Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=41999
bylaska@archive.emsl.pnl.gov:chemdb2/95/5/dft-m06-2x-H3N1-70738.out-2017-4-11-12:24:23
argument 1 = /home/bylaska/SNWC/tntjob_70738/dft-H3N1-71668-2017-4-11-4:22:0.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_70738
title "swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710 "
#vtag= osmiles:N:osmiles
echo
start dft-m06-2x-H3N1-70738
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
N -0.035555 -0.058188 -0.082032
H 0.975519 -0.032615 -0.045975
H -0.351745 0.901826 -0.133476
H -0.351742 -0.424041 0.807015
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 m06-2x
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.126000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-m06-2x-H3N1-70738.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-m06-2x-H3N1-70738.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
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
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 = wd37710
program = /home/bylaska/bin/nwchem
date = Mon Apr 10 21:22:10 2017
compiled = Mon_Feb_20_14:06:01_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29044
ga revision = 10752
input = /home/bylaska/SNWC/tntjob_70738/dft-H3N1-71668-2017-4-11-4:22:0.nw
prefix = dft-m06-2x-H3N1-70738.
data base = /home/bylaska/SNWC/tntjob_70738/dft-m06-2x-H3N1-70738.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_70738
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
-------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
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 -0.03786970 -0.06197340 -0.08736600
2 H 1.0000 0.97320430 -0.03640040 -0.05130900
3 H 1.0000 -0.35405970 0.89804060 -0.13881000
4 H 1.0000 -0.35405670 -0.42782640 0.80168100
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9570751831
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 1.01204
2 Stretch 1 3 1.01205
3 Stretch 1 4 1.01204
4 Bend 2 1 3 106.85604
5 Bend 2 1 4 106.85577
6 Bend 3 1 4 106.85538
7 Torsion 2 1 3 4 -114.10294
8 Torsion 2 1 4 3 114.10312
9 Torsion 3 1 2 4 114.10267
10 Torsion 2 4 1 3 -114.10312
11 Torsion 3 2 1 4 -114.10267
12 Torsion 2 3 1 4 114.10294
XYZ format geometry
-------------------
4
geometry
N -0.03786970 -0.06197340 -0.08736600
H 0.97320430 -0.03640040 -0.05130900
H -0.35405970 0.89804060 -0.13881000
H -0.35405670 -0.42782640 0.80168100
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 N | 1.91248 | 1.01204
3 H | 1 N | 1.91250 | 1.01205
4 H | 1 N | 1.91248 | 1.01204
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 N | 3 H | 106.86
2 H | 1 N | 4 H | 106.86
3 H | 1 N | 4 H | 106.86
------------------------------------------------------------------------------
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=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
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 -0.03786970 -0.06197340 -0.08736600
2 H 1.0000 0.97320430 -0.03640040 -0.05130900
3 H 1.0000 -0.35405970 0.89804060 -0.13881000
4 H 1.0000 -0.35405670 -0.42782640 0.80168100
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9570751831
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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 = -56.217373
1-e energy = -98.178786
2-e energy = 30.004338
HOMO = -0.384781
LUMO = 0.017420
Time after variat. SCF: 0.3
Time prior to 1st pass: 0.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256924
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5258252587 -6.85D+01 7.70D-03 2.82D-01 2.3
d= 0,ls=0.0,diis 2 -56.5356853203 -9.86D-03 3.39D-03 1.43D-01 4.3
d= 0,ls=0.0,diis 3 -56.5489007777 -1.32D-02 6.26D-04 1.21D-02 6.4
d= 0,ls=0.0,diis 4 -56.5500149209 -1.11D-03 1.25D-04 4.81D-05 8.4
d= 0,ls=0.0,diis 5 -56.5500227726 -7.85D-06 4.92D-05 2.84D-06 10.5
Resetting Diis
d= 0,ls=0.0,diis 6 -56.5500234025 -6.30D-07 7.86D-06 5.46D-08 12.6
Total DFT energy = -56.550023402467
One electron energy = -99.656686478078
Coulomb energy = 39.143197434540
Exchange-Corr. energy = -7.993609542067
Nuclear repulsion energy = 11.957075183138
Numeric. integr. density = 10.000000644502
Total iterative time = 12.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.472677D+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 0.560299 1 N s 2 0.459130 1 N s
Vector 2 Occ=2.000000D+00 E=-9.569097D-01
MO Center= 2.5D-02, 4.2D-02, 5.9D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.484878 1 N s 10 0.255514 1 N s
2 -0.169591 1 N s 1 -0.109784 1 N s
30 0.092314 2 H s 40 0.092313 3 H s
50 0.092315 4 H s 31 0.077975 2 H s
41 0.077978 3 H s 51 0.077979 4 H s
Vector 3 Occ=2.000000D+00 E=-5.326230D-01
MO Center= -1.0D-01, -5.1D-02, 1.5D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.242886 4 H s 8 -0.215742 1 N py
9 0.203676 1 N pz 50 0.171811 4 H s
4 -0.148919 1 N py 41 -0.147765 3 H s
5 0.140590 1 N pz 12 -0.129907 1 N py
13 0.122641 1 N pz 7 -0.116823 1 N px
Vector 4 Occ=2.000000D+00 E=-5.326209D-01
MO Center= 1.4D-01, 1.1D-01, -6.7D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.277002 1 N px 31 0.225543 2 H s
41 -0.195149 3 H s 3 0.191202 1 N px
11 0.166795 1 N px 30 0.159544 2 H s
8 -0.157727 1 N py 40 -0.138042 3 H s
4 -0.108873 1 N py 12 -0.094974 1 N py
Vector 5 Occ=2.000000D+00 E=-3.399998D-01
MO Center= -8.0D-02, -1.3D-01, -1.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.284507 1 N pz 13 0.260540 1 N pz
10 -0.234199 1 N s 6 -0.203284 1 N s
8 0.201814 1 N py 5 0.195391 1 N pz
12 0.184814 1 N py 4 0.138600 1 N py
7 0.123326 1 N px 11 0.112933 1 N px
Vector 6 Occ=0.000000D+00 E=-3.036151D-03
MO Center= 1.9D-01, 3.2D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.145777 1 N s 33 -0.766634 2 H s
43 -0.767063 3 H s 53 -0.767084 4 H s
32 -0.288811 2 H s 42 -0.288581 3 H s
52 -0.288574 4 H s 10 -0.260167 1 N s
6 0.250170 1 N s 17 0.170745 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.389692D-02
MO Center= 8.7D-01, 1.2D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.129835 2 H s 53 -1.576128 4 H s
43 -1.553536 3 H s 15 -0.580629 1 N px
17 0.168942 1 N pz 32 -0.129736 2 H s
16 0.116711 1 N py 11 0.083049 1 N px
31 -0.075468 2 H s 7 -0.071936 1 N px
Vector 8 Occ=0.000000D+00 E= 3.390580D-02
MO Center= -5.4D-01, 4.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.716901 3 H s 53 -2.703879 4 H s
16 -0.502775 1 N py 17 0.355601 1 N pz
42 -0.112622 3 H s 52 0.112061 4 H s
12 0.071899 1 N py 41 -0.065515 3 H s
51 0.065210 4 H s 8 -0.062297 1 N py
Vector 9 Occ=0.000000D+00 E= 1.251034D-01
MO Center= 4.7D-02, 7.7D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.639885 1 N s 17 1.567375 1 N pz
32 -1.458317 2 H s 42 -1.457994 3 H s
52 -1.458025 4 H s 16 1.111785 1 N py
15 0.679620 1 N px 33 -0.498824 2 H s
43 -0.498521 3 H s 53 -0.498552 4 H s
Vector 10 Occ=0.000000D+00 E= 1.552238D-01
MO Center= 1.3D-01, -5.0D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.705848 3 H s 16 2.635650 1 N py
43 -2.159031 3 H s 52 1.658199 4 H s
17 -1.369615 1 N pz 53 1.323383 4 H s
15 -1.153322 1 N px 32 1.047527 2 H s
33 0.836130 2 H s 41 0.288803 3 H s
Vector 11 Occ=0.000000D+00 E= 1.552259D-01
MO Center= -3.9D-01, 6.2D-02, -3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.773904 1 N px 32 -2.519438 2 H s
52 2.167110 4 H s 33 -2.010958 2 H s
53 1.729055 4 H s 17 -1.507728 1 N pz
16 0.430291 1 N py 42 0.352640 3 H s
43 0.281103 3 H s 31 0.268986 2 H s
Vector 12 Occ=0.000000D+00 E= 1.634212D-01
MO Center= 9.3D-02, 1.5D-01, 2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.959317 1 N s 10 -3.171916 1 N s
33 -1.005532 2 H s 43 -1.006991 3 H s
53 -1.006770 4 H s 6 0.408722 1 N s
24 0.402816 1 N dxx 27 0.403486 1 N dyy
29 0.404655 1 N dzz 17 0.183110 1 N pz
Vector 13 Occ=0.000000D+00 E= 2.245618D-01
MO Center= 1.8D-01, 6.9D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.717253 3 H s 33 -2.112223 2 H s
42 -1.853740 3 H s 32 1.440156 2 H s
11 -0.978835 1 N px 12 0.969395 1 N py
15 0.711513 1 N px 16 -0.704475 1 N py
53 -0.605402 4 H s 41 -0.506569 3 H s
Vector 14 Occ=0.000000D+00 E= 2.245630D-01
MO Center= 7.6D-02, -2.6D-01, 6.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.788304 4 H s 33 -1.918284 2 H s
52 -1.901817 4 H s 32 1.308343 2 H s
11 -0.889027 1 N px 43 -0.870148 3 H s
13 0.857077 1 N pz 12 -0.664959 1 N py
15 0.646134 1 N px 17 -0.622914 1 N pz
Vector 15 Occ=0.000000D+00 E= 2.409064D-01
MO Center= 3.8D-03, 6.1D-03, 8.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.459915 1 N s 32 -4.430472 2 H s
42 -4.430003 3 H s 52 -4.430315 4 H s
10 2.839961 1 N s 17 1.426304 1 N pz
16 1.011756 1 N py 13 0.859648 1 N pz
33 -0.645469 2 H s 43 -0.645872 3 H s
Vector 16 Occ=0.000000D+00 E= 5.141546D-01
MO Center= 1.8D-02, 8.5D-02, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.021826 3 H s 52 -2.386415 4 H s
16 -1.406218 1 N py 41 -1.337167 3 H s
51 1.056073 4 H s 17 0.860699 1 N pz
32 -0.635153 2 H s 12 0.424569 1 N py
15 0.315499 1 N px 31 0.281105 2 H s
Vector 17 Occ=0.000000D+00 E= 5.141590D-01
