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N2O4.nwout
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N2O4.nwout
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gethugepagesize()=2097152
hugetlb_default_page_size=2097152
_SC_PAGESIZE=4096
comex_page_size=2097152
comex_is_using_huge_pages=1
malloc_is_using_huge_pages=1
argument 1 = mol.nw
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
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 = nid03289
program = nwchem
date = Thu Sep 12 16:54:35 2013
compiled = Sat_Aug_31_14:18:53_2013
source = /usr/common/usg/nwchem/Build/nwchem-6.3-src.2013-05-28
nwchem branch = 6.3
nwchem revision = 24277
ga revision = 10379
input = mol.nw
prefix = mol.
data base = ./mol.db
status = startup
nproc = 24
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
D2H symmetry detected
------
auto-z
------
autoz: The atoms group into disjoint clusters
cluster 1: 1 2 4
cluster 2: 3 5 6
Connecting clusters 1 2 via atoms 2 3 r = 1.82
autoz: regenerating connections with new bonds
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 1.12151724 -1.37097282 0.00000000
2 N 7.0000 0.00000000 -0.91031921 0.00000000
3 N 7.0000 0.00000000 0.91031921 0.00000000
4 O 8.0000 -1.12151724 -1.37097282 0.00000000
5 O 8.0000 -1.12151724 1.37097282 0.00000000
6 O 8.0000 1.12151724 1.37097282 0.00000000
Atomic Mass
-----------
O 15.994910
N 14.003070
Effective nuclear repulsion energy (a.u.) 232.6596912045
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
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 1.21244
2 Stretch 2 3 1.82064
3 Stretch 2 4 1.21244
4 Stretch 3 5 1.21244
5 Stretch 3 6 1.21244
6 Bend 1 2 3 112.32999
7 Bend 1 2 4 135.34002
8 Bend 2 3 5 112.32999
9 Bend 2 3 6 112.32999
10 Bend 3 2 4 112.32999
11 Bend 5 3 6 135.34002
12 Torsion 1 2 3 5 180.00000
13 Torsion 1 2 3 6 0.00000
14 Torsion 4 2 3 5 0.00000
15 Torsion 4 2 3 6 180.00000
XYZ format geometry
-------------------
6
geometry
O 1.12151724 -1.37097282 0.00000000
N 0.00000000 -0.91031921 0.00000000
N 0.00000000 0.91031921 0.00000000
O -1.12151724 -1.37097282 0.00000000
O -1.12151724 1.37097282 0.00000000
O 1.12151724 1.37097282 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.29117 | 1.21244
4 O | 2 N | 2.29117 | 1.21244
5 O | 3 N | 2.29117 | 1.21244
6 O | 3 N | 2.29117 | 1.21244
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 4 O | 135.34
5 O | 3 N | 6 O | 135.34
------------------------------------------------------------------------------
number of included internuclear angles: 2
==============================================================================
N2O4 dft optimize
-----------------
library name resolved from: environment
library file name is: </usr/common/usg/nwchem/6.3/data/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 S 8.45000000E-02 1.000000
7 P 8.45000000E-02 1.000000
8 D 8.00000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.17351100E+03 0.001835
1 S 6.27457900E+02 0.013995
1 S 1.42902100E+02 0.068587
1 S 4.02343300E+01 0.232241
1 S 1.28202100E+01 0.469070
1 S 4.39043700E+00 0.360455
2 S 1.16263580E+01 -0.114961
2 S 2.71628000E+00 -0.169118
