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=59913
bylaska@archive.emsl.pnl.gov:chemdb2/54/96/nwchemarrows.out-739502-2021-2-6-19:37:27
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 116750 ########################
#
# NWChemJobId: 601f31871ab3b06dfb7a9405
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Feb 6 16:17:06 2021
# - adding tag osmiles:N:osmiles to input deck.
#
# - pubchem_synonyms = ['ammonia', '7664-41-7', 'azane', 'Ammonia gas', 'Spirit of hartshorn', 'Nitro-sil', 'Ammonia, anhydrous', 'Ammoniakgas', 'Ammonia anhydrous', 'Anhydrous ammonia', 'Ammoniak', 'AM-Fol', 'Liquid Ammonia', 'Ammoniak Kconzentrierter',
#
# - queue_number = 116750
# - mformula = H3N1
# - name = N
# - smiles = N
# - csmiles = N
# - InChI = InChI=1S/H3N/h1H3
# - InChIKey = QGZKDVFQNNGYKY-UHFFFAOYSA-N
# - pubchem_cid = 222
# - pubchem_smiles = N
# - pubchem_iupac = azane
# - pubchem_synonym0 = ammonia
# - 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-SMD
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# H H
#
#
#
#
# __ __
# \__ __/
# \__ __/
# \__ __/
# \_ _/
#
#
#
#
# N
#
#
#
#
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# |
#
#
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# H
#
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#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:N:osmiles
echo
start dft-b3lyp-116750
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
N -0.037757 -0.061780 -0.087099
H 0.974910 -0.036818 -0.051902
H -0.354966 0.899458 -0.139576
H -0.354969 -0.429020 0.802773
end
basis "ao basis" cartesian print
H library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
cosmo
do_cosmo_smd .true.
solvent h2o
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-116750.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
5
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-116750.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
6
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 116750 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we19993
program = /home/bylaska/bin/nwchem
date = Sat Feb 6 19:29:04 2021
compiled = Fri_Jan_12_16:40:02_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-116750.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
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 N 7.0000 -0.03782460 -0.06189600 -0.08725920
2 H 1.0000 0.97484240 -0.03693400 -0.05206220
3 H 1.0000 -0.35503360 0.89934200 -0.13973620
4 H 1.0000 -0.35503660 -0.42913600 0.80261280
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9384510692
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.01359
2 Stretch 1 3 1.01358
3 Stretch 1 4 1.01359
4 Bend 2 1 3 106.92479
5 Bend 2 1 4 106.92454
6 Bend 3 1 4 106.92479
7 Torsion 2 1 3 4 -114.24654
8 Torsion 2 1 4 3 114.24671
9 Torsion 3 1 2 4 114.24671
10 Torsion 2 4 1 3 -114.24671
11 Torsion 3 2 1 4 -114.24671
12 Torsion 2 3 1 4 114.24654
XYZ format geometry
-------------------
4
geometry
N -0.03782460 -0.06189600 -0.08725920
H 0.97484240 -0.03693400 -0.05206220
H -0.35503360 0.89934200 -0.13973620
H -0.35503660 -0.42913600 0.80261280
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 N | 1.91540 | 1.01359
3 H | 1 N | 1.91540 | 1.01358
4 H | 1 N | 1.91540 | 1.01359
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 N | 3 H | 106.92
2 H | 1 N | 4 H | 106.92
3 H | 1 N | 4 H | 106.92
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
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
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12
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 N 7.0000 -0.03782460 -0.06189600 -0.08725920
2 H 1.0000 0.97484240 -0.03693400 -0.05206220
3 H 1.0000 -0.35503360 0.89934200 -0.13973620
4 H 1.0000 -0.35503660 -0.42913600 0.80261280
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9384510692
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 59
number of shells: 29
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.
--- ---------- --------- --------- ---------
N 0.65 49 9.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 184
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: -55.80742251
Non-variational initial energy
------------------------------
Total energy = -56.213187
1-e energy = -98.148532
2-e energy = 29.996895
HOMO = -0.384024
LUMO = 0.017319
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256926
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5597615801 -6.85D+01 9.76D-03 3.42D-01 0.8
d= 0,ls=0.0,diis 2 -56.5610239456 -1.26D-03 5.66D-03 2.44D-01 1.3
d= 0,ls=0.0,diis 3 -56.5826522589 -2.16D-02 1.13D-03 4.28D-02 1.9
d= 0,ls=0.0,diis 4 -56.5868375954 -4.19D-03 3.01D-04 2.53D-04 2.4
d= 0,ls=0.0,diis 5 -56.5868638276 -2.62D-05 1.08D-05 1.88D-06 2.9
d= 0,ls=0.0,diis 6 -56.5868640384 -2.11D-07 1.68D-06 1.96D-08 3.5
Total DFT energy = -56.586864038450
One electron energy = -99.646867684554
Coulomb energy = 39.149687968471
Exchange-Corr. energy = -8.028135391596
Nuclear repulsion energy = 11.938451069229
Numeric. integr. density = 9.999999082265
Total iterative time = 3.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.429902D+01
MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559103 1 N s 2 0.457790 1 N s
10 0.030550 1 N s 6 0.025458 1 N s
Vector 2 Occ=2.000000D+00 E=-8.577952D-01
MO Center= 2.8D-02, 4.5D-02, 6.4D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.492893 1 N s 10 0.243487 1 N s
2 -0.170881 1 N s 1 -0.112440 1 N s
30 0.093482 2 H s 40 0.093482 3 H s
50 0.093481 4 H s 31 0.086200 2 H s
41 0.086200 3 H s 51 0.086199 4 H s
Vector 3 Occ=2.000000D+00 E=-4.675821D-01
MO Center= -1.6D-02, 1.8D-01, -5.1D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.239466 1 N py 41 0.237543 3 H s
7 -0.189183 1 N px 40 0.173506 3 H s
4 0.169112 1 N py 31 -0.152043 2 H s
12 0.142178 1 N py 3 -0.133602 1 N px
11 -0.112323 1 N px 30 -0.111055 2 H s
Vector 4 Occ=2.000000D+00 E=-4.675810D-01
MO Center= 5.3D-02, -1.2D-01, 1.4D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.232070 1 N px 51 -0.224928 4 H s
31 0.186510 2 H s 9 -0.183017 1 N pz
3 0.163890 1 N px 50 -0.164291 4 H s
11 0.137787 1 N px 30 0.136230 2 H s
5 -0.129248 1 N pz 8 0.116193 1 N py
Vector 5 Occ=2.000000D+00 E=-2.743771D-01
MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.282981 1 N pz 13 0.256879 1 N pz
10 -0.238601 1 N s 8 0.200731 1 N py
6 -0.199041 1 N s 5 0.197984 1 N pz
12 0.182215 1 N py 4 0.140439 1 N py
7 0.122665 1 N px 17 0.114242 1 N pz
Vector 6 Occ=0.000000D+00 E=-1.593963D-02
MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.531972 1 N s 33 -0.601628 2 H s
43 -0.601693 3 H s 53 -0.601692 4 H s
32 -0.328583 2 H s 42 -0.328584 3 H s
52 -0.328586 4 H s 6 0.211631 1 N s
10 0.182106 1 N s 17 0.110303 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.348210D-02
MO Center= 7.7D-01, -1.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.763475 2 H s 53 -2.060645 4 H s
43 -0.702851 3 H s 15 -0.555584 1 N px
17 0.256946 1 N pz 32 0.142045 2 H s
52 -0.105951 4 H s 7 -0.093925 1 N px
31 -0.082142 2 H s 3 -0.070071 1 N px
Vector 8 Occ=0.000000D+00 E= 3.348320D-02
MO Center= -4.4D-01, 7.1D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.785174 3 H s 53 -2.001248 4 H s
33 -0.783913 2 H s 16 -0.512867 1 N py
17 0.295477 1 N pz 15 0.157596 1 N px
42 0.143188 3 H s 52 -0.102876 4 H s
8 -0.086707 1 N py 41 -0.082783 3 H s
Vector 9 Occ=0.000000D+00 E= 1.034149D-01
MO Center= -2.5D-02, -4.2D-02, -5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.071518 1 N s 17 1.478215 1 N pz
32 -1.279027 2 H s 42 -1.279041 3 H s
52 -1.279025 4 H s 16 1.048570 1 N py
15 0.640753 1 N px 33 -0.470020 2 H s
43 -0.470037 3 H s 53 -0.470027 4 H s
Vector 10 Occ=0.000000D+00 E= 1.371388D-01
MO Center= -3.0D-01, 9.5D-02, -4.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.437580 4 H s 32 -2.417208 2 H s
15 2.288229 1 N px 17 -1.484233 1 N pz
53 1.324778 4 H s 33 -1.313595 2 H s
16 0.694055 1 N py 11 0.110115 1 N px
50 0.074474 4 H s 30 -0.073855 2 H s
Vector 11 Occ=0.000000D+00 E= 1.371394D-01
MO Center= 4.5D-02, -5.2D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.802939 3 H s 16 -2.254385 1 N py
43 1.523394 3 H s 32 -1.419077 2 H s
52 -1.383848 4 H s 15 1.343347 1 N px
17 1.016803 1 N pz 33 -0.771113 2 H s
53 -0.751938 4 H s 12 -0.108498 1 N py
Vector 12 Occ=0.000000D+00 E= 1.399465D-01
MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.612146 1 N s 10 -3.027415 1 N s
33 -1.068221 2 H s 43 -1.067951 3 H s
53 -1.068121 4 H s 29 0.362715 1 N dzz
24 0.360874 1 N dxx 27 0.361596 1 N dyy
6 0.335493 1 N s 17 0.168110 1 N pz
Vector 13 Occ=0.000000D+00 E= 1.904904D-01
MO Center= 5.5D-01, -1.9D-01, 3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.177301 2 H s 53 -2.595093 4 H s
15 -1.372079 1 N px 32 -1.253819 2 H s
11 1.111451 1 N px 52 1.023900 4 H s
17 0.703678 1 N pz 43 -0.582180 3 H s
13 -0.569960 1 N pz 31 -0.479258 2 H s
Vector 14 Occ=0.000000D+00 E= 1.904919D-01
MO Center= -3.0D-01, 6.0D-01, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.332722 3 H s 53 -2.170557 4 H s
42 -1.314964 3 H s 16 -1.289703 1 N py
33 -1.162147 2 H s 12 1.044666 1 N py
52 0.856519 4 H s 17 0.697269 1 N pz
13 -0.564827 1 N pz 15 0.501849 1 N px
Vector 15 Occ=0.000000D+00 E= 2.132627D-01
MO Center= 1.2D-02, 1.9D-02, 2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.455106 1 N s 32 -4.274470 2 H s
42 -4.274512 3 H s 52 -4.274473 4 H s
10 2.531086 1 N s 17 1.437672 1 N pz
16 1.019783 1 N py 13 0.772575 1 N pz
33 -0.695937 2 H s 43 -0.695756 3 H s
Vector 16 Occ=0.000000D+00 E= 4.736469D-01
MO Center= 5.2D-02, 3.6D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.181365 4 H s 32 -2.572710 2 H s
15 1.235070 1 N px 51 -1.206290 4 H s
17 -1.000785 1 N pz 31 0.975511 2 H s
16 0.656114 1 N py 42 -0.608623 3 H s
47 -0.248753 3 H px 41 0.230779 3 H s
Vector 17 Occ=0.000000D+00 E= 4.736480D-01
MO Center= 3.8D-02, 1.1D-01, 8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.322112 3 H s 32 -2.188147 2 H s
16 -1.283361 1 N py 41 -1.259664 3 H s
52 -1.133963 4 H s 15 1.050455 1 N px
31 0.829691 2 H s 17 0.454995 1 N pz
51 0.429970 4 H s 57 -0.255152 4 H px
Vector 18 Occ=0.000000D+00 E= 5.597582D-01
MO Center= -1.0D-01, 1.3D-01, 3.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.924271 3 H s 42 0.917456 3 H s
12 0.847707 1 N py 51 0.645402 4 H s
52 -0.640647 4 H s 57 0.572075 4 H px
39 0.482272 2 H pz 13 -0.479477 1 N pz
16 -0.443278 1 N py 38 -0.402785 2 H py
Vector 19 Occ=0.000000D+00 E= 5.597589D-01
MO Center= 1.4D-01, -6.2D-02, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.913413 1 N px 31 -0.906244 2 H s
32 0.899544 2 H s 51 0.694622 4 H s
52 -0.689516 4 H s 58 0.556782 4 H py
15 -0.477629 1 N px 38 -0.453916 2 H py
47 -0.443030 3 H px 13 -0.435880 1 N pz
Vector 20 Occ=0.000000D+00 E= 5.878114D-01
MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.872662 1 N s 14 4.531368 1 N s
32 -3.386826 2 H s 42 -3.386824 3 H s
52 -3.386796 4 H s 6 -1.924814 1 N s
29 -0.930239 1 N dzz 27 -0.879788 1 N dyy
17 0.867104 1 N pz 24 -0.847772 1 N dxx
Vector 21 Occ=0.000000D+00 E= 6.494881D-01
MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.847742 1 N s 14 -4.661438 1 N s
31 -1.696259 2 H s 41 -1.696277 3 H s
51 -1.696251 4 H s 13 1.345961 1 N pz
32 0.999077 2 H s 42 0.999063 3 H s
52 0.999083 4 H s 17 -0.981775 1 N pz
Vector 22 Occ=0.000000D+00 E= 7.009964D-01
MO Center= -2.8D-02, -5.8D-02, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.298578 1 N px 12 -1.960847 1 N py
33 1.925799 2 H s 31 -1.852702 2 H s
43 -1.714577 3 H s 41 1.649455 3 H s
15 -1.407314 1 N px 32 -1.053164 2 H s
37 1.019365 2 H px 42 0.937610 3 H s
Vector 23 Occ=0.000000D+00 E= 7.009968D-01
MO Center= -5.5D-02, -7.9D-02, -8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.549537 1 N py 13 -2.452906 1 N pz
53 -2.101775 4 H s 51 2.021964 4 H s
11 1.486653 1 N px 43 1.233822 3 H s
41 -1.186976 3 H s 52 1.149334 4 H s
16 -1.087738 1 N py 17 1.046535 1 N pz
Vector 24 Occ=0.000000D+00 E= 7.268472D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341302 1 N s 10 -4.769107 1 N s
6 2.959989 1 N s 32 -1.698683 2 H s
42 -1.698714 3 H s 52 -1.698709 4 H s
24 1.684180 1 N dxx 27 1.635608 1 N dyy
29 1.559034 1 N dzz 13 1.304196 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.045951D-01
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.672555 2 H py 47 -0.673267 3 H px
57 0.673263 4 H px 39 -0.477073 2 H pz
58 -0.474001 4 H py 49 0.432689 3 H pz
48 -0.198555 3 H py 59 0.044383 4 H pz
35 -0.031835 2 H py 44 0.031869 3 H px
Vector 26 Occ=0.000000D+00 E= 9.208994D-01
MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.235048 1 N s 13 2.185899 1 N pz
6 -1.632965 1 N s 12 1.550556 1 N py
31 -1.510720 2 H s 41 -1.510722 3 H s
51 -1.510714 4 H s 11 0.947533 1 N px
29 -0.842855 1 N dzz 27 -0.758557 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.004696D+00
MO Center= -3.2D-02, 6.3D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.013658 1 N py 13 -1.535469 1 N pz
51 1.351088 4 H s 41 -1.198671 3 H s
49 0.985384 3 H pz 58 -0.809314 4 H py
38 -0.725691 2 H py 59 -0.659837 4 H pz
39 0.644582 2 H pz 48 0.262760 3 H py
Vector 28 Occ=0.000000D+00 E= 1.004697D+00
MO Center= 1.1D-01, 6.0D-02, 5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.386037 1 N px 31 -1.472105 2 H s
57 -0.886053 4 H px 47 -0.875743 3 H px
41 0.868051 3 H s 39 0.776294 2 H pz
12 -0.701810 1 N py 38 0.673135 2 H py
51 0.604041 4 H s 13 -0.536457 1 N pz
Vector 29 Occ=0.000000D+00 E= 1.282259D+00
MO Center= 6.8D-02, -2.3D-01, 3.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.859039 4 H s 32 -1.369189 2 H s
59 -1.130928 4 H pz 37 0.989396 2 H px
58 0.558811 4 H py 7 0.493035 1 N px
42 -0.489815 3 H s 57 0.463651 4 H px
15 0.447332 1 N px 9 -0.441846 1 N pz
Vector 30 Occ=0.000000D+00 E= 1.282261D+00
MO Center= 6.1D-02, 4.4D-01, -8.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.863812 3 H s 32 -1.356121 2 H s
48 -1.255250 3 H py 37 0.979954 2 H px
8 -0.526420 1 N py 52 -0.507716 4 H s
27 0.502292 1 N dyy 7 0.488322 1 N px
16 -0.477625 1 N py 25 -0.462693 1 N dxy
Vector 31 Occ=0.000000D+00 E= 1.380505D+00
MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.348543 1 N s 14 2.903123 1 N s
13 2.438003 1 N pz 31 -2.274458 2 H s
41 -2.274460 3 H s 51 -2.274458 4 H s
32 -1.822922 2 H s 42 -1.822941 3 H s
52 -1.822905 4 H s 12 1.729367 1 N py
Vector 32 Occ=0.000000D+00 E= 1.534845D+00
MO Center= -1.5D-02, -5.2D-02, 1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.290927 1 N dxz 28 -1.496412 1 N dyz
57 -0.870738 4 H px 39 -0.710084 2 H pz
11 0.660456 1 N px 12 -0.616153 1 N py
49 0.567054 3 H pz 58 0.554356 4 H py
25 -0.408911 1 N dxy 38 0.328527 2 H py
Vector 33 Occ=0.000000D+00 E= 1.534845D+00
MO Center= 2.5D-03, 3.2D-02, -4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.402165 1 N dxy 47 -0.854831 3 H px
38 -0.847148 2 H py 28 -0.777104 1 N dyz
27 0.689646 1 N dyy 13 -0.565635 1 N pz
11 0.556054 1 N px 59 0.514054 4 H pz
29 -0.488090 1 N dzz 12 0.457654 1 N py
Vector 34 Occ=0.000000D+00 E= 1.599947D+00
MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.777982 1 N s 31 -3.532307 2 H s
41 -3.532303 3 H s 51 -3.532302 4 H s
37 1.947389 2 H px 48 1.911083 3 H py
28 -1.846409 1 N dyz 59 1.841311 4 H pz
13 1.561041 1 N pz 6 1.292807 1 N s
Vector 35 Occ=0.000000D+00 E= 1.791296D+00
MO Center= -5.1D-02, -2.1D-01, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.446370 3 H s 12 -3.767945 1 N py
31 -2.964317 2 H s 51 -2.481963 4 H s
11 2.446008 1 N px 48 -2.311689 3 H py
27 -2.033542 1 N dyy 13 1.612459 1 N pz
25 1.543480 1 N dxy 37 1.330991 2 H px
Vector 36 Occ=0.000000D+00 E= 1.791297D+00
MO Center= -1.2D-01, -6.7D-02, -2.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.855866 4 H s 31 4.577444 2 H s
11 -3.777059 1 N px 13 2.590215 1 N pz
37 -2.055295 2 H px 59 1.898593 4 H pz
24 -1.759696 1 N dxx 29 1.701078 1 N dzz
26 -1.418653 1 N dxz 12 -1.343461 1 N py
Vector 37 Occ=0.000000D+00 E= 2.102340D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.142239 1 N s 24 -3.564701 1 N dxx
27 -3.439655 1 N dyy 29 -3.242595 1 N dzz
6 -2.872612 1 N s 31 2.855736 2 H s
41 2.855744 3 H s 51 2.855742 4 H s
13 -1.346795 1 N pz 37 -1.175142 2 H px
Vector 38 Occ=0.000000D+00 E= 2.615363D+00
MO Center= -2.3D-01, -2.7D-02, 3.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.544597 4 H s 41 -1.729344 3 H s
50 -1.355715 4 H s 52 -1.326691 4 H s
40 0.921362 3 H s 42 0.901636 3 H s
31 -0.815253 2 H s 59 -0.595286 4 H pz
12 0.527835 1 N py 13 -0.469200 1 N pz
Vector 39 Occ=0.000000D+00 E= 2.615363D+00
MO Center= 3.5D-01, 2.2D-01, -7.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.467567 2 H s 41 -1.939798 3 H s
30 -1.314674 2 H s 32 -1.286531 2 H s
40 1.033492 3 H s 42 1.011364 3 H s
11 -0.661834 1 N px 37 -0.650022 2 H px
7 -0.534757 1 N px 51 -0.527741 4 H s
Vector 40 Occ=0.000000D+00 E= 2.778226D+00
MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.294724 1 N s 31 -3.980092 2 H s
41 -3.980105 3 H s 51 -3.980105 4 H s
14 -3.797949 1 N s 13 1.874202 1 N pz
12 1.329440 1 N py 32 1.131889 2 H s
42 1.131894 3 H s 52 1.131893 4 H s
Vector 41 Occ=0.000000D+00 E= 3.683991D+00
MO Center= 5.4D-02, -1.5D-01, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.886809 4 H s 52 -0.792327 4 H s
56 -0.733706 4 H pz 31 -0.672895 2 H s
34 0.604333 2 H px 32 0.601199 2 H s
29 -0.550814 1 N dzz 24 0.525999 1 N dxx
28 0.515575 1 N dyz 11 0.474438 1 N px
Vector 42 Occ=0.000000D+00 E= 3.683996D+00
MO Center= 2.6D-02, 2.8D-01, -5.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.900503 3 H s 42 -0.804551 3 H s
45 -0.771021 3 H py 27 -0.651242 1 N dyy
31 -0.635517 2 H s 25 0.569356 1 N dxy
34 0.570760 2 H px 32 0.567795 2 H s
12 -0.502100 1 N py 24 0.496785 1 N dxx
Vector 43 Occ=0.000000D+00 E= 3.722533D+00
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.596674 2 H py 44 -0.597295 3 H px
54 0.597306 4 H px 38 -0.465553 2 H py
47 0.466037 3 H px 57 -0.466046 4 H px
36 -0.423244 2 H pz 55 -0.420520 4 H py
46 0.383864 3 H pz 39 0.330236 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.788910D+00
MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.659299 1 N s 31 -2.171762 2 H s
41 -2.171777 3 H s 51 -2.171749 4 H s
13 1.235431 1 N pz 12 0.876353 1 N py
6 0.728201 1 N s 37 0.708605 2 H px
28 -0.646802 1 N dyz 58 -0.622195 4 H py
Vector 45 Occ=0.000000D+00 E= 3.809959D+00
MO Center= 2.1D-01, -3.0D-02, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.708055 4 H py 35 -0.606519 2 H py
25 0.537759 1 N dxy 36 -0.540050 2 H pz
11 0.484119 1 N px 46 0.356299 3 H pz
28 -0.350192 1 N dyz 39 0.335679 2 H pz
26 0.333605 1 N dxz 44 -0.329689 3 H px
Vector 46 Occ=0.000000D+00 E= 3.809960D+00
MO Center= -7.0D-02, 2.6D-01, 1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.694654 3 H pz 54 -0.596461 4 H px
26 0.544171 1 N dxz 36 -0.521751 2 H pz
44 0.510616 3 H px 12 -0.458736 1 N py
49 -0.374842 3 H pz 25 -0.360629 1 N dxy
41 0.324986 3 H s 28 -0.290984 1 N dyz
Vector 47 Occ=0.000000D+00 E= 3.857607D+00
MO Center= 2.7D-02, 2.5D-01, 1.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.108874 4 H s 11 1.099391 1 N px
31 -0.999002 2 H s 13 -0.792221 1 N pz
36 -0.664248 2 H pz 44 0.657812 3 H px
59 -0.654287 4 H pz 39 0.597528 2 H pz
54 0.532716 4 H px 47 -0.525058 3 H px
Vector 48 Occ=0.000000D+00 E= 3.857609D+00
MO Center= 1.2D-01, -2.6D-03, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.217000 3 H s 12 1.109502 1 N py
11 -0.774333 1 N px 35 0.751581 2 H py
31 0.703614 2 H s 38 -0.627519 2 H py
55 0.610502 4 H py 48 0.604965 3 H py
51 0.513324 4 H s 54 -0.508073 4 H px
Vector 49 Occ=0.000000D+00 E= 4.034879D+00
MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.597512 1 N s 31 -1.674929 2 H s
41 -1.674932 3 H s 51 -1.674935 4 H s
37 1.153147 2 H px 48 1.030985 3 H py
9 1.007568 1 N pz 14 1.009417 1 N s
59 0.881127 4 H pz 13 0.823986 1 N pz
Vector 50 Occ=0.000000D+00 E= 4.502466D+00
MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.480753 2 H s 41 -1.480780 3 H s
51 -1.480734 4 H s 14 -1.431214 1 N s
6 1.391139 1 N s 9 1.276822 1 N pz
24 1.047042 1 N dxx 8 0.905723 1 N py
27 0.904196 1 N dyy 32 0.754928 2 H s
Vector 51 Occ=0.000000D+00 E= 4.907007D+00
MO Center= -5.4D-02, -1.7D-03, -7.2D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.603069 2 H s 51 -2.416040 4 H s
7 -2.037339 1 N px 11 -1.431579 1 N px
24 -1.356953 1 N dxx 9 1.205619 1 N pz
37 -1.136801 2 H px 28 -1.019665 1 N dyz
29 1.017359 1 N dzz 3 1.001046 1 N px
Vector 52 Occ=0.000000D+00 E= 4.907009D+00
MO Center= 4.3D-03, -8.0D-02, -4.2D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.897791 3 H s 8 -1.968565 1 N py
51 -1.610831 4 H s 12 -1.383261 1 N py
25 1.355955 1 N dxy 27 -1.328028 1 N dyy
31 -1.286939 2 H s 48 -1.217172 3 H py
7 1.007247 1 N px 4 0.967252 1 N py
Vector 53 Occ=0.000000D+00 E= 5.091393D+00
MO Center= -4.3D-02, -7.9D-02, -1.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.433234 2 H s 19 1.388998 1 N dxy
51 -1.367262 4 H s 11 -1.206884 1 N px
25 -1.103413 1 N dxy 26 -0.948022 1 N dxz
20 0.791064 1 N dxz 29 0.771017 1 N dzz
7 -0.756072 1 N px 13 0.736269 1 N pz
Vector 54 Occ=0.000000D+00 E= 5.091394D+00
MO Center= -4.9D-02, -7.0D-02, -1.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.616904 3 H s 20 -1.364721 1 N dxz
12 -1.173521 1 N py 26 0.991502 1 N dxz
27 -0.865127 1 N dyy 51 -0.865557 4 H s
22 0.850264 1 N dyz 28 -0.845832 1 N dyz
31 -0.751334 2 H s 8 -0.735176 1 N py
Vector 55 Occ=0.000000D+00 E= 5.216844D+00
MO Center= -9.6D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.448642 1 N s 22 1.363842 1 N dyz
28 -0.905969 1 N dyz 20 0.833416 1 N dxz
19 0.591195 1 N dxy 31 -0.565461 2 H s
41 -0.565465 3 H s 51 -0.565459 4 H s
26 -0.553616 1 N dxz 59 0.485921 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.905483D+00
MO Center= -3.7D-03, -1.2D-01, 1.3D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.783334 1 N dzz 56 0.743064 4 H pz
18 -0.646209 1 N dxx 7 -0.642274 1 N px
22 -0.645306 1 N dyz 20 -0.625506 1 N dxz
9 0.617030 1 N pz 34 -0.576546 2 H px
52 0.498457 4 H s 8 -0.477379 1 N py
Vector 57 Occ=0.000000D+00 E= 5.905492D+00
MO Center= 2.6D-02, 1.6D-01, -7.8D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.875233 1 N dyy 45 0.784055 3 H py
18 -0.707985 1 N dxx 7 -0.703682 1 N px
8 0.699596 1 N py 19 -0.699149 1 N dxy
34 -0.631662 2 H px 42 0.486423 3 H s
11 0.394123 1 N px 12 -0.391829 1 N py
Vector 58 Occ=0.000000D+00 E= 1.270150D+01
MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.213532 1 N s 10 4.341693 1 N s
23 -3.225532 1 N dzz 18 -3.205537 1 N dxx
21 -3.213299 1 N dyy 24 -2.362712 1 N dxx
27 -2.350665 1 N dyy 29 -2.331680 1 N dzz
2 -1.861006 1 N s 14 -0.707732 1 N s
Vector 59 Occ=0.000000D+00 E= 5.011290D+01
MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.499829 1 N s 10 4.760395 1 N s
2 -4.391486 1 N s 1 2.626241 1 N s
23 -2.530123 1 N dzz 18 -2.509814 1 N dxx
21 -2.517698 1 N dyy 24 -2.426180 1 N dxx
27 -2.413906 1 N dyy 29 -2.394565 1 N dzz
center of mass
--------------
x = -0.02916923 y = -0.04773239 z = -0.06729174
moments of inertia (a.u.)
------------------
6.433534043770 0.637024596758 0.898044038449
0.637024596758 7.086685711705 1.469583393225
0.898044038449 1.469583393225 8.115981783272
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 0.208481 0.104240 0.104240 -0.000000
1 0 1 0 0.341159 0.170580 0.170580 0.000000
1 0 0 1 0.480953 0.240476 0.240476 0.000000
2 2 0 0 -5.006916 -4.668295 -4.668295 4.329674
2 1 1 0 -0.434451 0.115873 0.115873 -0.666197
2 1 0 1 -0.612465 0.163353 0.163353 -0.939170
2 0 2 0 -5.452362 -4.549487 -4.549487 3.646613
2 0 1 1 -1.002251 0.267315 0.267315 -1.536882
2 0 0 2 -6.154350 -4.362264 -4.362264 2.570178
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 59
number of shells: 29
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.
--- ---------- --------- --------- ---------
N 0.65 49 9.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 184
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=H3N1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071478 -0.116966 -0.164896 -0.000313 -0.000508 -0.000722
2 H 1.842185 -0.069795 -0.098383 0.000083 0.000174 0.000246
3 H -0.670916 1.699510 -0.264063 0.000115 0.000152 0.000247
4 H -0.670922 -0.810949 1.516718 0.000115 0.000182 0.000229
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.82 |
----------------------------------------
| WALL | 0.00 | 0.83 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -56.58686404 0.0D+00 0.00010 0.00007 0.00000 0.00000 5.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.01359 0.00010
2 Stretch 1 3 1.01358 0.00010
3 Stretch 1 4 1.01359 0.00010
4 Bend 2 1 3 106.92479 -0.00003
5 Bend 2 1 4 106.92454 -0.00003
6 Bend 3 1 4 106.92479 -0.00003
7 Torsion 2 1 3 4 -114.24654 0.00006
8 Torsion 2 1 4 3 114.24671 -0.00006
9 Torsion 3 1 2 4 114.24671 -0.00006
10 Torsion 2 4 1 3 -114.24671 0.00006
11 Torsion 3 2 1 4 -114.24671 0.00006
12 Torsion 2 3 1 4 114.24654 -0.00006
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=H3N1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 59
number of shells: 29
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.
--- ---------- --------- --------- ---------
N 0.65 49 9.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 184
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=H3N1 charge=0 mult=1
Time after variat. SCF: 5.4
Time prior to 1st pass: 5.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256926
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5868645670 -6.85D+01 9.85D-06 5.50D-07 5.9
d= 0,ls=0.0,diis 2 -56.5868646259 -5.89D-08 3.64D-06 9.19D-08 6.5
Total DFT energy = -56.586864625934
One electron energy = -99.650659508530
Coulomb energy = 39.152224908157
Exchange-Corr. energy = -8.028429545397
Nuclear repulsion energy = 11.939999519835
Numeric. integr. density = 9.999998507627
Total iterative time = 1.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.429886D+01
MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559103 1 N s 2 0.457789 1 N s
10 0.030557 1 N s 6 0.025457 1 N s
Vector 2 Occ=2.000000D+00 E=-8.577732D-01
MO Center= 2.8D-02, 4.6D-02, 6.4D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.492873 1 N s 10 0.243547 1 N s
2 -0.170885 1 N s 1 -0.112444 1 N s
30 0.093495 2 H s 40 0.093495 3 H s
50 0.093496 4 H s 31 0.086181 2 H s
41 0.086181 3 H s 51 0.086182 4 H s
Vector 3 Occ=2.000000D+00 E=-4.676284D-01
MO Center= 1.9D-01, -2.8D-02, 1.1D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.298411 1 N px 31 0.239862 2 H s
3 0.210754 1 N px 11 0.177134 1 N px
30 0.175213 2 H s 51 -0.136776 4 H s
41 -0.103086 3 H s 9 -0.100904 1 N pz
32 0.099907 2 H s 50 -0.099911 4 H s
Vector 4 Occ=2.000000D+00 E=-4.676275D-01
MO Center= -1.5D-01, 8.9D-02, 7.5D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263110 1 N py 41 0.217452 3 H s
51 -0.198001 4 H s 4 0.185822 1 N py
9 -0.176146 1 N pz 40 0.158843 3 H s
12 0.156180 1 N py 50 -0.144635 4 H s
5 -0.124404 1 N pz 13 -0.104559 1 N pz
Vector 5 Occ=2.000000D+00 E=-2.742770D-01
MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.283016 1 N pz 13 0.256949 1 N pz
10 -0.238380 1 N s 8 0.200755 1 N py
5 0.198002 1 N pz 6 -0.198886 1 N s
12 0.182265 1 N py 4 0.140451 1 N py
7 0.122681 1 N px 17 0.114275 1 N pz
Vector 6 Occ=0.000000D+00 E=-1.591687D-02
MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.532025 1 N s 33 -0.601805 2 H s
43 -0.601762 3 H s 53 -0.601753 4 H s
32 -0.328461 2 H s 42 -0.328458 3 H s
52 -0.328458 4 H s 6 0.211627 1 N s
10 0.181947 1 N s 17 0.110117 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.349156D-02
MO Center= 8.2D-01, -9.2D-02, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.822106 2 H s 53 -1.875513 4 H s
43 -0.946578 3 H s 15 -0.567343 1 N px
17 0.229762 1 N pz 32 0.144940 2 H s
7 -0.095856 1 N px 52 -0.096311 4 H s
31 -0.083996 2 H s 3 -0.071527 1 N px
Vector 8 Occ=0.000000D+00 E= 3.349432D-02
MO Center= -5.0D-01, 6.3D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.712088 3 H s 53 -2.175796 4 H s
33 -0.536296 2 H s 16 -0.512808 1 N py
17 0.317027 1 N pz 42 0.139283 3 H s
52 -0.111740 4 H s 15 0.107804 1 N px
8 -0.086657 1 N py 41 -0.080703 3 H s
Vector 9 Occ=0.000000D+00 E= 1.034386D-01
MO Center= -2.5D-02, -4.1D-02, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.067345 1 N s 17 1.477034 1 N pz
32 -1.277767 2 H s 42 -1.277757 3 H s
52 -1.277763 4 H s 16 1.047722 1 N py
15 0.640267 1 N px 33 -0.469519 2 H s
43 -0.469509 3 H s 53 -0.469514 4 H s
Vector 10 Occ=0.000000D+00 E= 1.371605D-01
MO Center= -4.3D-01, 2.4D-02, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.679771 2 H s 15 2.538056 1 N px
52 2.053617 4 H s 33 -1.458973 2 H s
17 -1.210912 1 N pz 53 1.117988 4 H s
42 0.626111 3 H s 43 0.340825 3 H s
16 0.156118 1 N py 11 0.121797 1 N px
Vector 11 Occ=0.000000D+00 E= 1.371609D-01
MO Center= 1.7D-01, -4.5D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.732855 3 H s 16 -2.355326 1 N py
52 -1.908676 4 H s 43 1.487687 3 H s
17 1.332384 1 N pz 53 -1.039115 4 H s
32 -0.824175 2 H s 15 0.780576 1 N px
33 -0.448731 2 H s 12 -0.113065 1 N py
Vector 12 Occ=0.000000D+00 E= 1.399821D-01
MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.612495 1 N s 10 -3.028177 1 N s
33 -1.068170 2 H s 43 -1.068304 3 H s
53 -1.068200 4 H s 29 0.362746 1 N dzz
24 0.360893 1 N dxx 27 0.361609 1 N dyy
6 0.335564 1 N s 17 0.167927 1 N pz
Vector 13 Occ=0.000000D+00 E= 1.905255D-01
MO Center= 6.4D-01, -6.2D-02, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.332580 2 H s 53 -2.166467 4 H s
15 -1.437874 1 N px 32 -1.317522 2 H s
11 1.166494 1 N px 43 -1.166153 3 H s
52 0.856556 4 H s 17 0.567547 1 N pz
31 -0.502935 2 H s 13 -0.460448 1 N pz
Vector 14 Occ=0.000000D+00 E= 1.905291D-01
MO Center= -3.9D-01, 4.7D-01, 3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.174965 3 H s 53 -2.597424 4 H s
16 -1.294960 1 N py 42 -1.255136 3 H s
12 1.050484 1 N py 52 1.026788 4 H s
17 0.810561 1 N pz 13 -0.657524 1 N pz
33 -0.577554 2 H s 41 -0.479130 3 H s
Vector 15 Occ=0.000000D+00 E= 2.131842D-01
MO Center= 1.1D-02, 1.8D-02, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.447545 1 N s 32 -4.271684 2 H s
42 -4.271698 3 H s 52 -4.271728 4 H s
10 2.530247 1 N s 17 1.434588 1 N pz
16 1.017612 1 N py 13 0.771444 1 N pz
33 -0.695340 2 H s 43 -0.695423 3 H s
Vector 16 Occ=0.000000D+00 E= 4.737290D-01
MO Center= 4.3D-03, 9.1D-02, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.115981 3 H s 52 -2.686558 4 H s
16 -1.434398 1 N py 41 -1.181579 3 H s
51 1.018749 4 H s 17 0.928066 1 N pz
32 -0.429405 2 H s 12 0.246897 1 N py
38 0.226416 2 H py 57 -0.224541 4 H px
Vector 17 Occ=0.000000D+00 E= 4.737296D-01
MO Center= 8.5D-02, 5.6D-02, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.350120 2 H s 52 -2.046899 4 H s
15 -1.609282 1 N px 42 -1.303137 3 H s
31 -1.270359 2 H s 51 0.776192 4 H s
17 0.590648 1 N pz 41 0.494155 3 H s
11 0.276992 1 N px 58 -0.212884 4 H py
Vector 18 Occ=0.000000D+00 E= 5.598721D-01
MO Center= 1.6D-01, 4.3D-02, -1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.945866 1 N px 31 -0.938492 2 H s
32 0.931576 2 H s 41 0.589603 3 H s
42 -0.585191 3 H s 49 0.552355 3 H pz
15 -0.494997 1 N px 39 -0.494035 2 H pz
58 0.494384 4 H py 57 -0.378722 4 H px
Vector 19 Occ=0.000000D+00 E= 5.598735D-01
MO Center= -1.2D-01, 2.7D-02, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.882243 4 H s 52 -0.875673 4 H s
12 0.789621 1 N py 41 -0.743262 3 H s
42 0.737767 3 H s 13 -0.620843 1 N pz
38 -0.558883 2 H py 47 -0.543317 3 H px
57 0.453009 4 H px 16 -0.413219 1 N py
Vector 20 Occ=0.000000D+00 E= 5.878081D-01
MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.864014 1 N s 14 4.531795 1 N s
32 -3.385892 2 H s 42 -3.385933 3 H s
52 -3.385959 4 H s 6 -1.922636 1 N s
29 -0.929310 1 N dzz 27 -0.878786 1 N dyy
17 0.866099 1 N pz 24 -0.846726 1 N dxx
Vector 21 Occ=0.000000D+00 E= 6.495926D-01
MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.860302 1 N s 14 -4.661598 1 N s
31 -1.697613 2 H s 41 -1.697620 3 H s
51 -1.697631 4 H s 13 1.346593 1 N pz
32 0.997093 2 H s 42 0.997103 3 H s
52 0.997091 4 H s 17 -0.980683 1 N pz
Vector 22 Occ=0.000000D+00 E= 7.009643D-01
MO Center= -2.2D-02, -7.9D-02, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.545730 1 N px 33 2.069993 2 H s
31 -1.991700 2 H s 15 -1.512367 1 N px
13 -1.465955 1 N pz 53 -1.400334 4 H s
51 1.347391 4 H s 32 -1.132656 2 H s
37 1.095732 2 H px 52 0.766281 4 H s
Vector 23 Occ=0.000000D+00 E= 7.009663D-01
MO Center= -6.1D-02, -5.7D-02, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.215272 1 N py 43 2.003624 3 H s
13 -1.967509 1 N pz 41 -1.927822 3 H s
53 -1.581749 4 H s 51 1.521916 4 H s
16 -1.371427 1 N py 42 -1.096333 3 H s
48 1.000386 3 H py 52 0.865537 4 H s
Vector 24 Occ=0.000000D+00 E= 7.268400D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.332303 1 N s 10 -4.771858 1 N s
6 2.961670 1 N s 32 -1.694661 2 H s
42 -1.694661 3 H s 52 -1.694652 4 H s
24 1.685083 1 N dxx 27 1.636414 1 N dyy
29 1.559721 1 N dzz 13 1.303418 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.045871D-01
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.672537 2 H py 47 -0.673239 3 H px
57 0.673239 4 H px 39 -0.477059 2 H pz
58 -0.473975 4 H py 49 0.432665 3 H pz
48 -0.198554 3 H py 59 0.044391 4 H pz
35 -0.031830 2 H py 44 0.031863 3 H px
Vector 26 Occ=0.000000D+00 E= 9.211530D-01
MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.223041 1 N s 13 2.183063 1 N pz
6 -1.631990 1 N s 12 1.548537 1 N py
31 -1.506582 2 H s 41 -1.506578 3 H s
51 -1.506585 4 H s 11 0.946304 1 N px
29 -0.842529 1 N dzz 27 -0.758261 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.004803D+00
