.91D-11 2.97D-08 1.17D-11 4.2
6.96D-08 1.36D-11
Total DFT energy = -75.765145754187
One electron energy = -112.601576901142
Coulomb energy = 41.379079999807
Exchange-Corr. energy = -8.887543964157
Nuclear repulsion energy = 4.344895111305
Numeric. integr. density = 8.999999742016
Total iterative time = 0.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921275D+01
MO Center= -1.1D-01, 3.7D-19, 2.7D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552307 1 O s 2 0.463759 1 O s
Vector 2 Occ=1.000000D+00 E=-1.029798D+00
MO Center= 8.2D-02, 1.9D-15, 1.4D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.584591 1 O s 10 0.349258 1 O s
2 -0.190139 1 O s 1 -0.123397 1 O s
30 0.107677 2 H s 7 0.082662 1 O px
31 0.074434 2 H s 3 0.051427 1 O px
11 0.037195 1 O px 24 0.025902 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.897005D-01
MO Center= -4.9D-02, 2.9D-16, 1.0D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.370706 1 O px 3 0.259315 1 O px
10 -0.259665 1 O s 11 0.241726 1 O px
31 0.241441 2 H s 6 -0.204837 1 O s
30 0.163899 2 H s 32 0.120617 2 H s
14 -0.093386 1 O s 2 0.064269 1 O s
Vector 4 Occ=1.000000D+00 E=-4.286449D-01
MO Center= -8.5D-02, -2.1D-15, 1.2D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.416310 1 O py 12 0.338628 1 O py
4 0.282480 1 O py 9 -0.220286 1 O pz
13 -0.179181 1 O pz 5 -0.149471 1 O pz
16 0.047044 1 O py 25 0.032654 1 O dxy
Vector 5 Occ=1.000000D+00 E=-3.563804D-01
MO Center= -8.2D-02, -5.9D-16, -1.2D-15, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.398995 1 O pz 13 0.344412 1 O pz
5 0.275154 1 O pz 8 0.211124 1 O py
12 0.182242 1 O py 4 0.145594 1 O py
17 0.074848 1 O pz 16 0.039605 1 O py
26 0.030126 1 O dxz 39 0.028384 2 H pz
Vector 6 Occ=0.000000D+00 E=-1.762112D-02
MO Center= 1.2D+00, -1.2D-15, -1.2D-16, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.131384 2 H s 14 -0.726022 1 O s
32 0.561070 2 H s 15 -0.223220 1 O px
6 -0.178863 1 O s 7 -0.120565 1 O px
11 -0.105005 1 O px 3 -0.081043 1 O px
31 0.072334 2 H s 37 0.056856 2 H px
Vector 7 Occ=0.000000D+00 E= 1.231817D-01
MO Center= 5.9D-01, 1.1D-14, -8.7D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.770496 2 H s 14 -1.350325 1 O s
33 -1.166090 2 H s 11 -0.598571 1 O px
10 -0.469071 1 O s 31 0.288498 2 H s
15 -0.254628 1 O px 7 -0.210663 1 O px
3 -0.157021 1 O px 37 -0.092445 2 H px
Vector 8 Occ=0.000000D+00 E= 1.397994D-01
MO Center= -9.0D-02, -2.6D-14, 1.4D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.075363 1 O py 17 -0.569016 1 O pz
12 -0.402071 1 O py 13 0.212751 1 O pz
8 -0.122516 1 O py 4 -0.113412 1 O py
9 0.064828 1 O pz 5 0.060011 1 O pz
38 0.038608 2 H py
Vector 9 Occ=0.000000D+00 E= 1.473043D-01
MO Center= -3.0D-01, -1.4D-15, -2.7D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.455351 1 O s 32 -1.404224 2 H s
33 1.167489 2 H s 15 1.116712 1 O px
14 -1.061624 1 O s 11 -0.222505 1 O px
24 -0.199175 1 O dxx 29 -0.144098 1 O dzz
27 -0.141958 1 O dyy 37 -0.072692 2 H px
Vector 10 Occ=0.000000D+00 E= 1.487251D-01
MO Center= -9.3D-02, 1.6D-14, 3.1D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.086881 1 O pz 16 0.575110 1 O py
13 -0.440481 1 O pz 12 -0.233075 1 O py
9 -0.123921 1 O pz 5 -0.119478 1 O pz
8 -0.065571 1 O py 4 -0.063220 1 O py
39 0.034654 2 H pz
Vector 11 Occ=0.000000D+00 E= 2.051609D-01
MO Center= 1.1D-01, 1.2D-15, -9.5D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.576337 1 O s 32 -4.256833 2 H s
15 2.826073 1 O px 10 -1.689116 1 O s
33 -1.057308 2 H s 11 -0.326306 1 O px
31 0.318386 2 H s 27 0.186532 1 O dyy
29 0.183763 1 O dzz 6 0.139802 1 O s
Vector 12 Occ=0.000000D+00 E= 4.890949D-01
MO Center= 1.0D+00, -2.9D-16, 1.8D-17, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.006802 2 H s 14 -2.377564 1 O s
31 -1.805734 2 H s 15 -1.499918 1 O px
33 -0.830059 2 H s 10 -0.366237 1 O s
11 0.362040 1 O px 37 -0.322124 2 H px
7 0.246745 1 O px 6 0.214677 1 O s
Vector 13 Occ=0.000000D+00 E= 6.550928D-01
MO Center= 7.3D-01, -2.8D-16, 1.5D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.053642 2 H py 39 -0.557523 2 H pz
12 -0.315223 1 O py 16 -0.207082 1 O py
13 0.166797 1 O pz 17 0.109575 1 O pz
8 -0.105844 1 O py 25 0.083010 1 O dxy
9 0.056006 1 O pz 4 -0.053607 1 O py
Vector 14 Occ=0.000000D+00 E= 6.701434D-01
MO Center= 7.4D-01, -2.8D-16, -5.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.063687 2 H pz 38 0.562839 2 H py
13 -0.339101 1 O pz 17 -0.194493 1 O pz
12 -0.179432 1 O py 9 -0.103258 1 O pz
16 -0.102914 1 O py 26 0.063072 1 O dxz
8 -0.054638 1 O py 5 -0.053705 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.622244D-01
MO Center= -6.0D-01, 1.8D-16, -2.0D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.556130 1 O px 31 -3.313944 2 H s
10 3.228640 1 O s 37 1.734455 2 H px
15 -1.440375 1 O px 14 -1.249670 1 O s
32 0.735701 2 H s 7 -0.386036 1 O px
33 0.350014 2 H s 24 0.251897 1 O dxx
Vector 16 Occ=0.000000D+00 E= 8.869521D-01
MO Center= 7.3D-02, -1.1D-14, 8.1D-16, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.288470 1 O s 14 -3.774312 1 O s
6 -2.472059 1 O s 29 -1.166359 1 O dzz
24 -1.158806 1 O dxx 27 -1.152126 1 O dyy
32 1.123702 2 H s 31 -1.109765 2 H s
33 0.850732 2 H s 15 -0.797571 1 O px
Vector 17 Occ=0.000000D+00 E= 9.495811D-01
MO Center= -1.8D-01, 8.5D-15, -4.5D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.549749 1 O py 13 -0.820033 1 O pz
8 -0.709633 1 O py 16 -0.704807 1 O py
9 0.375495 1 O pz 17 0.372941 1 O pz
4 -0.226922 1 O py 38 -0.197980 2 H py
5 0.120073 1 O pz 39 0.104759 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.892428D-01
MO Center= -1.8D-01, 2.4D-15, 4.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.536306 1 O pz 12 0.812920 1 O py
9 -0.723415 1 O pz 17 -0.689193 1 O pz
8 -0.382787 1 O py 16 -0.364679 1 O py
5 -0.230037 1 O pz 39 -0.187569 2 H pz
4 -0.121722 1 O py 38 -0.099250 2 H py
Vector 19 Occ=0.000000D+00 E= 1.274182D+00
MO Center= 8.1D-01, 1.4D-16, -6.1D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.357155 2 H s 10 2.297247 1 O s
37 2.297223 2 H px 31 -1.464510 2 H s
14 1.079197 1 O s 7 0.748400 1 O px
15 0.704779 1 O px 11 0.629476 1 O px
6 0.285650 1 O s 33 0.243160 2 H s
Vector 20 Occ=0.000000D+00 E= 1.419252D+00
MO Center= -1.1D-01, -7.8D-17, -3.0D-17, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970568 1 O dyz 27 0.712940 1 O dyy
29 -0.712961 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.420074D+00
MO Center= -1.1D-01, 3.7D-16, 4.1D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.423000 1 O dyz 27 -0.534082 1 O dyy
10 0.463299 1 O s 29 0.434513 1 O dzz
31 -0.287760 2 H s 37 0.206164 2 H px
11 0.184508 1 O px 14 -0.062869 1 O s
32 -0.057513 2 H s 7 0.041817 1 O px
Vector 22 Occ=0.000000D+00 E= 1.714222D+00
MO Center= 6.8D-02, -3.7D-17, 9.2D-18, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.794120 1 O dxy 26 -0.949339 1 O dxz
38 -0.779504 2 H py 12 0.442016 1 O py
39 0.412466 2 H pz 13 -0.233888 1 O pz
35 0.052250 2 H py 8 -0.036631 1 O py
36 -0.027648 2 H pz
Vector 23 Occ=0.000000D+00 E= 1.752385D+00
MO Center= 6.1D-02, 1.1D-16, 2.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.796499 1 O dxz 25 0.950598 1 O dxy
39 -0.770002 2 H pz 13 0.440126 1 O pz
38 -0.407438 2 H py 12 0.232888 1 O py
36 0.054773 2 H pz 9 -0.038446 1 O pz
35 0.028982 2 H py
Vector 24 Occ=0.000000D+00 E= 2.173804D+00
MO Center= 1.1D-01, 2.1D-16, 1.6D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.124095 2 H s 10 -5.646520 1 O s
11 -3.879731 1 O px 37 -2.795153 2 H px
32 -1.922340 2 H s 14 1.601654 1 O s
24 -1.550226 1 O dxx 15 1.089937 1 O px
30 -0.809433 2 H s 29 0.666606 1 O dzz
Vector 25 Occ=0.000000D+00 E= 2.528675D+00
MO Center= 4.4D-01, 1.5D-16, -7.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.093278 1 O s 29 -1.400589 1 O dzz
27 -1.386763 1 O dyy 30 -1.258321 2 H s
32 -1.165022 2 H s 11 1.103225 1 O px
37 0.583828 2 H px 6 -0.545463 1 O s
14 -0.504173 1 O s 33 0.492308 2 H s
Vector 26 Occ=0.000000D+00 E= 2.959713D+00
MO Center= -1.1D-01, -1.8D-16, -4.0D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.756076 1 O s 24 -2.371394 1 O dxx
14 -2.044807 1 O s 27 -1.909388 1 O dyy
29 -1.911124 1 O dzz 32 0.982250 2 H s
