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tddft_h2o.out
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argument 1 = tddft_h2o.nw
============================== echo of input deck ==============================
# This tests CIS, TDHF, TDDFT functionality at once
# by using a hybrid LDA, GGA, HF functional for
# spin restricted reference with symmetry on.
start tddft_h2o
echo
title "TDDFT H2O B3LYP/6-31G** QA TEST"
geometry
O 0.00000000 0.00000000 0.12982363
H 0.75933475 0.00000000 -0.46621158
H -0.75933475 0.00000000 -0.46621158
end
basis
O library 6-31G**
H library 6-31G**
end
dft
xc b3lyp
end
tddft
nroots 10
end
task tddft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2014
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 = orion
program = ../../../bin/LINUX64/nwchem
date = Sat Aug 30 22:42:19 2014
compiled = Sat_Aug_30_06:49:11_2014
source = /home/niri/nwchem/nwchem-6.5
nwchem branch = 6.5
nwchem revision = 26025
ga revision = 10501
input = tddft_h2o.nw
prefix = tddft_h2o.
data base = ./tddft_h2o.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 13107196 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
TDDFT H2O B3LYP/6-31G** QA TEST
-------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2V symmetry detected
------
auto-z
------
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 0.00000000 0.00000000 0.11920704
2 H 1.0000 0.75933475 0.00000000 -0.47682817
3 H 1.0000 -0.75933475 0.00000000 -0.47682817
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1194413826
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.96532
2 Stretch 1 3 0.96532
3 Bend 2 1 3 103.74015
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11920704
H 0.75933475 0.00000000 -0.47682817
H -0.75933475 0.00000000 -0.47682817
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.82419 | 0.96532
3 H | 1 O | 1.82419 | 0.96532
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 103.74
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
library name resolved from: environment
library file name is: </home/niri/nwchem/nwchem-6.5/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
3 P 1.10000000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G** 6 15 3s2p1d
H 6-31G** 3 5 2s1p
NWChem DFT Module
-----------------
TDDFT H2O B3LYP/6-31G** QA TEST
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G** 6 15 3s2p1d
H 6-31G** 3 5 2s1p
Symmetry analysis of basis
--------------------------
a1 12
a2 2
b1 7
b2 4
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 25
number of shells: 12
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 5.0 434
H 0.35 45 6.0 434
Grid pruning is: on
Number of quadrature shells: 139
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 30 iters 30 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: -75.75081731
Non-variational initial energy
------------------------------
Total energy = -75.904518
1-e energy = -121.613649
2-e energy = 36.589689
HOMO = -0.469134
LUMO = 0.112377
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 a1
11 b2 12 b1 13 a1 14 a1 15 a2
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tddft_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 16989
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Grid_pts file = ./tddft_h2o.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 7 Max. recs in file = 90605
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.89 12888364
Stack Space remaining (MW): 13.11 13106932
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.3831043471 -8.55D+01 2.99D-02 3.76D-01 0.2
d= 0,ls=0.0,diis 2 -76.3778001060 5.30D-03 1.50D-02 4.71D-01 0.3
d= 0,ls=0.0,diis 3 -76.4187590320 -4.10D-02 1.91D-03 1.12D-02 0.4
d= 0,ls=0.0,diis 4 -76.4197294135 -9.70D-04 1.79D-04 8.76D-05 0.5
d= 0,ls=0.0,diis 5 -76.4197379181 -8.50D-06 8.11D-06 7.61D-08 0.5
d= 0,ls=0.0,diis 6 -76.4197379266 -8.52D-09 1.37D-06 1.22D-09 0.6
Total DFT energy = -76.419737926598
One electron energy = -123.023412060649