2 S 7.72218000E-01 1.145852
3 P 1.16263580E+01 0.067580
3 P 2.71628000E+00 0.323907
3 P 7.72218000E-01 0.740895
4 S 2.12031300E-01 1.000000
5 P 2.12031300E-01 1.000000
6 S 6.39000000E-02 1.000000
7 P 6.39000000E-02 1.000000
8 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31++G* 8 19 4s3p1d
N 6-31++G* 8 19 4s3p1d
NWChem Geometry Optimization
----------------------------
N2O4 dft optimize
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) = 20
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 2 3 4 5
6 7 8 9 10
11 12 13 14 15
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 1.12151724 -1.37097282 0.00000000
2 N 7.0000 0.00000000 -0.91031921 0.00000000
3 N 7.0000 0.00000000 0.91031921 0.00000000
4 O 8.0000 -1.12151724 -1.37097282 0.00000000
5 O 8.0000 -1.12151724 1.37097282 0.00000000
6 O 8.0000 1.12151724 1.37097282 0.00000000
Atomic Mass
-----------
O 15.994910
N 14.003070
Effective nuclear repulsion energy (a.u.) 232.6596912045
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D2h
Group number 26
Group order 8
No. of unique centers 2
Symmetry unique atoms
1 2
NWChem DFT Module
-----------------
N2O4 dft optimize
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 46
Alpha electrons : 23
Beta electrons : 23
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 300
AO basis - number of functions: 114
number of shells: 48
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 11.0 434
N 0.65 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 98
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 300 iters 300 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: -407.61825080
Non-variational initial energy
------------------------------
Total energy = -409.362376
1-e energy = -1023.087262
2-e energy = 381.065194
HOMO = -0.281198
LUMO = -0.065111
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 ag 2 au 3 b1g 4 b1u 5 b2g
6 b2u 7 b3g 8 b3u
Orbital symmetries:
1 b3u 2 ag 3 b1g 4 b2u 5 ag
6 b2u 7 ag 8 b2u 9 b3u 10 b1g
11 ag 12 b2u 13 ag 14 b1u 15 b3u
16 b1g 17 b3g 18 b2u 19 b3u 20 b2g
21 au 22 b1g 23 ag 24 b1u 25 b3g
26 b2u 27 ag 28 b3u 29 b2u 30 b1g
31 b1u 32 b3g 33 ag
Time after variat. SCF: 2.6
Time prior to 1st pass: 2.6
Grid_pts file = ./mol.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 2 Max. recs in file = 42218779
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 6.77 6769237
Stack Space remaining (MW): 13.11 13106457
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -409.7401155900 -6.42D+02 3.07D-02 4.47D+00 3.1
d= 0,ls=0.0,diis 2 -408.0332045077 1.71D+00 2.11D-02 2.43D+01 3.3
d= 0,ls=0.0,diis 3 -410.1787221029 -2.15D+00 2.72D-03 7.96D-02 3.5
d= 0,ls=0.0,diis 4 -410.1847116797 -5.99D-03 8.62D-04 1.92D-02 3.6
d= 0,ls=0.0,diis 5 -410.1864027590 -1.69D-03 1.07D-04 8.36D-05 3.8
Resetting Diis
d= 0,ls=0.0,diis 6 -410.1864109729 -8.21D-06 1.27D-05 1.46D-06 4.0
d= 0,ls=0.0,diis 7 -410.1864111261 -1.53D-07 5.48D-06 1.05D-07 4.2
Total DFT energy = -410.186411126108
One electron energy = -1021.742392650058
Coulomb energy = 426.633945551816
Exchange-Corr. energy = -47.737655232341
Nuclear repulsion energy = 232.659691204475