30 0.778149 2 H s 31 -0.630542 2 H s
6 -0.538181 1 O s 2 -0.348472 1 O s
Vector 27 Occ=0.000000D+00 E= 3.678401D+00
MO Center= 8.1D-01, 3.4D-17, -3.9D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.090038 2 H py 38 -0.594841 2 H py
36 -0.576782 2 H pz 39 0.314753 2 H pz
25 -0.269515 1 O dxy 8 0.148758 1 O py
4 -0.143748 1 O py 26 0.142611 1 O dxz
16 0.120045 1 O py 9 -0.078714 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.689450D+00
MO Center= 8.1D-01, -1.5D-17, -4.6D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.090742 2 H pz 39 -0.594135 2 H pz
35 0.577154 2 H py 38 -0.314380 2 H py
26 -0.274119 1 O dxz 25 -0.145047 1 O dxy
9 0.141584 1 O pz 5 -0.138959 1 O pz
17 0.118394 1 O pz 8 0.074918 1 O py
Vector 29 Occ=0.000000D+00 E= 4.047590D+00
MO Center= 5.8D-01, -1.2D-17, 7.9D-18, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324362 2 H s 34 1.251603 2 H px
31 -0.929869 2 H s 24 0.844587 1 O dxx
11 0.636181 1 O px 14 -0.598561 1 O s
37 -0.600959 2 H px 3 0.521871 1 O px
15 -0.485517 1 O px 10 -0.369138 1 O s
Vector 30 Occ=0.000000D+00 E= 4.838660D+00
MO Center= -1.0D-01, -5.0D-16, 2.2D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.340517 1 O py 4 -1.114358 1 O py
12 -0.783647 1 O py 9 -0.709321 1 O pz
5 0.589651 1 O pz 13 0.414659 1 O pz
16 0.261694 1 O py 35 -0.179347 2 H py
17 -0.138473 1 O pz 38 0.128423 2 H py
Vector 31 Occ=0.000000D+00 E= 4.902595D+00
MO Center= -1.0D-01, 3.5D-17, 3.0D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.339217 1 O pz 5 -1.115525 1 O pz
13 -0.778246 1 O pz 8 0.708633 1 O py
4 -0.590269 1 O py 12 -0.411801 1 O py
17 0.259810 1 O pz 36 -0.174225 2 H pz
16 0.137476 1 O py 39 0.124991 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.758009D+00
MO Center= 1.3D-01, -5.4D-18, -2.5D-18, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972169 1 O px 31 -1.934958 2 H s
24 1.317733 1 O dxx 3 -1.219084 1 O px
34 0.924092 2 H px 37 0.729210 2 H px
10 0.722251 1 O s 11 0.533158 1 O px
30 -0.518594 2 H s 32 0.257508 2 H s
Vector 33 Occ=0.000000D+00 E= 6.598649D+00
MO Center= -1.1D-01, -2.1D-16, 7.3D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.609005 1 O dyz 28 -0.748282 1 O dyz
21 -0.579856 1 O dyy 23 0.514400 1 O dzz
27 0.270769 1 O dyy 29 -0.238125 1 O dzz
31 0.110616 2 H s 10 -0.103011 1 O s
11 -0.078642 1 O px 37 -0.060201 2 H px
Vector 34 Occ=0.000000D+00 E= 6.600173D+00
MO Center= -1.1D-01, -2.1D-19, -9.2D-18, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095638 1 O dyz 21 0.805524 1 O dyy
23 -0.805511 1 O dzz 28 -0.509516 1 O dyz
27 -0.374601 1 O dyy 29 0.374595 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.747347D+00
MO Center= -1.1D-01, 8.7D-17, -5.5D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751486 1 O dxy 25 -1.011930 1 O dxy
20 -0.926781 1 O dxz 26 0.535452 1 O dxz
38 0.240243 2 H py 12 -0.142820 1 O py
39 -0.127122 2 H pz 13 0.075572 1 O pz
8 0.027352 1 O py
Vector 36 Occ=0.000000D+00 E= 6.808085D+00
MO Center= -1.1D-01, -4.7D-17, -8.5D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751575 1 O dxz 26 -1.007923 1 O dxz
19 0.926828 1 O dxy 25 -0.533332 1 O dxy
39 0.238467 2 H pz 13 -0.142075 1 O pz
38 0.126182 2 H py 12 -0.075178 1 O py
9 0.027174 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.282004D+00
MO Center= -8.8D-02, -7.1D-18, -2.4D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.539113 1 O s 31 -2.100165 2 H s
11 1.465981 1 O px 18 -1.196987 1 O dxx
37 1.077790 2 H px 24 0.813209 1 O dxx
29 -0.632364 1 O dzz 27 -0.608063 1 O dyy
23 0.598955 1 O dzz 21 0.545392 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.727037D+01
MO Center= -1.1D-01, 4.5D-18, 1.9D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.109090 1 O s 10 4.357048 1 O s
21 -3.288659 1 O dyy 23 -3.290194 1 O dzz
18 -3.270191 1 O dxx 27 -2.373657 1 O dyy
29 -2.372911 1 O dzz 24 -2.340471 1 O dxx
2 -1.981845 1 O s 14 -1.088833 1 O s
Vector 39 Occ=0.000000D+00 E= 6.519852D+01
MO Center= -1.1D-01, 2.3D-18, 8.9D-19, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.402879 1 O s 2 -4.187339 1 O s
10 4.019547 1 O s 1 2.680330 1 O s
21 -2.193017 1 O dyy 23 -2.192995 1 O dzz
18 -2.180241 1 O dxx 24 -1.984308 1 O dxx
27 -1.992791 1 O dyy 29 -1.992761 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918715D+01
MO Center= -1.1D-01, 5.0D-19, 5.8D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552884 1 O s 2 0.464279 1 O s
Vector 2 Occ=1.000000D+00 E=-9.589505D-01
MO Center= 1.1D-01, 1.2D-15, 5.2D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.555493 1 O s 10 0.351420 1 O s
2 -0.183665 1 O s 30 0.120853 2 H s
1 -0.119410 1 O s 31 0.095121 2 H s
7 0.087114 1 O px 3 0.055988 1 O px
11 0.038178 1 O px 24 0.032630 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.637388D-01
MO Center= -6.8D-02, -2.1D-16, -2.7D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.356042 1 O px 10 -0.285130 1 O s
31 0.253866 2 H s 3 0.251463 1 O px
11 0.236565 1 O px 6 -0.217306 1 O s
30 0.167296 2 H s 32 0.121600 2 H s
14 -0.100720 1 O s 2 0.069845 1 O s
Vector 4 Occ=1.000000D+00 E=-3.294993D-01
MO Center= -8.0D-02, -4.9D-16, -8.3D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.389610 1 O pz 13 0.348064 1 O pz
5 0.270018 1 O pz 8 0.206162 1 O py
12 0.184177 1 O py 4 0.142881 1 O py
17 0.089436 1 O pz 16 0.047325 1 O py
39 0.031744 2 H pz 26 0.027894 1 O dxz
Vector 5 Occ=0.000000D+00 E=-1.859743D-01
MO Center= -7.5D-02, -1.2D-15, 6.2D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.358437 1 O py 12 0.350706 1 O py
4 0.245018 1 O py 9 -0.189667 1 O pz
13 -0.185576 1 O pz 16 0.158348 1 O py
5 -0.129650 1 O pz 17 -0.083790 1 O pz
38 0.039739 2 H py
Vector 6 Occ=0.000000D+00 E=-1.422843D-02
MO Center= 1.3D+00, 2.0D-15, -3.6D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.173841 2 H s 14 -0.782276 1 O s
32 0.562815 2 H s 15 -0.236807 1 O px
6 -0.171429 1 O s 7 -0.115409 1 O px
11 -0.102743 1 O px 3 -0.078609 1 O px
31 0.058294 2 H s 37 0.057391 2 H px
Vector 7 Occ=0.000000D+00 E= 1.277407D-01
MO Center= 5.8D-01, 2.0D-16, 8.1D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.830378 2 H s 14 -1.429184 1 O s
33 -1.133972 2 H s 11 -0.608010 1 O px
10 -0.440381 1 O s 15 -0.268767 1 O px
31 0.261241 2 H s 7 -0.209879 1 O px
3 -0.158926 1 O px 37 -0.089405 2 H px
Vector 8 Occ=0.000000D+00 E= 1.512522D-01
MO Center= -3.8D-01, -1.8D-14, -4.1D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.657639 2 H s 10 -1.447196 1 O s
15 -1.251061 1 O px 33 -1.127770 2 H s
14 0.797486 1 O s 11 0.226384 1 O px
24 0.197901 1 O dxx 27 0.143243 1 O dyy
29 0.141933 1 O dzz 37 0.076565 2 H px
Vector 9 Occ=0.000000D+00 E= 1.515171D-01
MO Center= -9.4D-02, 1.8D-14, 3.5D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.089794 1 O pz 16 0.576772 1 O py
13 -0.456300 1 O pz 12 -0.241501 1 O py
9 -0.127413 1 O pz 5 -0.122983 1 O pz
8 -0.067435 1 O py 4 -0.065090 1 O py
39 0.033483 2 H pz
Vector 10 Occ=0.000000D+00 E= 1.643874D-01
MO Center= -9.8D-02, 9.8D-16, -5.1D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.091383 1 O py 17 -0.577612 1 O pz
12 -0.508563 1 O py 13 0.269151 1 O pz
8 -0.149065 1 O py 4 -0.137462 1 O py
9 0.078891 1 O pz 5 0.072750 1 O pz
38 0.028120 2 H py
Vector 11 Occ=0.000000D+00 E= 2.085445D-01
MO Center= 1.9D-01, -1.6D-15, 2.8D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.629741 1 O s 32 -4.167647 2 H s
15 2.777521 1 O px 10 -1.823633 1 O s
33 -1.110014 2 H s 11 -0.338720 1 O px
31 0.338769 2 H s 27 0.198220 1 O dyy
29 0.198567 1 O dzz 6 0.159477 1 O s
Vector 12 Occ=0.000000D+00 E= 4.946801D-01
MO Center= 9.9D-01, 1.2D-16, -4.3D-17, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.988263 2 H s 14 -2.387636 1 O s
31 -1.798846 2 H s 15 -1.500451 1 O px
33 -0.815091 2 H s 11 0.367829 1 O px
10 -0.349668 1 O s 37 -0.338593 2 H px
7 0.248817 1 O px 6 0.214861 1 O s
Vector 13 Occ=0.000000D+00 E= 6.692388D-01
MO Center= 7.4D-01, -1.8D-16, -3.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.066807 2 H pz 38 0.564604 2 H py
13 -0.351879 1 O pz 17 -0.188745 1 O pz
12 -0.186233 1 O py 9 -0.100787 1 O pz
16 -0.099892 1 O py 26 0.057109 1 O dxz
5 -0.053167 1 O pz 8 -0.053341 1 O py
Vector 14 Occ=0.000000D+00 E= 6.700002D-01