Coulomb energy = 46.835755655494
Exchange-Corr. energy = -9.351522903995
Nuclear repulsion energy = 9.119441382552
Numeric. integr. density = 10.000001105674
Total iterative time = 0.5s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
a1 3.0 3.0
a2 0.0 0.0
b1 1.0 1.0
b2 1.0 1.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913801D+01 Symmetry=a1
MO Center= 7.4D-22, 0.0D+00, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992881 1 O s
Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1
MO Center= 2.5D-12, -1.9D-12, -8.7D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.467607 1 O s 6 0.422149 1 O s
1 -0.210485 1 O s 16 0.151985 2 H s
21 0.151985 3 H s
Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1
MO Center= -2.7D-12, -1.4D-25, -1.1D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.513997 1 O px 7 0.247229 1 O px
16 0.244124 2 H s 21 -0.244124 3 H s
17 0.157240 2 H s 22 -0.157240 3 H s
Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1
MO Center= 2.1D-12, -5.9D-12, 1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.552652 1 O pz 6 0.416361 1 O s
9 0.364042 1 O pz 2 0.174171 1 O s
Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2
MO Center= 2.7D-13, -5.5D-12, 9.4D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.643967 1 O py 8 0.494567 1 O py
Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1
MO Center= 1.7D-11, 2.9D-11, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.261194 1 O s 17 -0.969306 2 H s
22 -0.969306 3 H s 9 -0.469997 1 O pz
5 -0.275960 1 O pz
Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1
MO Center= -2.0D-11, 1.4D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.286510 2 H s 22 -1.286510 3 H s
7 -0.758485 1 O px 3 -0.410623 1 O px
Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
MO Center= 5.3D-13, 1.3D-25, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.795376 2 H s 22 0.795376 3 H s
16 0.770846 2 H s 21 -0.770846 3 H s
12 -0.460025 1 O dxz 3 -0.202259 1 O px
7 -0.166493 1 O px
Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1
MO Center= 1.1D-12, 1.2D-10, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.647808 1 O pz 17 -0.601436 2 H s
22 -0.601436 3 H s 16 0.566893 2 H s
21 0.566893 3 H s 9 -0.558050 1 O pz
10 0.262150 1 O dxx 6 0.238810 1 O s
18 0.164396 2 H px 23 -0.164396 3 H px
Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2
MO Center= 2.2D-13, 7.0D-10, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.037304 1 O py 4 0.959670 1 O py
Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1
MO Center= -2.9D-14, -8.4D-10, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.350168 1 O s 2 -0.816729 1 O s
9 0.807031 1 O pz 5 -0.529853 1 O pz
16 0.502430 2 H s 21 0.502430 3 H s
17 -0.381526 2 H s 22 -0.381526 3 H s
13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
MO Center= 1.7D-13, -2.7D-24, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.795569 1 O px 17 -0.963662 2 H s
22 0.963662 3 H s 3 -0.864461 1 O px
12 -0.157552 1 O dxz 16 -0.152362 2 H s
21 0.152362 3 H s
Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
MO Center= 7.3D-13, 8.3D-12, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.527322 1 O s 2 -1.425462 1 O s
9 -0.990461 1 O pz 17 -0.770199 2 H s
22 -0.770199 3 H s 10 -0.625764 1 O dxx
5 0.351436 1 O pz 15 -0.333460 1 O dzz
16 -0.326676 2 H s 21 -0.326676 3 H s
Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
MO Center= 3.8D-12, -5.9D-14, -1.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.177966 1 O dxy 19 0.350698 2 H py
24 -0.350698 3 H py
Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
MO Center= 1.6D-12, -7.5D-14, 2.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901910 1 O s 15 -0.788597 1 O dzz
9 -0.519667 1 O pz 2 -0.323895 1 O s
10 0.255740 1 O dxx 20 0.248205 2 H pz
25 0.248205 3 H pz 13 0.245550 1 O dyy
16 -0.237555 2 H s 21 -0.237555 3 H s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09921406
moments of inertia (a.u.)