MO Center= 6.8D-02, 5.6D-02, 9.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.122380 2 H s 52 -2.111398 4 H s
15 -1.550895 1 N px 31 -1.381743 2 H s
42 -1.011124 3 H s 51 0.934306 4 H s
17 0.640870 1 N pz 11 0.468298 1 N px
41 0.447411 3 H s 58 -0.199318 4 H py
Vector 18 Occ=0.000000D+00 E= 6.076401D-01
MO Center= 1.1D-01, 1.1D-01, -5.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.996883 1 N px 31 -0.921594 2 H s
41 0.841294 3 H s 32 0.745811 2 H s
42 -0.681148 3 H s 12 -0.615038 1 N py
49 0.583252 3 H pz 39 -0.564761 2 H pz
57 -0.506904 4 H px 15 -0.467819 1 N px
Vector 19 Occ=0.000000D+00 E= 6.076419D-01
MO Center= -7.5D-02, -5.2D-02, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.017800 4 H s 52 -0.823812 4 H s
12 0.765122 1 N py 13 -0.748797 1 N pz
38 -0.615629 2 H py 47 -0.605345 3 H px
41 -0.578360 3 H s 11 0.475271 1 N px
42 0.468165 3 H s 31 -0.439384 2 H s
Vector 20 Occ=0.000000D+00 E= 6.340797D-01
MO Center= 1.3D-01, 2.2D-01, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.251449 1 N s 14 4.144876 1 N s
32 -3.250033 2 H s 42 -3.249806 3 H s
52 -3.249968 4 H s 6 -2.029665 1 N s
29 -1.014501 1 N dzz 27 -0.964494 1 N dyy
24 -0.932802 1 N dxx 17 0.824566 1 N pz
Vector 21 Occ=0.000000D+00 E= 6.915787D-01
MO Center= 2.3D-01, 3.7D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.655868 1 N s 14 -4.919616 1 N s
31 -1.797828 2 H s 41 -1.797786 3 H s
51 -1.797911 4 H s 13 1.336384 1 N pz
32 1.028374 2 H s 42 1.028482 3 H s
52 1.028399 4 H s 6 -0.974850 1 N s
Vector 22 Occ=0.000000D+00 E= 7.380495D-01
MO Center= -7.6D-02, -4.5D-02, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.182005 1 N py 13 -2.223840 1 N pz
41 -1.813733 3 H s 43 1.765400 3 H s
51 1.770271 4 H s 53 -1.723084 4 H s
16 -1.200321 1 N py 42 -1.177498 3 H s
52 1.149527 4 H s 48 0.997884 3 H py
Vector 23 Occ=0.000000D+00 E= 7.380533D-01
MO Center= 8.2D-03, -6.5D-02, -8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.660029 1 N px 31 -2.069297 2 H s
33 2.014053 2 H s 15 -1.380545 1 N px
32 -1.343703 2 H s 37 1.202271 2 H px
13 -1.102512 1 N pz 51 1.072215 4 H s
53 -1.043680 4 H s 41 0.996938 3 H s
Vector 24 Occ=0.000000D+00 E= 7.666712D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.855799 1 N s 10 -3.966849 1 N s
6 2.871056 1 N s 24 1.688060 1 N dxx
32 -1.662991 2 H s 42 -1.663056 3 H s
52 -1.663062 4 H s 27 1.635395 1 N dyy
29 1.552346 1 N dzz 13 1.465019 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.532077D-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 0.676259 2 H py 47 -0.676988 3 H px
57 0.676956 4 H px 39 -0.479683 2 H pz
58 -0.476616 4 H py 49 0.435074 3 H pz
48 -0.199655 3 H py 59 0.044606 4 H pz
35 -0.034886 2 H py 44 0.034924 3 H px
Vector 26 Occ=0.000000D+00 E= 9.639980D-01
MO Center= 2.1D-02, 3.4D-02, 4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.257709 1 N s 13 2.221376 1 N pz
12 1.575713 1 N py 6 -1.563771 1 N s
31 -1.570571 2 H s 41 -1.570548 3 H s
51 -1.570569 4 H s 11 0.962914 1 N px
29 -0.817794 1 N dzz 27 -0.733265 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.051887D+00
MO Center= 8.9D-02, 1.0D-01, 4.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.132845 1 N px 31 -1.321851 2 H s
12 -1.257832 1 N py 41 1.170592 3 H s
38 0.868100 2 H py 57 -0.832937 4 H px
47 -0.800854 3 H px 39 0.540077 2 H pz
48 -0.511051 3 H py 58 0.487680 4 H py
Vector 28 Occ=0.000000D+00 E= 1.051889D+00
MO Center= -8.6D-03, 2.9D-02, 1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.650894 1 N py 13 -1.582691 1 N pz
51 1.439023 4 H s 11 0.949639 1 N px
49 0.915071 3 H pz 39 0.856431 2 H pz
41 -0.850455 3 H s 58 -0.708680 4 H py
59 -0.708620 4 H pz 31 -0.588531 2 H s
Vector 29 Occ=0.000000D+00 E= 1.332895D+00
MO Center= -2.8D-01, 3.2D-01, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.745369 3 H s 52 -1.322749 4 H s
48 -1.229333 3 H py 59 0.842294 4 H pz
8 -0.632422 1 N py 25 -0.631553 1 N dxy
16 -0.539472 1 N py 47 0.462506 3 H px
27 0.445091 1 N dyy 26 0.431920 1 N dxz
Vector 30 Occ=0.000000D+00 E= 1.332904D+00
MO Center= 4.0D-01, -1.2D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.771324 2 H s 37 -1.340577 2 H px
52 -1.251633 4 H s 59 0.798290 4 H pz
7 -0.691973 1 N px 15 -0.590311 1 N px
24 0.579835 1 N dxx 42 -0.519865 3 H s
28 0.433986 1 N dyz 58 -0.399591 4 H py
Vector 31 Occ=0.000000D+00 E= 1.425000D+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 6.163283 1 N s 14 2.743352 1 N s
13 2.396754 1 N pz 31 -2.291142 2 H s
41 -2.291116 3 H s 51 -2.291126 4 H s
32 -1.722120 2 H s 42 -1.721936 3 H s
52 -1.722029 4 H s 12 1.700156 1 N py
Vector 32 Occ=0.000000D+00 E= 1.581330D+00
MO Center= -5.1D-02, 1.6D-02, -1.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.702589 1 N dxy 28 -1.517122 1 N dyz
26 1.360368 1 N dxz 11 0.861432 1 N px
47 -0.785747 3 H px 49 0.643855 3 H pz
58 0.604759 4 H py 27 0.553797 1 N dyy
57 -0.530958 4 H px 38 -0.485604 2 H py
Vector 33 Occ=0.000000D+00 E= 1.581335D+00
MO Center= 3.6D-02, -4.0D-02, -1.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.861392 1 N dxz 25 1.756091 1 N dxy
12 0.787319 1 N py 38 -0.766500 2 H py
28 0.753382 1 N dyz 39 0.688724 2 H pz
57 0.689199 4 H px 29 -0.493732 1 N dzz
48 -0.474086 3 H py 13 -0.469033 1 N pz
Vector 34 Occ=0.000000D+00 E= 1.640280D+00
MO Center= 7.2D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.768013 1 N s 31 -3.564432 2 H s
41 -3.564446 3 H s 51 -3.564436 4 H s
37 1.947530 2 H px 48 1.911807 3 H py
28 -1.840526 1 N dyz 59 1.842715 4 H pz
13 1.537049 1 N pz 6 1.331136 1 N s
Vector 35 Occ=0.000000D+00 E= 1.830605D+00
MO Center= -1.7D-01, -1.3D-01, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.464530 2 H s 11 -4.421660 1 N px
41 -3.005211 3 H s 51 -2.458934 4 H s
37 -2.440576 2 H px 24 -2.084504 1 N dxx
48 1.312178 3 H py 27 1.243996 1 N dyy
7 -1.160815 1 N px 12 1.125251 1 N py
Vector 36 Occ=0.000000D+00 E= 1.830608D+00
MO Center= -3.1D-03, -1.5D-01, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.890120 4 H s 41 4.574436 3 H s
12 -3.772971 1 N py 13 2.787045 1 N pz
48 -1.901153 3 H py 59 1.893554 4 H pz
29 1.719311 1 N dzz 27 -1.598908 1 N dyy
25 1.295720 1 N dxy 28 -1.201226 1 N dyz
Vector 37 Occ=0.000000D+00 E= 2.129105D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.010822 1 N s 24 -3.539294 1 N dxx
27 -3.409831 1 N dyy 29 -3.205643 1 N dzz
6 -2.872338 1 N s 31 2.839627 2 H s
41 2.839774 3 H s 51 2.839758 4 H s
13 -1.320416 1 N pz 37 -1.170373 2 H px
Vector 38 Occ=0.000000D+00 E= 2.651418D+00
MO Center= 4.1D-01, 7.8D-02, 9.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.462483 2 H s 41 -1.411038 3 H s
30 -1.383428 2 H s 32 -1.320563 2 H s
51 -1.050721 4 H s 40 0.792835 3 H s
42 0.756782 3 H s 37 -0.639604 2 H px
11 -0.608122 1 N px 50 0.590408 4 H s
Vector 39 Occ=0.000000D+00 E= 2.651432D+00
MO Center= -2.9D-01, 1.2D-01, 2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.236361 4 H s 41 -2.028331 3 H s
50 -1.256470 4 H s 52 -1.199353 4 H s
40 1.139592 3 H s 42 1.087767 3 H s
12 0.515534 1 N py 59 -0.514200 4 H pz
48 0.491680 3 H py 8 0.439440 1 N py
Vector 40 Occ=0.000000D+00 E= 2.796815D+00
MO Center= 1.2D-01, 2.0D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.051840 1 N s 31 -3.939185 2 H s
41 -3.939418 3 H s 51 -3.939358 4 H s
14 -3.702949 1 N s 13 1.850405 1 N pz
12 1.312614 1 N py 32 1.118505 2 H s
42 1.118620 3 H s 52 1.118609 4 H s
Vector 41 Occ=0.000000D+00 E= 3.692487D+00
MO Center= -1.1D-01, 2.5D-01, 2.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.093515 3 H s 45 -0.830341 3 H py
42 -0.805322 3 H s 25 0.716359 1 N dxy
27 -0.674938 1 N dyy 12 -0.657179 1 N py
51 -0.629017 4 H s 31 -0.464370 2 H s
52 0.463279 4 H s 56 0.465380 4 H pz
Vector 42 Occ=0.000000D+00 E= 3.692499D+00
MO Center= 1.9D-01, -1.2D-01, 1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.994463 2 H s 51 -0.899547 4 H s
34 -0.770940 2 H px 32 -0.732430 2 H s
24 -0.707761 1 N dxx 11 -0.684093 1 N px
52 0.662422 4 H s 56 0.635167 4 H pz
28 -0.535152 1 N dyz 29 0.511169 1 N dzz
Vector 43 Occ=0.000000D+00 E= 3.735358D+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 0.596459 2 H py 44 -0.597058 3 H px
54 0.597024 4 H px 38 -0.462757 2 H py
47 0.463258 3 H px 57 -0.463237 4 H px
36 -0.423093 2 H pz 55 -0.420363 4 H py
46 0.383754 3 H pz 39 0.328251 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.806926D+00
MO Center= 7.3D-02, 1.2D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.369113 1 N s 31 -2.020742 2 H s
41 -2.020604 3 H s 51 -2.020596 4 H s
13 1.173940 1 N pz 12 0.832795 1 N py
6 0.655551 1 N s 28 -0.618756 1 N dyz
37 0.607621 2 H px 58 -0.573121 4 H py
Vector 45 Occ=0.000000D+00 E= 3.820995D+00
MO Center= 2.7D-01, -2.7D-02, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684459 4 H py 36 -0.621578 2 H pz
11 0.602537 1 N px 35 -0.585709 2 H py
25 0.488317 1 N dxy 31 -0.440881 2 H s
26 0.417596 1 N dxz 46 0.411943 3 H pz
39 0.372399 2 H pz 28 -0.338426 1 N dyz
Vector 46 Occ=0.000000D+00 E= 3.821006D+00