Numeric. integr. density = 46.000002054226
Total iterative time = 1.6s
Occupations of the irreducible representations
----------------------------------------------
irrep alpha beta
-------- -------- --------
ag 6.0 6.0
au 1.0 1.0
b1g 4.0 4.0
b1u 1.0 1.0
b2g 1.0 1.0
b2u 5.0 5.0
b3g 1.0 1.0
b3u 4.0 4.0
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 6 Occ=2.000000D+00 E=-1.463866D+01 Symmetry=b2u
MO Center= 8.0D-18, 3.1D-11, 2.7D-19, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.702022 2 N s 39 -0.702022 3 N s
Vector 7 Occ=2.000000D+00 E=-1.310405D+00 Symmetry=ag
MO Center= -1.0D-14, -8.8D-14, -8.1D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.249536 2 N s 40 0.249536 3 N s
2 0.169095 1 O s 59 0.169095 4 O s
78 0.169095 5 O s 97 0.169095 6 O s
25 0.166300 2 N s 44 0.166300 3 N s
Vector 8 Occ=2.000000D+00 E=-1.284385D+00 Symmetry=b2u
MO Center= 5.0D-16, 8.9D-14, 8.8D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.239067 2 N s 40 -0.239067 3 N s
2 0.177503 1 O s 59 0.177503 4 O s
78 -0.177503 5 O s 97 -0.177503 6 O s
6 0.165451 1 O s 63 0.165451 4 O s
82 -0.165451 5 O s 101 -0.165451 6 O s
Vector 9 Occ=2.000000D+00 E=-1.157650D+00 Symmetry=b3u
MO Center= 1.0D-14, 0.0D+00, 8.0D-31, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.234739 2 N px 41 0.234739 3 N px
2 0.220932 1 O s 59 -0.220932 4 O s
78 -0.220932 5 O s 97 0.220932 6 O s
6 0.218421 1 O s 63 -0.218421 4 O s
82 -0.218421 5 O s 101 0.218421 6 O s
Vector 10 Occ=2.000000D+00 E=-1.143974D+00 Symmetry=b1g
MO Center= -8.9D-16, 1.1D-16, -8.8D-32, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266901 1 O s 63 -0.266901 4 O s
82 0.266901 5 O s 101 -0.266901 6 O s
22 0.234484 2 N px 41 -0.234484 3 N px
2 0.222480 1 O s 59 -0.222480 4 O s
78 0.222480 5 O s 97 -0.222480 6 O s
Vector 11 Occ=2.000000D+00 E=-7.611136D-01 Symmetry=ag
MO Center= 8.3D-17, -1.7D-15, -3.3D-31, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.284897 2 N s 44 0.284897 3 N s
23 0.248407 2 N py 42 -0.248407 3 N py
6 -0.219134 1 O s 63 -0.219134 4 O s
82 -0.219134 5 O s 101 -0.219134 6 O s
21 0.197077 2 N s 40 0.197077 3 N s
Vector 12 Occ=2.000000D+00 E=-6.681069D-01 Symmetry=b2u
MO Center= 3.3D-16, -7.9D-15, -2.7D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.312259 2 N s 44 0.312259 3 N s
6 0.290762 1 O s 63 0.290762 4 O s
82 -0.290762 5 O s 101 -0.290762 6 O s
21 -0.224918 2 N s 40 0.224918 3 N s
29 0.219518 2 N s 48 -0.219518 3 N s
Vector 13 Occ=2.000000D+00 E=-6.332552D-01 Symmetry=ag
MO Center= 1.0D-14, 1.3D-14, -6.8D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.271293 2 N py 42 -0.271293 3 N py
3 0.208281 1 O px 60 -0.208281 4 O px
79 -0.208281 5 O px 98 0.208281 6 O px
6 0.199957 1 O s 63 0.199957 4 O s
82 0.199957 5 O s 101 0.199957 6 O s
Vector 14 Occ=2.000000D+00 E=-6.080902D-01 Symmetry=b1u
MO Center= -3.7D-15, -3.0D-14, 8.1D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.347732 2 N pz 43 0.347732 3 N pz
5 0.201062 1 O pz 62 0.201062 4 O pz
81 0.201062 5 O pz 100 0.201062 6 O pz
28 0.165320 2 N pz 47 0.165320 3 N pz
Vector 15 Occ=2.000000D+00 E=-5.881131D-01 Symmetry=b3u