MO Center= 7.4D-01, 2.1D-16, -1.0D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.072022 2 H py 39 -0.567364 2 H pz
12 -0.382611 1 O py 13 0.202494 1 O pz
16 -0.173894 1 O py 8 -0.095045 1 O py
17 0.092034 1 O pz 25 0.051748 1 O dxy
4 -0.051433 1 O py 35 -0.050858 2 H py
Vector 15 Occ=0.000000D+00 E= 8.714026D-01
MO Center= -6.3D-01, 2.7D-16, 2.6D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.538628 1 O px 31 -3.300218 2 H s
10 2.909465 1 O s 37 1.751500 2 H px
15 -1.391099 1 O px 14 -1.054099 1 O s
32 0.667385 2 H s 7 -0.383381 1 O px
24 0.319461 1 O dxx 33 0.306252 2 H s
Vector 16 Occ=0.000000D+00 E= 9.056969D-01
MO Center= 1.1D-01, 1.6D-15, 2.5D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.460405 1 O s 14 -3.784922 1 O s
6 -2.481736 1 O s 31 -1.257950 2 H s
27 -1.175958 1 O dyy 29 -1.178915 1 O dzz
24 -1.162322 1 O dxx 32 1.123345 2 H s
11 0.869999 1 O px 33 0.859019 2 H s
Vector 17 Occ=0.000000D+00 E= 1.001463D+00
MO Center= -1.8D-01, -1.3D-15, -2.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.529177 1 O pz 12 0.809240 1 O py
9 -0.731036 1 O pz 17 -0.684748 1 O pz
8 -0.386864 1 O py 16 -0.362368 1 O py
5 -0.231624 1 O pz 39 -0.180605 2 H pz
4 -0.122576 1 O py 38 -0.095576 2 H py
Vector 18 Occ=0.000000D+00 E= 1.025165D+00
MO Center= -1.7D-01, -1.4D-16, 2.4D-17, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.507582 1 O py 13 -0.797814 1 O pz
8 -0.755537 1 O py 16 -0.674421 1 O py
9 0.399831 1 O pz 17 0.356905 1 O pz
4 -0.236742 1 O py 38 -0.164079 2 H py
5 0.125283 1 O pz 39 0.086831 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.284165D+00
MO Center= 8.0D-01, -1.5D-16, -1.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.341797 2 H s 10 2.304891 1 O s
37 2.300536 2 H px 31 -1.485733 2 H s
14 1.074160 1 O s 7 0.760677 1 O px
15 0.703431 1 O px 11 0.631456 1 O px
6 0.294684 1 O s 33 0.239927 2 H s
Vector 20 Occ=0.000000D+00 E= 1.472187D+00
MO Center= -1.1D-01, 5.2D-17, -9.4D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.972822 1 O dyz 27 0.714908 1 O dyy
29 -0.714909 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.478251D+00
MO Center= -1.1D-01, -8.8D-17, 3.6D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.430109 1 O dyz 27 -0.492939 1 O dyy
29 0.480082 1 O dzz 31 0.075397 2 H s
37 -0.052247 2 H px 11 -0.045975 1 O px
10 -0.040895 1 O s
Vector 22 Occ=0.000000D+00 E= 1.759759D+00
MO Center= 5.9D-02, -3.4D-17, -5.9D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.797517 1 O dxz 25 0.951129 1 O dxy
39 -0.767360 2 H pz 13 0.440546 1 O pz
38 -0.406037 2 H py 12 0.233108 1 O py
36 0.055725 2 H pz 9 -0.039365 1 O pz
35 0.029486 2 H py
Vector 23 Occ=0.000000D+00 E= 1.763754D+00
MO Center= 5.6D-02, 7.4D-17, -4.5D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.799828 1 O dxy 26 -0.952352 1 O dxz
38 -0.764159 2 H py 12 0.440292 1 O py
39 0.404343 2 H pz 13 -0.232974 1 O pz
35 0.055702 2 H py 8 -0.040513 1 O py
36 -0.029474 2 H pz
Vector 24 Occ=0.000000D+00 E= 2.184973D+00
MO Center= 1.3D-01, -1.9D-16, 5.0D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.114625 2 H s 10 -5.568678 1 O s
11 -3.835704 1 O px 37 -2.765731 2 H px
32 -1.964966 2 H s 14 1.604379 1 O s
24 -1.532444 1 O dxx 15 1.088609 1 O px
30 -0.851713 2 H s 27 0.638190 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.541977D+00
MO Center= 4.2D-01, 4.6D-17, -2.8D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.043711 1 O s 27 -1.353367 1 O dyy
29 -1.352209 1 O dzz 30 -1.253835 2 H s
11 1.202262 1 O px 32 -1.138018 2 H s
37 0.657107 2 H px 6 -0.533717 1 O s
14 -0.479313 1 O s 33 0.480069 2 H s
Vector 26 Occ=0.000000D+00 E= 2.992405D+00
MO Center= -1.3D-01, 3.4D-16, 2.9D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.792863 1 O s 24 -2.378669 1 O dxx
14 -2.027784 1 O s 27 -1.932754 1 O dyy
29 -1.937409 1 O dzz 32 0.926080 2 H s
30 0.736120 2 H s 31 -0.578940 2 H s
6 -0.526124 1 O s 2 -0.354928 1 O s
Vector 27 Occ=0.000000D+00 E= 3.681581D+00
MO Center= 8.1D-01, -1.5D-16, 1.0D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.091731 2 H py 38 -0.594777 2 H py
36 -0.577619 2 H pz 39 0.314688 2 H pz
25 -0.276019 1 O dxy 26 0.146037 1 O dxz
4 -0.133381 1 O py 8 0.131239 1 O py
16 0.116428 1 O py 5 0.070569 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.683871D+00
MO Center= 8.1D-01, 8.7D-18, -3.2D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.091169 2 H pz 39 -0.594591 2 H pz
35 0.577321 2 H py 38 -0.314589 2 H py
26 -0.275795 1 O dxz 25 -0.145919 1 O dxy
9 0.137740 1 O pz 5 -0.136507 1 O pz
17 0.117735 1 O pz 8 0.072877 1 O py
Vector 29 Occ=0.000000D+00 E= 4.052466D+00
MO Center= 5.8D-01, 1.1D-17, 9.8D-18, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.324171 2 H s 34 1.255585 2 H px
31 -0.928901 2 H s 24 0.837777 1 O dxx
11 0.632101 1 O px 14 -0.602965 1 O s
37 -0.601384 2 H px 3 0.518432 1 O px
15 -0.484413 1 O px 10 -0.350681 1 O s
Vector 30 Occ=0.000000D+00 E= 4.924835D+00
MO Center= -1.0D-01, -2.2D-16, -3.4D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.337957 1 O pz 5 -1.116322 1 O pz
13 -0.775564 1 O pz 8 0.708232 1 O py
4 -0.590913 1 O py 12 -0.410536 1 O py
17 0.259086 1 O pz 36 -0.171520 2 H pz
16 0.137144 1 O py 39 0.123215 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.953664D+00
MO Center= -1.0D-01, -5.5D-16, 3.4D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.331856 1 O py 4 -1.119813 1 O py
12 -0.769889 1 O py 9 -0.705004 1 O pz
5 0.592761 1 O pz 13 0.407533 1 O pz
16 0.257554 1 O py 35 -0.167725 2 H py
17 -0.136334 1 O pz 38 0.120778 2 H py
Vector 32 Occ=0.000000D+00 E= 5.782116D+00
MO Center= 1.2D-01, -3.2D-18, 1.4D-18, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972245 1 O px 31 -1.927342 2 H s
24 1.313771 1 O dxx 3 -1.221020 1 O px
34 0.919522 2 H px 37 0.727680 2 H px
10 0.718041 1 O s 11 0.529912 1 O px
30 -0.518289 2 H s 32 0.255286 2 H s
Vector 33 Occ=0.000000D+00 E= 6.698655D+00
MO Center= -1.1D-01, -7.5D-19, 1.1D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.095226 1 O dyz 21 0.805683 1 O dyy
23 -0.805698 1 O dzz 28 -0.504459 1 O dyz
27 -0.371095 1 O dyy 29 0.371104 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.713774D+00
MO Center= -1.1D-01, 4.4D-17, 6.5D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.610611 1 O dyz 28 -0.740944 1 O dyz
23 0.564328 1 O dzz 21 -0.530374 1 O dyy
29 -0.265542 1 O dzz 27 0.238063 1 O dyy
31 -0.066650 2 H s 10 0.066144 1 O s
11 0.047374 1 O px 18 -0.036184 1 O dxx
Vector 35 Occ=0.000000D+00 E= 6.825500D+00
MO Center= -1.1D-01, -3.1D-17, -7.4D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.751608 1 O dxz 26 -1.006023 1 O dxz
19 0.926872 1 O dxy 25 -0.532342 1 O dxy
39 0.237770 2 H pz 13 -0.141815 1 O pz
38 0.125817 2 H py 12 -0.075042 1 O py
9 0.027079 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.849424D+00
MO Center= -1.1D-01, 1.2D-16, -6.8D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.751686 1 O dxy 25 -1.002147 1 O dxy
20 -0.926913 1 O dxz 26 0.530291 1 O dxz
38 0.236876 2 H py 12 -0.141236 1 O py
39 -0.125344 2 H pz 13 0.074736 1 O pz
8 0.026701 1 O py
Vector 37 Occ=0.000000D+00 E= 7.325520D+00
MO Center= -8.9D-02, 4.3D-18, 7.9D-18, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.555492 1 O s 31 -2.094304 2 H s
11 1.460936 1 O px 18 -1.201138 1 O dxx
37 1.071742 2 H px 24 0.800850 1 O dxx
27 -0.637030 1 O dyy 29 -0.622887 1 O dzz
21 0.586851 1 O dyy 23 0.553639 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.731694D+01
MO Center= -1.1D-01, -8.8D-19, 3.7D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.108490 1 O s 10 4.353810 1 O s
21 -3.289726 1 O dyy 23 -3.289833 1 O dzz
18 -3.269156 1 O dxx 27 -2.372251 1 O dyy
29 -2.372120 1 O dzz 24 -2.340454 1 O dxx
2 -1.981306 1 O s 14 -1.088242 1 O s
Vector 39 Occ=0.000000D+00 E= 6.521874D+01
MO Center= -1.1D-01, 5.6D-19, 8.4D-19, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.403357 1 O s 2 -4.187492 1 O s
10 4.019324 1 O s 1 2.680243 1 O s
21 -2.193082 1 O dyy 23 -2.193131 1 O dzz
18 -2.180385 1 O dxx 24 -1.984362 1 O dxx
27 -1.992779 1 O dyy 29 -1.992771 1 O dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 8 9