MO Center= -1.3D-01, 2.6D-01, 1.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.680649 3 H pz 54 -0.593465 4 H px
12 -0.555845 1 N py 44 0.556376 3 H px
26 0.466263 1 N dxz 41 0.443923 3 H s
36 -0.437202 2 H pz 49 -0.396029 3 H pz
25 -0.356252 1 N dxy 13 0.321363 1 N pz
Vector 47 Occ=0.000000D+00 E= 3.873492D+00
MO Center= 2.3D-01, 6.1D-02, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.094896 1 N py 41 -0.997313 3 H s
51 0.869813 4 H s 35 0.727029 2 H py
13 -0.713534 1 N pz 46 -0.589905 3 H pz
55 0.580515 4 H py 38 -0.555969 2 H py
59 -0.532550 4 H pz 49 0.514448 3 H pz
Vector 48 Occ=0.000000D+00 E= 3.873496D+00
MO Center= -7.9D-02, 1.9D-01, 2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.231225 1 N px 31 -1.078076 2 H s
44 0.730351 3 H px 54 0.695446 4 H px
51 0.649294 4 H s 47 -0.518061 3 H px
36 -0.494243 2 H pz 39 0.481484 2 H pz
37 0.478845 2 H px 57 -0.475738 4 H px
Vector 49 Occ=0.000000D+00 E= 4.078639D+00
MO Center= 4.4D-02, 7.2D-02, 1.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.651610 1 N s 31 -1.542751 2 H s
41 -1.542703 3 H s 51 -1.542658 4 H s
14 1.288468 1 N s 37 1.109257 2 H px
48 0.974778 3 H py 32 -0.897749 2 H s
42 -0.897711 3 H s 52 -0.897763 4 H s
Vector 50 Occ=0.000000D+00 E= 4.545450D+00
MO Center= 8.3D-03, 1.4D-02, 1.9D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.751375 2 H s 41 1.751358 3 H s
51 1.751395 4 H s 6 -1.469391 1 N s
9 -1.421370 1 N pz 14 1.269163 1 N s
24 -1.118563 1 N dxx 8 -1.008248 1 N py
27 -0.979225 1 N dyy 5 0.824599 1 N pz
Vector 51 Occ=0.000000D+00 E= 4.964621D+00
MO Center= 2.0D-02, -5.1D-02, -6.6D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.253871 3 H s 51 -2.161114 4 H s
8 -1.809306 1 N py 25 1.465120 1 N dxy
9 1.250718 1 N pz 12 -1.149991 1 N py
26 -1.033512 1 N dxz 48 -1.015435 3 H py
19 -0.984141 1 N dxy 4 0.908660 1 N py
Vector 52 Occ=0.000000D+00 E= 4.964640D+00
MO Center= -6.8D-02, -2.7D-02, -4.4D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.548930 2 H s 7 -2.073530 1 N px
24 -1.358492 1 N dxx 51 -1.354902 4 H s
11 -1.317897 1 N px 41 -1.193982 3 H s
37 -1.159381 2 H px 3 1.041350 1 N px
28 -0.897620 1 N dyz 27 0.801865 1 N dyy
Vector 53 Occ=0.000000D+00 E= 5.095617D+00
MO Center= -4.1D-02, -8.1D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.113316 2 H s 11 -1.617011 1 N px
26 -1.303340 1 N dxz 7 -1.259936 1 N px
20 1.205729 1 N dxz 51 -1.203218 4 H s
19 0.977321 1 N dxy 25 -0.965728 1 N dxy
41 -0.909923 3 H s 24 -0.849830 1 N dxx
Vector 54 Occ=0.000000D+00 E= 5.095643D+00
MO Center= -5.5D-02, -7.6D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.914573 3 H s 51 -1.745406 4 H s
12 -1.425292 1 N py 8 -1.110506 1 N py
27 -1.069664 1 N dyy 29 1.001646 1 N dzz
13 0.954914 1 N pz 19 0.941939 1 N dxy
20 -0.820309 1 N dxz 28 -0.768628 1 N dyz
Vector 55 Occ=0.000000D+00 E= 5.193419D+00
MO Center= -1.3D-02, -2.1D-02, -2.9D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.285449 1 N s 22 1.378435 1 N dyz
28 -0.911749 1 N dyz 20 0.842468 1 N dxz
19 0.597627 1 N dxy 26 -0.557259 1 N dxz
31 -0.550383 2 H s 41 -0.550312 3 H s
51 -0.550422 4 H s 59 0.473919 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.864935D+00
MO Center= -8.6D-02, 1.4D-01, -2.7D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.866808 1 N py 21 0.866651 1 N dyy
19 -0.815620 1 N dxy 45 0.801739 3 H py
42 0.485559 3 H s 23 -0.445367 1 N dzz
7 -0.437985 1 N px 9 -0.425036 1 N pz
12 -0.422965 1 N py 18 -0.421329 1 N dxx
Vector 57 Occ=0.000000D+00 E= 5.864966D+00
MO Center= 1.0D-01, -1.1D-01, 6.8D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.898461 1 N px 18 0.864275 1 N dxx
34 0.758723 2 H px 23 -0.668456 1 N dzz
56 -0.624615 4 H pz 22 0.597835 1 N dyz
9 -0.527860 1 N pz 20 0.525944 1 N dxz
11 -0.438327 1 N px 32 0.437549 2 H s
Vector 58 Occ=0.000000D+00 E= 1.266955D+01
MO Center= -4.2D-02, -6.9D-02, -9.7D-02, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.240235 1 N s 10 4.415995 1 N s
23 -3.241722 1 N dzz 18 -3.222196 1 N dxx
21 -3.229786 1 N dyy 24 -2.397534 1 N dxx
27 -2.385476 1 N dyy 29 -2.366482 1 N dzz
2 -1.892483 1 N s 14 -0.723420 1 N s
Vector 59 Occ=0.000000D+00 E= 4.990806D+01
MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.452839 1 N s 10 4.729802 1 N s
2 -4.378826 1 N s 1 2.627286 1 N s
23 -2.508710 1 N dzz 18 -2.488598 1 N dxx
21 -2.496409 1 N dyy 24 -2.407555 1 N dxx
27 -2.395549 1 N dyy 29 -2.376613 1 N dzz
center of mass
--------------
x = -0.02920401 y = -0.04779207 z = -0.06737410
moments of inertia (a.u.)
------------------
6.415472936711 0.633081255777 0.892432841184
0.633081255777 7.064505869252 1.460383064972
0.892432841184 1.460383064972 8.087430929037
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 0.210443 0.105221 0.105221 0.000000
1 0 1 0 0.344408 0.172204 0.172204 0.000000
1 0 0 1 0.485528 0.242764 0.242764 0.000000
2 2 0 0 -4.952838 -4.633127 -4.633127 4.313417
2 1 1 0 -0.423981 0.119193 0.119193 -0.662367
2 1 0 1 -0.597688 0.168015 0.168015 -0.933719
2 0 2 0 -5.387508 -4.510930 -4.510930 3.634352
2 0 1 1 -0.978079 0.274934 0.274934 -1.527948
2 0 0 2 -6.072574 -4.318340 -4.318340 2.564106
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071563 -0.117113 -0.165098 0.000033 0.000116 0.000167
2 H 1.839089 -0.068787 -0.096960 -0.000303 0.000017 0.000029
3 H -0.669076 1.697051 -0.262313 0.000134 -0.000306 0.000074
4 H -0.669070 -0.808475 1.514957 0.000135 0.000173 -0.000270
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 1.71 |
----------------------------------------
| WALL | 0.01 | 1.71 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -56.55002340 0.0D+00 0.00034 0.00016 0.00000 0.00000 17.4
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 1.01204 -0.00030
2 Stretch 1 3 1.01205 -0.00034
3 Stretch 1 4 1.01204 -0.00034
4 Bend 2 1 3 106.85604 -0.00000
5 Bend 2 1 4 106.85577 -0.00001
6 Bend 3 1 4 106.85538 -0.00001
7 Torsion 2 1 3 4 -114.10294 0.00001
8 Torsion 2 1 4 3 114.10312 -0.00001
9 Torsion 3 1 2 4 114.10267 -0.00001
10 Torsion 2 4 1 3 -114.10312 0.00001
11 Torsion 3 2 1 4 -114.10267 0.00001
12 Torsion 2 3 1 4 114.10294 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 17.3
Time prior to 1st pass: 17.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257004
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5500235614 -6.85D+01 1.17D-05 1.61D-06 19.4
d= 0,ls=0.0,diis 2 -56.5500236574 -9.60D-08 8.10D-06 5.12D-07 21.5
Total DFT energy = -56.550023657449
One electron energy = -99.644977016925
Coulomb energy = 39.136503770978
Exchange-Corr. energy = -7.992794471658
Nuclear repulsion energy = 11.951244060157
Numeric. integr. density = 9.999999183753
Total iterative time = 4.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.472724D+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 0.560300 1 N s 2 0.459131 1 N s
Vector 2 Occ=2.000000D+00 E=-9.567884D-01
MO Center= 2.5D-02, 4.2D-02, 5.9D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.484988 1 N s 10 0.255530 1 N s
2 -0.169603 1 N s 1 -0.109791 1 N s
30 0.092263 2 H s 40 0.092246 3 H s
50 0.092246 4 H s 31 0.078001 2 H s
41 0.077989 3 H s 51 0.077989 4 H s
Vector 3 Occ=2.000000D+00 E=-5.325642D-01
MO Center= 1.9D-01, -2.2D-03, -8.7D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300637 1 N px 31 0.244736 2 H s
3 0.207491 1 N px 11 0.181087 1 N px
30 0.173085 2 H s 41 -0.124268 3 H s
51 -0.120481 4 H s 32 0.098874 2 H s
40 -0.087882 3 H s 9 -0.085040 1 N pz
Vector 4 Occ=2.000000D+00 E=-5.325553D-01
MO Center= -1.5D-01, 6.2D-02, 9.3D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259533 1 N py 51 -0.213043 4 H s
41 0.210859 3 H s 9 -0.185264 1 N pz
4 0.179117 1 N py 12 0.156330 1 N py
50 -0.150664 4 H s 40 0.149117 3 H s
5 -0.127859 1 N pz 13 -0.111596 1 N pz
Vector 5 Occ=2.000000D+00 E=-3.400769D-01
MO Center= -8.0D-02, -1.3D-01, -1.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.284552 1 N pz 13 0.260587 1 N pz
10 -0.234151 1 N s 6 -0.203168 1 N s
8 0.201844 1 N py 5 0.195413 1 N pz
12 0.184846 1 N py 4 0.138615 1 N py
7 0.123338 1 N px 11 0.112949 1 N px
Vector 6 Occ=0.000000D+00 E=-3.072072D-03
MO Center= 1.9D-01, 3.2D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.144808 1 N s 33 -0.767211 2 H s
43 -0.766564 3 H s 53 -0.766672 4 H s
32 -0.288218 2 H s 42 -0.288388 3 H s
52 -0.288236 4 H s 10 -0.261236 1 N s
6 0.250459 1 N s 17 0.170681 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.386900D-02
MO Center= 6.5D-01, 6.1D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.874256 2 H s 43 -2.506775 3 H s
15 -0.533425 1 N px 53 -0.367600 4 H s
16 0.307421 1 N py 32 -0.119507 2 H s
42 0.104124 3 H s 11 0.076309 1 N px
31 -0.069215 2 H s 7 -0.066159 1 N px
Vector 8 Occ=0.000000D+00 E= 3.387446D-02
MO Center= -3.2D-01, -7.6D-02, 8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.106654 4 H s 43 -1.871441 3 H s
33 -1.235174 2 H s 16 0.414574 1 N py
17 -0.393500 1 N pz 15 0.229310 1 N px
52 -0.129000 4 H s 42 0.077769 3 H s
51 -0.074787 4 H s 12 -0.059264 1 N py
Vector 9 Occ=0.000000D+00 E= 1.251252D-01