MO Center= 1.1D-01, 6.5D-02, 5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.375104 1 N px 31 -1.465462 2 H s
41 0.920622 3 H s 57 -0.883875 4 H px
47 -0.869081 3 H px 12 -0.790027 1 N py
39 0.746885 2 H pz 38 0.704079 2 H py
51 0.544865 4 H s 48 -0.489670 3 H py
Vector 28 Occ=0.000000D+00 E= 1.004804D+00
MO Center= -3.0D-02, 5.7D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.982801 1 N py 13 -1.558899 1 N pz
51 1.377600 4 H s 41 -1.160651 3 H s
49 0.980645 3 H pz 58 -0.797553 4 H py
38 -0.696134 2 H py 39 0.678299 2 H pz
59 -0.674236 4 H pz 11 0.351608 1 N px
Vector 29 Occ=0.000000D+00 E= 1.282406D+00
MO Center= -8.2D-02, 4.5D-01, -2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.922964 3 H s 48 -1.294263 3 H py
32 -1.076226 2 H s 52 -0.846737 4 H s
37 0.777493 2 H px 8 -0.577321 1 N py
25 -0.532320 1 N dxy 16 -0.524078 1 N py
59 0.514332 4 H pz 27 0.494217 1 N dyy
Vector 30 Occ=0.000000D+00 E= 1.282407D+00
MO Center= 2.1D-01, -2.4D-01, 3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.731580 4 H s 32 1.599091 2 H s
37 -1.155225 2 H px 59 1.053507 4 H pz
7 -0.575719 1 N px 15 -0.522626 1 N px
58 -0.521619 4 H py 24 0.478081 1 N dxx
28 0.448458 1 N dyz 57 -0.429249 4 H px
Vector 31 Occ=0.000000D+00 E= 1.380053D+00
MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.335897 1 N s 14 2.896810 1 N s
13 2.434363 1 N pz 31 -2.272390 2 H s
41 -2.272390 3 H s 51 -2.272389 4 H s
32 -1.819500 2 H s 42 -1.819489 3 H s
52 -1.819493 4 H s 12 1.726806 1 N py
Vector 32 Occ=0.000000D+00 E= 1.535025D+00
MO Center= 2.9D-02, 1.5D-02, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.417817 1 N dxy 38 -0.906437 2 H py
47 -0.769829 3 H px 26 -0.685038 1 N dxz
27 0.660039 1 N dyy 12 0.617806 1 N py
13 -0.585727 1 N pz 29 -0.536927 1 N dzz
59 0.534815 4 H pz 48 -0.456273 3 H py
Vector 33 Occ=0.000000D+00 E= 1.535025D+00
MO Center= -4.1D-02, -3.5D-02, 1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.186922 1 N dxz 28 -1.658275 1 N dyz
57 -0.838757 4 H px 11 0.794596 1 N px
49 0.654395 3 H pz 58 0.630362 4 H py
39 -0.621857 2 H pz 12 -0.456892 1 N py
47 -0.408067 3 H px 25 0.307798 1 N dxy
Vector 34 Occ=0.000000D+00 E= 1.600333D+00
MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.784880 1 N s 31 -3.536891 2 H s
41 -3.536903 3 H s 51 -3.536913 4 H s
37 1.949166 2 H px 48 1.912393 3 H py
28 -1.847862 1 N dyz 59 1.842119 4 H pz
13 1.561598 1 N pz 6 1.295994 1 N s
Vector 35 Occ=0.000000D+00 E= 1.791174D+00
MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.451580 2 H s 11 -4.498252 1 N px
41 -2.879133 3 H s 51 -2.572451 4 H s
37 -2.447510 2 H px 24 -2.094970 1 N dxx
48 1.265965 3 H py 13 1.207517 1 N pz
27 1.208294 1 N dyy 15 1.131948 1 N px
Vector 36 Occ=0.000000D+00 E= 1.791176D+00
MO Center= -1.2D-03, -1.5D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.809770 4 H s 41 4.632671 3 H s
12 -3.861601 1 N py 13 2.802546 1 N pz
48 -1.935083 3 H py 59 1.868647 4 H pz
29 1.703802 1 N dzz 27 -1.635749 1 N dyy
25 1.322561 1 N dxy 28 -1.191689 1 N dyz
Vector 37 Occ=0.000000D+00 E= 2.102379D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.141722 1 N s 24 -3.566555 1 N dxx
27 -3.441082 1 N dyy 29 -3.243358 1 N dzz
6 -2.875475 1 N s 31 2.858161 2 H s
41 2.858158 3 H s 51 2.858160 4 H s
13 -1.345948 1 N pz 37 -1.176042 2 H px
Vector 38 Occ=0.000000D+00 E= 2.615493D+00
MO Center= 4.1D-01, 8.7D-02, -4.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.587791 2 H s 41 -1.512264 3 H s
30 -1.378042 2 H s 32 -1.348468 2 H s
51 -1.075582 4 H s 40 0.805299 3 H s
42 0.788029 3 H s 11 -0.695763 1 N px
37 -0.681602 2 H px 50 0.572760 4 H s
Vector 39 Occ=0.000000D+00 E= 2.615494D+00
MO Center= -2.9D-01, 1.1D-01, 2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.367168 4 H s 41 -2.115036 3 H s
50 -1.260556 4 H s 52 -1.233509 4 H s
40 1.126294 3 H s 42 1.102123 3 H s
12 0.588038 1 N py 59 -0.552512 4 H pz
48 0.519212 3 H py 8 0.473903 1 N py
Vector 40 Occ=0.000000D+00 E= 2.777704D+00
MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.288478 1 N s 31 -3.978050 2 H s
41 -3.978028 3 H s 51 -3.978014 4 H s
14 -3.799918 1 N s 13 1.870822 1 N pz
12 1.327063 1 N py 32 1.132778 2 H s
42 1.132774 3 H s 52 1.132770 4 H s
Vector 41 Occ=0.000000D+00 E= 3.684368D+00
MO Center= -1.2D-01, 2.6D-01, 2.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.923553 3 H s 42 -0.823852 3 H s
45 -0.810774 3 H py 25 0.662537 1 N dxy
27 -0.626611 1 N dyy 12 -0.568710 1 N py
51 -0.530258 4 H s 48 0.475843 3 H py
52 0.473012 4 H s 56 0.452499 4 H pz
Vector 42 Occ=0.000000D+00 E= 3.684370D+00
MO Center= 2.0D-01, -1.3D-01, 1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.839343 2 H s 51 -0.760294 4 H s
34 -0.752871 2 H px 32 -0.748746 2 H s
52 0.678206 4 H s 24 -0.655754 1 N dxx
56 0.623002 4 H pz 11 -0.591805 1 N px
28 -0.494968 1 N dyz 29 0.474942 1 N dzz
Vector 43 Occ=0.000000D+00 E= 3.722513D+00
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.596670 2 H py 44 -0.597309 3 H px
54 0.597303 4 H px 38 -0.465544 2 H py
47 0.466043 3 H px 57 -0.466039 4 H px
36 -0.423248 2 H pz 55 -0.420519 4 H py
46 0.383873 3 H pz 39 0.330233 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.789285D+00
MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.663286 1 N s 31 -2.175018 2 H s
41 -2.174989 3 H s 51 -2.174999 4 H s
13 1.236165 1 N pz 12 0.876864 1 N py
6 0.730395 1 N s 37 0.709639 2 H px
28 -0.648099 1 N dyz 58 -0.623084 4 H py
Vector 45 Occ=0.000000D+00 E= 3.809973D+00
MO Center= -1.2D-01, 1.2D-01, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.604665 3 H px 54 0.582405 4 H px
25 0.568387 1 N dxy 55 0.505480 4 H py
46 -0.452147 3 H pz 12 0.442034 1 N py
35 -0.442375 2 H py 58 -0.348849 4 H py
13 -0.336068 1 N pz 26 -0.327029 1 N dxz
Vector 46 Occ=0.000000D+00 E= 3.809976D+00
MO Center= 2.6D-01, 1.1D-01, 8.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.721754 2 H pz 46 -0.637538 3 H pz
26 -0.548568 1 N dxz 55 -0.534558 4 H py
11 -0.523197 1 N px 35 0.453336 2 H py
28 0.444995 1 N dyz 39 -0.342859 2 H pz
31 0.330312 2 H s 25 -0.309797 1 N dxy
Vector 47 Occ=0.000000D+00 E= 3.858013D+00
MO Center= 2.2D-01, 8.5D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.172455 1 N py 41 -1.079476 3 H s
51 1.035813 4 H s 13 -0.810848 1 N pz
35 0.696724 2 H py 46 -0.635870 3 H pz
55 0.603277 4 H py 59 -0.578850 4 H pz
38 -0.547575 2 H py 49 0.547459 3 H pz
Vector 48 Occ=0.000000D+00 E= 3.858015D+00
MO Center= -6.9D-02, 1.6D-01, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.343914 1 N px 31 -1.221296 2 H s
44 0.731775 3 H px 54 0.723871 4 H px
51 0.648404 4 H s 41 0.572799 3 H s
47 -0.523587 3 H px 7 0.510607 1 N px
57 -0.510933 4 H px 36 -0.485765 2 H pz
Vector 49 Occ=0.000000D+00 E= 4.034757D+00
MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.588849 1 N s 31 -1.672368 2 H s
41 -1.672358 3 H s 51 -1.672353 4 H s
37 1.152043 2 H px 48 1.029851 3 H py
9 1.007017 1 N pz 14 1.007734 1 N s
59 0.879995 4 H pz 13 0.821256 1 N pz
Vector 50 Occ=0.000000D+00 E= 4.501887D+00
MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.482489 2 H s 41 -1.482465 3 H s
51 -1.482474 4 H s 14 -1.430226 1 N s
6 1.392327 1 N s 9 1.276836 1 N pz
24 1.047622 1 N dxx 8 0.905714 1 N py
27 0.904556 1 N dyy 32 0.754328 2 H s
Vector 51 Occ=0.000000D+00 E= 4.907164D+00
MO Center= 2.2D-02, -4.3D-02, -7.6D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.632158 4 H s 41 -2.381932 3 H s
8 1.920029 1 N py 9 -1.446854 1 N pz
25 -1.360292 1 N dxy 12 1.349419 1 N py
29 -1.089538 1 N dzz 59 -1.039125 4 H pz
13 -1.016867 1 N pz 26 1.011387 1 N dxz
Vector 52 Occ=0.000000D+00 E= 4.907168D+00
MO Center= -7.2D-02, -3.8D-02, -3.8D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.894849 2 H s 7 -2.265686 1 N px
41 -1.664129 3 H s 11 -1.592361 1 N px
24 -1.508364 1 N dxx 37 -1.264216 2 H px
51 -1.230774 4 H s 3 1.113022 1 N px
27 0.979458 1 N dyy 28 -0.712343 1 N dyz
Vector 53 Occ=0.000000D+00 E= 5.091543D+00
MO Center= -5.1D-02, -7.4D-02, -1.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.436142 4 H s 41 1.360855 3 H s
19 1.228991 1 N dxy 12 -1.164079 1 N py
29 0.898032 1 N dzz 27 -0.870524 1 N dyy
13 0.853230 1 N pz 20 -0.778372 1 N dxz
8 -0.728277 1 N py 25 -0.660284 1 N dxy
Vector 54 Occ=0.000000D+00 E= 5.091545D+00
MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.614866 2 H s 20 1.372227 1 N dxz
11 -1.360599 1 N px 26 -1.318333 1 N dxz
22 -1.020121 1 N dyz 19 0.890360 1 N dxy
25 -0.891892 1 N dxy 41 -0.872627 3 H s
7 -0.851226 1 N px 51 -0.742253 4 H s
Vector 55 Occ=0.000000D+00 E= 5.217594D+00
MO Center= -9.5D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.454759 1 N s 22 1.363822 1 N dyz
28 -0.906184 1 N dyz 20 0.833454 1 N dxz
19 0.591206 1 N dxy 31 -0.568948 2 H s
41 -0.568960 3 H s 51 -0.568956 4 H s
26 -0.553789 1 N dxz 59 0.486972 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.906124D+00
MO Center= 7.5D-02, 1.4D-01, -8.5D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -0.843504 1 N dyy 7 0.795472 1 N px
18 0.799338 1 N dxx 45 -0.739884 3 H py
34 0.713432 2 H px 19 0.622455 1 N dxy
8 -0.618255 1 N py 42 -0.456685 3 H s
11 -0.444018 1 N px 32 0.425507 2 H s
Vector 57 Occ=0.000000D+00 E= 5.906127D+00
MO Center= -5.3D-02, -9.9D-02, 1.4D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.799469 1 N dzz 56 0.758661 4 H pz
9 0.639998 1 N pz 20 -0.641904 1 N dxz
22 -0.639506 1 N dyz 8 -0.580450 1 N py
19 0.545910 1 N dxy 7 -0.526569 1 N px
18 -0.529123 1 N dxx 52 0.509336 4 H s
Vector 58 Occ=0.000000D+00 E= 1.270156D+01
MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.213098 1 N s 10 4.342122 1 N s
23 -3.225546 1 N dzz 18 -3.205507 1 N dxx
21 -3.213287 1 N dyy 24 -2.363023 1 N dxx
27 -2.350935 1 N dyy 29 -2.331889 1 N dzz
2 -1.861009 1 N s 14 -0.707401 1 N s
Vector 59 Occ=0.000000D+00 E= 5.011350D+01
MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.499458 1 N s 10 4.760919 1 N s
2 -4.391514 1 N s 1 2.626249 1 N s
23 -2.530151 1 N dzz 18 -2.509790 1 N dxx
21 -2.517694 1 N dyy 24 -2.426468 1 N dxx
27 -2.414159 1 N dyy 29 -2.394762 1 N dzz
center of mass
--------------
x = -0.02900048 y = -0.04746099 z = -0.06690477
moments of inertia (a.u.)
------------------
6.431075691928 0.637654204554 0.898927879223
0.637654204554 7.084886940498 1.470994818551
0.898927879223 1.470994818551 8.115196248518
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 0.208274 0.103474 0.103474 0.001327
1 0 1 0 0.340824 0.169345 0.169345 0.002133
1 0 0 1 0.480478 0.238718 0.238718 0.003042
2 2 0 0 -5.006686 -4.668175 -4.668175 4.329664
2 1 1 0 -0.434648 0.116045 0.116045 -0.666738
2 1 0 1 -0.612743 0.163593 0.163593 -0.939928
2 0 2 0 -5.452347 -4.549189 -4.549189 3.646032
2 0 1 1 -1.002693 0.267698 0.267698 -1.538089
2 0 0 2 -6.154643 -4.361686 -4.361686 2.568729
Line search:
step= 1.00 grad=-8.3D-07 hess= 2.4D-07 energy= -56.586865 mode=accept
new step= 1.00 predicted energy= -56.586865
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 N 7.0000 -0.03770760 -0.06170783 -0.08699090
2 H 1.0000 0.97483329 -0.03700349 -0.05216016
3 H 1.0000 -0.35508788 0.89930179 -0.13983426
4 H 1.0000 -0.35509020 -0.42921447 0.80254052
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9399995198
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0013265426 0.0021334954 0.0030421074
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 59
number of shells: 29
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.
--- ---------- --------- --------- ---------
N 0.65 49 9.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 184
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=H3N1 charge=0 mult=1
Time after variat. SCF: 6.6
Time prior to 1st pass: 6.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256926
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5868646253 -6.85D+01 4.55D-06 1.01D-07 7.1
d= 0,ls=0.0,diis 2 -56.5868646120 1.32D-08 2.92D-06 2.33D-07 7.7
Total DFT energy = -56.586864612032
One electron energy = -99.651030889740
Coulomb energy = 39.152643261357
Exchange-Corr. energy = -8.028476503484
Nuclear repulsion energy = 11.939999519835
Numeric. integr. density = 9.999998507620
Total iterative time = 1.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.429896D+01
MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559103 1 N s 2 0.457789 1 N s
10 0.030556 1 N s 6 0.025457 1 N s
Vector 2 Occ=2.000000D+00 E=-8.578097D-01
MO Center= 2.8D-02, 4.6D-02, 6.4D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.492891 1 N s 10 0.243549 1 N s
2 -0.170888 1 N s 1 -0.112446 1 N s
30 0.093494 2 H s 40 0.093494 3 H s
50 0.093494 4 H s 31 0.086178 2 H s
41 0.086178 3 H s 51 0.086178 4 H s
Vector 3 Occ=2.000000D+00 E=-4.676592D-01
MO Center= 1.9D-01, -3.4D-02, 1.5D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.297874 1 N px 31 0.239411 2 H s
3 0.210375 1 N px 11 0.176808 1 N px
30 0.174887 2 H s 51 -0.140749 4 H s
9 -0.104451 1 N pz 50 -0.102815 4 H s
32 0.099708 2 H s 41 -0.098663 3 H s
Vector 4 Occ=2.000000D+00 E=-4.676584D-01
MO Center= -1.5D-01, 9.5D-02, 7.0D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263879 1 N py 41 0.219485 3 H s
51 -0.195187 4 H s 4 0.186366 1 N py
9 -0.174076 1 N pz 40 0.160331 3 H s
12 0.156630 1 N py 50 -0.142582 4 H s
5 -0.122943 1 N pz 13 -0.103326 1 N pz
Vector 5 Occ=2.000000D+00 E=-2.743126D-01
MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.283028 1 N pz 13 0.256946 1 N pz
10 -0.238368 1 N s 8 0.200764 1 N py
5 0.198011 1 N pz 6 -0.198887 1 N s
12 0.182263 1 N py 4 0.140458 1 N py
7 0.122686 1 N px 17 0.114257 1 N pz
Vector 6 Occ=0.000000D+00 E=-1.592133D-02
MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.531899 1 N s 33 -0.601777 2 H s
43 -0.601726 3 H s 53 -0.601729 4 H s
32 -0.328451 2 H s 42 -0.328448 3 H s
52 -0.328449 4 H s 6 0.211638 1 N s
10 0.181987 1 N s 17 0.110101 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.348873D-02
MO Center= 8.2D-01, -9.2D-02, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.821952 2 H s 53 -1.875776 4 H s
43 -0.946161 3 H s 15 -0.567302 1 N px
17 0.229798 1 N pz 32 0.144973 2 H s
52 -0.096351 4 H s 7 -0.095862 1 N px
31 -0.083976 2 H s 3 -0.071531 1 N px
Vector 8 Occ=0.000000D+00 E= 3.349166D-02
MO Center= -4.9D-01, 6.3D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.712145 3 H s 53 -2.175462 4 H s
33 -0.536689 2 H s 16 -0.512784 1 N py
17 0.316980 1 N pz 42 0.139323 3 H s
52 -0.111757 4 H s 15 0.107881 1 N px
8 -0.086666 1 N py 41 -0.080687 3 H s
Vector 9 Occ=0.000000D+00 E= 1.034318D-01
MO Center= -2.5D-02, -4.1D-02, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.067131 1 N s 17 1.477001 1 N pz
32 -1.277684 2 H s 42 -1.277674 3 H s
52 -1.277680 4 H s 16 1.047696 1 N py
15 0.640253 1 N px 33 -0.469513 2 H s
43 -0.469502 3 H s 53 -0.469509 4 H s
Vector 10 Occ=0.000000D+00 E= 1.371558D-01
MO Center= -4.4D-01, 1.3D-02, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.698742 2 H s 15 2.555913 1 N px
52 2.007386 4 H s 33 -1.469114 2 H s
17 -1.178650 1 N pz 53 1.092681 4 H s
42 0.691314 3 H s 43 0.376275 3 H s
11 0.122716 1 N px 16 0.099724 1 N py
Vector 11 Occ=0.000000D+00 E= 1.371562D-01
MO Center= 1.8D-01, -4.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.717118 3 H s 16 -2.358300 1 N py
52 -1.957277 4 H s 43 1.478906 3 H s
17 1.360926 1 N pz 53 -1.065456 4 H s
32 -0.759841 2 H s 15 0.719612 1 N px
33 -0.413674 2 H s 12 -0.113268 1 N py
Vector 12 Occ=0.000000D+00 E= 1.399758D-01
MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.612265 1 N s 10 -3.028118 1 N s
33 -1.068157 2 H s 43 -1.068321 3 H s
53 -1.068176 4 H s 29 0.362734 1 N dzz
24 0.360882 1 N dxx 27 0.361597 1 N dyy
6 0.335531 1 N s 17 0.167868 1 N pz
Vector 13 Occ=0.000000D+00 E= 1.905154D-01
MO Center= 6.4D-01, -6.4D-02, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.331531 2 H s 53 -2.171769 4 H s
15 -1.437519 1 N px 32 -1.316841 2 H s
11 1.166034 1 N px 43 -1.159802 3 H s
52 0.858480 4 H s 17 0.569237 1 N pz
31 -0.502773 2 H s 13 -0.461750 1 N pz
Vector 14 Occ=0.000000D+00 E= 1.905193D-01
MO Center= -3.9D-01, 4.7D-01, 3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.177428 3 H s 53 -2.593154 4 H s
16 -1.295253 1 N py 42 -1.255861 3 H s
12 1.050565 1 N py 52 1.024875 4 H s
17 0.809507 1 N pz 13 -0.656564 1 N pz
33 -0.584281 2 H s 41 -0.479498 3 H s
Vector 15 Occ=0.000000D+00 E= 2.131787D-01
MO Center= 1.1D-02, 1.9D-02, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.447661 1 N s 32 -4.271671 2 H s
42 -4.271682 3 H s 52 -4.271716 4 H s
10 2.530136 1 N s 17 1.434612 1 N pz
16 1.017637 1 N py 13 0.771418 1 N pz
33 -0.695369 2 H s 43 -0.695467 3 H s
Vector 16 Occ=0.000000D+00 E= 4.737182D-01
MO Center= 4.1D-03, 9.0D-02, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.106593 3 H s 52 -2.701248 4 H s
16 -1.433265 1 N py 41 -1.177967 3 H s
51 1.024274 4 H s 17 0.932279 1 N pz
32 -0.405328 2 H s 12 0.246649 1 N py
38 0.226935 2 H py 57 -0.223647 4 H px
Vector 17 Occ=0.000000D+00 E= 4.737188D-01