overlap 1.000 0.999 0.999 0.988 1.000 0.999 0.999 0.989 0.999 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 0.999 1.000 0.998 0.998 0.997 1.000 0.998 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 27 28 29 31
overlap 0.997 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.10268351 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.214175026344 0.000000000000
0.000000000000 0.000000000000 3.214175026344
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.676688 0.465193 0.276649 -0.065155
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 -3.529689 -3.417174 -3.126470 3.013955
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 -4.359905 -2.680944 -1.678961 0.000000
2 0 1 1 -0.423459 -0.022640 -0.400820 0.000000
2 0 0 2 -4.936100 -2.711750 -2.224350 0.000000
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-121815.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4.3 date: Wed Jun 16 09:02:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 4.4
Time prior to 1st pass: 4.4
Total DFT energy = -75.765120506212
One electron energy = -112.643476379334
Coulomb energy = 41.399869962877
Exchange-Corr. energy = -8.890135704431
Nuclear repulsion energy = 4.368621614676
Numeric. integr. density = 8.999999964579
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.201822 0.000000 0.000000 0.005060 0.000000 0.000000
2 H 1.629419 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 5.2 date: Wed Jun 16 09:02:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 5.3
Time prior to 1st pass: 5.3
Total DFT energy = -75.765121523250
One electron energy = -112.560058776748
Coulomb energy = 41.358495278368
Exchange-Corr. energy = -8.884982963562
Nuclear repulsion energy = 4.321424938693
Numeric. integr. density = 8.999999574901
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.221822 0.000000 0.000000 -0.004838 -0.000000 0.000000
2 H 1.629419 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 6.1 date: Wed Jun 16 09:02:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 6.1
Time prior to 1st pass: 6.1
Total DFT energy = -75.765145651774
One electron energy = -112.601537568266
Coulomb energy = 41.379109093932
Exchange-Corr. energy = -8.887548209364
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741468
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.010000 0.000000 0.000008 0.000029 -0.000018
2 H 1.629419 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 6.8 date: Wed Jun 16 09:02:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 6.9
Time prior to 1st pass: 6.9
Total DFT energy = -75.765145651774
One electron energy = -112.601537568265
Coulomb energy = 41.379109093932
Exchange-Corr. energy = -8.887548209364
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741468
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 -0.010000 0.000000 0.000008 -0.000029 0.000018
2 H 1.629419 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 7.6 date: Wed Jun 16 09:02:12 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 7.7
Time prior to 1st pass: 7.7
Total DFT energy = -75.765145721865
One electron energy = -112.601540553047
Coulomb energy = 41.379112457934
Exchange-Corr. energy = -8.887548658675
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741467
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.010000 0.000008 -0.000030 0.000016
2 H 1.629419 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 8.4 date: Wed Jun 16 09:02:12 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 8.4
Time prior to 1st pass: 8.4
Total DFT energy = -75.765145721865
One electron energy = -112.601540553047
Coulomb energy = 41.379112457934
Exchange-Corr. energy = -8.887548658675
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741467
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 -0.010000 0.000008 0.000030 -0.000016
2 H 1.629419 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 9.2 date: Wed Jun 16 09:02:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 9.2
Time prior to 1st pass: 9.2
Total DFT energy = -75.765121523261
One electron energy = -112.560058776773
Coulomb energy = 41.358495278388
Exchange-Corr. energy = -8.884982963569
Nuclear repulsion energy = 4.321424938693
Numeric. integr. density = 8.999999574901
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7525 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.000000 -0.004838 0.000000 -0.000000
2 H 1.639419 0.000000 0.000000 0.004838 -0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 10.0 date: Wed Jun 16 09:02:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 10.1
Time prior to 1st pass: 10.1
Total DFT energy = -75.765120506212
One electron energy = -112.643476379336
Coulomb energy = 41.399869962880
Exchange-Corr. energy = -8.890135704431
Nuclear repulsion energy = 4.368621614676
Numeric. integr. density = 8.999999964579
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.000000 0.005060 0.000000 0.000000
2 H 1.619419 0.000000 0.000000 -0.005060 -0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 10.9 date: Wed Jun 16 09:02:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 10.9
Time prior to 1st pass: 10.9
Total DFT energy = -75.765145651758
One electron energy = -112.601537568276
Coulomb energy = 41.379109093960
Exchange-Corr. energy = -8.887548209366
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741468
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.000000 0.000008 -0.000029 0.000018
2 H 1.629419 0.010000 0.000000 -0.000008 0.000029 -0.000018
atom: 2 xyz: 2(-) wall time: 11.7 date: Wed Jun 16 09:02:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 11.7
Time prior to 1st pass: 11.7
Total DFT energy = -75.765145651758
One electron energy = -112.601537568276
Coulomb energy = 41.379109093960
Exchange-Corr. energy = -8.887548209366
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741468
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.000000 0.000008 0.000029 -0.000018
2 H 1.629419 -0.010000 0.000000 -0.000008 -0.000029 0.000018
atom: 2 xyz: 3(+) wall time: 12.5 date: Wed Jun 16 09:02:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 12.5
Time prior to 1st pass: 12.5
Total DFT energy = -75.765145721849
One electron energy = -112.601540553056
Coulomb energy = 41.379112457961
Exchange-Corr. energy = -8.887548658677
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741467
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.000000 0.000008 0.000030 -0.000016
2 H 1.629419 0.000000 0.010000 -0.000008 -0.000030 0.000016
atom: 2 xyz: 3(-) wall time: 13.2 date: Wed Jun 16 09:02:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 13.3
Time prior to 1st pass: 13.3
Total DFT energy = -75.765145721849
One electron energy = -112.601540553057
Coulomb energy = 41.379112457961
Exchange-Corr. energy = -8.887548658677
Nuclear repulsion energy = 4.344831031923
Numeric. integr. density = 8.999999741467
Total iterative time = 0.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.211822 0.000000 0.000000 0.000008 -0.000030 0.000016
2 H 1.629419 0.000000 -0.010000 -0.000008 0.000030 -0.000016
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6
1 0.4949 -0.0000 -0.0000 -0.4949 0.0000 0.0000
2 -0.0000 0.0029 -0.0024 -0.0000 -0.0029 0.0030
3 -0.0000 -0.0024 0.0016 -0.0000 0.0018 -0.0016
4 -0.4949 -0.0000 -0.0000 0.4949 -0.0000 -0.0000
5 0.0000 -0.0029 0.0018 -0.0000 0.0029 -0.0024
6 0.0000 0.0030 -0.0016 -0.0000 -0.0024 0.0016
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.1202 [ -0.5771]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.1202 [ 0.5771]
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/ = -0.3651 [ -1.7535]
d_dipole_y/ = -0.0044 [ -0.0213]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.3651 [ 1.7535]
d_dipole_y/ = 0.0044 [ 0.0213]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0038 [ -0.0180]
d_dipole_z/ = -0.3667 [ -1.7614]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0038 [ 0.0180]
d_dipole_z/ = 0.3667 [ 1.7614]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-121815.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-121815.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-121815.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
--------------------------------------------------------------------------