MO Center= 4.7D-02, 7.7D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.634023 1 N s 17 1.566591 1 N pz
32 -1.456793 2 H s 42 -1.456807 3 H s
52 -1.456374 4 H s 16 1.111593 1 N py
15 0.679296 1 N px 33 -0.497966 2 H s
43 -0.497950 3 H s 53 -0.497573 4 H s
Vector 10 Occ=0.000000D+00 E= 1.551831D-01
MO Center= 9.9D-02, -5.1D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.719297 3 H s 16 2.608544 1 N py
43 -2.165340 3 H s 52 1.546104 4 H s
15 -1.291451 1 N px 17 -1.290749 1 N pz
53 1.230992 4 H s 32 1.173635 2 H s
33 0.934660 2 H s 41 0.289560 3 H s
Vector 11 Occ=0.000000D+00 E= 1.551868D-01
MO Center= -3.7D-01, 7.8D-02, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.710103 1 N px 32 -2.462556 2 H s
52 2.247714 4 H s 33 -1.961595 2 H s
53 1.789417 4 H s 17 -1.574024 1 N pz
16 0.562759 1 N py 31 0.262317 2 H s
51 -0.239266 4 H s 42 0.215233 3 H s
Vector 12 Occ=0.000000D+00 E= 1.633244D-01
MO Center= 9.3D-02, 1.5D-01, 2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.944838 1 N s 10 -3.175653 1 N s
33 -1.004690 2 H s 43 -1.005812 3 H s
53 -1.006274 4 H s 6 0.408407 1 N s
24 0.402675 1 N dxx 27 0.403359 1 N dyy
29 0.404511 1 N dzz 17 0.182148 1 N pz
Vector 13 Occ=0.000000D+00 E= 2.244447D-01
MO Center= -4.2D-01, 4.5D-01, 3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.637424 3 H s 53 -2.261942 4 H s
42 -1.793937 3 H s 52 1.538429 4 H s
12 1.168874 1 N py 16 -0.852928 1 N py
13 -0.753746 1 N pz 17 0.550030 1 N pz
41 -0.491198 3 H s 51 0.421275 4 H s
Vector 14 Occ=0.000000D+00 E= 2.244516D-01
MO Center= 6.8D-01, -2.8D-02, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.828822 2 H s 32 -1.923187 2 H s
53 -1.739262 4 H s 11 1.309939 1 N px
52 1.184550 4 H s 43 -1.088913 3 H s
15 -0.955819 1 N px 42 0.742219 3 H s
31 -0.526771 2 H s 13 -0.484704 1 N pz
Vector 15 Occ=0.000000D+00 E= 2.407825D-01
MO Center= 3.5D-03, 5.4D-03, 7.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.454464 1 N s 32 -4.426867 2 H s
42 -4.425238 3 H s 52 -4.425123 4 H s
10 2.826145 1 N s 17 1.425197 1 N pz
16 1.011003 1 N py 13 0.857819 1 N pz
33 -0.645299 2 H s 43 -0.646109 3 H s
Vector 16 Occ=0.000000D+00 E= 5.139693D-01
MO Center= 1.6D-02, 8.3D-02, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.967160 3 H s 52 -2.490846 4 H s
16 -1.401039 1 N py 41 -1.311532 3 H s
51 1.101009 4 H s 17 0.891376 1 N pz
32 -0.476153 2 H s 12 0.421263 1 N py
13 -0.268019 1 N pz 15 0.236305 1 N px
Vector 17 Occ=0.000000D+00 E= 5.139789D-01
MO Center= 7.0D-02, 5.8D-02, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.150618 2 H s 52 -1.988468 4 H s
15 -1.563703 1 N px 31 -1.392971 2 H s
42 -1.163637 3 H s 51 0.878771 4 H s
17 0.596061 1 N pz 41 0.514192 3 H s
11 0.470423 1 N px 58 -0.199902 4 H py
Vector 18 Occ=0.000000D+00 E= 6.075319D-01
MO Center= -1.3D-01, 4.7D-02, 8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.943169 1 N py 51 0.902229 4 H s
41 -0.861404 3 H s 52 -0.731397 4 H s
42 0.698175 3 H s 13 -0.688122 1 N pz
38 -0.543160 2 H py 47 -0.533330 3 H px
57 0.508242 4 H px 16 -0.442332 1 N py
Vector 19 Occ=0.000000D+00 E= 6.075402D-01
MO Center= 1.6D-01, 8.2D-03, -9.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.100781 1 N px 31 -1.018474 2 H s
32 0.824925 2 H s 41 0.544417 3 H s
49 0.541327 3 H pz 58 0.534025 4 H py
15 -0.516215 1 N px 51 0.473683 4 H s
39 -0.460811 2 H pz 42 -0.441960 3 H s
Vector 20 Occ=0.000000D+00 E= 6.336572D-01
MO Center= 1.4D-01, 2.2D-01, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.236728 1 N s 14 4.146032 1 N s
32 -3.250085 2 H s 42 -3.249160 3 H s
52 -3.249090 4 H s 6 -2.026250 1 N s
29 -1.012560 1 N dzz 27 -0.962534 1 N dyy
24 -0.930890 1 N dxx 17 0.824511 1 N pz
Vector 21 Occ=0.000000D+00 E= 6.916670D-01
MO Center= 2.3D-01, 3.7D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.658987 1 N s 14 -4.920933 1 N s
31 -1.793645 2 H s 41 -1.792751 3 H s
51 -1.792727 4 H s 13 1.332990 1 N pz
32 1.027350 2 H s 42 1.027902 3 H s
52 1.027929 4 H s 6 -0.981349 1 N s
Vector 22 Occ=0.000000D+00 E= 7.380240D-01
MO Center= -2.0D-02, -2.4D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.001669 1 N px 12 -2.425257 1 N py
41 1.872647 3 H s 43 -1.823484 3 H s
31 -1.695957 2 H s 33 1.651339 2 H s
42 1.213784 3 H s 15 -1.133139 1 N px
32 -1.100842 2 H s 48 -1.051000 3 H py
Vector 23 Occ=0.000000D+00 E= 7.380259D-01
MO Center= -4.8D-02, -8.6D-02, -5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.445705 1 N pz 12 -2.168448 1 N py
11 -2.093780 1 N px 51 -2.060357 4 H s
53 2.006244 4 H s 52 -1.335771 4 H s
31 1.182982 2 H s 33 -1.151867 2 H s
59 1.072143 4 H pz 17 -0.923640 1 N pz
Vector 24 Occ=0.000000D+00 E= 7.666902D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.846826 1 N s 10 -3.977654 1 N s
6 2.870176 1 N s 24 1.687529 1 N dxx
32 -1.658850 2 H s 42 -1.658954 3 H s
52 -1.658908 4 H s 27 1.635002 1 N dyy
29 1.552054 1 N dzz 13 1.461825 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.528839D-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 0.675801 2 H py 47 -0.676607 3 H px
57 0.676616 4 H px 39 -0.479376 2 H pz
58 -0.476436 4 H py 49 0.434962 3 H pz
48 -0.199448 3 H py 59 0.044485 4 H pz
35 -0.034858 2 H py 44 0.034900 3 H px
Vector 26 Occ=0.000000D+00 E= 9.639338D-01
MO Center= 2.0D-02, 3.4D-02, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.251436 1 N s 13 2.220782 1 N pz
12 1.575288 1 N py 6 -1.562314 1 N s
31 -1.569337 2 H s 41 -1.569167 3 H s
51 -1.569177 4 H s 11 0.962675 1 N px
29 -0.817131 1 N dzz 27 -0.732392 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.051586D+00
MO Center= -3.2D-02, 8.2D-02, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.026664 1 N py 13 -1.423636 1 N pz
41 -1.263380 3 H s 51 1.243415 4 H s
49 0.994044 3 H pz 58 -0.846812 4 H py
38 -0.801311 2 H py 59 -0.590726 4 H pz
39 0.550964 2 H pz 48 0.289608 3 H py
Vector 28 Occ=0.000000D+00 E= 1.051599D+00
MO Center= 1.1D-01, 4.9D-02, 7.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.335008 1 N px 31 -1.447455 2 H s
47 -0.894094 3 H px 57 -0.892990 4 H px
39 0.848886 2 H pz 51 0.740846 4 H s
41 0.706259 3 H s 13 -0.693107 1 N pz
38 0.585721 2 H py 12 -0.449768 1 N py
Vector 29 Occ=0.000000D+00 E= 1.332516D+00
MO Center= -3.1D-01, 2.2D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.630929 3 H s 52 -1.516126 4 H s
48 -1.148406 3 H py 59 0.966047 4 H pz
25 -0.640854 1 N dxy 8 -0.623619 1 N py
16 -0.531208 1 N py 58 -0.469661 4 H py
26 0.450228 1 N dxz 47 0.434802 3 H px
Vector 30 Occ=0.000000D+00 E= 1.332548D+00
MO Center= 4.4D-01, -1.7D-02, 6.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.816658 2 H s 37 -1.375343 2 H px
52 -1.008182 4 H s 42 -0.809500 3 H s
7 -0.710177 1 N px 59 0.643453 4 H pz
15 -0.605028 1 N px 24 0.593550 1 N dxx
48 0.574684 3 H py 28 0.399054 1 N dyz
Vector 31 Occ=0.000000D+00 E= 1.424458D+00
MO Center= 4.4D-02, 7.2D-02, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.164166 1 N s 14 2.740321 1 N s
13 2.395216 1 N pz 31 -2.288928 2 H s
41 -2.288979 3 H s 51 -2.288979 4 H s
32 -1.721928 2 H s 42 -1.721386 3 H s
52 -1.721426 4 H s 12 1.699041 1 N py
Vector 32 Occ=0.000000D+00 E= 1.581017D+00
MO Center= -5.7D-02, -4.3D-03, -1.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.790341 1 N dxz 28 -1.658601 1 N dyz
25 1.195849 1 N dxy 11 0.884211 1 N px
57 -0.688985 4 H px 49 0.680392 3 H pz
47 -0.663383 3 H px 58 0.646038 4 H py
27 0.426881 1 N dyy 39 -0.427791 2 H pz
Vector 33 Occ=0.000000D+00 E= 1.581029D+00
MO Center= 4.1D-02, -2.0D-02, -3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.132436 1 N dxy 26 -1.450724 1 N dxz
38 -0.864639 2 H py 12 0.760695 1 N py
39 0.598754 2 H pz 47 -0.561816 3 H px
13 -0.548660 1 N pz 27 0.550580 1 N dyy
29 -0.543535 1 N dzz 57 0.530143 4 H px
Vector 34 Occ=0.000000D+00 E= 1.639899D+00
MO Center= 7.2D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.764076 1 N s 31 -3.556492 2 H s
41 -3.556284 3 H s 51 -3.556211 4 H s
37 1.945163 2 H px 48 1.909499 3 H py
28 -1.840395 1 N dyz 59 1.840518 4 H pz
13 1.534220 1 N pz 6 1.321583 1 N s
Vector 35 Occ=0.000000D+00 E= 1.830521D+00
MO Center= -3.1D-03, -1.6D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.889008 3 H s 51 -4.564905 4 H s
12 -3.877983 1 N py 13 2.637053 1 N pz
48 -2.040230 3 H py 59 1.766928 4 H pz
27 -1.733655 1 N dyy 29 1.609846 1 N dzz
25 1.384588 1 N dxy 28 -1.130619 1 N dyz
Vector 36 Occ=0.000000D+00 E= 1.830530D+00
MO Center= -1.7D-01, -1.1D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.459477 2 H s 11 -4.420768 1 N px
51 -3.009531 4 H s 37 -2.439395 2 H px
41 -2.447828 3 H s 24 -2.085042 1 N dxx
13 1.435633 1 N pz 59 1.179107 4 H pz
7 -1.158667 1 N px 26 -1.121454 1 N dxz
Vector 37 Occ=0.000000D+00 E= 2.129196D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.009015 1 N s 24 -3.537876 1 N dxx
27 -3.408316 1 N dyy 29 -3.203965 1 N dzz
6 -2.868044 1 N s 31 2.836857 2 H s
41 2.836683 3 H s 51 2.836676 4 H s
13 -1.320071 1 N pz 37 -1.170636 2 H px
Vector 38 Occ=0.000000D+00 E= 2.651202D+00