MO Center= 8.6D-02, 5.6D-02, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.353181 2 H s 52 -2.027578 4 H s
15 -1.610708 1 N px 42 -1.325519 3 H s
31 -1.271463 2 H s 51 0.768831 4 H s
17 0.583958 1 N pz 41 0.502620 3 H s
11 0.277178 1 N px 58 -0.212823 4 H py
Vector 18 Occ=0.000000D+00 E= 5.598609D-01
MO Center= 1.6D-01, 4.2D-02, -1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.946414 1 N px 31 -0.939057 2 H s
32 0.932182 2 H s 41 0.586306 3 H s
42 -0.581947 3 H s 49 0.551641 3 H pz
15 -0.495286 1 N px 58 0.495503 4 H py
39 -0.492712 2 H pz 57 -0.376725 4 H px
Vector 19 Occ=0.000000D+00 E= 5.598623D-01
MO Center= -1.2D-01, 2.8D-02, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.880665 4 H s 52 -0.874149 4 H s
12 0.790948 1 N py 41 -0.745818 3 H s
42 0.740338 3 H s 13 -0.619977 1 N pz
38 -0.557834 2 H py 47 -0.542288 3 H px
57 0.454663 4 H px 16 -0.413915 1 N py
Vector 20 Occ=0.000000D+00 E= 5.877960D-01
MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.864205 1 N s 14 4.531687 1 N s
32 -3.385888 2 H s 42 -3.385928 3 H s
52 -3.385954 4 H s 6 -1.922672 1 N s
29 -0.929319 1 N dzz 27 -0.878793 1 N dyy
17 0.866073 1 N pz 24 -0.846732 1 N dxx
Vector 21 Occ=0.000000D+00 E= 6.495767D-01
MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.859720 1 N s 14 -4.661396 1 N s
31 -1.697614 2 H s 41 -1.697619 3 H s
51 -1.697634 4 H s 13 1.346647 1 N pz
32 0.997112 2 H s 42 0.997123 3 H s
52 0.997110 4 H s 17 -0.980707 1 N pz
Vector 22 Occ=0.000000D+00 E= 7.009470D-01
MO Center= -2.2D-02, -7.9D-02, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.547971 1 N px 33 2.071337 2 H s
31 -1.992948 2 H s 15 -1.513369 1 N px
13 -1.459766 1 N pz 53 -1.395382 4 H s
51 1.342594 4 H s 32 -1.133328 2 H s
37 1.096390 2 H px 52 0.763526 4 H s
Vector 23 Occ=0.000000D+00 E= 7.009491D-01
MO Center= -6.1D-02, -5.7D-02, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.214935 1 N py 43 2.001542 3 H s
13 -1.972092 1 N pz 41 -1.925775 3 H s
53 -1.586162 4 H s 51 1.526123 4 H s
16 -1.371324 1 N py 42 -1.095134 3 H s
48 0.999227 3 H py 52 0.867898 4 H s
Vector 24 Occ=0.000000D+00 E= 7.268245D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.332620 1 N s 10 -4.772153 1 N s
6 2.961657 1 N s 32 -1.694731 2 H s
42 -1.694729 3 H s 52 -1.694724 4 H s
24 1.685059 1 N dxx 27 1.636390 1 N dyy
29 1.559700 1 N dzz 13 1.303354 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.045798D-01
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.672536 2 H py 47 -0.673238 3 H px
57 0.673239 4 H px 39 -0.477058 2 H pz
58 -0.473975 4 H py 49 0.432665 3 H pz
48 -0.198554 3 H py 59 0.044391 4 H pz
35 -0.031829 2 H py 44 0.031863 3 H px
Vector 26 Occ=0.000000D+00 E= 9.211431D-01
MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.223033 1 N s 13 2.183020 1 N pz
6 -1.632021 1 N s 12 1.548508 1 N py
31 -1.506567 2 H s 41 -1.506564 3 H s
51 -1.506570 4 H s 11 0.946286 1 N px
29 -0.842550 1 N dzz 27 -0.758277 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.004795D+00
MO Center= 1.1D-01, 6.5D-02, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.376119 1 N px 31 -1.466085 2 H s
41 0.917250 3 H s 57 -0.884096 4 H px
47 -0.869593 3 H px 12 -0.784273 1 N py
39 0.748853 2 H pz 38 0.702057 2 H py
51 0.548860 4 H s 48 -0.488976 3 H py
Vector 28 Occ=0.000000D+00 E= 1.004796D+00
MO Center= -3.1D-02, 5.8D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.985089 1 N py 13 -1.557535 1 N pz
51 1.376013 4 H s 41 -1.163317 3 H s
49 0.981010 3 H pz 58 -0.798371 4 H py
38 -0.698169 2 H py 39 0.676127 2 H pz
59 -0.673310 4 H pz 11 0.344716 1 N px
Vector 29 Occ=0.000000D+00 E= 1.282390D+00
MO Center= -9.7D-02, 4.4D-01, -2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.925386 3 H s 48 -1.295803 3 H py
32 -1.041771 2 H s 52 -0.883614 4 H s
37 0.752592 2 H px 8 -0.581828 1 N py
25 -0.539062 1 N dxy 59 0.536759 4 H pz
16 -0.528184 1 N py 27 0.492107 1 N dyy
Vector 30 Occ=0.000000D+00 E= 1.282391D+00
MO Center= 2.3D-01, -2.3D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.713086 4 H s 32 1.621780 2 H s
37 -1.171601 2 H px 59 1.042256 4 H pz
7 -0.583865 1 N px 15 -0.530035 1 N px
58 -0.516235 4 H py 24 0.484858 1 N dxx
28 0.448351 1 N dyz 57 -0.424394 4 H px
Vector 31 Occ=0.000000D+00 E= 1.380038D+00
MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.335906 1 N s 14 2.896862 1 N s
13 2.434385 1 N pz 31 -2.272376 2 H s
41 -2.272376 3 H s 51 -2.272376 4 H s
32 -1.819522 2 H s 42 -1.819511 3 H s
52 -1.819514 4 H s 12 1.726822 1 N py
Vector 32 Occ=0.000000D+00 E= 1.535004D+00
MO Center= 2.9D-02, 1.5D-02, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.418807 1 N dxy 38 -0.906216 2 H py
47 -0.771172 3 H px 26 -0.677840 1 N dxz
27 0.660697 1 N dyy 12 0.616315 1 N py
13 -0.585804 1 N pz 29 -0.536643 1 N dzz
59 0.534835 4 H pz 48 -0.455661 3 H py
Vector 33 Occ=0.000000D+00 E= 1.535004D+00
MO Center= -4.1D-02, -3.5D-02, 1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.189158 1 N dxz 28 -1.657249 1 N dyz
57 -0.839535 4 H px 11 0.793491 1 N px
49 0.653733 3 H pz 58 0.629813 4 H py
39 -0.623162 2 H pz 12 -0.458931 1 N py
47 -0.405538 3 H px 25 0.299850 1 N dxy
Vector 34 Occ=0.000000D+00 E= 1.600312D+00
MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.784969 1 N s 31 -3.536905 2 H s
41 -3.536916 3 H s 51 -3.536927 4 H s
37 1.949179 2 H px 48 1.912405 3 H py
28 -1.847852 1 N dyz 59 1.842130 4 H pz
13 1.561620 1 N pz 6 1.295990 1 N s
Vector 35 Occ=0.000000D+00 E= 1.791150D+00
MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.451133 2 H s 11 -4.497909 1 N px
41 -2.890186 3 H s 51 -2.560951 4 H s
37 -2.447316 2 H px 24 -2.094800 1 N dxx
48 1.270585 3 H py 27 1.212198 1 N dyy
13 1.200824 1 N pz 15 1.131864 1 N px
Vector 36 Occ=0.000000D+00 E= 1.791152D+00
MO Center= -1.3D-03, -1.5D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.815893 4 H s 41 4.625774 3 H s
12 -3.859107 1 N py 13 2.805434 1 N pz
48 -1.932056 3 H py 59 1.871064 4 H pz
29 1.705912 1 N dzz 27 -1.632856 1 N dyy
25 1.320644 1 N dxy 28 -1.193045 1 N dyz
Vector 37 Occ=0.000000D+00 E= 2.102350D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.141828 1 N s 24 -3.566573 1 N dxx
27 -3.441100 1 N dyy 29 -3.243376 1 N dzz
6 -2.875503 1 N s 31 2.858140 2 H s
41 2.858137 3 H s 51 2.858141 4 H s
13 -1.345944 1 N pz 37 -1.176040 2 H px
Vector 38 Occ=0.000000D+00 E= 2.615479D+00
MO Center= 4.1D-01, 7.0D-02, 6.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.593734 2 H s 41 -1.454055 3 H s
30 -1.381189 2 H s 32 -1.351547 2 H s
51 -1.139736 4 H s 40 0.774292 3 H s
42 0.757687 3 H s 11 -0.697373 1 N px
37 -0.683177 2 H px 50 0.606915 4 H s
Vector 39 Occ=0.000000D+00 E= 2.615480D+00
MO Center= -2.9D-01, 1.3D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -2.336992 4 H s 41 2.155505 3 H s
50 1.244471 4 H s 52 1.217768 4 H s
40 -1.147831 3 H s 42 -1.123197 3 H s
12 -0.593316 1 N py 59 0.545334 4 H pz
48 -0.529871 3 H py 8 -0.478153 1 N py
Vector 40 Occ=0.000000D+00 E= 2.777690D+00
MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.288445 1 N s 31 -3.978056 2 H s
41 -3.978034 3 H s 51 -3.978019 4 H s
14 -3.799923 1 N s 13 1.870828 1 N pz
12 1.327067 1 N py 32 1.132785 2 H s
42 1.132781 3 H s 52 1.132777 4 H s
Vector 41 Occ=0.000000D+00 E= 3.684339D+00
MO Center= -1.2D-01, 2.6D-01, 2.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.922763 3 H s 42 -0.823197 3 H s
45 -0.810706 3 H py 25 0.664203 1 N dxy
27 -0.624923 1 N dyy 12 -0.569749 1 N py
51 -0.537148 4 H s 52 0.479186 4 H s
48 0.475840 3 H py 56 0.458152 4 H pz
Vector 42 Occ=0.000000D+00 E= 3.684341D+00
MO Center= 2.0D-01, -1.3D-01, 1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.842864 2 H s 34 -0.756053 2 H px
32 -0.751933 2 H s 51 -0.755405 4 H s
52 0.673885 4 H s 24 -0.658508 1 N dxx
56 0.618847 4 H pz 11 -0.594286 1 N px
28 -0.493579 1 N dyz 29 0.472002 1 N dzz
Vector 43 Occ=0.000000D+00 E= 3.722500D+00
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.596670 2 H py 44 -0.597309 3 H px
54 0.597303 4 H px 38 -0.465545 2 H py
47 0.466044 3 H px 57 -0.466040 4 H px
36 -0.423248 2 H pz 55 -0.420519 4 H py
46 0.383873 3 H pz 39 0.330234 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.789268D+00
MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.663360 1 N s 31 -2.175075 2 H s
41 -2.175046 3 H s 51 -2.175053 4 H s
13 1.236180 1 N pz 12 0.876877 1 N py
6 0.730424 1 N s 37 0.709665 2 H px
28 -0.648114 1 N dyz 58 -0.623094 4 H py
Vector 45 Occ=0.000000D+00 E= 3.809958D+00
MO Center= -1.2D-01, 1.2D-01, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.604928 3 H px 54 0.581546 4 H px
25 0.569968 1 N dxy 55 0.508087 4 H py
46 -0.448948 3 H pz 35 -0.444655 2 H py
12 0.441198 1 N py 58 -0.349400 4 H py
13 -0.336600 1 N pz 26 -0.324341 1 N dxz
Vector 46 Occ=0.000000D+00 E= 3.809962D+00
MO Center= 2.6D-01, 1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.722773 2 H pz 46 -0.639779 3 H pz
26 -0.550177 1 N dxz 55 -0.532058 4 H py
11 -0.522843 1 N px 35 0.451118 2 H py
28 0.445493 1 N dyz 39 -0.342478 2 H pz
31 0.330044 2 H s 25 -0.306961 1 N dxy
Vector 47 Occ=0.000000D+00 E= 3.857997D+00
MO Center= 2.2D-01, 8.3D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.174199 1 N py 41 -1.083744 3 H s
51 1.031033 4 H s 13 -0.807769 1 N pz
35 0.698973 2 H py 46 -0.634681 3 H pz
55 0.604713 4 H py 59 -0.575840 4 H pz
38 -0.549850 2 H py 49 0.546722 3 H pz
Vector 48 Occ=0.000000D+00 E= 3.857999D+00
MO Center= -6.8D-02, 1.6D-01, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.343575 1 N px 31 -1.221000 2 H s
44 0.732383 3 H px 54 0.722843 4 H px
51 0.656095 4 H s 41 0.564813 3 H s
47 -0.524759 3 H px 7 0.510464 1 N px
57 -0.509483 4 H px 36 -0.489257 2 H pz
Vector 49 Occ=0.000000D+00 E= 4.034716D+00
MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.588825 1 N s 31 -1.672409 2 H s
41 -1.672399 3 H s 51 -1.672394 4 H s
37 1.152057 2 H px 48 1.029867 3 H py
9 1.007061 1 N pz 14 1.007679 1 N s
59 0.880012 4 H pz 13 0.821246 1 N pz
Vector 50 Occ=0.000000D+00 E= 4.501851D+00
MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.482433 2 H s 41 -1.482410 3 H s
51 -1.482419 4 H s 14 -1.430272 1 N s
6 1.392309 1 N s 9 1.276799 1 N pz
24 1.047605 1 N dxx 8 0.905688 1 N py
27 0.904538 1 N dyy 32 0.754356 2 H s
Vector 51 Occ=0.000000D+00 E= 4.907113D+00
MO Center= 2.2D-02, -4.3D-02, -7.6D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.630456 4 H s 41 -2.384253 3 H s
8 1.920904 1 N py 9 -1.446109 1 N pz
25 -1.360816 1 N dxy 12 1.350044 1 N py
29 -1.088808 1 N dzz 59 -1.038461 4 H pz
13 -1.016351 1 N pz 26 1.011011 1 N dxz
Vector 52 Occ=0.000000D+00 E= 4.907116D+00
MO Center= -7.2D-02, -3.8D-02, -3.8D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.895207 2 H s 7 -2.265953 1 N px
41 -1.660823 3 H s 11 -1.592560 1 N px
24 -1.508553 1 N dxx 37 -1.264371 2 H px
51 -1.234437 4 H s 3 1.113146 1 N px
27 0.978129 1 N dyy 28 -0.713447 1 N dyz
Vector 53 Occ=0.000000D+00 E= 5.091490D+00
MO Center= -5.1D-02, -7.4D-02, -1.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.436711 4 H s 41 1.360210 3 H s
19 1.229657 1 N dxy 12 -1.163840 1 N py
29 0.898314 1 N dzz 27 -0.870362 1 N dyy
13 0.853503 1 N pz 20 -0.777339 1 N dxz
8 -0.728121 1 N py 25 -0.660955 1 N dxy
Vector 54 Occ=0.000000D+00 E= 5.091492D+00
MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.614822 2 H s 20 1.372812 1 N dxz
11 -1.360564 1 N px 26 -1.318624 1 N dxz
22 -1.020411 1 N dyz 19 0.889437 1 N dxy
25 -0.891400 1 N dxy 41 -0.873656 3 H s
7 -0.851197 1 N px 51 -0.741179 4 H s
Vector 55 Occ=0.000000D+00 E= 5.217546D+00
MO Center= -9.5D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.454788 1 N s 22 1.363815 1 N dyz
28 -0.906181 1 N dyz 20 0.833450 1 N dxz
19 0.591203 1 N dxy 31 -0.568943 2 H s
41 -0.568954 3 H s 51 -0.568951 4 H s
26 -0.553786 1 N dxz 59 0.486976 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.906081D+00
MO Center= 7.5D-02, 1.4D-01, -8.5D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -0.843507 1 N dyy 7 0.795463 1 N px
18 0.799319 1 N dxx 45 -0.739901 3 H py
34 0.713425 2 H px 19 0.622467 1 N dxy
8 -0.618276 1 N py 42 -0.456698 3 H s
11 -0.444004 1 N px 32 0.425504 2 H s
Vector 57 Occ=0.000000D+00 E= 5.906085D+00
MO Center= -5.3D-02, -9.9D-02, 1.4D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.799463 1 N dzz 56 0.758667 4 H pz
9 0.640001 1 N pz 20 -0.641899 1 N dxz
22 -0.639505 1 N dyz 8 -0.580437 1 N py
19 0.545891 1 N dxy 7 -0.526595 1 N px
18 -0.529142 1 N dxx 52 0.509342 4 H s
Vector 58 Occ=0.000000D+00 E= 1.270149D+01
MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.213096 1 N s 10 4.342116 1 N s
23 -3.225544 1 N dzz 18 -3.205506 1 N dxx
21 -3.213285 1 N dyy 24 -2.363019 1 N dxx
27 -2.350932 1 N dyy 29 -2.331885 1 N dzz
2 -1.861007 1 N s 14 -0.707398 1 N s
Vector 59 Occ=0.000000D+00 E= 5.011341D+01
MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.499462 1 N s 10 4.760923 1 N s
2 -4.391515 1 N s 1 2.626248 1 N s
23 -2.530152 1 N dzz 18 -2.509792 1 N dxx
21 -2.517696 1 N dyy 24 -2.426470 1 N dxx
27 -2.414161 1 N dyy 29 -2.394764 1 N dzz
center of mass
--------------
x = -0.02900048 y = -0.04746099 z = -0.06690477
moments of inertia (a.u.)
------------------
6.431075691928 0.637654204554 0.898927879223
0.637654204554 7.084886940498 1.470994818551
0.898927879223 1.470994818551 8.115196248518
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 0.208305 0.103489 0.103489 0.001327
1 0 1 0 0.340875 0.169371 0.169371 0.002133
1 0 0 1 0.480550 0.238754 0.238754 0.003042
2 2 0 0 -5.006224 -4.667944 -4.667944 4.329664
2 1 1 0 -0.434651 0.116043 0.116043 -0.666738
2 1 0 1 -0.612747 0.163591 0.163591 -0.939928
2 0 2 0 -5.451887 -4.548960 -4.548960 3.646032
2 0 1 1 -1.002698 0.267696 0.267696 -1.538089
2 0 0 2 -6.154187 -4.361458 -4.361458 2.568729
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 59
number of shells: 29
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.
--- ---------- --------- --------- ---------
N 0.65 49 9.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 184
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=H3N1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.000254 -0.000418 -0.000590
2 H 1.842168 -0.069926 -0.098568 -0.000009 0.000159 0.000224
3 H -0.671019 1.699434 -0.264248 0.000132 0.000059 0.000234
4 H -0.671023 -0.811098 1.516582 0.000131 0.000201 0.000132
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.82 |
----------------------------------------
| WALL | 0.00 | 0.82 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -56.58686461 -5.7D-07 0.00006 0.00004 0.00022 0.00051 9.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.01344 0.00000
2 Stretch 1 3 1.01344 0.00000
3 Stretch 1 4 1.01344 0.00000
4 Bend 2 1 3 106.95194 -0.00003
5 Bend 2 1 4 106.95190 -0.00003
6 Bend 3 1 4 106.95152 -0.00003
7 Torsion 2 1 3 4 -114.30331 0.00005
8 Torsion 2 1 4 3 114.30334 -0.00005
9 Torsion 3 1 2 4 114.30306 -0.00006
10 Torsion 2 4 1 3 -114.30334 0.00005
11 Torsion 3 2 1 4 -114.30306 0.00006
12 Torsion 2 3 1 4 114.30331 -0.00005
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -56.58686461 -5.7D-07 0.00006 0.00004 0.00022 0.00051 9.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.01344 0.00000
2 Stretch 1 3 1.01344 0.00000
3 Stretch 1 4 1.01344 0.00000
4 Bend 2 1 3 106.95194 -0.00003
5 Bend 2 1 4 106.95190 -0.00003
6 Bend 3 1 4 106.95152 -0.00003
7 Torsion 2 1 3 4 -114.30331 0.00005
8 Torsion 2 1 4 3 114.30334 -0.00005
9 Torsion 3 1 2 4 114.30306 -0.00006
10 Torsion 2 4 1 3 -114.30334 0.00005
11 Torsion 3 2 1 4 -114.30306 0.00006
12 Torsion 2 3 1 4 114.30331 -0.00005
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -0.03770760 -0.06170783 -0.08699090
2 H 1.0000 0.97483329 -0.03700349 -0.05216016
3 H 1.0000 -0.35508788 0.89930179 -0.13983426
4 H 1.0000 -0.35509020 -0.42921447 0.80254052
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9399995198
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0013265426 0.0021334954 0.0030421074
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.01344 -0.00014
2 Stretch 1 3 1.01344 -0.00014
3 Stretch 1 4 1.01344 -0.00015
4 Bend 2 1 3 106.95194 0.02715
5 Bend 2 1 4 106.95190 0.02736
6 Bend 3 1 4 106.95152 0.02673
7 Torsion 2 1 3 4 -114.30331 -0.05678
8 Torsion 2 1 4 3 114.30334 0.05663
9 Torsion 3 1 2 4 114.30306 0.05635
10 Torsion 2 4 1 3 -114.30334 -0.05663
11 Torsion 3 2 1 4 -114.30306 -0.05635
12 Torsion 2 3 1 4 114.30331 0.05678
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 N | 1.91513 | 1.01344
3 H | 1 N | 1.91513 | 1.01344
4 H | 1 N | 1.91512 | 1.01344
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 N | 3 H | 106.95
2 H | 1 N | 4 H | 106.95
3 H | 1 N | 4 H | 106.95
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
Task times cpu: 9.3s wall: 9.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 59
number of shells: 29
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.