MO Center= -1.1D-14, 8.2D-15, 1.2D-16, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.262287 2 N px 41 -0.262287 3 N px
6 0.244344 1 O s 63 -0.244344 4 O s
82 -0.244344 5 O s 101 0.244344 6 O s
3 0.206854 1 O px 60 0.206854 4 O px
79 0.206854 5 O px 98 0.206854 6 O px
Vector 16 Occ=2.000000D+00 E=-5.776813D-01 Symmetry=b1g
MO Center= -7.7D-16, -7.4D-15, 3.8D-18, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.266644 2 N px 41 -0.266644 3 N px
6 -0.237741 1 O s 63 0.237741 4 O s
82 -0.237741 5 O s 101 0.237741 6 O s
3 -0.219666 1 O px 60 -0.219666 4 O px
79 0.219666 5 O px 98 0.219666 6 O px
Vector 17 Occ=2.000000D+00 E=-5.715820D-01 Symmetry=b3g
MO Center= -7.5D-16, 3.0D-14, 3.3D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.343027 2 N pz 43 -0.343027 3 N pz
5 0.224614 1 O pz 62 0.224614 4 O pz
81 -0.224614 5 O pz 100 -0.224614 6 O pz
28 0.163382 2 N pz 47 -0.163382 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.025852D-01 Symmetry=b2u
MO Center= 0.0D+00, -3.8D-15, 7.5D-17, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.282746 2 N py 42 0.282746 3 N py
29 0.273024 2 N s 48 -0.273024 3 N s
4 0.243618 1 O py 61 0.243618 4 O py
80 0.243618 5 O py 99 0.243618 6 O py
27 0.164979 2 N py 46 0.164979 3 N py
Vector 19 Occ=2.000000D+00 E=-4.047492D-01 Symmetry=b3u
MO Center= -1.8D-16, 0.0D+00, -9.2D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.272460 1 O py 61 -0.272460 4 O py
80 0.272460 5 O py 99 -0.272460 6 O py
3 0.196480 1 O px 60 0.196480 4 O px
79 0.196480 5 O px 98 0.196480 6 O px
8 0.168231 1 O py 65 -0.168231 4 O py
Vector 20 Occ=2.000000D+00 E=-3.979095D-01 Symmetry=b2g
MO Center= 3.9D-15, 1.1D-16, 7.4D-16, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.336247 1 O pz 62 -0.336247 4 O pz
81 -0.336247 5 O pz 100 0.336247 6 O pz
9 0.213810 1 O pz 66 -0.213810 4 O pz
85 -0.213810 5 O pz 104 0.213810 6 O pz
Vector 21 Occ=2.000000D+00 E=-3.891835D-01 Symmetry=au
MO Center= 4.2D-16, -1.1D-16, -4.8D-18, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.342946 1 O pz 62 -0.342946 4 O pz
81 0.342946 5 O pz 100 -0.342946 6 O pz
9 0.218049 1 O pz 66 -0.218049 4 O pz
85 0.218049 5 O pz 104 -0.218049 6 O pz
Vector 22 Occ=2.000000D+00 E=-3.635941D-01 Symmetry=b1g
MO Center= 3.1D-16, 0.0D+00, 1.6D-18, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.304512 1 O py 61 -0.304512 4 O py
80 -0.304512 5 O py 99 0.304512 6 O py
3 0.191810 1 O px 60 0.191810 4 O px
79 -0.191810 5 O px 98 -0.191810 6 O px
8 0.187466 1 O py 65 -0.187466 4 O py
Vector 23 Occ=2.000000D+00 E=-3.295601D-01 Symmetry=ag
MO Center= 1.3D-15, -3.3D-16, -4.8D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.314888 1 O py 61 0.314888 4 O py
80 -0.314888 5 O py 99 -0.314888 6 O py
8 0.213818 1 O py 23 -0.214820 2 N py
42 0.214820 3 N py 65 0.213818 4 O py
84 -0.213818 5 O py 103 -0.213818 6 O py
Vector 24 Occ=0.000000D+00 E=-1.462336D-01 Symmetry=b1u
MO Center= 1.4D-16, -5.0D-15, 1.5D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.357635 2 N pz 43 0.357635 3 N pz
28 0.307276 2 N pz 47 0.307276 3 N pz
5 -0.284560 1 O pz 62 -0.284560 4 O pz
81 -0.284560 5 O pz 100 -0.284560 6 O pz
9 -0.221447 1 O pz 66 -0.221447 4 O pz