MO Center= -2.8D-01, 2.6D-01, 1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.300922 3 H s 51 -1.936366 4 H s
40 -1.291475 3 H s 42 -1.232635 3 H s
50 1.086870 4 H s 52 1.037355 4 H s
48 -0.563091 3 H py 12 -0.543040 1 N py
8 -0.461105 1 N py 59 0.444188 4 H pz
Vector 39 Occ=0.000000D+00 E= 2.651219D+00
MO Center= 4.0D-01, -6.1D-02, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.446374 2 H s 51 -1.538612 4 H s
30 -1.373180 2 H s 32 -1.310693 2 H s
41 -0.907340 3 H s 50 0.863692 4 H s
52 0.824262 4 H s 37 -0.635460 2 H px
11 -0.606141 1 N px 7 -0.514841 1 N px
Vector 40 Occ=0.000000D+00 E= 2.797194D+00
MO Center= 1.2D-01, 2.0D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.054634 1 N s 31 -3.940282 2 H s
41 -3.940584 3 H s 51 -3.940661 4 H s
14 -3.700924 1 N s 13 1.851132 1 N pz
12 1.313089 1 N py 32 1.117969 2 H s
42 1.117982 3 H s 52 1.118019 4 H s
Vector 41 Occ=0.000000D+00 E= 3.691899D+00
MO Center= -1.9D-01, 1.3D-01, 1.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.969767 3 H s 51 -0.917747 4 H s
45 -0.770221 3 H py 25 0.737109 1 N dxy
42 -0.719482 3 H s 52 0.680947 4 H s
56 0.671714 4 H pz 12 -0.655650 1 N py
27 -0.548504 1 N dyy 26 -0.510984 1 N dxz
Vector 42 Occ=0.000000D+00 E= 3.691962D+00
MO Center= 2.7D-01, 7.7D-04, 4.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.090180 2 H s 34 -0.850148 2 H px
32 -0.808469 2 H s 24 -0.777770 1 N dxx
11 -0.749634 1 N px 51 -0.590015 4 H s
41 -0.499997 3 H s 27 0.436546 1 N dyy
52 0.437699 4 H s 28 -0.432779 1 N dyz
Vector 43 Occ=0.000000D+00 E= 3.735597D+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 0.596333 2 H py 44 -0.597080 3 H px
54 0.597033 4 H px 38 -0.462552 2 H py
47 0.463085 3 H px 57 -0.463059 4 H px
36 -0.423038 2 H pz 55 -0.420456 4 H py
46 0.383734 3 H pz 39 0.328120 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.806698D+00
MO Center= 7.4D-02, 1.2D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.360954 1 N s 31 -2.016411 2 H s
41 -2.016353 3 H s 51 -2.016687 4 H s
13 1.172118 1 N pz 12 0.831141 1 N py
6 0.652993 1 N s 28 -0.617435 1 N dyz
37 0.606576 2 H px 58 -0.572370 4 H py
Vector 45 Occ=0.000000D+00 E= 3.820669D+00
MO Center= 2.9D-01, 1.2D-01, 6.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.739501 2 H pz 46 -0.643836 3 H pz
11 -0.612476 1 N px 26 -0.562695 1 N dxz
55 -0.511723 4 H py 35 0.457845 2 H py
31 0.448860 2 H s 28 0.418098 1 N dyz
39 -0.357792 2 H pz 25 -0.311269 1 N dxy
Vector 46 Occ=0.000000D+00 E= 3.820697D+00
MO Center= -1.5D-01, 1.1D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.602004 3 H px 54 -0.584080 4 H px
55 -0.552971 4 H py 25 -0.518718 1 N dxy
12 -0.514061 1 N py 46 0.465336 3 H pz
35 0.421374 2 H py 51 -0.413297 4 H s
13 0.396692 1 N pz 58 0.365206 4 H py
Vector 47 Occ=0.000000D+00 E= 3.873216D+00
MO Center= -6.9D-02, 2.1D-01, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.218790 1 N px 31 -1.067080 2 H s
44 0.733045 3 H px 51 0.723801 4 H s
54 0.674724 4 H px 36 -0.533073 2 H pz
47 -0.527870 3 H px 39 0.508543 2 H pz
13 -0.505344 1 N pz 59 -0.483731 4 H pz
Vector 48 Occ=0.000000D+00 E= 3.873221D+00
MO Center= 2.2D-01, 4.2D-02, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.105773 1 N py 41 -1.034144 3 H s
51 0.814566 4 H s 35 0.743156 2 H py
13 -0.675691 1 N pz 55 0.596674 4 H py
38 -0.576353 2 H py 46 -0.571671 3 H pz
48 0.505601 3 H py 49 0.502445 3 H pz
Vector 49 Occ=0.000000D+00 E= 4.076837D+00
MO Center= 4.4D-02, 7.2D-02, 1.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.650885 1 N s 31 -1.539663 2 H s
41 -1.539965 3 H s 51 -1.539956 4 H s
14 1.285823 1 N s 37 1.108514 2 H px
48 0.974084 3 H py 32 -0.897127 2 H s
42 -0.896790 3 H s 52 -0.896797 4 H s
Vector 50 Occ=0.000000D+00 E= 4.544151D+00
MO Center= 8.3D-03, 1.4D-02, 1.9D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.746351 2 H s 41 1.745852 3 H s
51 1.745917 4 H s 6 -1.464268 1 N s
9 -1.419791 1 N pz 14 1.267517 1 N s
24 -1.116182 1 N dxx 8 -1.007085 1 N py
27 -0.976898 1 N dyy 5 0.824524 1 N pz
Vector 51 Occ=0.000000D+00 E= 4.963707D+00
MO Center= -6.6D-02, -4.0D-02, -3.6D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.525957 2 H s 7 -2.055431 1 N px
41 -1.557449 3 H s 24 -1.347787 1 N dxx
11 -1.306480 1 N px 37 -1.148739 2 H px
3 1.032836 1 N px 51 -0.967218 4 H s
27 0.938671 1 N dyy 28 -0.789715 1 N dyz
Vector 52 Occ=0.000000D+00 E= 4.963747D+00
MO Center= 1.9D-02, -3.8D-02, -7.4D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.357273 4 H s 41 -2.016657 3 H s
8 1.721308 1 N py 25 -1.440486 1 N dxy
9 -1.341178 1 N pz 12 1.094098 1 N py
26 1.042711 1 N dxz 19 1.032871 1 N dxy
59 -0.992497 4 H pz 48 0.916857 3 H py
Vector 53 Occ=0.000000D+00 E= 5.095093D+00
MO Center= -4.2D-02, -8.3D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.988952 2 H s 51 -1.621417 4 H s
11 -1.522483 1 N px 19 1.193068 1 N dxy
7 -1.185571 1 N px 26 -1.162996 1 N dxz
25 -1.001880 1 N dxy 20 0.944308 1 N dxz
29 0.837140 1 N dzz 24 -0.800436 1 N dxx
Vector 54 Occ=0.000000D+00 E= 5.095113D+00
MO Center= -5.3D-02, -7.3D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.084019 3 H s 12 -1.430368 1 N py
51 -1.359810 4 H s 8 -1.113673 1 N py
20 -1.111878 1 N dxz 27 -1.098806 1 N dyy
28 -0.852840 1 N dyz 29 0.807319 1 N dzz
13 0.774363 1 N pz 22 0.727962 1 N dyz
Vector 55 Occ=0.000000D+00 E= 5.192508D+00
MO Center= -1.3D-02, -2.1D-02, -2.9D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.287734 1 N s 22 1.378578 1 N dyz
28 -0.911915 1 N dyz 20 0.842463 1 N dxz
19 0.597500 1 N dxy 26 -0.557277 1 N dxz
31 -0.551297 2 H s 41 -0.550968 3 H s
51 -0.550998 4 H s 59 0.473857 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.862591D+00
MO Center= -1.5D-01, 5.5D-02, 5.9D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.868579 1 N py 19 -0.807567 1 N dxy
21 0.711483 1 N dyy 45 0.699551 3 H py
23 -0.678818 1 N dzz 56 -0.633272 4 H pz
9 -0.601434 1 N pz 20 0.557126 1 N dxz
22 0.470577 1 N dyz 12 -0.427487 1 N py
Vector 57 Occ=0.000000D+00 E= 5.862775D+00
MO Center= 1.6D-01, -2.6D-02, -1.8D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996196 1 N px 18 0.960691 1 N dxx
34 0.842814 2 H px 21 -0.531738 1 N dyy
11 -0.490088 1 N px 32 0.486486 2 H s
22 0.444414 1 N dyz 23 -0.428964 1 N dzz
3 -0.420216 1 N px 56 -0.400659 4 H pz
Vector 58 Occ=0.000000D+00 E= 1.266956D+01
MO Center= -4.2D-02, -6.9D-02, -9.7D-02, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.240719 1 N s 10 4.413957 1 N s
23 -3.241756 1 N dzz 18 -3.222246 1 N dxx
21 -3.229815 1 N dyy 24 -2.397340 1 N dxx
27 -2.385294 1 N dyy 29 -2.366259 1 N dzz
2 -1.892465 1 N s 14 -0.725122 1 N s
Vector 59 Occ=0.000000D+00 E= 4.990681D+01
MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.453097 1 N s 10 4.727945 1 N s
2 -4.378802 1 N s 1 2.627274 1 N s
23 -2.508771 1 N dzz 18 -2.488685 1 N dxx
21 -2.496491 1 N dyy 24 -2.407595 1 N dxx
27 -2.395597 1 N dyy 29 -2.376600 1 N dzz
center of mass
--------------
x = -0.02922381 y = -0.04785598 z = -0.06746491
moments of inertia (a.u.)
------------------
6.421879477169 0.633797954708 0.893525507954
0.633797954708 7.071233161081 1.462298728551
0.893525507954 1.462298728551 8.095460525205
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 0.210488 0.105322 0.105322 -0.000156
1 0 1 0 0.344462 0.172482 0.172482 -0.000502
1 0 0 1 0.485594 0.243154 0.243154 -0.000714
2 2 0 0 -4.951965 -4.634759 -4.634759 4.317553
2 1 1 0 -0.424252 0.119421 0.119421 -0.663093
2 1 0 1 -0.598091 0.168367 0.168367 -0.934824
2 0 2 0 -5.386883 -4.512513 -4.512513 3.638144
2 0 1 1 -0.978831 0.275532 0.275532 -1.529894
2 0 0 2 -6.072468 -4.319521 -4.319521 2.566574
Line search:
step= 1.00 grad=-9.4D-07 hess= 6.9D-07 energy= -56.550024 mode=accept
new step= 1.00 predicted energy= -56.550024
--------
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 -0.03788343 -0.06201771 -0.08742896
2 H 1.0000 0.97364150 -0.03647211 -0.05141865
3 H 1.0000 -0.35426734 0.89846196 -0.13898330
4 H 1.0000 -0.35427253 -0.42813174 0.80202690
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9512440602
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0001556798 -0.0005023762 -0.0007138800
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 21.6
Time prior to 1st pass: 21.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257004
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5500236493 -6.85D+01 8.71D-06 5.92D-07 23.6
d= 0,ls=0.0,diis 2 -56.5500236370 1.23D-08 9.99D-06 7.19D-07 25.7
Total DFT energy = -56.550023636997
One electron energy = -99.644698503055
Coulomb energy = 39.136189249568
Exchange-Corr. energy = -7.992758443666
Nuclear repulsion energy = 11.951244060157
Numeric. integr. density = 9.999999183768
Total iterative time = 4.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.472730D+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 0.560300 1 N s 2 0.459131 1 N s
Vector 2 Occ=2.000000D+00 E=-9.568085D-01
MO Center= 2.5D-02, 4.2D-02, 5.9D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.485001 1 N s 10 0.255535 1 N s