------------------
2.270969023714 0.000000000000 0.000000000000
0.000000000000 6.421267634361 0.000000000000
0.000000000000 0.000000000000 4.150298610647
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.803751 -0.401875 -0.401875 0.000000
2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075
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 -5.306780 -2.653390 -2.653390 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839
Parallel integral file used 4 records with 0 large values
NWChem TDDFT Module
-------------------
TDDFT H2O B3LYP/6-31G** QA TEST
General Information
-------------------
No. of orbitals : 50
Alpha orbitals : 25
Beta orbitals : 25
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : 1
Number of AO functions : 25
Use of symmetry is : off
Symmetry adaption is : on
Schwarz screening : 0.10D-07
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.20
Slater Exchange Functional 0.80 local
Becke 1988 Exchange Functional 0.72 non-local
Lee-Yang-Parr Correlation Functional 0.81
VWN I RPA Correlation Functional 0.19 local
TDDFT Information
-----------------
Calculation type : TDDFT
Wavefunction type : Restricted singlets & triplets
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
No. of roots : 10
Max subspacesize : 6000
Max iterations : 100
Target root : 1
Target symmetry : none
Symmetry restriction : off
Algorithm : Optimal
Davidson threshold : 0.10D-03
Memory Information
------------------
Available GA space size is 104856975 doubles
Available MA space size is 26212692 doubles
Length of a trial vector is 100
Algorithm : Incore multiple tensor contraction
Estimated peak GA usage is 2454500 doubles
Estimated peak MA usage is 71000 doubles
10 smallest eigenvalue differences (eV)
--------------------------------------------------------
No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
1 1 5 6 b2 -0.292 0.065 9.723
2 1 4 6 a1 -0.371 0.065 11.874
3 1 5 7 a2 -0.292 0.151 12.060
4 1 4 7 b1 -0.371 0.151 14.211
5 1 3 6 b1 -0.515 0.065 15.792
6 1 3 7 a1 -0.515 0.151 18.129
7 1 5 8 a2 -0.292 0.757 28.540
8 1 2 6 a1 -0.997 0.065 28.916
9 1 5 9 b2 -0.292 0.806 29.864
10 1 4 8 b1 -0.371 0.757 30.691
--------------------------------------------------------
Entering Davidson iterations
Restricted singlet excited states
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
1 10 0 0.44E+00 0.10+100 1.7
2 30 0 0.52E-01 0.53E-01 2.9
3 50 1 0.12E-01 0.86E-03 2.9
4 68 6 0.24E-02 0.19E-04 2.5
5 76 8 0.40E-03 0.55E-06 1.3
6 80 10 0.66E-04 0.13E-07 0.7
---- ------ ------ --------- --------- ---------
Convergence criterion met
Ground state a1 -76.419737926598 a.u.
----------------------------------------------------------------------------
Root 1 singlet b2 0.294221372 a.u. 8.0062 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.26890 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000
Dipole Oscillator Strength 0.01418
Occ. 5 b2 --- Virt. 6 a1 -1.00002 X
----------------------------------------------------------------------------
Root 2 singlet a2 0.369097477 a.u. 10.0437 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00000
Occ. 5 b2 --- Virt. 7 b1 -0.99936 X
----------------------------------------------------------------------------
Root 3 singlet a1 0.387064734 a.u. 10.5326 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.60463
Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000
Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941
Dipole Oscillator Strength 0.09433
Occ. 3 b1 --- Virt. 7 b1 0.11875 X
Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
----------------------------------------------------------------------------
Root 4 singlet b1 0.466992344 a.u. 12.7075 eV
----------------------------------------------------------------------------