Vector 25 Occ=0.000000D+00 E=-1.160778D-01 Symmetry=b2u
MO Center= -4.2D-17, -1.1D-16, 1.0D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.616837 2 N s 48 -0.616837 3 N s
25 0.593208 2 N s 44 -0.593208 3 N s
23 0.412670 2 N py 42 0.412670 3 N py
27 0.276545 2 N py 46 0.276545 3 N py
4 -0.231292 1 O py 61 -0.231292 4 O py
Vector 26 Occ=0.000000D+00 E=-1.012900D-01 Symmetry=b3g
MO Center= 3.2D-16, 5.1D-15, -4.9D-18, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.435389 2 N pz 43 -0.435389 3 N pz
28 0.348864 2 N pz 47 -0.348864 3 N pz
5 -0.269406 1 O pz 62 -0.269406 4 O pz
81 0.269406 5 O pz 100 0.269406 6 O pz
9 -0.212620 1 O pz 66 -0.212620 4 O pz
Vector 27 Occ=0.000000D+00 E= 9.494507D-03 Symmetry=ag
MO Center= -3.8D-15, -3.3D-16, -2.6D-17, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.329840 2 N s 48 3.329840 3 N s
10 -1.540198 1 O s 67 -1.540198 4 O s
86 -1.540198 5 O s 105 -1.540198 6 O s
31 -0.772576 2 N py 50 0.772576 3 N py
11 0.470494 1 O px 68 -0.470494 4 O px
Vector 28 Occ=0.000000D+00 E= 5.934434D-02 Symmetry=b2u
MO Center= 3.9D-15, -4.7D-15, -4.6D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.874660 2 N s 48 -2.874660 3 N s
10 -2.017852 1 O s 67 -2.017852 4 O s
86 2.017852 5 O s 105 2.017852 6 O s
31 -1.946842 2 N py 50 -1.946842 3 N py
11 0.633645 1 O px 68 -0.633645 4 O px
Vector 29 Occ=0.000000D+00 E= 6.686951D-02 Symmetry=b3u
MO Center= 3.5D-14, 1.3D-13, 1.9D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.975475 1 O s 67 -2.975475 4 O s
86 -2.975475 5 O s 105 2.975475 6 O s
30 -2.677317 2 N px 49 -2.677317 3 N px
11 -0.577012 1 O px 68 -0.577012 4 O px
87 -0.577012 5 O px 106 -0.577012 6 O px
Vector 30 Occ=0.000000D+00 E= 7.149568D-02 Symmetry=b1u
MO Center= 0.0D+00, -1.1D-16, 2.0D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.735526 2 N pz 51 0.735526 3 N pz
28 -0.183449 2 N pz 47 -0.183449 3 N pz
Vector 31 Occ=0.000000D+00 E= 1.049581D-01 Symmetry=b1g
MO Center= 1.9D-13, -1.2D-13, 2.3D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 6.098661 2 N px 49 -6.098661 3 N px
10 -4.958766 1 O s 67 4.958766 4 O s
86 -4.958766 5 O s 105 4.958766 6 O s
11 0.772358 1 O px 68 0.772358 4 O px
87 -0.772358 5 O px 106 -0.772358 6 O px
Vector 32 Occ=0.000000D+00 E= 1.300615D-01 Symmetry=b3g
MO Center= 3.9D-16, -1.1D-16, 1.9D-15, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.990495 2 N pz 51 -1.990495 3 N pz
13 -0.223099 1 O pz 70 -0.223099 4 O pz
89 0.223099 5 O pz 108 0.223099 6 O pz
Vector 33 Occ=0.000000D+00 E= 1.322181D-01 Symmetry=ag
MO Center= 3.8D-14, 6.1D-13, 1.2D-16, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.566955 2 N s 48 1.566955 3 N s
31 -0.926919 2 N py 50 0.926919 3 N py
10 -0.913349 1 O s 67 -0.913349 4 O s
86 -0.913349 5 O s 105 -0.913349 6 O s
25 -0.831598 2 N s 44 -0.831598 3 N s
Vector 34 Occ=0.000000D+00 E= 1.360384D-01 Symmetry=ag
MO Center= -2.2D-14, 3.0D-13, -1.9D-15, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.299275 2 N py 50 -1.299275 3 N py
25 -0.332669 2 N s 44 -0.332669 3 N s
11 -0.298602 1 O px 68 0.298602 4 O px
87 0.298602 5 O px 106 -0.298602 6 O px
27 -0.284156 2 N py 46 0.284156 3 N py