--- ---------- --------- --------- ---------
N 0.65 49 9.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 184
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=H3N1 charge=0 mult=1
Time after variat. SCF: 9.6
Time prior to 1st pass: 9.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256926
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5868646354 -6.85D+01 3.31D-08 1.12D-11 10.1
d= 0,ls=0.0,diis 2 -56.5868646354 -5.26D-13 3.56D-08 2.23D-12 10.6
Total DFT energy = -56.586864635357
One electron energy = -99.650032084629
Coulomb energy = 39.151510007601
Exchange-Corr. energy = -8.028342078164
Nuclear repulsion energy = 11.939999519835
Numeric. integr. density = 9.999998507594
Total iterative time = 1.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.429896D+01
MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559103 1 N s 2 0.457789 1 N s
10 0.030556 1 N s 6 0.025457 1 N s
Vector 2 Occ=2.000000D+00 E=-8.578093D-01
MO Center= 2.8D-02, 4.6D-02, 6.4D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.492891 1 N s 10 0.243549 1 N s
2 -0.170888 1 N s 1 -0.112446 1 N s
30 0.093494 2 H s 40 0.093494 3 H s
50 0.093494 4 H s 31 0.086178 2 H s
41 0.086178 3 H s 51 0.086178 4 H s
Vector 3 Occ=2.000000D+00 E=-4.676591D-01
MO Center= 1.9D-01, -3.3D-02, 1.5D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.297964 1 N px 31 0.239484 2 H s
3 0.210439 1 N px 11 0.176862 1 N px
30 0.174940 2 H s 51 -0.140154 4 H s
9 -0.103921 1 N pz 50 -0.102381 4 H s
32 0.099739 2 H s 41 -0.099330 3 H s
Vector 4 Occ=2.000000D+00 E=-4.676582D-01
MO Center= -1.5D-01, 9.4D-02, 7.1D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.263772 1 N py 41 0.219184 3 H s
51 -0.195614 4 H s 4 0.186291 1 N py
9 -0.174393 1 N pz 40 0.160111 3 H s
12 0.156567 1 N py 50 -0.142894 4 H s
5 -0.123167 1 N pz 13 -0.103514 1 N pz
Vector 5 Occ=2.000000D+00 E=-2.743127D-01
MO Center= -8.2D-02, -1.3D-01, -1.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.283028 1 N pz 13 0.256946 1 N pz
10 -0.238367 1 N s 8 0.200764 1 N py
5 0.198011 1 N pz 6 -0.198887 1 N s
12 0.182263 1 N py 4 0.140458 1 N py
7 0.122686 1 N px 17 0.114257 1 N pz
Vector 6 Occ=0.000000D+00 E=-1.592126D-02
MO Center= 1.8D-01, 3.0D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.531900 1 N s 33 -0.601778 2 H s
43 -0.601727 3 H s 53 -0.601730 4 H s
32 -0.328451 2 H s 42 -0.328448 3 H s
52 -0.328448 4 H s 6 0.211638 1 N s
10 0.181986 1 N s 17 0.110101 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.348877D-02
MO Center= 8.2D-01, -9.1D-02, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.822096 2 H s 53 -1.875189 4 H s
43 -0.946892 3 H s 15 -0.567331 1 N px
17 0.229712 1 N pz 32 0.144979 2 H s
7 -0.095867 1 N px 52 -0.096320 4 H s
31 -0.083980 2 H s 3 -0.071535 1 N px
Vector 8 Occ=0.000000D+00 E= 3.349171D-02
MO Center= -5.0D-01, 6.3D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.711889 3 H s 53 -2.175968 4 H s
33 -0.535928 2 H s 16 -0.512777 1 N py
17 0.317041 1 N pz 42 0.139308 3 H s
52 -0.111781 4 H s 15 0.107727 1 N px
8 -0.086665 1 N py 41 -0.080680 3 H s
Vector 9 Occ=0.000000D+00 E= 1.034318D-01
MO Center= -2.5D-02, -4.1D-02, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.067117 1 N s 17 1.477000 1 N pz
32 -1.277682 2 H s 42 -1.277672 3 H s
52 -1.277677 4 H s 16 1.047695 1 N py
15 0.640253 1 N px 33 -0.469510 2 H s
43 -0.469499 3 H s 53 -0.469506 4 H s
Vector 10 Occ=0.000000D+00 E= 1.371558D-01
MO Center= -4.3D-01, 1.4D-02, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.697257 2 H s 15 2.554508 1 N px
52 2.011194 4 H s 33 -1.468309 2 H s
17 -1.181298 1 N pz 53 1.094756 4 H s
42 0.686021 3 H s 43 0.373394 3 H s
11 0.122648 1 N px 16 0.104317 1 N py
Vector 11 Occ=0.000000D+00 E= 1.371562D-01
MO Center= 1.8D-01, -4.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.718459 3 H s 16 -2.358102 1 N py
52 -1.953364 4 H s 43 1.479639 3 H s
17 1.358628 1 N pz 53 -1.063328 4 H s
32 -0.765095 2 H s 15 0.724588 1 N px
33 -0.416535 2 H s 12 -0.113258 1 N py
Vector 12 Occ=0.000000D+00 E= 1.399759D-01
MO Center= 1.6D-01, 2.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.612281 1 N s 10 -3.028117 1 N s
33 -1.068158 2 H s 43 -1.068322 3 H s
53 -1.068177 4 H s 29 0.362734 1 N dzz
24 0.360882 1 N dxx 27 0.361597 1 N dyy
6 0.335531 1 N s 17 0.167872 1 N pz
Vector 13 Occ=0.000000D+00 E= 1.905154D-01
MO Center= 6.4D-01, -6.4D-02, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.331674 2 H s 53 -2.171127 4 H s
15 -1.437580 1 N px 32 -1.316900 2 H s
11 1.166084 1 N px 43 -1.160586 3 H s
52 0.858228 4 H s 17 0.569036 1 N pz
31 -0.502795 2 H s 13 -0.461588 1 N pz
Vector 14 Occ=0.000000D+00 E= 1.905193D-01
MO Center= -3.9D-01, 4.7D-01, 3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.177140 3 H s 53 -2.593690 4 H s
16 -1.295232 1 N py 42 -1.255750 3 H s
12 1.050549 1 N py 52 1.025088 4 H s
17 0.809647 1 N pz 13 -0.656678 1 N pz
33 -0.583458 2 H s 41 -0.479455 3 H s
Vector 15 Occ=0.000000D+00 E= 2.131787D-01
MO Center= 1.1D-02, 1.9D-02, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.447660 1 N s 32 -4.271672 2 H s
42 -4.271683 3 H s 52 -4.271717 4 H s
10 2.530139 1 N s 17 1.434613 1 N pz
16 1.017637 1 N py 13 0.771418 1 N pz
33 -0.695369 2 H s 43 -0.695466 3 H s
Vector 16 Occ=0.000000D+00 E= 4.737183D-01
MO Center= 4.1D-03, 9.0D-02, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.107549 3 H s 52 -2.699783 4 H s
16 -1.433381 1 N py 41 -1.178331 3 H s
51 1.023719 4 H s 17 0.931857 1 N pz
32 -0.407749 2 H s 12 0.246670 1 N py
38 0.226882 2 H py 57 -0.223736 4 H px
Vector 17 Occ=0.000000D+00 E= 4.737189D-01
MO Center= 8.6D-02, 5.6D-02, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.352887 2 H s 52 -2.029528 4 H s
15 -1.610567 1 N px 42 -1.323275 3 H s
31 -1.271353 2 H s 51 0.769571 4 H s
17 0.584631 1 N pz 41 0.501770 3 H s
11 0.277154 1 N px 58 -0.212829 4 H py
Vector 18 Occ=0.000000D+00 E= 5.598610D-01
MO Center= 1.6D-01, 4.2D-02, -1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.946325 1 N px 31 -0.938967 2 H s
32 0.932090 2 H s 41 0.586804 3 H s
42 -0.582439 3 H s 49 0.551749 3 H pz
15 -0.495238 1 N px 39 -0.492912 2 H pz
58 0.495333 4 H py 57 -0.377028 4 H px
Vector 19 Occ=0.000000D+00 E= 5.598623D-01
MO Center= -1.2D-01, 2.8D-02, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.880901 4 H s 52 -0.874381 4 H s
12 0.790742 1 N py 41 -0.745427 3 H s
42 0.739948 3 H s 13 -0.620104 1 N pz
38 -0.557993 2 H py 47 -0.542444 3 H px
57 0.454411 4 H px 16 -0.413806 1 N py
Vector 20 Occ=0.000000D+00 E= 5.877961D-01
MO Center= 1.4D-01, 2.4D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.864198 1 N s 14 4.531690 1 N s
32 -3.385888 2 H s 42 -3.385928 3 H s
52 -3.385955 4 H s 6 -1.922672 1 N s
29 -0.929319 1 N dzz 27 -0.878793 1 N dyy
17 0.866075 1 N pz 24 -0.846732 1 N dxx
Vector 21 Occ=0.000000D+00 E= 6.495769D-01
MO Center= 2.2D-01, 3.6D-01, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.859726 1 N s 14 -4.661383 1 N s
31 -1.697613 2 H s 41 -1.697619 3 H s
51 -1.697633 4 H s 13 1.346648 1 N pz
32 0.997105 2 H s 42 0.997116 3 H s
52 0.997103 4 H s 17 -0.980705 1 N pz
Vector 22 Occ=0.000000D+00 E= 7.009470D-01
MO Center= -2.2D-02, -7.9D-02, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.547761 1 N px 33 2.071215 2 H s
31 -1.992830 2 H s 15 -1.513279 1 N px
13 -1.460348 1 N pz 53 -1.395850 4 H s
51 1.343044 4 H s 32 -1.133261 2 H s
37 1.096326 2 H px 52 0.763782 4 H s
Vector 23 Occ=0.000000D+00 E= 7.009491D-01
MO Center= -6.1D-02, -5.7D-02, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.214967 1 N py 43 2.001741 3 H s
13 -1.971661 1 N pz 41 -1.925966 3 H s
53 -1.585751 4 H s 51 1.525727 4 H s
16 -1.371338 1 N py 42 -1.095244 3 H s
48 0.999333 3 H py 52 0.867674 4 H s
Vector 24 Occ=0.000000D+00 E= 7.268243D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.332626 1 N s 10 -4.772152 1 N s
6 2.961656 1 N s 32 -1.694734 2 H s
42 -1.694732 3 H s 52 -1.694726 4 H s
24 1.685059 1 N dxx 27 1.636389 1 N dyy
29 1.559699 1 N dzz 13 1.303354 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.045799D-01
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.672536 2 H py 47 -0.673238 3 H px
57 0.673239 4 H px 39 -0.477058 2 H pz
58 -0.473975 4 H py 49 0.432665 3 H pz
48 -0.198554 3 H py 59 0.044391 4 H pz
35 -0.031829 2 H py 44 0.031863 3 H px
Vector 26 Occ=0.000000D+00 E= 9.211431D-01
MO Center= 2.3D-02, 3.8D-02, 5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.223037 1 N s 13 2.183020 1 N pz
6 -1.632022 1 N s 12 1.548508 1 N py
31 -1.506568 2 H s 41 -1.506564 3 H s
51 -1.506570 4 H s 11 0.946286 1 N px
29 -0.842550 1 N dzz 27 -0.758278 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.004795D+00
MO Center= 1.1D-01, 6.5D-02, 5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.376008 1 N px 31 -1.466016 2 H s
41 0.917622 3 H s 57 -0.884072 4 H px
47 -0.869536 3 H px 12 -0.784908 1 N py
39 0.748637 2 H pz 38 0.702281 2 H py
51 0.548420 4 H s 48 -0.489054 3 H py
Vector 28 Occ=0.000000D+00 E= 1.004796D+00
MO Center= -3.0D-02, 5.8D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.984838 1 N py 13 -1.557686 1 N pz
51 1.376188 4 H s 41 -1.163023 3 H s
49 0.980970 3 H pz 58 -0.798280 4 H py
38 -0.697944 2 H py 39 0.676366 2 H pz
59 -0.673414 4 H pz 11 0.345476 1 N px
Vector 29 Occ=0.000000D+00 E= 1.282391D+00
MO Center= -9.5D-02, 4.4D-01, -2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.925106 3 H s 48 -1.295624 3 H py
32 -1.046594 2 H s 52 -0.878510 4 H s
37 0.756076 2 H px 8 -0.581215 1 N py
25 -0.538139 1 N dxy 59 0.533654 4 H pz
16 -0.527627 1 N py 27 0.492414 1 N dyy
Vector 30 Occ=0.000000D+00 E= 1.282391D+00
MO Center= 2.2D-01, -2.3D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.715709 4 H s 32 1.618672 2 H s
37 -1.169355 2 H px 59 1.043849 4 H pz
7 -0.582746 1 N px 15 -0.529019 1 N px
58 -0.516999 4 H py 24 0.483929 1 N dxx
28 0.448379 1 N dyz 57 -0.425081 4 H px
Vector 31 Occ=0.000000D+00 E= 1.380038D+00
MO Center= 4.6D-02, 7.6D-02, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.335903 1 N s 14 2.896862 1 N s
13 2.434385 1 N pz 31 -2.272375 2 H s
41 -2.272376 3 H s 51 -2.272375 4 H s
32 -1.819522 2 H s 42 -1.819511 3 H s
52 -1.819514 4 H s 12 1.726822 1 N py
Vector 32 Occ=0.000000D+00 E= 1.535004D+00
MO Center= 2.9D-02, 1.5D-02, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.419131 1 N dxy 38 -0.906139 2 H py
47 -0.771611 3 H px 26 -0.675463 1 N dxz
27 0.660912 1 N dyy 12 0.615817 1 N py
13 -0.585824 1 N pz 29 -0.536547 1 N dzz
59 0.534840 4 H pz 48 -0.455458 3 H py
Vector 33 Occ=0.000000D+00 E= 1.535004D+00
MO Center= -4.1D-02, -3.5D-02, 1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.189892 1 N dxz 28 -1.656908 1 N dyz
57 -0.839788 4 H px 11 0.793118 1 N px
49 0.653512 3 H pz 58 0.629629 4 H py
39 -0.623590 2 H pz 12 -0.459600 1 N py
47 -0.404701 3 H px 25 0.297225 1 N dxy
Vector 34 Occ=0.000000D+00 E= 1.600312D+00
MO Center= 7.1D-02, 1.2D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.784968 1 N s 31 -3.536906 2 H s
41 -3.536918 3 H s 51 -3.536928 4 H s
37 1.949179 2 H px 48 1.912406 3 H py
28 -1.847852 1 N dyz 59 1.842130 4 H pz
13 1.561620 1 N pz 6 1.295991 1 N s
Vector 35 Occ=0.000000D+00 E= 1.791150D+00
MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.451256 2 H s 11 -4.498010 1 N px
41 -2.887164 3 H s 51 -2.564095 4 H s
37 -2.447371 2 H px 24 -2.094847 1 N dxx
48 1.269323 3 H py 27 1.211131 1 N dyy
13 1.202656 1 N pz 15 1.131889 1 N px
Vector 36 Occ=0.000000D+00 E= 1.791152D+00
MO Center= -1.3D-03, -1.5D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.814220 4 H s 41 4.627660 3 H s
12 -3.859795 1 N py 13 2.804649 1 N pz
48 -1.932886 3 H py 59 1.870405 4 H pz
29 1.705336 1 N dzz 27 -1.633647 1 N dyy
25 1.321170 1 N dxy 28 -1.192675 1 N dyz
Vector 37 Occ=0.000000D+00 E= 2.102350D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.141832 1 N s 24 -3.566573 1 N dxx
27 -3.441100 1 N dyy 29 -3.243376 1 N dzz
6 -2.875503 1 N s 31 2.858139 2 H s
41 2.858136 3 H s 51 2.858139 4 H s
13 -1.345943 1 N pz 37 -1.176040 2 H px
Vector 38 Occ=0.000000D+00 E= 2.615480D+00
MO Center= 4.1D-01, 7.2D-02, 4.9D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.592908 2 H s 41 -1.463547 3 H s
30 -1.380750 2 H s 32 -1.351116 2 H s
51 -1.129418 4 H s 40 0.779346 3 H s
42 0.762633 3 H s 11 -0.697151 1 N px
37 -0.682960 2 H px 50 0.601421 4 H s
Vector 39 Occ=0.000000D+00 E= 2.615481D+00
MO Center= -2.9D-01, 1.3D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -2.341995 4 H s 41 2.149072 3 H s
50 1.247135 4 H s 52 1.220375 4 H s
40 -1.144405 3 H s 42 -1.119845 3 H s
12 -0.592495 1 N py 59 0.546525 4 H pz
48 -0.528176 3 H py 8 -0.477492 1 N py
Vector 40 Occ=0.000000D+00 E= 2.777690D+00
MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.288445 1 N s 31 -3.978056 2 H s
41 -3.978034 3 H s 51 -3.978019 4 H s
14 -3.799923 1 N s 13 1.870828 1 N pz
12 1.327067 1 N py 32 1.132785 2 H s
42 1.132781 3 H s 52 1.132777 4 H s
Vector 41 Occ=0.000000D+00 E= 3.684340D+00
MO Center= -1.2D-01, 2.6D-01, 2.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.922903 3 H s 42 -0.823322 3 H s
45 -0.810721 3 H py 25 0.663908 1 N dxy
27 -0.625222 1 N dyy 12 -0.569565 1 N py
51 -0.535930 4 H s 48 0.475848 3 H py
52 0.478100 4 H s 56 0.457154 4 H pz
Vector 42 Occ=0.000000D+00 E= 3.684342D+00
MO Center= 2.0D-01, -1.3D-01, 1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.842241 2 H s 34 -0.755495 2 H px
51 -0.756269 4 H s 32 -0.751378 2 H s
52 0.674656 4 H s 24 -0.658022 1 N dxx
56 0.619585 4 H pz 11 -0.593847 1 N px
28 -0.493823 1 N dyz 29 0.472523 1 N dzz
Vector 43 Occ=0.000000D+00 E= 3.722500D+00
MO Center= 8.8D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.596670 2 H py 44 -0.597309 3 H px
54 0.597303 4 H px 38 -0.465545 2 H py
47 0.466044 3 H px 57 -0.466040 4 H px
36 -0.423248 2 H pz 55 -0.420519 4 H py
46 0.383873 3 H pz 39 0.330234 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.789268D+00
MO Center= 7.0D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.663360 1 N s 31 -2.175075 2 H s
41 -2.175046 3 H s 51 -2.175054 4 H s
13 1.236180 1 N pz 12 0.876877 1 N py
6 0.730424 1 N s 37 0.709665 2 H px
28 -0.648114 1 N dyz 58 -0.623094 4 H py
Vector 45 Occ=0.000000D+00 E= 3.809959D+00
MO Center= -1.2D-01, 1.2D-01, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.604888 3 H px 54 0.581683 4 H px
25 0.569725 1 N dxy 55 0.507667 4 H py
46 -0.449453 3 H pz 35 -0.444299 2 H py
12 0.441319 1 N py 58 -0.349309 4 H py
13 -0.336506 1 N pz 26 -0.324776 1 N dxz
Vector 46 Occ=0.000000D+00 E= 3.809962D+00
MO Center= 2.6D-01, 1.1D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.722609 2 H pz 46 -0.639425 3 H pz
26 -0.549921 1 N dxz 55 -0.532459 4 H py
11 -0.522886 1 N px 35 0.451469 2 H py
28 0.445419 1 N dyz 39 -0.342536 2 H pz
31 0.330071 2 H s 25 -0.307411 1 N dxy
Vector 47 Occ=0.000000D+00 E= 3.857998D+00
MO Center= 2.2D-01, 8.3D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.173917 1 N py 41 -1.083038 3 H s
51 1.031852 4 H s 13 -0.808296 1 N pz
35 0.698594 2 H py 46 -0.634889 3 H pz
55 0.604478 4 H py 59 -0.576350 4 H pz
38 -0.549470 2 H py 49 0.546852 3 H pz
Vector 48 Occ=0.000000D+00 E= 3.857999D+00
MO Center= -6.8D-02, 1.6D-01, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.343647 1 N px 31 -1.221065 2 H s
44 0.732283 3 H px 54 0.723020 4 H px
51 0.654806 4 H s 41 0.566166 3 H s
47 -0.524566 3 H px 7 0.510491 1 N px
57 -0.509731 4 H px 36 -0.488675 2 H pz
Vector 49 Occ=0.000000D+00 E= 4.034717D+00
MO Center= 3.0D-02, 4.8D-02, 6.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.588824 1 N s 31 -1.672409 2 H s
41 -1.672399 3 H s 51 -1.672394 4 H s
37 1.152057 2 H px 48 1.029867 3 H py
9 1.007062 1 N pz 14 1.007679 1 N s
59 0.880012 4 H pz 13 0.821246 1 N pz
Vector 50 Occ=0.000000D+00 E= 4.501851D+00
MO Center= 2.2D-02, 3.6D-02, 5.1D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.482433 2 H s 41 -1.482409 3 H s
51 -1.482418 4 H s 14 -1.430272 1 N s
6 1.392309 1 N s 9 1.276798 1 N pz
24 1.047605 1 N dxx 8 0.905687 1 N py
27 0.904538 1 N dyy 32 0.754356 2 H s
Vector 51 Occ=0.000000D+00 E= 4.907113D+00
MO Center= 2.2D-02, -4.3D-02, -7.6D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.630671 4 H s 41 -2.383965 3 H s
8 1.920795 1 N py 9 -1.446202 1 N pz
25 -1.360751 1 N dxy 12 1.349967 1 N py
29 -1.088900 1 N dzz 59 -1.038544 4 H pz
13 -1.016417 1 N pz 26 1.011059 1 N dxz
Vector 52 Occ=0.000000D+00 E= 4.907116D+00
MO Center= -7.2D-02, -3.8D-02, -3.8D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.895164 2 H s 7 -2.265920 1 N px
41 -1.661237 3 H s 11 -1.592537 1 N px
24 -1.508530 1 N dxx 37 -1.264352 2 H px
51 -1.233980 4 H s 3 1.113130 1 N px
27 0.978296 1 N dyy 28 -0.713310 1 N dyz
Vector 53 Occ=0.000000D+00 E= 5.091490D+00
MO Center= -5.1D-02, -7.4D-02, -1.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.436663 4 H s 41 1.360266 3 H s
19 1.229600 1 N dxy 12 -1.163861 1 N py
29 0.898291 1 N dzz 27 -0.870377 1 N dyy
13 0.853480 1 N pz 20 -0.777427 1 N dxz
8 -0.728134 1 N py 25 -0.660898 1 N dxy
Vector 54 Occ=0.000000D+00 E= 5.091492D+00
MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.614826 2 H s 20 1.372762 1 N dxz
11 -1.360568 1 N px 26 -1.318600 1 N dxz
22 -1.020386 1 N dyz 19 0.889516 1 N dxy
25 -0.891443 1 N dxy 41 -0.873569 3 H s
7 -0.851200 1 N px 51 -0.741272 4 H s
Vector 55 Occ=0.000000D+00 E= 5.217546D+00
MO Center= -9.5D-03, -1.6D-02, -2.2D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.454788 1 N s 22 1.363815 1 N dyz
28 -0.906181 1 N dyz 20 0.833450 1 N dxz
19 0.591203 1 N dxy 31 -0.568943 2 H s
41 -0.568954 3 H s 51 -0.568951 4 H s
26 -0.553786 1 N dxz 59 0.486976 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.906081D+00
MO Center= 7.5D-02, 1.4D-01, -8.5D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -0.843503 1 N dyy 7 0.795471 1 N px
18 0.799327 1 N dxx 45 -0.739896 3 H py
34 0.713432 2 H px 19 0.622459 1 N dxy
8 -0.618268 1 N py 42 -0.456694 3 H s
11 -0.444008 1 N px 32 0.425508 2 H s
Vector 57 Occ=0.000000D+00 E= 5.906085D+00
MO Center= -5.3D-02, -9.9D-02, 1.4D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.799464 1 N dzz 56 0.758667 4 H pz
9 0.640002 1 N pz 20 -0.641900 1 N dxz
22 -0.639503 1 N dyz 8 -0.580446 1 N py
19 0.545899 1 N dxy 7 -0.526584 1 N px
18 -0.529131 1 N dxx 52 0.509342 4 H s
Vector 58 Occ=0.000000D+00 E= 1.270149D+01
MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.213096 1 N s 10 4.342116 1 N s
23 -3.225544 1 N dzz 18 -3.205506 1 N dxx
21 -3.213285 1 N dyy 24 -2.363019 1 N dxx
27 -2.350932 1 N dyy 29 -2.331886 1 N dzz
2 -1.861007 1 N s 14 -0.707398 1 N s
Vector 59 Occ=0.000000D+00 E= 5.011341D+01
MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.499462 1 N s 10 4.760923 1 N s
2 -4.391515 1 N s 1 2.626248 1 N s
23 -2.530152 1 N dzz 18 -2.509792 1 N dxx
21 -2.517696 1 N dyy 24 -2.426470 1 N dxx
27 -2.414161 1 N dyy 29 -2.394764 1 N dzz
center of mass
--------------
x = -0.02900048 y = -0.04746099 z = -0.06690477
moments of inertia (a.u.)