Transition Moments X -0.47326 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.06973
Occ. 3 b1 --- Virt. 6 a1 0.19330 X
Occ. 4 a1 --- Virt. 7 b1 -0.98016 X
----------------------------------------------------------------------------
Root 5 singlet b1 0.533227685 a.u. 14.5099 eV
----------------------------------------------------------------------------
Transition Moments X -1.05196 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.39338
Occ. 3 b1 --- Virt. 6 a1 -0.98069 X
Occ. 4 a1 --- Virt. 7 b1 -0.19253 X
----------------------------------------------------------------------------
Root 6 singlet a1 0.652738203 a.u. 17.7619 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.68471
Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000
Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365
Dipole Oscillator Strength 0.20401
Occ. 2 a1 --- Virt. 6 a1 -0.07438 X
Occ. 3 b1 --- Virt. 7 b1 -0.97814 X
Occ. 4 a1 --- Virt. 6 a1 -0.11134 X
Occ. 4 a1 --- Virt. 9 a1 -0.08439 X
Occ. 4 a1 --- Virt. 11 a1 0.06625 X
Occ. 5 b2 --- Virt. 10 b2 -0.12788 X
----------------------------------------------------------------------------
Root 7 singlet a2 0.962204812 a.u. 26.1829 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00000
Occ. 5 b2 --- Virt. 8 b1 -0.99958 X
----------------------------------------------------------------------------
Root 8 singlet b2 1.009123714 a.u. 27.4597 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.39330 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000
Dipole Oscillator Strength 0.10406
Occ. 5 b2 --- Virt. 9 a1 -0.97515 X
Occ. 5 b2 --- Virt. 11 a1 0.21394 X
----------------------------------------------------------------------------
Root 9 singlet a1 1.018624973 a.u. 27.7182 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.22039
Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000
Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718
Dipole Oscillator Strength 0.03298
Occ. 2 a1 --- Virt. 6 a1 -0.94922 X
Occ. 4 a1 --- Virt. 9 a1 0.12842 X
Occ. 5 b2 --- Virt. 10 b2 0.27970 X
----------------------------------------------------------------------------
Root 10 singlet b1 1.074907909 a.u. 29.2497 eV
----------------------------------------------------------------------------
Transition Moments X -0.44638 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.08748
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.14279
Occ. 2 a1 --- Virt. 7 b1 0.54450 X
Occ. 3 b1 --- Virt. 9 a1 -0.16427 X
Occ. 3 b1 --- Virt. 11 a1 -0.06638 X
Occ. 4 a1 --- Virt. 8 b1 -0.81845 X
Target root = 1
Target symmetry = none
Ground state energy = -76.419737926598
Excitation energy = 0.294221371641
Excited state energy = -76.125516554957
10 smallest eigenvalue differences (eV)
--------------------------------------------------------
No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
--------------------------------------------------------
1 1 5 6 b2 -0.292 0.065 9.723
2 1 4 6 a1 -0.371 0.065 11.874
3 1 5 7 a2 -0.292 0.151 12.060
4 1 4 7 b1 -0.371 0.151 14.211
5 1 3 6 b1 -0.515 0.065 15.792
6 1 3 7 a1 -0.515 0.151 18.129
7 1 5 8 a2 -0.292 0.757 28.540
8 1 2 6 a1 -0.997 0.065 28.916
9 1 5 9 b2 -0.292 0.806 29.864
10 1 4 8 b1 -0.371 0.757 30.691
--------------------------------------------------------
Entering Davidson iterations
Restricted triplet excited states
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
1 10 0 0.13E+00 0.10+100 1.5
2 30 0 0.67E-01 0.14E-01 2.8
3 50 0 0.69E-01 0.64E-02 2.8
4 69 5 0.70E-02 0.90E-03 2.6
5 79 7 0.66E-03 0.83E-05 1.5
6 85 10 0.42E-04 0.48E-07 1.0
---- ------ ------ --------- --------- ---------
Convergence criterion met
Ground state a1 -76.419737926598 a.u.