Vector 35 Occ=0.000000D+00 E= 1.517166D-01 Symmetry=b2u
MO Center= -8.8D-14, -7.9D-13, -1.7D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 9.637802 2 N s 48 -9.637802 3 N s
31 4.561522 2 N py 50 4.561522 3 N py
10 -0.624999 1 O s 67 -0.624999 4 O s
86 0.624999 5 O s 105 0.624999 6 O s
12 -0.583917 1 O py 69 -0.583917 4 O py
Vector 36 Occ=0.000000D+00 E= 1.628999D-01 Symmetry=b2g
MO Center= -1.1D-16, -1.7D-16, -1.8D-15, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.708132 1 O pz 70 -0.708132 4 O pz
89 -0.708132 5 O pz 108 0.708132 6 O pz
9 -0.206364 1 O pz 66 0.206364 4 O pz
85 0.206364 5 O pz 104 -0.206364 6 O pz
Vector 37 Occ=0.000000D+00 E= 1.965359D-01 Symmetry=b2u
MO Center= 2.9D-13, -1.9D-13, 1.8D-15, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 9.134393 2 N s 48 -9.134393 3 N s
31 2.131993 2 N py 50 2.131993 3 N py
10 -1.615066 1 O s 67 -1.615066 4 O s
86 1.615066 5 O s 105 1.615066 6 O s
25 -0.685707 2 N s 44 0.685707 3 N s
Vector 38 Occ=0.000000D+00 E= 2.127543D-01 Symmetry=b3u
MO Center= -4.7D-15, 6.4D-15, -8.8D-29, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.724603 1 O s 67 -0.724603 4 O s
86 -0.724603 5 O s 105 0.724603 6 O s
12 -0.691656 1 O py 69 0.691656 4 O py
88 -0.691656 5 O py 107 0.691656 6 O py
30 -0.490780 2 N px 49 -0.490780 3 N px
Vector 39 Occ=0.000000D+00 E= 2.158172D-01 Symmetry=ag
MO Center= -1.1D-14, 1.7D-13, -2.1D-17, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.061023 2 N s 48 2.061023 3 N s
10 -1.163093 1 O s 67 -1.163093 4 O s
86 -1.163093 5 O s 105 -1.163093 6 O s
25 -0.714832 2 N s 44 -0.714832 3 N s
11 0.564281 1 O px 68 -0.564281 4 O px
Vector 40 Occ=0.000000D+00 E= 2.257403D-01 Symmetry=au
MO Center= -6.7D-16, 4.4D-16, -2.2D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004883 1 O pz 70 -1.004883 4 O pz
89 1.004883 5 O pz 108 -1.004883 6 O pz
9 -0.225495 1 O pz 66 0.225495 4 O pz
85 -0.225495 5 O pz 104 0.225495 6 O pz
Vector 41 Occ=0.000000D+00 E= 2.263167D-01 Symmetry=b3u
MO Center= -3.4D-14, -8.7D-15, -2.7D-28, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.070707 2 N px 49 3.070707 3 N px
10 -1.733314 1 O s 67 1.733314 4 O s
86 1.733314 5 O s 105 -1.733314 6 O s
11 -1.187589 1 O px 68 -1.187589 4 O px
87 -1.187589 5 O px 106 -1.187589 6 O px
Vector 42 Occ=0.000000D+00 E= 2.315655D-01 Symmetry=b2u
MO Center= -8.5D-13, 3.3D-13, 7.3D-16, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 17.146514 2 N s 48 -17.146514 3 N s
31 5.539594 2 N py 50 5.539594 3 N py
10 -3.224463 1 O s 67 -3.224463 4 O s
86 3.224463 5 O s 105 3.224463 6 O s
12 -1.148022 1 O py 69 -1.148022 4 O py
Vector 43 Occ=0.000000D+00 E= 2.469634D-01 Symmetry=b1u
MO Center= 4.4D-16, 5.5D-14, 1.5D-14, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.988485 2 N pz 51 1.988485 3 N pz
13 -1.464877 1 O pz 70 -1.464877 4 O pz
89 -1.464877 5 O pz 108 -1.464877 6 O pz
9 0.230367 1 O pz 66 0.230367 4 O pz
85 0.230367 5 O pz 104 0.230367 6 O pz
Vector 44 Occ=0.000000D+00 E= 2.690951D-01 Symmetry=ag
MO Center= 3.4D-14, 8.9D-13, -1.3D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.531285 2 N s 48 3.531285 3 N s
10 -2.419912 1 O s 67 -2.419912 4 O s