------------------
6.431075691928 0.637654204554 0.898927879223
0.637654204554 7.084886940498 1.470994818551
0.898927879223 1.470994818551 8.115196248518
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 0.208306 0.103490 0.103490 0.001327
1 0 1 0 0.340876 0.169371 0.169371 0.002133
1 0 0 1 0.480552 0.238755 0.238755 0.003042
2 2 0 0 -5.006225 -4.667944 -4.667944 4.329664
2 1 1 0 -0.434651 0.116043 0.116043 -0.666738
2 1 0 1 -0.612747 0.163591 0.163591 -0.939928
2 0 2 0 -5.451888 -4.548960 -4.548960 3.646032
2 0 1 1 -1.002699 0.267695 0.267695 -1.538089
2 0 0 2 -6.154188 -4.361459 -4.361459 2.568729
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 10.7 date: Sat Feb 6 19:29:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10.8
Time prior to 1st pass: 10.8
Total DFT energy = -56.586837320329
One electron energy = -99.664353939227
Coulomb energy = 39.159654737014
Exchange-Corr. energy = -8.029282045781
Nuclear repulsion energy = 11.947143927665
Numeric. integr. density = 9.999999217832
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.061257 -0.116611 -0.164389 0.005787 -0.001193 -0.001682
2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 14.7 date: Sat Feb 6 19:29:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14.7
Time prior to 1st pass: 14.7
Total DFT energy = -56.586832771322
One electron energy = -99.635694997697
Coulomb energy = 39.143356277819
Exchange-Corr. energy = -8.027407282279
Nuclear repulsion energy = 11.932913230835
Numeric. integr. density = 9.999999003415
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.081257 -0.116611 -0.164389 -0.006115 0.000363 0.000512
2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 18.6 date: Sat Feb 6 19:29:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18.7
Time prior to 1st pass: 18.7
Total DFT energy = -56.586843064085
One electron energy = -99.672396861191
Coulomb energy = 39.163642494962
Exchange-Corr. energy = -8.029735755161
Nuclear repulsion energy = 11.951647057305
Numeric. integr. density = 9.999999713365
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.106611 -0.164389 -0.001076 0.004809 -0.002388
2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 22.6 date: Sat Feb 6 19:29:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 22.6
Time prior to 1st pass: 22.6
Total DFT energy = -56.586835230141
One electron energy = -99.627576985772
Coulomb energy = 39.139328181608
Exchange-Corr. energy = -8.026947771237
Nuclear repulsion energy = 11.928361345259
Numeric. integr. density = 9.999999758233
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.126611 -0.164389 0.000481 -0.005498 0.001202
2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 26.5 date: Sat Feb 6 19:29:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 26.6
Time prior to 1st pass: 26.6
Total DFT energy = -56.586851028792
One electron energy = -99.680481794323
Coulomb energy = 39.167415635997
Exchange-Corr. energy = -8.030163718130
Nuclear repulsion energy = 11.956378847664
Numeric. integr. density = 9.999998994977
Total iterative time = 2.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.154389 -0.001383 -0.002252 0.003351
2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 31.1 date: Sat Feb 6 19:29:35 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 31.1
Time prior to 1st pass: 31.1
Total DFT energy = -56.586839532021
One electron energy = -99.619364656901
Coulomb energy = 39.135480955688
Exchange-Corr. energy = -8.026508556189
Nuclear repulsion energy = 11.923552725381
Numeric. integr. density = 9.999998726910
Total iterative time = 2.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.174389 0.000808 0.001332 -0.004434
2 H 1.842168 -0.069926 -0.098568 0.000000 0.000000 0.000000
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 35.6 date: Sat Feb 6 19:29:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 35.6
Time prior to 1st pass: 35.6
Total DFT energy = -56.586842531401
One electron energy = -99.612095493184
Coulomb energy = 39.131934989737
Exchange-Corr. energy = -8.025991679534
Nuclear repulsion energy = 11.919309651580
Numeric. integr. density = 9.999999010357
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.004442 -0.000372 -0.000522
2 H 1.852168 -0.069926 -0.098568 0.004442 0.000170 0.000239
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 39.6 date: Sat Feb 6 19:29:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 39.6
Time prior to 1st pass: 39.6
Total DFT energy = -56.586841829743
One electron energy = -99.688252060361
Coulomb energy = 39.171230278344
Exchange-Corr. energy = -8.030715081937
Nuclear repulsion energy = 11.960895034211
Numeric. integr. density = 9.999999270274
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 0.004078 -0.000464 -0.000653
2 H 1.832168 -0.069926 -0.098568 -0.004613 0.000144 0.000203
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 43.5 date: Sat Feb 6 19:29:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 43.6
Time prior to 1st pass: 43.6
Total DFT energy = -56.586860727671
One electron energy = -99.650121003878
Coulomb energy = 39.151828215488
Exchange-Corr. energy = -8.028403647126
Nuclear repulsion energy = 11.939835707845
Numeric. integr. density = 9.999998529395
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.000535 -0.000870 -0.000367
2 H 1.842168 -0.059926 -0.098568 0.000014 0.000622 0.000042
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 46.9 date: Sat Feb 6 19:29:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 47.0
Time prior to 1st pass: 47.0
Total DFT energy = -56.586863927047
One electron energy = -99.649830862566
Coulomb energy = 39.151184279132
Exchange-Corr. energy = -8.028278336021
Nuclear repulsion energy = 11.940060992408
Numeric. integr. density = 9.999998559466
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 0.000004 0.000029 -0.000807
2 H 1.842168 -0.079926 -0.098568 -0.000014 -0.000303 0.000406
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 50.4 date: Sat Feb 6 19:29:55 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 50.4
Time prior to 1st pass: 50.4
Total DFT energy = -56.586860843273
One electron energy = -99.650181028420
Coulomb energy = 39.151960842287
Exchange-Corr. energy = -8.028429652812
Nuclear repulsion energy = 11.939788995672
Numeric. integr. density = 9.999998969129
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.000645 -0.000201 -0.000887
2 H 1.842168 -0.069926 -0.088568 0.000020 -0.000023 0.000560
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 53.8 date: Sat Feb 6 19:29:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 53.8
Time prior to 1st pass: 53.8
Total DFT energy = -56.586865333982
One electron energy = -99.649774790365
Coulomb energy = 39.151056049450
Exchange-Corr. energy = -8.028253339747
Nuclear repulsion energy = 11.940106746680
Numeric. integr. density = 9.999998971542
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 0.000115 -0.000642 -0.000296
2 H 1.842168 -0.069926 -0.108568 -0.000019 0.000341 -0.000110
3 H -0.671019 1.699434 -0.264248 0.000000 0.000000 0.000000
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 57.3 date: Sat Feb 6 19:30:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 57.3
Time prior to 1st pass: 57.3
Total DFT energy = -56.586858674176
One electron energy = -99.659609710201
Coulomb energy = 39.154698205634
Exchange-Corr. energy = -8.028750154313
Nuclear repulsion energy = 11.946802984703
Numeric. integr. density = 9.999999205490
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.001091 0.000558 -0.000509
2 H 1.842168 -0.069926 -0.098568 -0.000148 0.000585 0.000194
3 H -0.661019 1.699434 -0.264248 0.001061 -0.001203 0.000189
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 60.7 date: Sat Feb 6 19:30:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 60.7
Time prior to 1st pass: 60.7
Total DFT energy = -56.586861269908
One electron energy = -99.640350470644
Coulomb energy = 39.148293536351
Exchange-Corr. energy = -8.027930055931
Nuclear repulsion energy = 11.933125720317
Numeric. integr. density = 9.999999061102
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 0.000592 -0.001395 -0.000673
2 H 1.842168 -0.069926 -0.098568 0.000128 -0.000265 0.000256
3 H -0.681019 1.699434 -0.264248 -0.000808 0.001318 0.000280
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 64.1 date: Sat Feb 6 19:30:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 64.2
Time prior to 1st pass: 64.2
Total DFT energy = -56.586844054740
One electron energy = -99.614231342082
Coulomb energy = 39.132997175777
Exchange-Corr. energy = -8.026129575059
Nuclear repulsion energy = 11.920519686624
Numeric. integr. density = 9.999998472819
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 0.000988 -0.004241 -0.000121
2 H 1.842168 -0.069926 -0.098568 -0.000059 0.000152 0.000191
3 H -0.671019 1.709434 -0.264248 -0.001110 0.004044 -0.000149
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 68.1 date: Sat Feb 6 19:30:12 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 68.2
Time prior to 1st pass: 68.2
Total DFT energy = -56.586844786826
One electron energy = -99.686064669637
Coulomb energy = 39.170141178507
Exchange-Corr. energy = -8.030573215291
Nuclear repulsion energy = 11.959651919594
Numeric. integr. density = 9.999998643235
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.001556 0.003531 -0.001067
2 H 1.842168 -0.069926 -0.098568 0.000044 0.000159 0.000255
3 H -0.671019 1.689434 -0.264248 0.001427 -0.004049 0.000628
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 72.1 date: Sat Feb 6 19:30:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 72.1
Time prior to 1st pass: 72.1
Total DFT energy = -56.586860737866
One electron energy = -99.652555212929
Coulomb energy = 39.152591861486
Exchange-Corr. energy = -8.028508408004
Nuclear repulsion energy = 11.941611021581
Numeric. integr. density = 9.999999007082
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.000049 -0.000400 -0.000857
2 H 1.842168 -0.069926 -0.098568 -0.000035 0.000155 0.000199
3 H -0.671019 1.699434 -0.254248 0.000085 -0.000321 0.000574
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 75.5 date: Sat Feb 6 19:30:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 75.6
Time prior to 1st pass: 75.6
Total DFT energy = -56.586865394771
One electron energy = -99.647404974960
Coulomb energy = 39.150428859912
Exchange-Corr. energy = -8.028175071071
Nuclear repulsion energy = 11.938285791348
Numeric. integr. density = 9.999998936766
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.000461 -0.000460 -0.000320
2 H 1.842168 -0.069926 -0.098568 0.000018 0.000162 0.000248
3 H -0.671019 1.699434 -0.274248 0.000175 0.000461 -0.000109
4 H -0.671023 -0.811098 1.516582 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 79.0 date: Sat Feb 6 19:30:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 79.0
Time prior to 1st pass: 79.0
Total DFT energy = -56.586858669076
One electron energy = -99.659609858326
Coulomb energy = 39.154698290838
Exchange-Corr. energy = -8.028750164926
Nuclear repulsion energy = 11.946803063338
Numeric. integr. density = 9.999999205484
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.001091 -0.000666 0.000359
2 H 1.842168 -0.069926 -0.098568 -0.000148 -0.000010 0.000616
3 H -0.671019 1.699434 -0.264248 0.000177 0.000100 0.000098
4 H -0.661023 -0.811098 1.516582 0.001062 0.000576 -0.001074
atom: 4 xyz: 1(-) wall time: 82.4 date: Sat Feb 6 19:30:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 82.5
Time prior to 1st pass: 82.5
Total DFT energy = -56.586861274967
One electron energy = -99.640350382618
Coulomb energy = 39.148293519157
Exchange-Corr. energy = -8.027930053430
Nuclear repulsion energy = 11.933125641923
Numeric. integr. density = 9.999999060785
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 0.000592 -0.000176 -0.001538
2 H 1.842168 -0.069926 -0.098568 0.000128 0.000330 -0.000166
3 H -0.671019 1.699434 -0.264248 0.000087 0.000017 0.000368
4 H -0.681023 -0.811098 1.516582 -0.000807 -0.000171 0.001336
atom: 4 xyz: 2(+) wall time: 85.8 date: Sat Feb 6 19:30:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 85.9
Time prior to 1st pass: 85.9
Total DFT energy = -56.586857509084
One electron energy = -99.661424606295
Coulomb energy = 39.155408175535
Exchange-Corr. energy = -8.028846621035
Nuclear repulsion energy = 11.948005542710
Numeric. integr. density = 9.999998599788
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.000471 -0.001224 0.000507
2 H 1.842168 -0.069926 -0.098568 -0.000024 0.000147 0.000217
3 H -0.671019 1.699434 -0.264248 -0.000010 -0.000105 0.000599
4 H -0.671023 -0.801098 1.516582 0.000505 0.001182 -0.001323
atom: 4 xyz: 2(-) wall time: 89.3 date: Sat Feb 6 19:30:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 89.4
Time prior to 1st pass: 89.4
Total DFT energy = -56.586861508943
One electron energy = -99.638551774852
Coulomb energy = 39.147591094707
Exchange-Corr. energy = -8.027834566020
Nuclear repulsion energy = 11.931933737222
Numeric. integr. density = 9.999998500783
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.000038 0.000400 -0.001680
2 H 1.842168 -0.069926 -0.098568 0.000007 0.000171 0.000231
3 H -0.671019 1.699434 -0.264248 0.000273 0.000221 -0.000128
4 H -0.671023 -0.821098 1.516582 -0.000242 -0.000791 0.001578
atom: 4 xyz: 3(+) wall time: 92.8 date: Sat Feb 6 19:30:37 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 92.8
Time prior to 1st pass: 92.8
Total DFT energy = -56.586846610095
One electron energy = -99.617124698245
Coulomb energy = 39.134445221946
Exchange-Corr. energy = -8.026314900173
Nuclear repulsion energy = 11.922147766378
Numeric. integr. density = 9.999998850682
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 0.000989 0.001101 -0.003880
2 H 1.842168 -0.069926 -0.098568 -0.000064 0.000124 0.000208
3 H -0.671019 1.699434 -0.264248 0.000133 0.000006 0.000185
4 H -0.671023 -0.811098 1.526582 -0.001058 -0.001231 0.003487
atom: 4 xyz: 3(-) wall time: 96.7 date: Sat Feb 6 19:30:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 96.8
Time prior to 1st pass: 96.8
Total DFT energy = -56.586848957601
One electron energy = -99.683107217000
Coulomb energy = 39.168660566847
Exchange-Corr. energy = -8.030383675333
Nuclear repulsion energy = 11.957981367885
Numeric. integr. density = 9.999999110385
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071257 -0.116611 -0.164389 -0.001549 -0.001993 0.002788
2 H 1.842168 -0.069926 -0.098568 0.000050 0.000194 0.000242
3 H -0.671019 1.699434 -0.264248 0.000131 0.000112 0.000282
4 H -0.671023 -0.811098 1.506582 0.001368 0.001687 -0.003312
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.5951 -0.0778 -0.1096 -0.4260 -0.0269 -0.0380 -0.0841 0.1272
2 -0.0778 0.5153 -0.1794 0.0046 -0.0449 0.0220 0.0976 -0.3886
3 -0.1096 -0.1794 0.3892 0.0065 0.0220 -0.0295 0.0082 0.0473
4 -0.4260 0.0046 0.0065 0.4528 0.0014 0.0019 -0.0138 -0.0051
5 -0.0269 -0.0449 0.0220 0.0014 0.0462 -0.0182 0.0425 -0.0003
6 -0.0380 0.0220 -0.0295 0.0019 -0.0182 0.0335 -0.0031 -0.0032
7 -0.0841 0.0976 0.0082 -0.0138 0.0425 -0.0031 0.0934 -0.1264
8 0.1272 -0.3886 0.0473 -0.0051 -0.0003 -0.0032 -0.1264 0.4046
9 0.0206 0.0030 -0.0268 -0.0027 -0.0003 -0.0024 -0.0045 -0.0390
10 -0.0841 -0.0245 0.0949 -0.0138 -0.0170 0.0391 0.0045 0.0041
11 -0.0217 -0.0812 0.1094 -0.0015 -0.0012 -0.0007 -0.0142 -0.0163
12 0.1269 0.1547 -0.3334 -0.0057 -0.0035 -0.0017 0.0001 -0.0053
9 10 11 12
1 0.0206 -0.0841 -0.0217 0.1269
2 0.0030 -0.0245 -0.0812 0.1547
3 -0.0268 0.0949 0.1094 -0.3334
4 -0.0027 -0.0138 -0.0015 -0.0057
5 -0.0003 -0.0170 -0.0012 -0.0035
6 -0.0024 0.0391 -0.0007 -0.0017
7 -0.0045 0.0045 -0.0142 0.0001
8 -0.0390 0.0041 -0.0163 -0.0053
9 0.0342 -0.0135 0.0363 -0.0048
10 -0.0135 0.0934 0.0374 -0.1209
11 0.0363 0.0374 0.0987 -0.1455
12 -0.0048 -0.1209 -0.1455 0.3399
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.4038 [ -1.9395]
d_dipole_x/ = -0.0376 [ -0.1805]
d_dipole_x/ = -0.0539 [ -0.2589]
d_dipole_x/ = 0.0251 [ 0.1206]
d_dipole_x/ = -0.0422 [ -0.2029]
d_dipole_x/ = -0.0593 [ -0.2846]
d_dipole_x/ = 0.1873 [ 0.8995]
d_dipole_x/ = 0.0394 [ 0.1891]
d_dipole_x/ = 0.0576 [ 0.2768]
d_dipole_x/ = 0.1873 [ 0.8995]
d_dipole_x/ = 0.0359 [ 0.1726]