O 1 -2.1182177D-01 0.0000000D+00 0.0000000D+00 1.5994910D+01
H 2 1.6294195D+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 3.09416D+01
2 -8.44031D-07 1.82809D-01
3 -8.39685D-07 -1.48409D-01 9.79339D-02
4 -1.23265D+02 -8.32111D-11 -1.96738D-10 4.91066D+02
5 6.72497D-06 -7.28277D-01 4.40827D-01 -1.33955D-05 2.90131D+00
6 6.69042D-06 7.41640D-01 -3.90150D-01 -1.33261D-05 -2.35536D+00 1.55428D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -90.38 -10.96 0.01 43.97 362.64 3714.00
1 0.00000 0.00000 0.24252 0.00001 0.00000 -0.06088
2 0.11767 -0.14449 -0.00001 0.15808 -0.05299 0.00000
3 -0.02018 -0.19465 0.00001 -0.15257 0.03079 0.00000
4 0.00000 0.00000 0.24252 0.00001 0.00000 0.96614
5 -0.43838 -0.16926 -0.00001 0.42862 0.76662 -0.00000
6 -0.75752 -0.17597 0.00001 0.20618 -0.58730 -0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -90.381 || 0.000 0.991 1.309
2 -10.960 || 0.000 0.043 -0.032
3 0.010 || -0.000 -0.000 0.000
4 43.974 || 0.000 0.482 0.637
5 362.644 || 0.000 1.424 -1.074
6 3714.005 || 0.593 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -90.381 || 0.116793 2.695 113.855 23.541
2 -10.960 || 0.000126 0.003 0.123 0.025
3 0.010 || 0.000000 0.000 0.000 0.000
4 43.974 || 0.027648 0.638 26.952 5.573
5 362.644 || 0.137886 3.181 134.418 27.792
6 3714.005 || 0.015228 0.351 14.845 3.069
----------------------------------------------------------------------------
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:7.5232D-37
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 3.09416D+01
2 -3.10291D-22 0.00000D+00
3 -3.10291D-22 2.71137D-17 0.00000D+00
4 -1.23265D+02 1.10174D-21 1.21451D-21 4.91066D+02
5 6.18071D-22 0.00000D+00 0.00000D+00 -1.64152D-21 0.00000D+00
6 8.24094D-22 0.00000D+00 0.00000D+00 -1.64152D-21 4.30314D-16 0.00000D+00
center of mass
--------------
x = -0.10268351 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.214175026344 0.000000000000
0.000000000000 0.000000000000 3.214175026344
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 18.729589 cm-1 ( 26.947098 K)
C= 18.729589 cm-1 ( 26.947098 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 5.307 kcal/mol ( 0.008457 au)
Thermal correction to Energy = 6.787 kcal/mol ( 0.010816 au)
Thermal correction to Enthalpy = 7.380 kcal/mol ( 0.011760 au)
Total Entropy = 41.182 cal/mol-K
- Translational = 34.421 cal/mol-K (mol. weight = 17.0027)
- Rotational = 6.761 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 4.966 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.000 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 3714.00
1 0.00000 0.00000 0.00000 0.00000 0.24252 -0.06088
2 0.00000 0.17680 0.17680 0.00000 0.00000 0.00000
3 0.00000 -0.17680 0.17680 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.24252 0.96614
5 0.70436 0.00000 0.00000 0.70436 0.00000 0.00000
6 -0.70436 0.00000 0.00000 0.70436 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.000 1.220 -1.228
2 -0.000 || 0.000 -0.306 0.308
3 0.000 || 0.000 -0.314 -0.315
4 0.000 || -0.000 1.250 1.253
5 0.000 || -0.000 -0.000 0.000
6 3714.005 || 0.593 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.129881 2.996 126.614 26.179
2 -0.000 || 0.008184 0.189 7.978 1.649
3 0.000 || 0.008559 0.197 8.343 1.725
4 0.000 || 0.135830 3.134 132.414 27.378
5 0.000 || 0.000000 0.000 0.000 0.000
6 3714.005 || 0.015228 0.351 14.845 3.069
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 9.3s wall: 10.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.21182177 0.00000000 0.00000000 1.576
2 1.62941946 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 64, 0 ) 0
number of -cosmo- surface points = 176
molecular surface = 34.492 angstrom**2
molecular volume = 16.991 angstrom**3
G(cav/disp) = 1.032 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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=H1O1 charge=0 mult=2
Time after variat. SCF: 14.1
Time prior to 1st pass: 14.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256668
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -75.7651457542 -8.01D+01 1.71D-08 1.94D-12 14.2
1.31D-07 3.73D-12
d= 0,ls=0.0,diis 2 -75.7651457542 -1.93D-11 8.26D-09 1.80D-12 14.3
6.86D-08 3.82D-12
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255932
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -75.7736010089 -8.46D-03 1.50D-03 1.56D-03 14.5
1.59D-03 1.31D-03
d= 0,ls=0.0,diis 2 -75.7750877167 -1.49D-03 2.76D-04 4.64D-04 14.6
2.69D-04 3.79D-04
d= 0,ls=0.0,diis 3 -75.7751970312 -1.09D-04 1.30D-04 1.79D-04 14.8
1.33D-04 1.37D-04
d= 0,ls=0.0,diis 4 -75.7752505838 -5.36D-05 2.36D-05 2.92D-06 15.0
2.77D-05 2.23D-06
d= 0,ls=0.0,diis 5 -75.7752516000 -1.02D-06 2.28D-06 5.29D-08 15.2
9.38D-06 6.03D-08
d= 0,ls=0.0,diis 6 -75.7752517146 -1.15D-07 1.26D-06 8.87D-09 15.4
1.06D-05 2.01D-08
d= 0,ls=0.0,diis 7 -75.7752518300 -1.15D-07 1.29D-06 8.75D-09 15.6
1.09D-05 2.00D-08
d= 0,ls=0.0,diis 8 -75.7752519495 -1.20D-07 7.86D-06 8.76D-09 15.7
6.69D-05 2.00D-08
d= 0,ls=0.0,diis 9 -75.7752512206 7.29D-07 1.36D-04 8.67D-09 15.9
1.15D-03 1.98D-08
d= 0,ls=0.0,diis 10 -75.7752393106 1.19D-05 2.39D-04 5.86D-07 16.1
1.89D-03 3.36D-07
d= 0,ls=0.0,diis 11 -75.7752142066 2.51D-05 1.38D-04 2.96D-05 16.3
1.07D-03 1.64D-05
d= 0,ls=0.0,diis 12 -75.7752305196 -1.63D-05 2.00D-04 5.09D-06 16.5
1.52D-03 2.84D-06
d= 0,ls=0.0,diis 13 -75.7752042959 2.62D-05 1.66D-05 4.99D-05 16.7
1.32D-04 2.77D-05
d= 0,ls=0.0,diis 14 -75.7752028109 1.49D-06 1.01D-04 5.23D-05 16.9
7.66D-04 2.91D-05
d= 0,ls=0.0,diis 15 -75.7751881238 1.47D-05 2.26D-06 8.56D-05 17.1
1.30D-05 4.74D-05
d= 0,ls=0.0,diis 16 -75.7751873789 7.45D-07 8.40D-06 8.75D-05 17.2
1.23D-05 4.85D-05
d= 0,ls=0.0,diis 17 -75.7751832479 4.13D-06 4.44D-05 9.86D-05 17.4
2.16D-04 5.45D-05
d= 0,ls=0.0,diis 18 -75.7751990487 -1.58D-05 1.05D-04 5.58D-05 17.6
4.10D-04 3.09D-05
d= 0,ls=0.0,diis 19 -75.7752203922 -2.13D-05 1.13D-04 1.16D-06 17.8
9.54D-04 6.39D-07
d= 0,ls=0.0,diis 20 -75.7752173467 3.05D-06 3.52D-05 7.05D-06 18.0
1.58D-04 3.91D-06
d= 0,ls=0.0,diis 21 -75.7752198466 -2.50D-06 9.72D-06 3.01D-07 18.2
4.27D-05 1.67D-07
d= 0,ls=0.0,diis 22 -75.7752199585 -1.12D-07 1.00D-06 1.53D-09 18.4
7.16D-06 8.52D-10
Total DFT energy = -75.775219958511
One electron energy = -112.699248654015
Coulomb energy = 41.424571927418
Exchange-Corr. energy = -8.889450531511
Nuclear repulsion energy = 4.344895111305
COSMO energy = 0.044012188292
Numeric. integr. density = 8.999999745819
Total iterative time = 4.3s
COSMO solvation results
-----------------------
gas phase energy = -75.765145754219
sol phase energy = -75.775219958511
(electrostatic) solvation energy = 0.010074204292 ( 6.32 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921213D+01
MO Center= -1.1D-01, -2.9D-17, 1.7D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552311 1 O s 2 0.463743 1 O s
Vector 2 Occ=1.000000D+00 E=-1.028174D+00
MO Center= 6.6D-02, -9.0D-15, 5.9D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.586914 1 O s 10 0.359150 1 O s
2 -0.191245 1 O s 1 -0.124104 1 O s
30 0.104649 2 H s 7 0.077765 1 O px
31 0.064810 2 H s 3 0.047889 1 O px
11 0.032922 1 O px 24 0.025212 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.904344D-01
MO Center= -6.6D-02, -8.6D-15, 7.7D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.377697 1 O px 3 0.263953 1 O px
11 0.263870 1 O px 10 -0.235733 1 O s
31 0.213452 2 H s 6 -0.183969 1 O s
30 0.162315 2 H s 32 0.082614 2 H s
14 -0.077504 1 O s 2 0.058351 1 O s
Vector 4 Occ=1.000000D+00 E=-4.301876D-01
MO Center= -9.1D-02, 1.4D-14, -1.5D-14, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.332804 1 O py 9 -0.332745 1 O pz
12 0.275177 1 O py 13 -0.275129 1 O pz
4 0.225884 1 O py 5 -0.225845 1 O pz
16 0.037524 1 O py 17 -0.037517 1 O pz
Vector 5 Occ=1.000000D+00 E=-3.619565D-01
MO Center= -8.8D-02, -9.2D-16, 1.6D-15, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316656 1 O py 9 0.316712 1 O pz
12 0.282305 1 O py 13 0.282355 1 O pz
4 0.218998 1 O py 5 0.219037 1 O pz
16 0.062666 1 O py 17 0.062677 1 O pz
Vector 6 Occ=0.000000D+00 E=-3.006276D-03
MO Center= 1.0D+00, -1.0D-14, 6.6D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.204554 2 H s 14 -0.397371 1 O s