2 -0.169606 1 N s 1 -0.109793 1 N s
30 0.092262 2 H s 40 0.092244 3 H s
50 0.092244 4 H s 31 0.077997 2 H s
41 0.077985 3 H s 51 0.077984 4 H s
Vector 3 Occ=2.000000D+00 E=-5.325810D-01
MO Center= 1.9D-01, -8.2D-04, -9.7D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300627 1 N px 31 0.244716 2 H s
3 0.207484 1 N px 11 0.181080 1 N px
30 0.173073 2 H s 41 -0.125265 3 H s
51 -0.119464 4 H s 32 0.098863 2 H s
40 -0.088589 3 H s 9 -0.084161 1 N pz
Vector 4 Occ=2.000000D+00 E=-5.325713D-01
MO Center= -1.5D-01, 6.1D-02, 9.4D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259233 1 N py 51 -0.213607 4 H s
41 0.210261 3 H s 9 -0.185669 1 N pz
4 0.178910 1 N py 12 0.156148 1 N py
50 -0.151066 4 H s 40 0.148696 3 H s
5 -0.128139 1 N pz 13 -0.111839 1 N pz
Vector 5 Occ=2.000000D+00 E=-3.401034D-01
MO Center= -8.0D-02, -1.3D-01, -1.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.284559 1 N pz 13 0.260582 1 N pz
10 -0.234155 1 N s 6 -0.203168 1 N s
8 0.201849 1 N py 5 0.195419 1 N pz
12 0.184843 1 N py 4 0.138619 1 N py
7 0.123341 1 N px 11 0.112947 1 N px
Vector 6 Occ=0.000000D+00 E=-3.072273D-03
MO Center= 1.9D-01, 3.2D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.144860 1 N s 33 -0.767234 2 H s
43 -0.766559 3 H s 53 -0.766664 4 H s
32 -0.288241 2 H s 42 -0.288408 3 H s
52 -0.288256 4 H s 10 -0.261253 1 N s
6 0.250466 1 N s 17 0.170712 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.386844D-02
MO Center= 6.6D-01, 6.0D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.886733 2 H s 43 -2.487473 3 H s
15 -0.535726 1 N px 53 -0.399398 4 H s
16 0.303149 1 N py 32 -0.120045 2 H s
42 0.103343 3 H s 11 0.076645 1 N px
31 -0.069511 2 H s 7 -0.066449 1 N px
Vector 8 Occ=0.000000D+00 E= 3.387405D-02
MO Center= -3.3D-01, -6.5D-02, 8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.102714 4 H s 43 -1.897000 3 H s
33 -1.205666 2 H s 16 0.417682 1 N py
17 -0.393329 1 N pz 15 0.223827 1 N px
52 -0.128866 4 H s 42 0.078851 3 H s
51 -0.074688 4 H s 12 -0.059715 1 N py
Vector 9 Occ=0.000000D+00 E= 1.251238D-01
MO Center= 4.7D-02, 7.7D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.633191 1 N s 17 1.566516 1 N pz
32 -1.456594 2 H s 42 -1.456617 3 H s
52 -1.456186 4 H s 16 1.111538 1 N py
15 0.679259 1 N px 33 -0.497858 2 H s
43 -0.497839 3 H s 53 -0.497464 4 H s
Vector 10 Occ=0.000000D+00 E= 1.551803D-01
MO Center= 1.1D-01, -5.1D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.712727 3 H s 16 2.622360 1 N py
43 -2.160127 3 H s 52 1.604356 4 H s
17 -1.331471 1 N pz 53 1.277381 4 H s
15 -1.220123 1 N px 32 1.108828 2 H s
33 0.883036 2 H s 41 0.288847 3 H s
Vector 11 Occ=0.000000D+00 E= 1.551841D-01
MO Center= -3.8D-01, 7.0D-02, -4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.742942 1 N px 32 -2.492414 2 H s
52 2.206493 4 H s 33 -1.985375 2 H s
53 1.756599 4 H s 17 -1.539715 1 N pz
16 0.494347 1 N py 42 0.286273 3 H s
31 0.265481 2 H s 51 -0.234864 4 H s
Vector 12 Occ=0.000000D+00 E= 1.633195D-01
MO Center= 9.3D-02, 1.5D-01, 2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.945251 1 N s 10 -3.175562 1 N s
33 -1.004732 2 H s 43 -1.005852 3 H s
53 -1.006317 4 H s 6 0.408373 1 N s
24 0.402657 1 N dxx 27 0.403340 1 N dyy
29 0.404493 1 N dzz 17 0.182276 1 N pz
Vector 13 Occ=0.000000D+00 E= 2.244397D-01
MO Center= -4.1D-01, 4.6D-01, 3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.651818 3 H s 53 -2.238356 4 H s
42 -1.803682 3 H s 52 1.522322 4 H s
12 1.170324 1 N py 16 -0.854017 1 N py
13 -0.747148 1 N pz 17 0.545244 1 N pz
41 -0.493888 3 H s 51 0.416888 4 H s
Vector 14 Occ=0.000000D+00 E= 2.244462D-01
MO Center= 6.7D-01, -3.9D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.823508 2 H s 32 -1.919577 2 H s
53 -1.769522 4 H s 11 1.307461 1 N px
52 1.205003 4 H s 43 -1.053387 3 H s
15 -0.954044 1 N px 42 0.717942 3 H s
31 -0.525798 2 H s 13 -0.494766 1 N pz
Vector 15 Occ=0.000000D+00 E= 2.407802D-01
MO Center= 3.5D-03, 5.4D-03, 7.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.454565 1 N s 32 -4.426863 2 H s
42 -4.425283 3 H s 52 -4.425175 4 H s
10 2.826123 1 N s 17 1.425250 1 N pz
16 1.011042 1 N py 13 0.857789 1 N pz
33 -0.645350 2 H s 43 -0.646103 3 H s
Vector 16 Occ=0.000000D+00 E= 5.139651D-01
MO Center= 1.6D-02, 8.4D-02, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.973717 3 H s 52 -2.479617 4 H s
16 -1.401674 1 N py 41 -1.314418 3 H s
51 1.096036 4 H s 17 0.888002 1 N pz
32 -0.493935 2 H s 12 0.421450 1 N py
13 -0.267003 1 N pz 15 0.245127 1 N px
Vector 17 Occ=0.000000D+00 E= 5.139744D-01
MO Center= 7.0D-02, 5.8D-02, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.147944 2 H s 52 -2.002505 4 H s
15 -1.562351 1 N px 31 -1.391769 2 H s
42 -1.146875 3 H s 51 0.884973 4 H s
17 0.601079 1 N pz 41 0.506783 3 H s
11 0.470009 1 N px 58 -0.199851 4 H py
Vector 18 Occ=0.000000D+00 E= 6.075265D-01
MO Center= -1.3D-01, 4.7D-02, 8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.943225 1 N py 51 0.902186 4 H s
41 -0.861464 3 H s 52 -0.731318 4 H s
42 0.698185 3 H s 13 -0.688115 1 N pz
38 -0.543134 2 H py 47 -0.533301 3 H px
57 0.508277 4 H px 16 -0.442345 1 N py
Vector 19 Occ=0.000000D+00 E= 6.075345D-01
MO Center= 1.6D-01, 8.1D-03, -9.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.100816 1 N px 31 -1.018472 2 H s
32 0.824882 2 H s 41 0.544332 3 H s
49 0.541302 3 H pz 58 0.534050 4 H py
15 -0.516212 1 N px 51 0.473781 4 H s
39 -0.460768 2 H pz 42 -0.441848 3 H s
Vector 20 Occ=0.000000D+00 E= 6.336535D-01
MO Center= 1.4D-01, 2.2D-01, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.236646 1 N s 14 4.146049 1 N s
32 -3.250080 2 H s 42 -3.249167 3 H s
52 -3.249098 4 H s 6 -2.026288 1 N s
29 -1.012577 1 N dzz 27 -0.962554 1 N dyy
24 -0.930906 1 N dxx 17 0.824539 1 N pz
Vector 21 Occ=0.000000D+00 E= 6.916646D-01
MO Center= 2.3D-01, 3.7D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.658822 1 N s 14 -4.920558 1 N s
31 -1.793649 2 H s 41 -1.792735 3 H s
51 -1.792709 4 H s 13 1.333043 1 N pz
32 1.027203 2 H s 42 1.027761 3 H s
52 1.027790 4 H s 6 -0.981241 1 N s
Vector 22 Occ=0.000000D+00 E= 7.380126D-01
MO Center= -1.8D-02, -2.5D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.040200 1 N px 12 -2.384379 1 N py
41 1.855944 3 H s 43 -1.807247 3 H s
31 -1.717709 2 H s 33 1.672561 2 H s
42 1.202973 3 H s 15 -1.147702 1 N px
32 -1.114957 2 H s 48 -1.042077 3 H py
Vector 23 Occ=0.000000D+00 E= 7.380147D-01
MO Center= -5.0D-02, -8.5D-02, -5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.453112 1 N pz 12 -2.213309 1 N py
51 -2.063274 4 H s 11 -2.037395 1 N px
53 2.009117 4 H s 52 -1.337710 4 H s
31 1.151111 2 H s 33 -1.120865 2 H s
59 1.073566 4 H pz 17 -0.926434 1 N pz
Vector 24 Occ=0.000000D+00 E= 7.666737D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.847201 1 N s 10 -3.977764 1 N s
6 2.870124 1 N s 24 1.687497 1 N dxx
32 -1.658990 2 H s 42 -1.659080 3 H s
52 -1.659032 4 H s 27 1.634963 1 N dyy
29 1.552016 1 N dzz 13 1.461786 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.528816D-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 0.675804 2 H py 47 -0.676607 3 H px
57 0.676616 4 H px 39 -0.479377 2 H pz
58 -0.476433 4 H py 49 0.434958 3 H pz
48 -0.199449 3 H py 59 0.044487 4 H pz
35 -0.034858 2 H py 44 0.034900 3 H px
Vector 26 Occ=0.000000D+00 E= 9.639271D-01
MO Center= 2.0D-02, 3.4D-02, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.251552 1 N s 13 2.220752 1 N pz
12 1.575265 1 N py 6 -1.562380 1 N s
31 -1.569327 2 H s 41 -1.569168 3 H s
51 -1.569180 4 H s 11 0.962650 1 N px
29 -0.817172 1 N dzz 27 -0.732428 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.051583D+00
MO Center= -3.2D-02, 8.2D-02, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.027014 1 N py 13 -1.423051 1 N pz
41 -1.263947 3 H s 51 1.242792 4 H s
49 0.994023 3 H pz 58 -0.846931 4 H py
38 -0.801784 2 H py 59 -0.590397 4 H pz
39 0.550259 2 H pz 48 0.289973 3 H py
Vector 28 Occ=0.000000D+00 E= 1.051595D+00
MO Center= 1.1D-01, 4.9D-02, 7.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.334961 1 N px 31 -1.447427 2 H s
47 -0.894111 3 H px 57 -0.892942 4 H px
39 0.849341 2 H pz 51 0.741858 4 H s
41 0.705209 3 H s 13 -0.694266 1 N pz
38 0.585063 2 H py 12 -0.448093 1 N py
Vector 29 Occ=0.000000D+00 E= 1.332507D+00
MO Center= -3.1D-01, 2.2D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.632791 3 H s 52 -1.513840 4 H s
48 -1.149711 3 H py 59 0.964571 4 H pz
25 -0.640852 1 N dxy 8 -0.623847 1 N py
16 -0.531414 1 N py 58 -0.468926 4 H py
26 0.450071 1 N dxz 47 0.435263 3 H px
Vector 30 Occ=0.000000D+00 E= 1.332539D+00
MO Center= 4.4D-01, -1.8D-02, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.816420 2 H s 37 -1.375150 2 H px
52 -1.011641 4 H s 42 -0.805779 3 H s
7 -0.710059 1 N px 59 0.645646 4 H pz
15 -0.604940 1 N px 24 0.593465 1 N dxx
48 0.572057 3 H py 28 0.399600 1 N dyz
Vector 31 Occ=0.000000D+00 E= 1.424450D+00
MO Center= 4.4D-02, 7.2D-02, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.164148 1 N s 14 2.740368 1 N s
13 2.395236 1 N pz 31 -2.288915 2 H s