----------------------------------------------------------------------------
Root 1 triplet b2 0.265905488 a.u. 7.2357 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 5 b2 --- Virt. 6 a1 -0.99896 X
----------------------------------------------------------------------------
Root 2 triplet a1 0.342027946 a.u. 9.3071 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 3 b1 --- Virt. 7 b1 0.07910 X
Occ. 4 a1 --- Virt. 6 a1 0.99528 X
Occ. 4 a1 --- Virt. 9 a1 -0.05540 X
----------------------------------------------------------------------------
Root 3 triplet a2 0.348121396 a.u. 9.4729 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 5 b2 --- Virt. 7 b1 0.99830 X
----------------------------------------------------------------------------
Root 4 triplet b1 0.415497754 a.u. 11.3063 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 3 b1 --- Virt. 6 a1 0.26602 X
Occ. 4 a1 --- Virt. 7 b1 0.96114 X
Occ. 4 a1 --- Virt. 8 b1 0.06943 X
----------------------------------------------------------------------------
Root 5 triplet b1 0.480288417 a.u. 13.0693 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 3 b1 --- Virt. 6 a1 0.96099 X
Occ. 3 b1 --- Virt. 9 a1 -0.05448 X
Occ. 4 a1 --- Virt. 7 b1 -0.26744 X
----------------------------------------------------------------------------
Root 6 triplet a1 0.542223267 a.u. 14.7547 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 2 a1 --- Virt. 6 a1 0.06283 X
Occ. 3 b1 --- Virt. 7 b1 -0.99025 X
Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
Occ. 3 b1 --- Virt. 12 b1 -0.05866 X
Occ. 4 a1 --- Virt. 6 a1 0.08307 X
----------------------------------------------------------------------------
Root 7 triplet a1 0.942023625 a.u. 25.6338 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 2 a1 --- Virt. 6 a1 -0.84757 X
Occ. 2 a1 --- Virt. 9 a1 0.06565 X
Occ. 3 b1 --- Virt. 7 b1 -0.08711 X
Occ. 3 b1 --- Virt. 8 b1 0.07050 X
Occ. 3 b1 --- Virt. 12 b1 0.05956 X
Occ. 4 a1 --- Virt. 9 a1 -0.26129 X
Occ. 4 a1 --- Virt. 11 a1 0.09677 X
Occ. 5 b2 --- Virt. 10 b2 -0.42575 X
----------------------------------------------------------------------------
Root 8 triplet a2 0.949237080 a.u. 25.8301 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 5 b2 --- Virt. 8 b1 0.99853 X
----------------------------------------------------------------------------
Root 9 triplet b2 0.970542598 a.u. 26.4098 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 4 a1 --- Virt. 10 b2 0.12892 X
Occ. 5 b2 --- Virt. 9 a1 0.97615 X
Occ. 5 b2 --- Virt. 11 a1 -0.16889 X
----------------------------------------------------------------------------
Root 10 triplet a1 0.995643331 a.u. 27.0928 eV
----------------------------------------------------------------------------
Transition Moments Spin forbidden
Oscillator Strength Spin forbidden
Occ. 2 a1 --- Virt. 6 a1 -0.49286 X
Occ. 4 a1 --- Virt. 9 a1 0.17956 X
Occ. 4 a1 --- Virt. 11 a1 -0.18708 X
Occ. 5 b2 --- Virt. 10 b2 0.82979 X
Target root = 1
Target symmetry = none
Ground state energy = -76.419737926598
Excitation energy = 0.265905488358
Excited state energy = -76.153832438240
Task times cpu: 25.1s wall: 33.6s
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: 1967 1967 2.55e+05 6.01e+04 8.52e+04 825 0 767
number of processes/call 1.13e+00 1.48e+00 1.69e+00 2.20e+00 0.00e+00
bytes total: 1.17e+08 1.24e+07 5.82e+07 6.93e+05 0.00e+00 6.14e+03
bytes remote: 3.52e+07 1.64e+06 2.52e+07 -5.28e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3951208 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 50
current total bytes 0 0
maximum total bytes 1750656 22510824
maximum total K-bytes 1751 22511
maximum total M-bytes 2 23
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 & CONTRIBUTORS
----------------------
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, W. Ma,
M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison,
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,