15 -0.202937 1 O px 6 -0.185635 1 O s
32 0.176077 2 H s 10 -0.093391 1 O s
7 -0.088102 1 O px 31 0.069233 2 H s
37 0.059666 2 H px 3 -0.055206 1 O px
Vector 7 Occ=0.000000D+00 E= 1.258192D-01
MO Center= -7.4D-01, -6.0D-14, 2.3D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.151286 1 O s 15 -1.002992 1 O px
10 -0.741002 1 O s 11 0.558922 1 O px
33 -0.297457 2 H s 31 -0.221064 2 H s
24 0.147906 1 O dxx 7 0.143806 1 O px
3 0.115625 1 O px 37 0.106029 2 H px
Vector 8 Occ=0.000000D+00 E= 1.393094D-01
MO Center= -1.0D-01, 5.5D-14, -5.5D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.861779 1 O py 17 -0.861721 1 O pz
12 -0.310974 1 O py 13 0.310956 1 O pz
8 -0.098375 1 O py 9 0.098369 1 O pz
4 -0.090304 1 O py 5 0.090298 1 O pz
Vector 9 Occ=0.000000D+00 E= 1.404087D-01
MO Center= -1.1D-01, 3.2D-14, 3.2D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.869727 1 O py 17 0.869787 1 O pz
12 -0.340992 1 O py 13 -0.341019 1 O pz
8 -0.102273 1 O py 9 -0.102280 1 O pz
4 -0.096197 1 O py 5 -0.096205 1 O pz
Vector 10 Occ=0.000000D+00 E= 1.500674D-01
MO Center= 1.0D+00, -2.6D-14, -2.2D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.312283 2 H s 33 -1.510063 2 H s
10 -1.205755 1 O s 15 -0.997381 1 O px
14 -0.747211 1 O s 11 -0.382396 1 O px
31 0.269843 2 H s 7 -0.174366 1 O px
30 0.121638 2 H s 3 -0.117945 1 O px
Vector 11 Occ=0.000000D+00 E= 2.046668D-01
MO Center= 3.1D-01, 6.6D-15, -4.5D-17, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.683691 1 O s 32 -4.167907 2 H s
15 2.702399 1 O px 10 -1.749011 1 O s
33 -1.159660 2 H s 11 -0.260370 1 O px
31 0.259207 2 H s 27 0.193854 1 O dyy
29 0.193853 1 O dzz 6 0.139142 1 O s
Vector 12 Occ=0.000000D+00 E= 5.109685D-01
MO Center= 1.0D+00, 2.5D-16, -2.1D-17, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.008688 2 H s 14 -2.457122 1 O s
31 -1.870221 2 H s 15 -1.511397 1 O px
33 -0.786920 2 H s 11 0.419972 1 O px
37 -0.281671 2 H px 7 0.237027 1 O px
10 -0.225921 1 O s 6 0.199161 1 O s
Vector 13 Occ=0.000000D+00 E= 6.846205D-01
MO Center= 7.4D-01, 6.8D-16, -6.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.835383 2 H py 39 -0.835242 2 H pz
12 -0.265465 1 O py 13 0.265420 1 O pz
16 -0.141014 1 O py 17 0.140990 1 O pz
25 0.089127 1 O dxy 26 -0.089112 1 O dxz
8 -0.077040 1 O py 9 0.077027 1 O pz
Vector 14 Occ=0.000000D+00 E= 6.939391D-01
MO Center= 7.4D-01, -3.2D-16, -2.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.844741 2 H py 39 0.844884 2 H pz
12 -0.288436 1 O py 13 -0.288485 1 O pz
16 -0.129164 1 O py 17 -0.129186 1 O pz
8 -0.073048 1 O py 9 -0.073060 1 O pz
25 0.071664 1 O dxy 26 0.071676 1 O dxz
Vector 15 Occ=0.000000D+00 E= 8.469006D-01
MO Center= -7.6D-01, -2.5D-15, 6.0D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.303846 1 O px 31 -2.944448 2 H s
37 1.595857 2 H px 10 1.525840 1 O s
15 -1.253525 1 O px 32 0.515543 2 H s
24 0.498405 1 O dxx 6 0.465500 1 O s
14 -0.417118 1 O s 7 -0.412101 1 O px
Vector 16 Occ=0.000000D+00 E= 8.832642D-01
MO Center= 2.2D-01, -5.2D-14, 3.0D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.877546 1 O s 14 -3.924194 1 O s
6 -2.423834 1 O s 31 -1.823545 2 H s
11 1.461359 1 O px 32 1.164022 2 H s
27 -1.147483 1 O dyy 29 -1.147486 1 O dzz
24 -1.076591 1 O dxx 15 -1.068267 1 O px
Vector 17 Occ=0.000000D+00 E= 9.445003D-01
MO Center= -1.8D-01, 4.1D-14, -4.0D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.235233 1 O py 13 -1.235020 1 O pz
8 -0.569252 1 O py 9 0.569154 1 O pz
16 -0.568563 1 O py 17 0.568465 1 O pz
4 -0.181891 1 O py 5 0.181860 1 O pz
38 -0.144976 2 H py 39 0.144951 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.767054D-01
MO Center= -1.7D-01, 1.1D-14, 1.2D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.223903 1 O py 13 1.224114 1 O pz
8 -0.581900 1 O py 9 -0.582001 1 O pz
16 -0.557613 1 O py 17 -0.557709 1 O pz
4 -0.184401 1 O py 5 -0.184432 1 O pz
38 -0.135306 2 H py 39 -0.135330 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.303124D+00
MO Center= 8.5D-01, 3.2D-16, -3.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.321427 2 H s 37 2.311263 2 H px
10 2.145360 1 O s 31 -1.465053 2 H s
14 1.108212 1 O s 7 0.730295 1 O px
15 0.675587 1 O px 11 0.660599 1 O px
6 0.344877 1 O s 33 0.227377 2 H s
Vector 20 Occ=0.000000D+00 E= 1.412172D+00
MO Center= -1.1D-01, 1.2D-15, -8.9D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.862602 1 O dyy 29 -0.862600 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.413019D+00
MO Center= -1.1D-01, 2.2D-15, -1.0D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.720741 1 O dyz 10 0.427206 1 O s
31 -0.288719 2 H s 37 0.228461 2 H px
11 0.179433 1 O px 32 -0.089398 2 H s
7 0.050492 1 O px 27 -0.037279 1 O dyy
29 -0.037021 1 O dzz 33 0.029919 2 H s
Vector 22 Occ=0.000000D+00 E= 1.719794D+00
MO Center= 8.3D-02, 1.3D-15, -1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.434614 1 O dxy 26 -1.434364 1 O dxz
38 -0.635928 2 H py 39 0.635817 2 H pz
12 0.367184 1 O py 13 -0.367120 1 O pz
35 0.039705 2 H py 36 -0.039698 2 H pz
8 -0.031699 1 O py 9 0.031693 1 O pz
Vector 23 Occ=0.000000D+00 E= 1.753496D+00
MO Center= 7.4D-02, -3.8D-16, 1.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.436876 1 O dxy 26 1.437127 1 O dxz
38 -0.627034 2 H py 39 -0.627143 2 H pz
12 0.363761 1 O py 13 0.363825 1 O pz
35 0.041609 2 H py 36 0.041616 2 H pz
8 -0.032659 1 O py 9 -0.032665 1 O pz
Vector 24 Occ=0.000000D+00 E= 2.177140D+00
MO Center= 7.9D-02, 5.8D-17, 6.6D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.117817 2 H s 10 -5.719598 1 O s
11 -3.907054 1 O px 37 -2.815241 2 H px
32 -1.891195 2 H s 14 1.609730 1 O s
24 -1.568591 1 O dxx 15 1.094517 1 O px
30 -0.763745 2 H s 27 0.685097 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.539006D+00
MO Center= 4.7D-01, -1.1D-15, 1.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.017658 1 O s 27 -1.396485 1 O dyy
29 -1.396489 1 O dzz 30 -1.275554 2 H s
32 -1.214130 2 H s 11 1.004302 1 O px
6 -0.541498 1 O s 37 0.514393 2 H px
33 0.496448 2 H s 14 -0.480681 1 O s
Vector 26 Occ=0.000000D+00 E= 2.955069D+00
MO Center= -1.1D-01, -2.7D-15, 1.5D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.745102 1 O s 24 -2.365410 1 O dxx
14 -2.046097 1 O s 27 -1.897452 1 O dyy
29 -1.897453 1 O dzz 32 0.997196 2 H s
30 0.799710 2 H s 31 -0.669538 2 H s
6 -0.534318 1 O s 2 -0.346522 1 O s
Vector 27 Occ=0.000000D+00 E= 3.701976D+00
MO Center= 8.1D-01, 1.2D-15, -1.2D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.871844 2 H py 36 -0.871693 2 H pz
38 -0.477893 2 H py 39 0.477810 2 H pz
25 -0.211614 1 O dxy 26 0.211577 1 O dxz
8 0.122138 1 O py 9 -0.122117 1 O pz
4 -0.117389 1 O py 5 0.117369 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.710247D+00
MO Center= 8.1D-01, 8.2D-16, 7.4D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.872272 2 H py 36 0.872422 2 H pz
38 -0.476771 2 H py 39 -0.476854 2 H pz
25 -0.215160 1 O dxy 26 -0.215197 1 O dxz
8 0.116074 1 O py 9 0.116094 1 O pz
4 -0.113476 1 O py 5 -0.113496 1 O pz
Vector 29 Occ=0.000000D+00 E= 4.065196D+00
MO Center= 5.9D-01, -6.9D-17, -1.3D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.326763 2 H s 34 1.247555 2 H px
31 -0.910027 2 H s 24 0.816765 1 O dxx
11 0.619600 1 O px 37 -0.617238 2 H px
14 -0.607429 1 O s 3 0.524308 1 O px
15 -0.483957 1 O px 10 -0.351619 1 O s
Vector 30 Occ=0.000000D+00 E= 4.837408D+00
MO Center= -1.0D-01, 2.5D-15, -2.2D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.071913 1 O py 9 -1.071726 1 O pz
4 -0.891367 1 O py 5 0.891211 1 O pz
12 -0.626230 1 O py 13 0.626120 1 O pz
16 0.209270 1 O py 17 -0.209233 1 O pz
35 -0.145820 2 H py 36 0.145794 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.898427D+00
MO Center= -1.0D-01, 1.1D-15, 5.8D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.070314 1 O py 9 1.070502 1 O pz
4 -0.892317 1 O py 5 -0.892473 1 O pz
12 -0.621098 1 O py 13 -0.621207 1 O pz
16 0.207676 1 O py 17 0.207713 1 O pz
35 -0.141575 2 H py 36 -0.141600 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.763119D+00
MO Center= 1.3D-01, 2.5D-16, -1.8D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972185 1 O px 31 -1.951527 2 H s
24 1.326370 1 O dxx 3 -1.217235 1 O px
34 0.928480 2 H px 37 0.734307 2 H px