d_dipole_x/ = 0.0557 [ 0.2675]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0378 [ -0.1814]
d_dipole_y/ = -0.4424 [ -2.1249]
d_dipole_y/ = -0.0882 [ -0.4237]
d_dipole_y/ = -0.0278 [ -0.1336]
d_dipole_y/ = 0.1956 [ 0.9393]
d_dipole_y/ = 0.0423 [ 0.2030]
d_dipole_y/ = 0.0374 [ 0.1795]
d_dipole_y/ = 0.0196 [ 0.0943]
d_dipole_y/ = -0.0248 [ -0.1190]
d_dipole_y/ = 0.0349 [ 0.1678]
d_dipole_y/ = 0.2226 [ 1.0692]
d_dipole_y/ = 0.0669 [ 0.3214]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0532 [ -0.2557]
d_dipole_z/ = -0.0867 [ -0.4165]
d_dipole_z/ = -0.4999 [ -2.4013]
d_dipole_z/ = -0.0392 [ -0.1884]
d_dipole_z/ = 0.0420 [ 0.2019]
d_dipole_z/ = 0.2255 [ 1.0830]
d_dipole_z/ = 0.0501 [ 0.2407]
d_dipole_z/ = -0.0053 [ -0.0254]
d_dipole_z/ = 0.2424 [ 1.1645]
d_dipole_z/ = 0.0518 [ 0.2490]
d_dipole_z/ = 0.0587 [ 0.2821]
d_dipole_z/ = 0.0344 [ 0.1652]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116750.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
--------------------------------------------------------------------------
N 1 -7.1257039D-02 -1.1661090D-01 -1.6438896D-01 1.4003070D+01
H 2 1.8421678D+00 -6.9926452D-02 -9.8568416D-02 1.0078250D+00
H 3 -6.7101880D-01 1.6994340D+00 -2.6424844D-01 1.0078250D+00
H 4 -6.7102318D-01 -8.1109774D-01 1.5165817D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.24977D+01
2 -5.55886D+00 3.68009D+01
3 -7.82806D+00 -1.28085D+01 2.77974D+01
4 -1.13396D+02 1.23486D+00 1.74109D+00 4.49249D+02
5 -7.17021D+00 -1.19640D+01 5.85441D+00 1.34140D+00 4.58810D+01
6 -1.01079D+01 5.86584D+00 -7.85595D+00 1.86774D+00 -1.80592D+01 3.32452D+01
7 -2.23958D+01 2.59896D+01 2.19003D+00 -1.36904D+01 4.21852D+01 -3.09395D+00 9.27081D+01
8 3.38559D+01 -1.03434D+02 1.25957D+01 -5.09738D+00 -3.42546D-01 -3.16689D+00 -1.25466D+02 4.01495D+02
9 5.48689D+00 7.98138D-01 -7.14484D+00 -2.63578D+00 -3.12131D-01 -2.42504D+00 -4.50116D+00 -3.86646D+01 3.38931D+01
10 -2.23959D+01 -6.52349D+00 2.52532D+01 -1.36909D+01 -1.68632D+01 3.87920D+01 4.46298D+00 4.11092D+00 -1.33784D+01 9.27089D+01
11 -5.76934D+00 -2.16054D+01 2.91089D+01 -1.50063D+00 -1.21574D+00 -6.81924D-01 -1.40541D+01 -1.61379D+01 3.60602D+01 3.70643D+01
12 3.37786D+01 4.11719D+01 -8.87536D+01 -5.65254D+00 -3.44126D+00 -1.66455D+00 6.52051D-02 -5.24195D+00 -4.79393D+00 -1.19934D+02
11 12
----- ----- ----- ----- -----
11 9.78881D+01
12 -1.44334D+02 3.37288D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -53.48 -30.83 18.62 51.44 87.64 101.55
1 -0.07721 0.09078 0.20959 -0.03672 -0.03994 0.00121
2 -0.08290 0.18942 -0.10154 0.08591 -0.00815 0.00581
3 0.19885 0.11594 0.02516 -0.04130 0.06628 0.00744
4 -0.07858 0.08925 0.20849 -0.02773 -0.01720 -0.02188
5 0.15299 0.16254 0.02565 0.29300 -0.59366 0.15061
6 0.06492 0.19413 -0.03280 -0.45992 -0.17359 0.53808
7 -0.30411 0.12292 0.08226 -0.26691 0.49043 -0.12681
8 -0.16339 0.19718 -0.13791 0.03766 0.18943 -0.01868
9 0.08772 0.06003 0.12505 0.44976 0.47870 0.34943
10 0.12147 0.01183 0.30966 0.41798 -0.02938 -0.39477
11 -0.01373 0.22790 -0.21713 -0.31234 -0.13612 -0.51295
12 0.29814 0.10337 0.01304 -0.04365 0.01740 -0.34755
7 8 9 10 11 12
Frequency 1054.03 1675.21 1676.94 3481.18 3592.36 3595.23
1 0.03558 0.05976 0.01472 -0.01181 -0.02701 -0.06643
2 0.05836 -0.02483 0.04885 -0.01997 -0.05202 0.03679
3 0.08199 -0.00832 -0.04114 -0.02845 0.04840 0.00249
4 0.01159 0.04462 0.01100 0.56420 0.29570 0.72462
5 -0.30561 -0.00946 -0.62180 -0.01184 -0.01191 0.01985
6 -0.43063 -0.31787 0.36158 -0.01702 0.01944 0.01339
7 -0.25246 -0.33553 -0.52200 -0.19950 -0.16793 0.18230
8 -0.11879 -0.11107 -0.13925 0.52982 0.45138 -0.58283
9 -0.44682 0.44207 0.09798 -0.06800 -0.02074 0.04511
10 -0.25254 -0.53899 0.30707 -0.20156 0.24619 0.01504
11 -0.38314 0.46798 0.08780 -0.24132 0.28177 0.05113
12 -0.25860 -0.01001 0.10757 0.48038 -0.67202 -0.09258
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -53.476 || -0.039 0.294 -0.198
2 -30.826 || -0.076 0.024 0.025
3 18.620 || -0.038 -0.032 0.046
4 51.441 || 0.336 -0.349 0.106
5 87.637 || 0.794 -0.690 0.178
6 101.549 || -0.749 -0.555 0.673
7 1054.031 || 0.650 1.080 1.552
8 1675.206 || -0.619 0.249 0.094
9 1676.944 || -0.151 -0.540 0.450
10 3481.181 || -0.083 -0.149 -0.227
11 3592.360 || -0.101 -0.190 0.171
12 3595.229 || 0.265 -0.143 -0.008
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -53.476 || 0.005531 0.128 5.392 1.900
2 -30.826 || 0.000300 0.007 0.293 0.103
3 18.620 || 0.000199 0.005 0.194 0.068
4 51.441 || 0.010664 0.246 10.395 3.663
5 87.637 || 0.049316 1.138 48.075 16.939
6 101.549 || 0.057296 1.322 55.855 19.681
7 1054.031 || 0.173326 3.999 168.967 59.536
8 1675.206 || 0.019665 0.454 19.171 6.755
9 1676.944 || 0.022372 0.516 21.809 7.685
10 3481.181 || 0.003491 0.081 3.403 1.199
11 3592.360 || 0.003266 0.075 3.184 1.122
12 3595.229 || 0.003930 0.091 3.831 1.350
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.9932D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.24685D+01
2 -5.56145D+00 3.67834D+01
3 -7.82875D+00 -1.28135D+01 2.78203D+01
4 -1.13413D+02 1.28095D+00 1.75988D+00 4.49548D+02
5 -7.18893D+00 -1.20128D+01 5.93716D+00 1.27124D+00 4.59736D+01
6 -1.01173D+01 5.95613D+00 -7.83846D+00 1.74938D+00 -1.81929D+01 3.31931D+01
7 -2.24577D+01 2.60865D+01 2.08596D+00 -1.33600D+01 4.23624D+01 -2.99232D+00 9.27384D+01
8 3.38200D+01 -1.03435D+02 1.26216D+01 -4.96005D+00 -1.35736D-02 -3.40882D+00 -1.25531D+02 4.01509D+02
9 5.57482D+00 7.48753D-01 -7.16496D+00 -2.82765D+00 -3.36833D-01 -2.45991D+00 -4.58411D+00 -3.86518D+01 3.38796D+01
10 -2.24314D+01 -6.63713D+00 2.53359D+01 -1.34402D+01 -1.68368D+01 3.89553D+01 4.33280D+00 4.42672D+00 -1.33684D+01 9.27209D+01
11 -5.90065D+00 -2.16628D+01 2.92038D+01 -1.08596D+00 -1.18233D+00 -5.99858D-01 -1.40694D+01 -1.59396D+01 3.61976D+01 3.71501D+01
12 3.37242D+01 4.10577D+01 -8.86971D+01 -5.48172D+00 -3.60112D+00 -1.51522D+00 -1.98991D-01 -4.98665D+00 -4.71226D+00 -1.20027D+02
11 12
----- ----- ----- ----- -----
11 9.78702D+01
12 -1.44455D+02 3.36847D+02
center of mass
--------------
x = -0.02900048 y = -0.04746099 z = -0.06690477
moments of inertia (a.u.)
------------------
6.431075691928 0.637654204554 0.898927879223
0.637654204554 7.084886940498 1.470994818551
0.898927879223 1.470994818551 8.115196248518
Rotational Constants
--------------------
A= 9.964591 cm-1 ( 14.336504 K)
B= 9.964524 cm-1 ( 14.336407 K)
C= 6.304806 cm-1 ( 9.071007 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 21.546 kcal/mol ( 0.034336 au)
Thermal correction to Energy = 23.345 kcal/mol ( 0.037202 au)
Thermal correction to Enthalpy = 23.937 kcal/mol ( 0.038146 au)
Total Entropy = 48.124 cal/mol-K
- Translational = 34.425 cal/mol-K (mol. weight = 17.0265)
- Rotational = 13.613 cal/mol-K (symmetry # = 1)
- Vibrational = 0.086 cal/mol-K
Cv (constant volume heat capacity) = 6.359 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 0.400 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 0.00
1 -0.00369 0.24593 -0.00001 0.02306 -0.00387 -0.00725
2 0.03209 0.00196 -0.00808 0.00348 0.24389 -0.00216
3 -0.02024 -0.01712 0.00845 0.19487 -0.00299 0.14512
4 -0.02293 0.23944 -0.02535 0.02154 -0.00074 -0.00394
5 0.69736 0.09182 0.02504 0.07775 0.09648 0.00172
6 0.06728 0.10784 0.72175 0.18648 0.01046 0.04619
7 -0.62900 0.16498 0.00120 -0.03065 0.13171 -0.03397
8 -0.17829 -0.02352 -0.01287 -0.04080 0.29624 0.01843
9 -0.09060 0.00569 -0.08589 -0.28781 0.13474 0.68015
10 0.15936 0.17097 -0.61005 0.04018 -0.06416 0.09894
11 -0.13654 -0.08380 -0.13860 0.43130 0.15817 -0.47186
12 -0.03173 -0.07930 -0.26313 0.37773 -0.05992 -0.01104
7 8 9 10 11 12
P.Frequency 1054.79 1675.60 1679.47 3481.41 3591.89 3595.91
1 0.03554 0.05888 0.01756 -0.01160 -0.01935 -0.06906
2 0.05810 -0.02728 0.04725 -0.01975 -0.05596 0.03064
3 0.08183 -0.00622 -0.04120 -0.02867 0.04772 0.00790
4 0.01198 0.04427 0.01332 0.56202 0.21408 0.75450
5 -0.30529 0.02048 -0.62229 -0.01178 -0.01354 0.01802
6 -0.43012 -0.33575 0.34577 -0.01756 0.01728 0.01560
7 -0.25290 -0.30942 -0.53754 -0.19871 -0.18814 0.16246
8 -0.11871 -0.10417 -0.14460 0.52843 0.51720 -0.52666
9 -0.44744 0.43753 0.11965 -0.06811 -0.02609 0.04192
10 -0.25290 -0.55294 0.28026 -0.20220 0.24286 0.04262
11 -0.38326 0.46269 0.11043 -0.24219 0.27384 0.08286
12 -0.25941 -0.01529 0.10701 0.48404 -0.65424 -0.16734
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.670 0.364 -0.002
2 -0.000 || -0.230 -0.025 0.120
3 0.000 || -0.882 -0.139 0.441
4 0.000 || -0.065 0.628 -0.409
5 0.000 || 0.107 -0.249 0.137
6 0.000 || 0.129 -0.621 0.378
7 1054.790 || 0.652 1.079 1.552
8 1675.601 || -0.609 0.275 0.071
9 1679.474 || -0.180 -0.527 0.453
10 3481.408 || -0.083 -0.149 -0.226
11 3591.889 || -0.071 -0.206 0.170
12 3595.912 || 0.275 -0.120 -0.028
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.025219 0.582 24.584 8.662
2 -0.000 || 0.002943 0.068 2.869 1.011
3 0.000 || 0.043009 0.992 41.927 14.773
4 0.000 || 0.024537 0.566 23.920 8.428
5 0.000 || 0.003997 0.092 3.897 1.373
6 0.000 || 0.023632 0.545 23.038 8.117
7 1054.790 || 0.173345 3.999 168.985 59.542
8 1675.601 || 0.019588 0.452 19.095 6.728
9 1679.474 || 0.022359 0.516 21.797 7.680
10 3481.408 || 0.003479 0.080 3.392 1.195
11 3591.889 || 0.003305 0.076 3.221 1.135
12 3595.912 || 0.003945 0.091 3.846 1.355
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 90.7s wall: 91.2s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=H3N1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
aqueous SMD model solvent descriptors
dielec: 78.4000
sola: 0.8200
---------------
-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 7.000 1.890
2 1.000 1.200
3 1.000 1.200
4 1.000 1.200
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.07125704 -0.11661090 -0.16438896 1.890
2 1.84216780 -0.06992645 -0.09856842 1.200
3 -0.67101880 1.69943396 -0.26424844 1.200
4 -0.67102318 -0.81109774 1.51658168 1.200
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 101, 0 ) 0
2 ( 42, 0 ) 0
3 ( 45, 0 ) 0
4 ( 43, 0 ) 0
number of -cosmo- surface points = 231
molecular surface = 46.473 angstrom**2
molecular volume = 25.925 angstrom**3
...... end of -cosmo- initialization ......
G(SMD-CDS) energy (kcal/mol) = 2.181
SMD-CDS SASA (angstrom**2) = 62.277
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 4
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 59
number of shells: 29
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.
--- ---------- --------- --------- ---------
N 0.65 49 9.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 184
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=H3N1 charge=0 mult=1
Time after variat. SCF: 100.8
Time prior to 1st pass: 100.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255966
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -56.5868646354 -6.85D+01 8.97D-09 4.20D-13 101.3
d= 0,ls=0.0,diis 2 -56.5868646354 -2.27D-13 6.21D-09 9.69D-13 101.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255006
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -56.5910570339 -4.19D-03 4.17D-03 3.72D-03 102.6
d= 0,ls=0.0,diis 2 -56.5921757618 -1.12D-03 5.91D-04 1.10D-03 103.4
d= 0,ls=0.0,diis 3 -56.5922482540 -7.25D-05 2.75D-04 6.77D-04 104.1
d= 0,ls=0.0,diis 4 -56.5923176964 -6.94D-05 1.02D-04 9.06D-06 104.9
d= 0,ls=0.0,diis 5 -56.5923187674 -1.07D-06 1.36D-05 2.33D-07 105.6
d= 0,ls=0.0,diis 6 -56.5923188048 -3.75D-08 1.72D-06 8.79D-10 106.4
Total DFT energy = -56.592318804847
One electron energy = -99.692033528408
Coulomb energy = 39.177846552011
Exchange-Corr. energy = -8.027408205775
Nuclear repulsion energy = 11.939999519835
COSMO energy = 0.009276857490
Numeric. integr. density = 9.999998525246
Total iterative time = 5.6s
COSMO-SMD solvation results
---------------------------
Reference for the SMD model:
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
internal energy in gas = -56.586864635358
internal energy in solvent = -56.585293177350
delta internal energy = 0.001571458008 ( 0.99 kcal/mol)
total free energy in solvent = -56.595795127112
polarization energy contribution = -0.010501949762 ( -6.59 kcal/mol)
total free energy in solvent including G(SMD-CDS) = -56.592318804847
G(SMD-CDS) energy contribution = 0.003476322264 ( 2.18 kcal/mol)
1 M fixed-concentration free energy of solvation = -0.005454169490 ( -3.42 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.429693D+01
MO Center= -3.8D-02, -6.2D-02, -8.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559108 1 N s 2 0.457771 1 N s
10 0.030698 1 N s 6 0.025538 1 N s
Vector 2 Occ=2.000000D+00 E=-8.548542D-01
MO Center= 2.5D-02, 4.0D-02, 5.7D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.491926 1 N s 10 0.256060 1 N s
2 -0.171556 1 N s 1 -0.112870 1 N s
30 0.092989 2 H s 40 0.092956 3 H s
50 0.092969 4 H s 31 0.083546 2 H s
41 0.083399 3 H s 51 0.083508 4 H s
Vector 3 Occ=2.000000D+00 E=-4.637931D-01
MO Center= 1.4D-01, -9.3D-02, 6.5D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.283663 1 N px 31 0.215643 2 H s
3 0.200518 1 N px 11 0.183046 1 N px
51 -0.174695 4 H s 30 0.164577 2 H s
9 -0.144316 1 N pz 50 -0.133470 4 H s
5 -0.101993 1 N pz 13 -0.093284 1 N pz
Vector 4 Occ=2.000000D+00 E=-4.637407D-01
MO Center= -1.1D-01, 1.4D-01, 8.4D-03, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.266316 1 N py 41 0.225071 3 H s
4 0.188199 1 N py 12 0.172110 1 N py
40 0.172075 3 H s 51 -0.147772 4 H s
9 -0.144756 1 N pz 50 -0.112982 4 H s
5 -0.102309 1 N pz 7 -0.101860 1 N px
Vector 5 Occ=2.000000D+00 E=-2.811938D-01
MO Center= -9.0D-02, -1.5D-01, -2.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.281427 1 N pz 13 0.265815 1 N pz
10 -0.249534 1 N s 8 0.199624 1 N py
5 0.197296 1 N pz 12 0.188053 1 N py
6 -0.176902 1 N s 4 0.139979 1 N py
7 0.121847 1 N px 11 0.114545 1 N px
Vector 6 Occ=0.000000D+00 E=-1.022575D-02
MO Center= 1.1D-01, 1.8D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.347343 1 N s 33 -0.604535 2 H s
43 -0.601999 3 H s 53 -0.604778 4 H s
32 -0.244340 2 H s 52 -0.244782 4 H s
42 -0.242997 3 H s 6 0.232945 1 N s
17 0.172404 1 N pz 16 0.121317 1 N py
Vector 7 Occ=0.000000D+00 E= 3.941244D-02
MO Center= 3.3D-01, -3.3D-01, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.607922 4 H s 33 -2.272155 2 H s
15 0.348059 1 N px 43 -0.334569 3 H s
17 -0.260412 1 N pz 16 0.152157 1 N py
51 -0.079650 4 H s 7 0.074259 1 N px
31 0.069271 2 H s 59 0.062548 4 H pz
Vector 8 Occ=0.000000D+00 E= 3.944053D-02
MO Center= -3.8D-02, 8.1D-01, 7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.817896 3 H s 33 -1.698765 2 H s
53 -1.117465 4 H s 16 -0.354024 1 N py
15 0.259604 1 N px 17 0.137274 1 N pz
41 -0.086132 3 H s 8 -0.075455 1 N py
48 0.072377 3 H py 42 -0.068075 3 H s
Vector 9 Occ=0.000000D+00 E= 9.687775D-02
MO Center= -5.6D-02, -9.7D-02, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.580838 1 N s 17 1.223383 1 N pz
16 0.857141 1 N py 52 -0.682556 4 H s
42 -0.668724 3 H s 32 -0.656589 2 H s
15 0.516094 1 N px 10 0.451281 1 N s
13 -0.444189 1 N pz 12 -0.315752 1 N py
Vector 10 Occ=0.000000D+00 E= 1.332203D-01
MO Center= 1.9D-01, -2.1D-01, -4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.423004 4 H s 16 2.374928 1 N py
42 -2.220383 3 H s 53 1.793451 4 H s
17 -1.773480 1 N pz 43 -1.639345 3 H s
15 0.238925 1 N px 32 -0.235858 2 H s
33 -0.174586 2 H s 50 0.073752 4 H s
Vector 11 Occ=0.000000D+00 E= 1.334598D-01
MO Center= -4.3D-01, -1.8D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.796293 1 N px 32 -2.691738 2 H s
33 -1.980596 2 H s 42 1.525853 3 H s
43 1.132643 3 H s 52 1.136624 4 H s
53 0.841624 4 H s 16 -0.769518 1 N py
17 -0.653670 1 N pz 30 -0.081424 2 H s
Vector 12 Occ=0.000000D+00 E= 1.411880D-01
MO Center= 1.5D-01, 2.3D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.660904 1 N s 10 -2.600882 1 N s
53 -1.220496 4 H s 33 -1.212930 2 H s
43 -1.202103 3 H s 52 -0.803958 4 H s
32 -0.788350 2 H s 42 -0.784509 3 H s
17 0.635832 1 N pz 16 0.433635 1 N py
Vector 13 Occ=0.000000D+00 E= 1.990278D-01
MO Center= 6.3D-01, -1.1D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.079080 2 H s 53 -2.162662 4 H s
32 -1.535099 2 H s 15 -1.167700 1 N px
11 1.153703 1 N px 52 1.101564 4 H s
43 -0.913773 3 H s 13 -0.501448 1 N pz
17 0.499748 1 N pz 31 -0.493660 2 H s
Vector 14 Occ=0.000000D+00 E= 1.991048D-01
MO Center= -3.8D-01, 5.3D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.027395 3 H s 53 -2.301138 4 H s