86 -2.419912 5 O s 105 -2.419912 6 O s
31 2.347593 2 N py 50 -2.347593 3 N py
12 -1.581656 1 O py 69 -1.581656 4 O py
Vector 45 Occ=0.000000D+00 E= 2.814263D-01 Symmetry=b1g
MO Center= -6.1D-13, 3.5D-14, -1.2D-17, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 9.238560 2 N px 49 -9.238560 3 N px
10 -4.608064 1 O s 67 4.608064 4 O s
86 -4.608064 5 O s 105 4.608064 6 O s
11 -1.379421 1 O px 68 -1.379421 4 O px
87 1.379421 5 O px 106 1.379421 6 O px
Vector 46 Occ=0.000000D+00 E= 2.967808D-01 Symmetry=b1g
MO Center= 3.3D-13, 2.7D-13, 2.0D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 5.434863 2 N px 49 -5.434863 3 N px
10 -3.309792 1 O s 67 3.309792 4 O s
86 -3.309792 5 O s 105 3.309792 6 O s
12 1.448462 1 O py 69 -1.448462 4 O py
88 -1.448462 5 O py 107 1.448462 6 O py
Vector 47 Occ=0.000000D+00 E= 3.068231D-01 Symmetry=ag
MO Center= 5.9D-12, 1.5D-12, -1.2D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 6.548485 2 N s 48 6.548485 3 N s
31 -4.694302 2 N py 50 4.694302 3 N py
10 -4.419800 1 O s 67 -4.419800 4 O s
86 -4.419800 5 O s 105 -4.419800 6 O s
12 1.409842 1 O py 69 1.409842 4 O py
Vector 48 Occ=0.000000D+00 E= 3.104642D-01 Symmetry=b3u
MO Center= -5.7D-12, -2.4D-13, 2.3D-27, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.294772 1 O s 67 -5.294772 4 O s
86 -5.294772 5 O s 105 5.294772 6 O s
30 -3.926979 2 N px 49 -3.926979 3 N px
6 -1.153301 1 O s 63 1.153301 4 O s
82 1.153301 5 O s 101 -1.153301 6 O s
Vector 49 Occ=0.000000D+00 E= 3.164131D-01 Symmetry=b3g
MO Center= 2.2D-16, -4.6D-14, -3.2D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.431060 2 N pz 51 -5.431060 3 N pz
13 -2.431942 1 O pz 70 -2.431942 4 O pz
89 2.431942 5 O pz 108 2.431942 6 O pz
9 0.251686 1 O pz 66 0.251686 4 O pz
85 -0.251686 5 O pz 104 -0.251686 6 O pz
Vector 50 Occ=0.000000D+00 E= 3.345397D-01 Symmetry=b2u
MO Center= 7.4D-14, -1.6D-12, 2.3D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 9.317865 2 N py 50 9.317865 3 N py
29 5.994377 2 N s 48 -5.994377 3 N s
10 3.763518 1 O s 67 3.763518 4 O s
86 -3.763518 5 O s 105 -3.763518 6 O s
12 -1.961427 1 O py 69 -1.961427 4 O py
Vector 51 Occ=0.000000D+00 E= 3.922767D-01 Symmetry=b3u
MO Center= -2.7D-13, -2.4D-14, -2.7D-28, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.687984 1 O s 67 -6.687984 4 O s
86 -6.687984 5 O s 105 6.687984 6 O s
30 -4.535510 2 N px 49 -4.535510 3 N px
26 -1.263747 2 N px 45 -1.263747 3 N px
11 -0.740190 1 O px 68 -0.740190 4 O px
Vector 52 Occ=0.000000D+00 E= 4.263567D-01 Symmetry=b2u
MO Center= 3.0D-13, -1.2D-12, -1.6D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 33.098718 2 N s 48 -33.098718 3 N s
31 12.253973 2 N py 50 12.253973 3 N py
10 -7.379846 1 O s 67 -7.379846 4 O s
86 7.379846 5 O s 105 7.379846 6 O s
12 -3.730869 1 O py 69 -3.730869 4 O py
Vector 53 Occ=0.000000D+00 E= 4.290657D-01 Symmetry=b1g
MO Center= 7.6D-13, 2.9D-15, 1.1D-17, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.082753 1 O s 67 -10.082753 4 O s
86 10.082753 5 O s 105 -10.082753 6 O s
30 -8.746227 2 N px 49 8.746227 3 N px
11 -1.579097 1 O px 68 -1.579097 4 O px
87 1.579097 5 O px 106 1.579097 6 O px