41 -2.288964 3 H s 51 -2.288964 4 H s
32 -1.721936 2 H s 42 -1.721403 3 H s
52 -1.721445 4 H s 12 1.699056 1 N py
Vector 32 Occ=0.000000D+00 E= 1.581002D+00
MO Center= -5.7D-02, -4.3D-03, -1.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.789607 1 N dxz 28 -1.658421 1 N dyz
25 1.196931 1 N dxy 11 0.884245 1 N px
57 -0.688724 4 H px 49 0.680365 3 H pz
47 -0.663675 3 H px 58 0.646000 4 H py
27 0.427155 1 N dyy 39 -0.427487 2 H pz
Vector 33 Occ=0.000000D+00 E= 1.581015D+00
MO Center= 4.1D-02, -2.0D-02, -3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.131821 1 N dxy 26 -1.451625 1 N dxz
38 -0.864506 2 H py 12 0.760814 1 N py
39 0.598975 2 H pz 47 -0.561481 3 H px
13 -0.548551 1 N pz 27 0.550368 1 N dyy
29 -0.543476 1 N dzz 57 0.530494 4 H px
Vector 34 Occ=0.000000D+00 E= 1.639886D+00
MO Center= 7.2D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.764152 1 N s 31 -3.556533 2 H s
41 -3.556328 3 H s 51 -3.556255 4 H s
37 1.945187 2 H px 48 1.909524 3 H py
28 -1.840389 1 N dyz 59 1.840540 4 H pz
13 1.534256 1 N pz 6 1.321607 1 N s
Vector 35 Occ=0.000000D+00 E= 1.830502D+00
MO Center= -3.0D-03, -1.6D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.880660 3 H s 51 -4.575091 4 H s
12 -3.875671 1 N py 13 2.641919 1 N pz
48 -2.036551 3 H py 59 1.770924 4 H pz
27 -1.730081 1 N dyy 29 1.613350 1 N dzz
25 1.382289 1 N dxy 28 -1.132898 1 N dyz
Vector 36 Occ=0.000000D+00 E= 1.830512D+00
MO Center= -1.7D-01, -1.1D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.460536 2 H s 11 -4.421643 1 N px
51 -2.994012 4 H s 41 -2.464416 3 H s
37 -2.439874 2 H px 24 -2.085443 1 N dxx
13 1.426675 1 N pz 59 1.173103 4 H pz
7 -1.158883 1 N px 26 -1.118431 1 N dxz
Vector 37 Occ=0.000000D+00 E= 2.129172D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.009174 1 N s 24 -3.537887 1 N dxx
27 -3.408324 1 N dyy 29 -3.203975 1 N dzz
6 -2.868056 1 N s 31 2.836821 2 H s
41 2.836630 3 H s 51 2.836622 4 H s
13 -1.320050 1 N pz 37 -1.170623 2 H px
Vector 38 Occ=0.000000D+00 E= 2.651198D+00
MO Center= -2.8D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.315635 3 H s 51 -1.910663 4 H s
40 -1.299724 3 H s 42 -1.240507 3 H s
50 1.072432 4 H s 52 1.023576 4 H s
48 -0.567040 3 H py 12 -0.543732 1 N py
8 -0.461694 1 N py 59 0.438207 4 H pz
Vector 39 Occ=0.000000D+00 E= 2.651214D+00
MO Center= 4.0D-01, -7.0D-02, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.440052 2 H s 51 -1.570425 4 H s
30 -1.369614 2 H s 32 -1.307289 2 H s
50 0.881549 4 H s 41 -0.869131 3 H s
52 0.841305 4 H s 37 -0.633826 2 H px
11 -0.604579 1 N px 7 -0.513511 1 N px
Vector 40 Occ=0.000000D+00 E= 2.797189D+00
MO Center= 1.2D-01, 2.0D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.054607 1 N s 31 -3.940278 2 H s
41 -3.940602 3 H s 51 -3.940682 4 H s
14 -3.700918 1 N s 13 1.851143 1 N pz
12 1.313096 1 N py 32 1.117963 2 H s
42 1.117987 3 H s 52 1.118026 4 H s
Vector 41 Occ=0.000000D+00 E= 3.691882D+00
MO Center= -1.9D-01, 1.3D-01, 1.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.970059 3 H s 51 -0.917389 4 H s
45 -0.770400 3 H py 25 0.737131 1 N dxy
42 -0.719723 3 H s 52 0.680705 4 H s
56 0.671462 4 H pz 12 -0.655715 1 N py
27 -0.548761 1 N dyy 26 -0.510850 1 N dxz
Vector 42 Occ=0.000000D+00 E= 3.691945D+00
MO Center= 2.7D-01, 5.3D-04, 4.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.090144 2 H s 34 -0.850128 2 H px
32 -0.808470 2 H s 24 -0.777736 1 N dxx
11 -0.749600 1 N px 51 -0.590552 4 H s
41 -0.499408 3 H s 27 0.436206 1 N dyy
52 0.438119 4 H s 28 -0.432965 1 N dyz
Vector 43 Occ=0.000000D+00 E= 3.735595D+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 0.596338 2 H py 44 -0.597075 3 H px
54 0.597027 4 H px 38 -0.462555 2 H py
47 0.463082 3 H px 57 -0.463056 4 H px
36 -0.423041 2 H pz 55 -0.420457 4 H py
46 0.383734 3 H pz 39 0.328122 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.806692D+00
MO Center= 7.4D-02, 1.2D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.360954 1 N s 31 -2.016390 2 H s
41 -2.016393 3 H s 51 -2.016735 4 H s
13 1.172137 1 N pz 12 0.831148 1 N py
6 0.653012 1 N s 28 -0.617425 1 N dyz
37 0.606588 2 H px 58 -0.572361 4 H py
Vector 45 Occ=0.000000D+00 E= 3.820665D+00
MO Center= 2.9D-01, 1.2D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.739078 2 H pz 46 -0.642810 3 H pz
11 -0.612613 1 N px 26 -0.562048 1 N dxz
55 -0.513015 4 H py 35 0.458771 2 H py
31 0.449030 2 H s 28 0.417887 1 N dyz
39 -0.357985 2 H pz 25 -0.312424 1 N dxy
Vector 46 Occ=0.000000D+00 E= 3.820694D+00
MO Center= -1.5D-01, 1.2D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.602014 3 H px 54 -0.584418 4 H px
55 -0.551765 4 H py 25 -0.518053 1 N dxy
12 -0.514421 1 N py 46 0.466756 3 H pz
35 0.420365 2 H py 51 -0.412779 4 H s
13 0.396320 1 N pz 58 0.364971 4 H py
Vector 47 Occ=0.000000D+00 E= 3.873212D+00
MO Center= -6.3D-02, 2.2D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.206881 1 N px 31 -1.056685 2 H s
51 0.758327 4 H s 44 0.732247 3 H px
54 0.661725 4 H px 36 -0.549563 2 H pz
13 -0.534066 1 N pz 47 -0.530599 3 H px
39 0.519948 2 H pz 59 -0.504545 4 H pz
Vector 48 Occ=0.000000D+00 E= 3.873216D+00
MO Center= 2.2D-01, 3.3D-02, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.106199 1 N py 41 -1.048082 3 H s
51 0.782589 4 H s 35 0.749705 2 H py
13 -0.653265 1 N pz 55 0.601524 4 H py
38 -0.584553 2 H py 46 -0.559052 3 H pz
48 0.519426 3 H py 49 0.493872 3 H pz
Vector 49 Occ=0.000000D+00 E= 4.076814D+00
MO Center= 4.4D-02, 7.2D-02, 1.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.650884 1 N s 31 -1.539715 2 H s
41 -1.540015 3 H s 51 -1.540005 4 H s
14 1.285802 1 N s 37 1.108532 2 H px
48 0.974102 3 H py 32 -0.897112 2 H s
42 -0.896776 3 H s 52 -0.896784 4 H s
Vector 50 Occ=0.000000D+00 E= 4.544125D+00
MO Center= 8.3D-03, 1.4D-02, 1.9D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.746311 2 H s 41 1.745812 3 H s
51 1.745878 4 H s 6 -1.464263 1 N s
9 -1.419767 1 N pz 14 1.267556 1 N s
24 -1.116178 1 N dxx 8 -1.007068 1 N py
27 -0.976893 1 N dyy 5 0.824504 1 N pz
Vector 51 Occ=0.000000D+00 E= 4.963670D+00
MO Center= -6.6D-02, -4.0D-02, -3.6D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.526042 2 H s 7 -2.055495 1 N px
41 -1.556924 3 H s 24 -1.347835 1 N dxx
11 -1.306524 1 N px 37 -1.148778 2 H px
3 1.032864 1 N px 51 -0.967829 4 H s
27 0.938484 1 N dyy 28 -0.789901 1 N dyz
Vector 52 Occ=0.000000D+00 E= 4.963711D+00
MO Center= 1.9D-02, -3.8D-02, -7.4D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.357021 4 H s 41 -2.017061 3 H s
8 1.721473 1 N py 25 -1.440561 1 N dxy
9 -1.341063 1 N pz 12 1.094207 1 N py
26 1.042723 1 N dxz 19 1.032826 1 N dxy
59 -0.992395 4 H pz 48 0.917028 3 H py
Vector 53 Occ=0.000000D+00 E= 5.095055D+00
MO Center= -4.2D-02, -8.3D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.988878 2 H s 51 -1.621609 4 H s
11 -1.522426 1 N px 19 1.193148 1 N dxy
7 -1.185526 1 N px 26 -1.162914 1 N dxz
25 -1.001883 1 N dxy 20 0.944163 1 N dxz
29 0.837253 1 N dzz 24 -0.800409 1 N dxx
Vector 54 Occ=0.000000D+00 E= 5.095075D+00
MO Center= -5.3D-02, -7.3D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.084086 3 H s 12 -1.430359 1 N py
51 -1.359612 4 H s 8 -1.113665 1 N py
20 -1.111996 1 N dxz 27 -1.098811 1 N dyy
28 -0.852871 1 N dyz 29 0.807217 1 N dzz
13 0.774269 1 N pz 22 0.728049 1 N dyz
Vector 55 Occ=0.000000D+00 E= 5.192473D+00
MO Center= -1.3D-02, -2.1D-02, -2.9D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.287743 1 N s 22 1.378573 1 N dyz
28 -0.911912 1 N dyz 20 0.842460 1 N dxz
19 0.597499 1 N dxy 26 -0.557275 1 N dxz
31 -0.551287 2 H s 41 -0.550958 3 H s
51 -0.550987 4 H s 59 0.473858 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.862559D+00
MO Center= -1.5D-01, 5.5D-02, 5.9D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.868592 1 N py 19 -0.807570 1 N dxy
21 0.711499 1 N dyy 45 0.699570 3 H py
23 -0.678800 1 N dzz 56 -0.633263 4 H pz
9 -0.601428 1 N pz 20 0.557112 1 N dxz
22 0.470559 1 N dyz 12 -0.427484 1 N py
Vector 57 Occ=0.000000D+00 E= 5.862743D+00
MO Center= 1.6D-01, -2.6D-02, -1.8D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996201 1 N px 18 0.960685 1 N dxx
34 0.842819 2 H px 21 -0.531712 1 N dyy
11 -0.490081 1 N px 32 0.486491 2 H s
22 0.444428 1 N dyz 23 -0.428986 1 N dzz
3 -0.420216 1 N px 56 -0.400684 4 H pz
Vector 58 Occ=0.000000D+00 E= 1.266951D+01
MO Center= -4.2D-02, -6.9D-02, -9.7D-02, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.240717 1 N s 10 4.413950 1 N s
23 -3.241755 1 N dzz 18 -3.222245 1 N dxx
21 -3.229814 1 N dyy 24 -2.397338 1 N dxx
27 -2.385292 1 N dyy 29 -2.366257 1 N dzz
2 -1.892463 1 N s 14 -0.725120 1 N s
Vector 59 Occ=0.000000D+00 E= 4.990675D+01
MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.453100 1 N s 10 4.727947 1 N s
2 -4.378803 1 N s 1 2.627274 1 N s
23 -2.508772 1 N dzz 18 -2.488686 1 N dxx
21 -2.496493 1 N dyy 24 -2.407597 1 N dxx
27 -2.395599 1 N dyy 29 -2.376602 1 N dzz
center of mass
--------------
x = -0.02922381 y = -0.04785598 z = -0.06746491
moments of inertia (a.u.)