42 -1.510407 3 H s 52 1.172121 4 H s
16 -1.066628 1 N py 12 1.052759 1 N py
33 -0.719100 2 H s 13 -0.632048 1 N pz
17 0.631046 1 N pz 41 -0.485675 3 H s
Vector 15 Occ=0.000000D+00 E= 2.116530D-01
MO Center= 1.3D-01, 2.1D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.045997 1 N s 32 -4.343192 2 H s
42 -4.346104 3 H s 52 -4.341289 4 H s
10 2.923383 1 N s 17 1.551253 1 N pz
16 1.091247 1 N py 13 0.703787 1 N pz
15 0.662242 1 N px 53 -0.609162 4 H s
Vector 16 Occ=0.000000D+00 E= 4.800108D-01
MO Center= -7.3D-03, 7.1D-02, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -2.987168 4 H s 42 2.864575 3 H s
16 -1.418605 1 N py 51 1.205907 4 H s
41 -1.156251 3 H s 17 1.032303 1 N pz
12 0.343248 1 N py 13 -0.250089 1 N pz
38 0.207201 2 H py 47 0.182813 3 H px
Vector 17 Occ=0.000000D+00 E= 4.800777D-01
MO Center= 8.7D-02, 5.8D-02, 7.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.380649 2 H s 42 -1.791564 3 H s
15 -1.653915 1 N px 52 -1.583770 4 H s
31 -1.363729 2 H s 41 0.723517 3 H s
51 0.639802 4 H s 17 0.440111 1 N pz
11 0.399787 1 N px 16 0.388761 1 N py
Vector 18 Occ=0.000000D+00 E= 5.629894D-01
MO Center= -1.1D-01, 5.3D-02, 6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.012748 1 N py 41 -0.901055 3 H s
51 0.883075 4 H s 13 -0.710428 1 N pz
42 0.673285 3 H s 52 -0.656346 4 H s
38 -0.531841 2 H py 57 0.529981 4 H px
47 -0.519354 3 H px 16 -0.480376 1 N py
Vector 19 Occ=0.000000D+00 E= 5.630993D-01
MO Center= 1.4D-01, -5.0D-03, 2.5D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.161242 1 N px 31 -1.025995 2 H s
32 0.769477 2 H s 15 -0.550416 1 N px
58 0.547910 4 H py 51 0.529412 4 H s
49 0.524834 3 H pz 41 0.499451 3 H s
39 -0.423932 2 H pz 52 -0.391289 4 H s
Vector 20 Occ=0.000000D+00 E= 5.973089D-01
MO Center= 1.4D-01, 2.3D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.851949 1 N s 14 4.413189 1 N s
32 -3.342110 2 H s 42 -3.345489 3 H s
52 -3.344359 4 H s 6 -1.985321 1 N s
29 -0.964404 1 N dzz 27 -0.915818 1 N dyy
24 -0.884742 1 N dxx 17 0.877245 1 N pz
Vector 21 Occ=0.000000D+00 E= 6.559318D-01
MO Center= 2.1D-01, 3.5D-01, 4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.811348 1 N s 14 -4.259270 1 N s
31 -1.721306 2 H s 41 -1.717253 3 H s
51 -1.719194 4 H s 13 1.427858 1 N pz
12 1.010490 1 N py 17 -0.949167 1 N pz
32 0.848283 2 H s 42 0.849425 3 H s
Vector 22 Occ=0.000000D+00 E= 6.988571D-01
MO Center= -6.1D-02, -4.9D-02, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.985171 1 N py 13 -2.367395 1 N pz
53 -1.967677 4 H s 51 1.871601 4 H s
43 1.661715 3 H s 41 -1.566557 3 H s
16 -1.246647 1 N py 52 1.171815 4 H s
17 0.977444 1 N pz 42 -0.958297 3 H s
Vector 23 Occ=0.000000D+00 E= 6.989786D-01
MO Center= 2.7D-03, -5.5D-02, -9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.581836 1 N px 33 2.098923 2 H s
31 -1.980637 2 H s 15 -1.493119 1 N px
43 -1.316526 3 H s 41 1.255941 3 H s
12 -1.208698 1 N py 32 -1.214209 2 H s
37 1.100555 2 H px 42 0.788318 3 H s
Vector 24 Occ=0.000000D+00 E= 7.093573D-01
MO Center= -2.8D-01, -4.4D-01, -6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.707567 1 N s 10 -4.568820 1 N s
6 2.837856 1 N s 32 -1.856239 2 H s
42 -1.848194 3 H s 52 -1.835007 4 H s
24 1.634053 1 N dxx 27 1.579105 1 N dyy
29 1.494409 1 N dzz 13 1.338093 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.178627D-01
MO Center= 8.9D-02, 1.4D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.675467 2 H py 57 0.675841 4 H px
47 -0.669918 3 H px 39 -0.474100 2 H pz
58 -0.469199 4 H py 49 0.435173 3 H pz
48 -0.197163 3 H py 59 0.048246 4 H pz
10 -0.043603 1 N s 35 -0.031525 2 H py
Vector 26 Occ=0.000000D+00 E= 9.209818D-01
MO Center= 3.9D-02, 6.2D-02, 8.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.589925 1 N s 13 2.137645 1 N pz
6 -1.773983 1 N s 51 -1.523441 4 H s
12 1.514058 1 N py 31 -1.519519 2 H s
41 -1.521514 3 H s 11 0.923093 1 N px
29 -0.922056 1 N dzz 27 -0.834716 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.008722D+00
MO Center= -3.4D-02, 6.9D-02, 1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.915871 1 N py 13 -1.503984 1 N pz
51 1.350402 4 H s 41 -1.138244 3 H s
49 0.981953 3 H pz 58 -0.804538 4 H py
38 -0.684982 2 H py 39 0.673777 2 H pz
59 -0.670428 4 H pz 11 0.347471 1 N px
Vector 28 Occ=0.000000D+00 E= 1.008836D+00
MO Center= 1.2D-01, 7.9D-02, 6.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.295847 1 N px 31 -1.439238 2 H s
41 0.903886 3 H s 57 -0.878482 4 H px
47 -0.867315 3 H px 12 -0.766553 1 N py
39 0.750130 2 H pz 38 0.708279 2 H py
51 0.528391 4 H s 48 -0.483380 3 H py
Vector 29 Occ=0.000000D+00 E= 1.293313D+00
MO Center= -2.5D-01, -1.8D-02, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.865379 4 H s 42 -1.300759 3 H s
59 -1.117570 4 H pz 48 0.859848 3 H py
25 0.615621 1 N dxy 32 -0.562109 2 H s
58 0.553759 4 H py 8 0.515708 1 N py
16 0.483939 1 N py 57 0.469963 4 H px
Vector 30 Occ=0.000000D+00 E= 1.293388D+00
MO Center= 3.8D-01, 2.3D-01, -7.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.826831 2 H s 42 -1.402487 3 H s
37 -1.304585 2 H px 48 0.935151 3 H py
7 -0.643186 1 N px 15 -0.603339 1 N px
24 0.576960 1 N dxx 27 -0.463775 1 N dyy
52 -0.427384 4 H s 47 -0.337543 3 H px
Vector 31 Occ=0.000000D+00 E= 1.386586D+00
MO Center= 4.4D-02, 7.1D-02, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.051798 1 N s 14 2.954342 1 N s
13 2.407280 1 N pz 31 -2.199374 2 H s
41 -2.200404 3 H s 51 -2.201316 4 H s
32 -1.807522 2 H s 42 -1.805886 3 H s
52 -1.805058 4 H s 12 1.707208 1 N py
Vector 32 Occ=0.000000D+00 E= 1.538344D+00
MO Center= 3.3D-02, -4.7D-02, -3.7D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.996753 1 N dxz 25 -1.504125 1 N dxy
28 -0.939215 1 N dyz 12 -0.839268 1 N py
57 -0.763187 4 H px 39 -0.722238 2 H pz
38 0.709498 2 H py 29 0.469633 1 N dzz
13 0.449236 1 N pz 48 0.428617 3 H py
Vector 33 Occ=0.000000D+00 E= 1.538452D+00
MO Center= -4.5D-02, 2.8D-02, -2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.897158 1 N dxy 28 -1.391948 1 N dyz
26 1.128713 1 N dxz 11 0.890755 1 N px
47 -0.834205 3 H px 49 0.617457 3 H pz
27 0.592711 1 N dyy 58 0.583854 4 H py
38 -0.580241 2 H py 13 -0.462148 1 N pz
Vector 34 Occ=0.000000D+00 E= 1.606627D+00
MO Center= 7.4D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.851841 1 N s 31 -3.595574 2 H s
41 -3.596402 3 H s 51 -3.597110 4 H s
37 1.991733 2 H px 48 1.949660 3 H py
59 1.871684 4 H pz 28 -1.827101 1 N dyz
13 1.611952 1 N pz 6 1.354177 1 N s
Vector 35 Occ=0.000000D+00 E= 1.787326D+00
MO Center= -6.7D-03, -1.3D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.100947 4 H s 41 -4.188463 3 H s
12 3.655448 1 N py 13 -2.917253 1 N pz
59 -2.005684 4 H pz 29 -1.796236 1 N dzz
48 1.763186 3 H py 27 1.443934 1 N dyy
28 1.253728 1 N dyz 25 -1.230897 1 N dxy
Vector 36 Occ=0.000000D+00 E= 1.787491D+00
MO Center= -1.6D-01, -1.4D-01, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.363978 2 H s 11 -4.403033 1 N px
41 -3.471536 3 H s 37 -2.432895 2 H px
24 -2.065123 1 N dxx 51 -1.890993 4 H s
12 1.548392 1 N py 48 1.524051 3 H py
27 1.420504 1 N dyy 7 -1.122652 1 N px
Vector 37 Occ=0.000000D+00 E= 2.095755D+00
MO Center= -1.1D-01, -1.9D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.264332 1 N s 24 -3.562953 1 N dxx
27 -3.437444 1 N dyy 29 -3.239331 1 N dzz
6 -2.865094 1 N s 31 2.812933 2 H s
41 2.812186 3 H s 51 2.811008 4 H s
13 -1.310352 1 N pz 37 -1.153441 2 H px
Vector 38 Occ=0.000000D+00 E= 2.620323D+00
MO Center= 3.6D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.480653 2 H s 51 -1.887340 4 H s
30 -1.326030 2 H s 32 -1.301584 2 H s
50 1.009476 4 H s 52 0.990730 4 H s
11 -0.655604 1 N px 37 -0.651938 2 H px
41 -0.590040 3 H s 7 -0.537592 1 N px
Vector 39 Occ=0.000000D+00 E= 2.620422D+00
MO Center= -2.4D-01, 3.3D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.520853 3 H s 51 -1.773628 4 H s
40 -1.348146 3 H s 42 -1.323174 3 H s
50 0.948168 4 H s 52 0.930602 4 H s
31 -0.750104 2 H s 48 -0.627159 3 H py
12 -0.606999 1 N py 8 -0.498198 1 N py
Vector 40 Occ=0.000000D+00 E= 2.782978D+00
MO Center= 1.3D-01, 2.1D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.263128 1 N s 31 -3.981914 2 H s
41 -3.983720 3 H s 51 -3.982930 4 H s
14 -3.785133 1 N s 13 1.876706 1 N pz
12 1.331338 1 N py 32 1.130954 2 H s
42 1.131842 3 H s 52 1.131401 4 H s
Vector 41 Occ=0.000000D+00 E= 3.690848D+00
MO Center= 2.5D-01, -8.3D-02, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.895188 2 H s 34 -0.801477 2 H px
32 -0.797054 2 H s 24 -0.698849 1 N dxx
51 -0.652803 4 H s 11 -0.628199 1 N px
52 0.582451 4 H s 56 0.532036 4 H pz
37 0.489566 2 H px 28 -0.462232 1 N dyz
Vector 42 Occ=0.000000D+00 E= 3.690884D+00
MO Center= -1.7D-01, 2.1D-01, 7.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.893774 3 H s 42 -0.796399 3 H s
45 -0.795948 3 H py 25 0.686553 1 N dxy
51 -0.656073 4 H s 27 -0.582807 1 N dyy
52 0.584244 4 H s 12 -0.577830 1 N py
56 0.555256 4 H pz 48 0.468462 3 H py
Vector 43 Occ=0.000000D+00 E= 3.731699D+00
MO Center= 8.9D-02, 1.4D-01, 2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.597020 2 H py 44 -0.596553 3 H px
54 0.597188 4 H px 38 -0.466158 2 H py
47 0.466046 3 H px 57 -0.466530 4 H px
36 -0.423525 2 H pz 55 -0.420827 4 H py
46 0.383766 3 H pz 39 0.330783 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.794136D+00
MO Center= 7.2D-02, 1.1D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.670129 1 N s 31 -2.178136 2 H s
41 -2.181560 3 H s 51 -2.181094 4 H s
13 1.236121 1 N pz 12 0.877433 1 N py
6 0.733898 1 N s 37 0.713634 2 H px
28 -0.647466 1 N dyz 58 -0.624701 4 H py
Vector 45 Occ=0.000000D+00 E= 3.816211D+00
MO Center= -1.0D-01, 7.2D-02, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.605993 1 N dxy 44 -0.606184 3 H px
55 0.576363 4 H py 54 0.552755 4 H px
35 -0.504064 2 H py 12 0.411713 1 N py
58 -0.363059 4 H py 46 -0.353873 3 H pz
13 -0.348369 1 N pz 51 0.315345 4 H s
Vector 46 Occ=0.000000D+00 E= 3.816214D+00
MO Center= 2.4D-01, 1.6D-01, 5.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.742632 2 H pz 46 -0.696058 3 H pz
26 -0.588501 1 N dxz 11 -0.510188 1 N px
55 -0.456908 4 H py 28 0.454020 1 N dyz
35 0.382508 2 H py 39 -0.327838 2 H pz
31 0.323462 2 H s 54 0.252574 4 H px
Vector 47 Occ=0.000000D+00 E= 3.864964D+00
MO Center= 2.1D-01, 7.1D-02, 1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.179080 1 N py 41 -1.107269 3 H s
51 0.984447 4 H s 13 -0.777701 1 N pz
35 0.712470 2 H py 46 -0.626057 3 H pz
55 0.614808 4 H py 38 -0.565340 2 H py
59 -0.552386 4 H pz 49 0.540854 3 H pz
Vector 48 Occ=0.000000D+00 E= 3.865049D+00
MO Center= -6.4D-02, 1.8D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.330837 1 N px 31 -1.209979 2 H s
44 0.734862 3 H px 54 0.711679 4 H px
51 0.706600 4 H s 47 -0.532778 3 H px
36 -0.515747 2 H pz 7 0.512359 1 N px
39 0.497395 2 H pz 41 0.495687 3 H s
Vector 49 Occ=0.000000D+00 E= 4.040242D+00
MO Center= 2.9D-02, 4.8D-02, 6.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.552110 1 N s 31 -1.678430 2 H s
41 -1.678855 3 H s 51 -1.679194 4 H s
37 1.155020 2 H px 48 1.033509 3 H py
9 1.016984 1 N pz 14 1.001581 1 N s
59 0.884099 4 H pz 13 0.819456 1 N pz
Vector 50 Occ=0.000000D+00 E= 4.504976D+00
MO Center= 2.3D-02, 3.8D-02, 5.4D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.467642 2 H s 41 -1.467514 3 H s
51 -1.467757 4 H s 14 -1.434987 1 N s
6 1.392489 1 N s 9 1.266681 1 N pz
24 1.047707 1 N dxx 27 0.904593 1 N dyy
8 0.898402 1 N py 32 0.760681 2 H s
Vector 51 Occ=0.000000D+00 E= 4.908717D+00
MO Center= 2.4D-02, -4.7D-02, -7.3D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -2.567356 4 H s 41 2.469525 3 H s
8 -1.952249 1 N py 9 1.417980 1 N pz
12 -1.373499 1 N py 25 1.372737 1 N dxy
29 1.062538 1 N dzz 48 -1.050677 3 H py
27 -1.011657 1 N dyy 59 1.014346 4 H pz
Vector 52 Occ=0.000000D+00 E= 4.908740D+00
MO Center= -7.3D-02, -3.3D-02, -4.1D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.907973 2 H s 7 -2.274666 1 N px
11 -1.600384 1 N px 41 -1.538785 3 H s
24 -1.513281 1 N dxx 51 -1.369258 4 H s
37 -1.271587 2 H px 3 1.117384 1 N px
27 0.927150 1 N dyy 28 -0.748797 1 N dyz
Vector 53 Occ=0.000000D+00 E= 5.091241D+00
MO Center= -5.0D-02, -7.3D-02, -1.0D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.414240 3 H s 51 -1.358825 4 H s
12 -1.180654 1 N py 19 1.155176 1 N dxy
20 -0.888555 1 N dxz 27 -0.880282 1 N dyy
29 0.860144 1 N dzz 13 0.817217 1 N pz
8 -0.733859 1 N py 28 -0.634406 1 N dyz
Vector 54 Occ=0.000000D+00 E= 5.091274D+00
MO Center= -4.0D-02, -7.5D-02, -1.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.601259 2 H s 11 -1.353835 1 N px
20 1.305494 1 N dxz 26 -1.280764 1 N dxz
19 0.987573 1 N dxy 22 -0.986951 1 N dyz
25 -0.940918 1 N dxy 51 -0.848079 4 H s
7 -0.841521 1 N px 41 -0.752998 3 H s
Vector 55 Occ=0.000000D+00 E= 5.218973D+00
MO Center= -8.9D-03, -1.5D-02, -2.1D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.459363 1 N s 22 1.361729 1 N dyz
28 -0.904518 1 N dyz 20 0.832101 1 N dxz
19 0.590378 1 N dxy 31 -0.569185 2 H s
41 -0.568951 3 H s 51 -0.569249 4 H s
26 -0.552720 1 N dxz 59 0.489218 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.910097D+00
MO Center= 1.4D-01, -9.9D-02, 5.7D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.896521 1 N px 18 0.897165 1 N dxx
34 0.803904 2 H px 23 -0.618959 1 N dzz
56 -0.590003 4 H pz 22 0.569109 1 N dyz
11 -0.493854 1 N px 20 0.484065 1 N dxz
32 0.479317 2 H s 9 -0.463276 1 N pz
Vector 57 Occ=0.000000D+00 E= 5.910124D+00
MO Center= -1.1D-01, 1.4D-01, -3.4D-03, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.843875 1 N py 21 0.839444 1 N dyy
19 -0.823973 1 N dxy 45 0.802971 3 H py
23 -0.505621 1 N dzz 42 0.504303 3 H s
56 -0.481627 4 H pz 12 -0.464771 1 N py
9 -0.453974 1 N pz 20 0.424201 1 N dxz
Vector 58 Occ=0.000000D+00 E= 1.270131D+01
MO Center= -4.2D-02, -6.8D-02, -9.6D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.213473 1 N s 10 4.344804 1 N s
23 -3.225631 1 N dzz 18 -3.205626 1 N dxx
21 -3.213393 1 N dyy 24 -2.362969 1 N dxx
27 -2.350903 1 N dyy 29 -2.331888 1 N dzz
2 -1.861188 1 N s 14 -0.708047 1 N s
Vector 59 Occ=0.000000D+00 E= 5.011379D+01
MO Center= -4.4D-02, -7.1D-02, -1.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.499318 1 N s 10 4.761323 1 N s
2 -4.391430 1 N s 1 2.626256 1 N s
23 -2.530017 1 N dzz 18 -2.509653 1 N dxx
21 -2.517559 1 N dyy 24 -2.426207 1 N dxx
27 -2.413904 1 N dyy 29 -2.394517 1 N dzz
center of mass
--------------
x = -0.02900048 y = -0.04746099 z = -0.06690477
moments of inertia (a.u.)
------------------
6.431075691928 0.637654204554 0.898927879223
0.637654204554 7.084886940498 1.470994818551
0.898927879223 1.470994818551 8.115196248518
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 0.270988 0.134831 0.134831 0.001327
1 0 1 0 0.445330 0.221598 0.221598 0.002133
1 0 0 1 0.627689 0.312323 0.312323 0.003042
2 2 0 0 -4.961074 -4.645369 -4.645369 4.329664
2 1 1 0 -0.467733 0.099502 0.099502 -0.666738
2 1 0 1 -0.659268 0.140330 0.140330 -0.939928
2 0 2 0 -5.439142 -4.542587 -4.542587 3.646032
2 0 1 1 -1.078773 0.229658 0.229658 -1.538089
2 0 0 2 -6.196193 -4.382461 -4.382461 2.568729
Task times cpu: 5.7s wall: 5.7s
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-116750.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 5 is plotted
max element 0.53318394449766593
Task times cpu: 1.1s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-116750.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 0.11475204109791394
Task times cpu: 1.1s wall: 1.1s
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: 3140 3140 1.32e+06 1.25e+04 7.16e+04 0 0 2.78e+04
number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.90e+09 5.20e+07 1.62e+08 0.00e+00 0.00e+00 2.22e+05
bytes remote: 4.15e+06 2.08e+06 3.68e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1002528 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 55
current total bytes 0 0
maximum total bytes 80120 32897144
maximum total K-bytes 81 32898
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,
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. 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: 108.0s wall: 108.7s
# MYMACHINENAME: Eric Bylaska - we19993.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.