10 0.722137 1 O s 11 0.543683 1 O px
30 -0.517467 2 H s 32 0.263371 2 H s
Vector 33 Occ=0.000000D+00 E= 6.595856D+00
MO Center= -1.1D-01, 3.4D-16, -6.3D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.945964 1 O dyz 28 -0.904385 1 O dyz
31 0.106515 2 H s 10 -0.097838 1 O s
11 -0.075952 1 O px 37 -0.058388 2 H px
24 -0.055451 1 O dxx 18 0.051341 1 O dxx
6 0.032349 1 O s 21 -0.032182 1 O dyy
Vector 34 Occ=0.000000D+00 E= 6.597295D+00
MO Center= -1.1D-01, 3.2D-16, -2.3D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.974151 1 O dyy 23 -0.974151 1 O dzz
27 -0.452708 1 O dyy 29 0.452708 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.747013D+00
MO Center= -1.1D-01, 2.9D-16, -2.8D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.401295 1 O dxy 20 -1.401049 1 O dxz
25 -0.809680 1 O dxy 26 0.809538 1 O dxz
38 0.193315 2 H py 39 -0.193281 2 H pz
12 -0.115423 1 O py 13 0.115403 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.806113D+00
MO Center= -1.1D-01, 3.1D-16, 3.6D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.401123 1 O dxy 20 1.401369 1 O dxz
25 -0.805962 1 O dxy 26 -0.806104 1 O dxz
38 0.191763 2 H py 39 0.191797 2 H pz
12 -0.114635 1 O py 13 -0.114656 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.281417D+00
MO Center= -8.6D-02, 9.6D-17, -1.9D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.537660 1 O s 31 -2.094481 2 H s
11 1.463740 1 O px 18 -1.196260 1 O dxx
37 1.077985 2 H px 24 0.808893 1 O dxx
27 -0.619246 1 O dyy 29 -0.619253 1 O dzz
21 0.572182 1 O dyy 23 0.572198 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.726786D+01
MO Center= -1.1D-01, 2.3D-17, -8.2D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.109148 1 O s 10 4.358282 1 O s
21 -3.289473 1 O dyy 23 -3.289474 1 O dzz
18 -3.270361 1 O dxx 27 -2.373517 1 O dyy
29 -2.373516 1 O dzz 24 -2.340420 1 O dxx
2 -1.982006 1 O s 14 -1.089040 1 O s
Vector 39 Occ=0.000000D+00 E= 6.519752D+01
MO Center= -1.1D-01, -1.1D-17, 6.4D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.402556 1 O s 2 -4.187260 1 O s
10 4.019518 1 O s 1 2.680333 1 O s
21 -2.192880 1 O dyy 23 -2.192880 1 O dzz
18 -2.180124 1 O dxx 24 -1.984137 1 O dxx
27 -1.992683 1 O dyy 29 -1.992683 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918651D+01
MO Center= -1.1D-01, -2.7D-17, 1.5D-17, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552886 1 O s 2 0.464264 1 O s
Vector 2 Occ=1.000000D+00 E=-9.568544D-01
MO Center= 9.6D-02, -3.0D-15, 1.6D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.558347 1 O s 10 0.362812 1 O s
2 -0.185029 1 O s 1 -0.120278 1 O s
30 0.117298 2 H s 31 0.084079 2 H s
7 0.082415 1 O px 3 0.052414 1 O px
11 0.033928 1 O px 24 0.032145 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.648982D-01
MO Center= -8.6D-02, -8.3D-16, -1.4D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.363336 1 O px 10 -0.259266 1 O s
11 0.259694 1 O px 3 0.256490 1 O px
31 0.226145 2 H s 6 -0.195730 1 O s
30 0.166163 2 H s 14 -0.081951 1 O s
32 0.078622 2 H s 2 0.063557 1 O s
Vector 4 Occ=1.000000D+00 E=-3.351050D-01
MO Center= -8.7D-02, -3.7D-17, 1.7D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.308958 1 O py 9 0.309013 1 O pz
12 0.285552 1 O py 13 0.285603 1 O pz
4 0.214817 1 O py 5 0.214855 1 O pz
16 0.074682 1 O py 17 0.074696 1 O pz
Vector 5 Occ=0.000000D+00 E=-1.873367D-01
MO Center= -8.3D-02, 1.2D-15, -2.0D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.286527 1 O py 9 -0.286476 1 O pz
12 0.287159 1 O py 13 -0.287108 1 O pz
4 0.196084 1 O py 5 -0.196049 1 O pz
16 0.126181 1 O py 17 -0.126159 1 O pz
Vector 6 Occ=0.000000D+00 E= 1.928398D-04
MO Center= 1.0D+00, -6.8D-15, 3.4D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.246126 2 H s 14 -0.459076 1 O s
15 -0.215408 1 O px 32 0.180753 2 H s
6 -0.177592 1 O s 7 -0.083815 1 O px
10 -0.081263 1 O s 31 0.060460 2 H s
37 0.059725 2 H px 3 -0.052978 1 O px
Vector 7 Occ=0.000000D+00 E= 1.292744D-01
MO Center= -8.0D-01, 1.8D-14, 7.8D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.074753 1 O px 14 1.047758 1 O s
10 -0.778119 1 O s 11 0.560179 1 O px
33 -0.309437 2 H s 31 -0.203605 2 H s
24 0.150204 1 O dxx 7 0.139026 1 O px
3 0.113928 1 O px 37 0.104580 2 H px
Vector 8 Occ=0.000000D+00 E= 1.433259D-01
MO Center= -1.1D-01, -1.9D-14, -1.9D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.872037 1 O py 17 0.872201 1 O pz
12 -0.354089 1 O py 13 -0.354157 1 O pz
8 -0.105047 1 O py 9 -0.105067 1 O pz
4 -0.099035 1 O py 5 -0.099053 1 O pz
Vector 9 Occ=0.000000D+00 E= 1.549882D-01
MO Center= 1.0D+00, 2.6D-14, -8.9D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.520358 2 H s 33 -1.445945 2 H s
10 -1.160111 1 O s 15 -1.085399 1 O px
14 -1.006129 1 O s 11 -0.393347 1 O px
31 0.247491 2 H s 7 -0.175960 1 O px
3 -0.120970 1 O px 30 0.117382 2 H s
Vector 10 Occ=0.000000D+00 E= 1.637712D-01
MO Center= -1.1D-01, -2.3D-14, 2.3D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.874612 1 O py 17 -0.874448 1 O pz
12 -0.397360 1 O py 13 0.397286 1 O pz
8 -0.119247 1 O py 9 0.119225 1 O pz
4 -0.109377 1 O py 5 0.109356 1 O pz
Vector 11 Occ=0.000000D+00 E= 2.084437D-01
MO Center= 3.6D-01, 3.2D-15, -5.7D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.696712 1 O s 32 -4.041231 2 H s
15 2.650939 1 O px 10 -1.880612 1 O s
33 -1.212469 2 H s 31 0.285991 2 H s
11 -0.282769 1 O px 27 0.206000 1 O dyy
29 0.206000 1 O dzz 6 0.158051 1 O s
Vector 12 Occ=0.000000D+00 E= 5.164258D-01
MO Center= 9.9D-01, 3.6D-16, -2.3D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.986588 2 H s 14 -2.461871 1 O s
31 -1.865355 2 H s 15 -1.510165 1 O px
33 -0.773391 2 H s 11 0.426453 1 O px
37 -0.296349 2 H px 7 0.239515 1 O px
10 -0.210064 1 O s 6 0.200463 1 O s
Vector 13 Occ=0.000000D+00 E= 6.930961D-01
MO Center= 7.4D-01, -3.1D-16, -3.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.847271 2 H py 39 0.847429 2 H pz
12 -0.298681 1 O py 13 -0.298736 1 O pz
16 -0.124562 1 O py 17 -0.124585 1 O pz
8 -0.070851 1 O py 9 -0.070865 1 O pz
25 0.066842 1 O dxy 26 0.066854 1 O dxz
Vector 14 Occ=0.000000D+00 E= 6.993025D-01
MO Center= 7.4D-01, 6.0D-16, -6.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.850425 2 H py 39 -0.850266 2 H pz
12 -0.319090 1 O py 13 0.319031 1 O pz
16 -0.115622 1 O py 17 0.115601 1 O pz
8 -0.067240 1 O py 9 0.067228 1 O pz
25 0.063359 1 O dxy 26 -0.063347 1 O dxz
Vector 15 Occ=0.000000D+00 E= 8.560332D-01
MO Center= -7.4D-01, -1.0D-15, 4.3D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.341032 1 O px 31 -3.010472 2 H s
10 1.655797 1 O s 37 1.630962 2 H px
15 -1.261008 1 O px 32 0.524923 2 H s
24 0.498726 1 O dxx 14 -0.463812 1 O s
6 0.447013 1 O s 7 -0.409780 1 O px
Vector 16 Occ=0.000000D+00 E= 9.020274D-01
MO Center= 2.1D-01, -1.2D-14, 3.0D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.885246 1 O s 14 -3.872135 1 O s
6 -2.437641 1 O s 31 -1.781856 2 H s
11 1.422700 1 O px 27 -1.165195 1 O dyy
29 -1.165194 1 O dzz 32 1.123133 2 H s
24 -1.097803 1 O dxx 15 -1.036534 1 O px
Vector 17 Occ=0.000000D+00 E= 9.890767D-01
MO Center= -1.7D-01, -1.0D-14, -1.0D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.217965 1 O py 13 1.218186 1 O pz
8 -0.588039 1 O py 9 -0.588145 1 O pz
16 -0.553794 1 O py 17 -0.553894 1 O pz
4 -0.185711 1 O py 5 -0.185744 1 O pz
38 -0.129739 2 H py 39 -0.129763 2 H pz
Vector 18 Occ=0.000000D+00 E= 1.020527D+00
MO Center= -1.7D-01, 1.9D-14, -1.9D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.200822 1 O py 13 -1.200605 1 O pz
8 -0.605931 1 O py 9 0.605822 1 O pz
16 -0.543199 1 O py 17 0.543101 1 O pz
4 -0.189814 1 O py 5 0.189780 1 O pz
38 -0.118019 2 H py 39 0.117997 2 H pz
Vector 19 Occ=0.000000D+00 E= 1.312909D+00
MO Center= 8.5D-01, -2.9D-16, 5.9D-18, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.319228 2 H px 32 -2.307506 2 H s
10 2.157348 1 O s 31 -1.492946 2 H s
14 1.103714 1 O s 7 0.742991 1 O px
15 0.673875 1 O px 11 0.667217 1 O px
6 0.355277 1 O s 33 0.224455 2 H s
Vector 20 Occ=0.000000D+00 E= 1.465180D+00
MO Center= -1.1D-01, 6.4D-16, 1.0D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.864859 1 O dyy 29 -0.864859 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.471516D+00
MO Center= -1.1D-01, 2.2D-15, 6.6D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.729783 1 O dyz 10 -0.110497 1 O s
31 0.102819 2 H s 37 -0.076466 2 H px
11 -0.064250 1 O px
Vector 22 Occ=0.000000D+00 E= 1.760764D+00
MO Center= 7.2D-02, 4.7D-16, 4.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.437767 1 O dxy 26 1.438029 1 O dxz
38 -0.624844 2 H py 39 -0.624958 2 H pz
12 0.364027 1 O py 13 0.364093 1 O pz
35 0.042330 2 H py 36 0.042338 2 H pz
8 -0.033381 1 O py 9 -0.033387 1 O pz
Vector 23 Occ=0.000000D+00 E= 1.768598D+00
MO Center= 7.0D-02, 2.1D-15, -2.0D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.439643 1 O dxy 26 -1.439381 1 O dxz
38 -0.623043 2 H py 39 0.622929 2 H pz
12 0.365307 1 O py 13 -0.365240 1 O pz
35 0.042367 2 H py 36 -0.042359 2 H pz
8 -0.034771 1 O py 9 0.034764 1 O pz
Vector 24 Occ=0.000000D+00 E= 2.188938D+00
MO Center= 1.1D-01, -1.3D-17, -4.3D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.112500 2 H s 10 -5.642969 1 O s
11 -3.865771 1 O px 37 -2.787057 2 H px
32 -1.935099 2 H s 14 1.612917 1 O s
24 -1.553271 1 O dxx 15 1.093907 1 O px
30 -0.806095 2 H s 27 0.662425 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.551836D+00
MO Center= 4.5D-01, -1.0D-16, -4.9D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.953766 1 O s 27 -1.351831 1 O dyy
29 -1.351830 1 O dzz 30 -1.275236 2 H s
32 -1.191688 2 H s 11 1.102424 1 O px
37 0.587036 2 H px 6 -0.527960 1 O s
33 0.483982 2 H s 14 -0.450230 1 O s
Vector 26 Occ=0.000000D+00 E= 2.987367D+00
MO Center= -1.2D-01, -3.0D-16, 1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.788690 1 O s 24 -2.374631 1 O dxx
14 -2.029633 1 O s 27 -1.925294 1 O dyy
29 -1.925296 1 O dzz 32 0.937475 2 H s
30 0.754643 2 H s 31 -0.613257 2 H s
6 -0.523451 1 O s 2 -0.353409 1 O s
Vector 27 Occ=0.000000D+00 E= 3.704613D+00
MO Center= 8.1D-01, 2.5D-17, -7.3D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.872572 2 H py 36 0.872821 2 H pz
38 -0.477133 2 H py 39 -0.477269 2 H pz
25 -0.216436 1 O dxy 26 -0.216497 1 O dxz
8 0.112854 1 O py 9 0.112886 1 O pz
4 -0.111394 1 O py 5 -0.111426 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.704885D+00
MO Center= 8.1D-01, 9.6D-17, -5.5D-17, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.873334 2 H py 36 -0.873085 2 H pz
38 -0.477946 2 H py 39 0.477809 2 H pz
25 -0.216692 1 O dxy 26 0.216631 1 O dxz
4 -0.108664 1 O py 5 0.108633 1 O pz
8 0.107601 1 O py 9 -0.107569 1 O pz
Vector 29 Occ=0.000000D+00 E= 4.070096D+00
MO Center= 5.9D-01, -6.9D-17, 7.3D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.326569 2 H s 34 1.251631 2 H px
31 -0.908967 2 H s 24 0.809877 1 O dxx
11 0.615384 1 O px 37 -0.617733 2 H px
14 -0.611758 1 O s 3 0.520785 1 O px
15 -0.482812 1 O px 10 -0.333436 1 O s
Vector 30 Occ=0.000000D+00 E= 4.920741D+00
MO Center= -1.0D-01, 3.0D-16, 2.9D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.069408 1 O py 9 1.069598 1 O pz
4 -0.893046 1 O py 5 -0.893205 1 O pz
12 -0.619011 1 O py 13 -0.619121 1 O pz
16 0.207122 1 O py 17 0.207159 1 O pz
35 -0.139316 2 H py 36 -0.139340 2 H pz
Vector 31 Occ=0.000000D+00 E= 4.952406D+00
MO Center= -1.0D-01, -3.8D-16, 1.8D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.065172 1 O py 9 -1.064983 1 O pz
4 -0.895869 1 O py 5 0.895710 1 O pz
12 -0.615338 1 O py 13 0.615229 1 O pz
16 0.206014 1 O py 17 -0.205978 1 O pz
35 -0.136111 2 H py 36 0.136087 2 H pz
Vector 32 Occ=0.000000D+00 E= 5.786981D+00
MO Center= 1.3D-01, 1.7D-16, -1.9D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972308 1 O px 31 -1.943773 2 H s
24 1.322147 1 O dxx 3 -1.219217 1 O px
34 0.923893 2 H px 37 0.732743 2 H px
10 0.718320 1 O s 11 0.540301 1 O px
30 -0.517140 2 H s 32 0.261104 2 H s
Vector 33 Occ=0.000000D+00 E= 6.696152D+00
MO Center= -1.1D-01, 3.4D-16, -1.8D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.974176 1 O dyy 23 -0.974176 1 O dzz
27 -0.448379 1 O dyy 29 0.448379 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.711114D+00
MO Center= -1.1D-01, 2.8D-16, -1.1D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.947336 1 O dyz 28 -0.895238 1 O dyz
10 0.071579 1 O s 31 -0.070350 2 H s
11 0.049982 1 O px 37 0.038066 2 H px
18 -0.037716 1 O dxx 24 0.032905 1 O dxx
Vector 35 Occ=0.000000D+00 E= 6.823546D+00
MO Center= -1.1D-01, -9.5D-17, -8.9D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.401157 1 O dxy 20 1.401405 1 O dxz
25 -0.804440 1 O dxy 26 -0.804582 1 O dxz
38 0.191202 2 H py 39 0.191236 2 H pz
12 -0.114418 1 O py 13 -0.114438 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.848588D+00
MO Center= -1.1D-01, 2.6D-16, -3.1D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.401462 1 O dxy 20 -1.401214 1 O dxz
25 -0.801879 1 O dxy 26 0.801737 1 O dxz
38 0.190592 2 H py 39 -0.190559 2 H pz
12 -0.114113 1 O py 13 0.114093 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.325150D+00
MO Center= -8.7D-02, 1.4D-16, -6.1D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.553880 1 O s 31 -2.088487 2 H s
11 1.458554 1 O px 18 -1.200370 1 O dxx
37 1.071786 2 H px 24 0.796461 1 O dxx
27 -0.629037 1 O dyy 29 -0.629033 1 O dzz
21 0.570172 1 O dyy 23 0.570161 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.731445D+01
MO Center= -1.1D-01, -1.4D-18, -6.7D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.108550 1 O s 10 4.355023 1 O s
21 -3.289835 1 O dyy 23 -3.289835 1 O dzz
18 -3.269312 1 O dxx 27 -2.372414 1 O dyy
29 -2.372414 1 O dzz 24 -2.340409 1 O dxx
2 -1.981468 1 O s 14 -1.088444 1 O s
Vector 39 Occ=0.000000D+00 E= 6.521775D+01
MO Center= -1.1D-01, 9.9D-18, -9.7D-20, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.403030 1 O s 2 -4.187412 1 O s
10 4.019291 1 O s 1 2.680246 1 O s
21 -2.192979 1 O dyy 23 -2.192979 1 O dzz
18 -2.180268 1 O dxx 24 -1.984191 1 O dxx
27 -1.992680 1 O dyy 29 -1.992680 1 O dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 10 8 9
overlap 1.000 0.999 0.999 0.988 1.000 1.000 0.999 0.989 1.000 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 0.999 1.000 1.000 1.000 0.997 1.000 0.996 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 28 27 29 31
overlap 0.995 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.10268351 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.214175026344 0.000000000000
0.000000000000 0.000000000000 3.214175026344
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.843909 0.550859 0.358204 -0.065155
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 -3.413032 -3.360645 -3.066342 3.013955
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 -4.684325 -2.714463 -1.969862 0.000000
2 0 1 1 -0.531348 -0.035694 -0.495654 0.000000
2 0 0 2 -4.684513 -2.714476 -1.970037 0.000000
Task times cpu: 4.3s wall: 4.4s
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-121815.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 5 is plotted
max element 0.45863581802867942
Task times cpu: 1.3s wall: 1.3s
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-121815.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 0.14200006165894885
Task times cpu: 1.3s wall: 1.3s
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-121815.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 4 is plotted
max element 0.45190537914559470
Task times cpu: 1.3s wall: 1.3s
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-121815.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 5 is plotted
max element 0.42744880871990643
Task times cpu: 1.3s wall: 1.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 4075 4075 2.10e+05 9076 1.06e+04 0 0 1.10e+04
number of processes/call 1.17e+00 1.85e+00 1.67e+00 0.00e+00 0.00e+00
bytes total: 1.60e+08 2.30e+07 5.15e+07 0.00e+00 0.00e+00 8.80e+04
bytes remote: 4.60e+07 4.81e+06 1.19e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 459088 bytes
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 24 57
current total bytes 0 0
maximum total bytes 80136 32100200
maximum total K-bytes 81 32101
maximum total M-bytes 1 33
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, 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: 22.3s wall: 23.7s
# MYMACHINENAME: Eric Bylaska - orbital.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.