------------------
6.421879477169 0.633797954708 0.893525507954
0.633797954708 7.071233161081 1.462298728551
0.893525507954 1.462298728551 8.095460525205
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 0.210503 0.105330 0.105330 -0.000156
1 0 1 0 0.344492 0.172497 0.172497 -0.000502
1 0 0 1 0.485635 0.243174 0.243174 -0.000714
2 2 0 0 -4.951753 -4.634653 -4.634653 4.317553
2 1 1 0 -0.424246 0.119424 0.119424 -0.663093
2 1 0 1 -0.598082 0.168371 0.168371 -0.934824
2 0 2 0 -5.386671 -4.512408 -4.512408 3.638144
2 0 1 1 -0.978819 0.275538 0.275538 -1.529894
2 0 0 2 -6.072247 -4.319411 -4.319411 2.566574
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.000003 -0.000110 -0.000192
2 H 1.839916 -0.068922 -0.097167 0.000030 0.000020 0.000037
3 H -0.669468 1.697847 -0.262640 -0.000007 0.000108 0.000030
4 H -0.669478 -0.809052 1.515611 -0.000026 -0.000017 0.000125
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 1.71 |
----------------------------------------
| WALL | 0.01 | 1.71 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -56.55002364 -2.3D-07 0.00013 0.00005 0.00046 0.00083 30.6
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 1.01249 0.00003
2 Stretch 1 3 1.01256 0.00010
3 Stretch 1 4 1.01256 0.00013
4 Bend 2 1 3 106.86037 -0.00000
5 Bend 2 1 4 106.86086 -0.00000
6 Bend 3 1 4 106.86205 -0.00000
7 Torsion 2 1 3 4 -114.11391 0.00001
8 Torsion 2 1 4 3 114.11358 -0.00001
9 Torsion 3 1 2 4 114.11471 -0.00001
10 Torsion 2 4 1 3 -114.11358 0.00001
11 Torsion 3 2 1 4 -114.11471 0.00001
12 Torsion 2 3 1 4 114.11391 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -56.55002364 -2.3D-07 0.00013 0.00005 0.00046 0.00083 30.6
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 1.01249 0.00003
2 Stretch 1 3 1.01256 0.00010
3 Stretch 1 4 1.01256 0.00013
4 Bend 2 1 3 106.86037 -0.00000
5 Bend 2 1 4 106.86086 -0.00000
6 Bend 3 1 4 106.86205 -0.00000
7 Torsion 2 1 3 4 -114.11391 0.00001
8 Torsion 2 1 4 3 114.11358 -0.00001
9 Torsion 3 1 2 4 114.11471 -0.00001
10 Torsion 2 4 1 3 -114.11358 0.00001
11 Torsion 3 2 1 4 -114.11471 0.00001
12 Torsion 2 3 1 4 114.11391 -0.00001
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 -0.03788343 -0.06201771 -0.08742896
2 H 1.0000 0.97364150 -0.03647211 -0.05141865
3 H 1.0000 -0.35426734 0.89846196 -0.13898330
4 H 1.0000 -0.35427253 -0.42813174 0.80202690
Atomic Mass
-----------
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 11.9512440602
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0001556798 -0.0005023762 -0.0007138800
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 1.01249 0.00045
2 Stretch 1 3 1.01256 0.00051
3 Stretch 1 4 1.01256 0.00052
4 Bend 2 1 3 106.86037 0.00433
5 Bend 2 1 4 106.86086 0.00509
6 Bend 3 1 4 106.86205 0.00667
7 Torsion 2 1 3 4 -114.11391 -0.01097
8 Torsion 2 1 4 3 114.11358 0.01045
9 Torsion 3 1 2 4 114.11471 0.01204
10 Torsion 2 4 1 3 -114.11358 -0.01045
11 Torsion 3 2 1 4 -114.11471 -0.01204
12 Torsion 2 3 1 4 114.11391 0.01097
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 N | 1.91332 | 1.01249
3 H | 1 N | 1.91346 | 1.01256
4 H | 1 N | 1.91346 | 1.01256
------------------------------------------------------------------------------
number of included internuclear distances: 3
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 N | 3 H | 106.86
2 H | 1 N | 4 H | 106.86
3 H | 1 N | 4 H | 106.86
------------------------------------------------------------------------------
number of included internuclear angles: 3
==============================================================================
Task times cpu: 30.4s wall: 30.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 30.5
Time prior to 1st pass: 30.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257004
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.5500236219 -6.85D+01 1.10D-05 8.76D-07 32.5
d= 0,ls=0.0,diis 2 -56.5500236034 1.85D-08 1.22D-05 1.07D-06 34.6
d= 0,ls=0.0,diis 3 -56.5500235809 2.25D-08 6.41D-06 1.30D-06 36.7
Total DFT energy = -56.550023580858
One electron energy = -99.648688198459
Coulomb energy = 39.140704349053
Exchange-Corr. energy = -7.993283791609
Nuclear repulsion energy = 11.951244060157
Numeric. integr. density = 9.999999183703
Total iterative time = 6.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.472690D+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 0.560299 1 N s 2 0.459131 1 N s
Vector 2 Occ=2.000000D+00 E=-9.566736D-01
MO Center= 2.5D-02, 4.2D-02, 5.9D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.484943 1 N s 10 0.255526 1 N s
2 -0.169596 1 N s 1 -0.109785 1 N s
30 0.092267 2 H s 40 0.092249 3 H s
50 0.092249 4 H s 31 0.078012 2 H s
41 0.077999 3 H s 51 0.077999 4 H s
Vector 3 Occ=2.000000D+00 E=-5.324677D-01
MO Center= 1.9D-01, -6.8D-04, -9.8D-03, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.300587 1 N px 31 0.244745 2 H s
3 0.207453 1 N px 11 0.181076 1 N px
30 0.173080 2 H s 41 -0.125371 3 H s
51 -0.119387 4 H s 32 0.098897 2 H s
40 -0.088657 3 H s 9 -0.084070 1 N pz
Vector 4 Occ=2.000000D+00 E=-5.324579D-01
MO Center= -1.5D-01, 6.1D-02, 9.4D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.259171 1 N py 51 -0.213684 4 H s
41 0.210233 3 H s 9 -0.185682 1 N pz
4 0.178864 1 N py 12 0.156129 1 N py
50 -0.151109 4 H s 40 0.148665 3 H s
5 -0.128146 1 N pz 13 -0.111859 1 N pz
Vector 5 Occ=2.000000D+00 E=-3.399670D-01
MO Center= -8.0D-02, -1.3D-01, -1.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.284525 1 N pz 13 0.260600 1 N pz
10 -0.234160 1 N s 6 -0.203169 1 N s
8 0.201826 1 N py 5 0.195391 1 N pz
12 0.184856 1 N py 4 0.138599 1 N py
7 0.123327 1 N px 11 0.112954 1 N px
Vector 6 Occ=0.000000D+00 E=-3.064698D-03
MO Center= 1.9D-01, 3.2D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.144865 1 N s 33 -0.767266 2 H s
43 -0.766589 3 H s 53 -0.766693 4 H s
32 -0.288191 2 H s 42 -0.288358 3 H s
52 -0.288206 4 H s 10 -0.261236 1 N s
6 0.250411 1 N s 17 0.170686 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.387464D-02
MO Center= 6.6D-01, 6.0D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.888162 2 H s 43 -2.485404 3 H s
15 -0.536015 1 N px 53 -0.402899 4 H s
16 0.302700 1 N py 32 -0.120107 2 H s
42 0.103259 3 H s 11 0.076677 1 N px
31 -0.069569 2 H s 7 -0.066465 1 N px
Vector 8 Occ=0.000000D+00 E= 3.388026D-02
MO Center= -3.3D-01, -6.4D-02, 8.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.102345 4 H s 43 -1.899846 3 H s
33 -1.202450 2 H s 16 0.418051 1 N py
17 -0.393337 1 N pz 15 0.223240 1 N px
52 -0.128854 4 H s 42 0.078972 3 H s
51 -0.074704 4 H s 12 -0.059761 1 N py
Vector 9 Occ=0.000000D+00 E= 1.251351D-01
MO Center= 4.7D-02, 7.7D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.634106 1 N s 17 1.566670 1 N pz
32 -1.456986 2 H s 42 -1.457010 3 H s
52 -1.456580 4 H s 16 1.111646 1 N py
15 0.679325 1 N px 33 -0.497893 2 H s
43 -0.497874 3 H s 53 -0.497500 4 H s
Vector 10 Occ=0.000000D+00 E= 1.551899D-01
MO Center= 1.2D-01, -5.1D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -2.711694 3 H s 16 2.624145 1 N py
43 -2.159633 3 H s 52 1.611695 4 H s
17 -1.336691 1 N pz 53 1.283420 4 H s
15 -1.211005 1 N px 32 1.100458 2 H s
33 0.876501 2 H s 41 0.288875 3 H s
Vector 11 Occ=0.000000D+00 E= 1.551938D-01
MO Center= -3.8D-01, 6.9D-02, -4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.747162 1 N px 32 -2.496058 2 H s
52 2.201063 4 H s 33 -1.988576 2 H s
53 1.752542 4 H s 17 -1.535335 1 N pz
16 0.485596 1 N py 42 0.295342 3 H s
31 0.265995 2 H s 43 0.234916 3 H s
Vector 12 Occ=0.000000D+00 E= 1.633471D-01
MO Center= 9.3D-02, 1.5D-01, 2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.946284 1 N s 10 -3.175777 1 N s
33 -1.004787 2 H s 43 -1.005904 3 H s
53 -1.006368 4 H s 6 0.408526 1 N s
24 0.402718 1 N dxx 27 0.403402 1 N dyy
29 0.404556 1 N dzz 17 0.182424 1 N pz
Vector 13 Occ=0.000000D+00 E= 2.244767D-01
MO Center= -4.1D-01, 4.7D-01, 3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.653285 3 H s 53 -2.235423 4 H s
42 -1.805348 3 H s 52 1.520887 4 H s
12 1.170626 1 N py 16 -0.853838 1 N py
13 -0.746462 1 N pz 17 0.544489 1 N pz
41 -0.494133 3 H s 33 -0.417881 2 H s
Vector 14 Occ=0.000000D+00 E= 2.244832D-01
MO Center= 6.7D-01, -4.1D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.822661 2 H s 32 -1.919717 2 H s
53 -1.772912 4 H s 11 1.307320 1 N px
52 1.207744 4 H s 43 -1.049156 3 H s
15 -0.953495 1 N px 42 0.715318 3 H s
31 -0.525612 2 H s 13 -0.495997 1 N pz
Vector 15 Occ=0.000000D+00 E= 2.407940D-01
MO Center= 3.5D-03, 5.4D-03, 7.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.454090 1 N s 32 -4.426898 2 H s
42 -4.425323 3 H s 52 -4.425215 4 H s
10 2.826569 1 N s 17 1.425126 1 N pz
16 1.010954 1 N py 13 0.857921 1 N pz
33 -0.645245 2 H s 43 -0.645992 3 H s
Vector 16 Occ=0.000000D+00 E= 5.140031D-01
MO Center= 1.6D-02, 8.4D-02, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.973975 3 H s 52 -2.478520 4 H s
16 -1.401723 1 N py 41 -1.314718 3 H s
51 1.095707 4 H s 17 0.887736 1 N pz
32 -0.495289 2 H s 12 0.421624 1 N py
13 -0.267024 1 N pz 15 0.245819 1 N px
Vector 17 Occ=0.000000D+00 E= 5.140124D-01
MO Center= 7.0D-02, 5.8D-02, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.147463 2 H s 52 -2.003433 4 H s
15 -1.562244 1 N px 31 -1.391752 2 H s
42 -1.145458 3 H s 51 0.885509 4 H s
17 0.601472 1 N pz 41 0.506229 3 H s
11 0.470153 1 N px 58 -0.199866 4 H py
Vector 18 Occ=0.000000D+00 E= 6.075676D-01
MO Center= -1.3D-01, 4.7D-02, 8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.943327 1 N py 51 0.902261 4 H s
41 -0.861555 3 H s 52 -0.731332 4 H s
42 0.698215 3 H s 13 -0.688180 1 N pz
38 -0.543139 2 H py 47 -0.533314 3 H px
57 0.508303 4 H px 16 -0.442399 1 N py
Vector 19 Occ=0.000000D+00 E= 6.075756D-01
MO Center= 1.6D-01, 8.1D-03, -9.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.100929 1 N px 31 -1.018567 2 H s
32 0.824906 2 H s 41 0.544365 3 H s
49 0.541318 3 H pz 58 0.534072 4 H py
15 -0.516272 1 N px 51 0.473844 4 H s
39 -0.460786 2 H pz 42 -0.441845 3 H s
Vector 20 Occ=0.000000D+00 E= 6.336924D-01
MO Center= 1.4D-01, 2.2D-01, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.236403 1 N s 14 4.146116 1 N s
32 -3.250028 2 H s 42 -3.249116 3 H s
52 -3.249047 4 H s 6 -2.026187 1 N s
29 -1.012562 1 N dzz 27 -0.962541 1 N dyy
24 -0.930895 1 N dxx 17 0.824549 1 N pz
Vector 21 Occ=0.000000D+00 E= 6.917108D-01
MO Center= 2.3D-01, 3.7D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.660579 1 N s 14 -4.921667 1 N s
31 -1.793638 2 H s 41 -1.792723 3 H s
51 -1.792696 4 H s 13 1.332771 1 N pz
32 1.027399 2 H s 42 1.027959 3 H s
52 1.027987 4 H s 6 -0.982027 1 N s
Vector 22 Occ=0.000000D+00 E= 7.380791D-01
MO Center= -1.8D-02, -2.5D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.037554 1 N px 12 -2.387266 1 N py
41 1.857187 3 H s 43 -1.808286 3 H s
31 -1.716261 2 H s 33 1.670994 2 H s
42 1.203847 3 H s 15 -1.146581 1 N px
32 -1.114075 2 H s 48 -1.042836 3 H py
Vector 23 Occ=0.000000D+00 E= 7.380811D-01
MO Center= -5.0D-02, -8.6D-02, -5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.452633 1 N pz 12 -2.210210 1 N py
51 -2.063156 4 H s 11 -2.041356 1 N px
53 2.008812 4 H s 52 -1.337708 4 H s
31 1.153380 2 H s 33 -1.122970 2 H s
59 1.073612 4 H pz 17 -0.926153 1 N pz
Vector 24 Occ=0.000000D+00 E= 7.667367D-01
MO Center= -2.7D-01, -4.4D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.845700 1 N s 10 -3.976404 1 N s
6 2.870143 1 N s 24 1.687572 1 N dxx
32 -1.658636 2 H s 42 -1.658724 3 H s
52 -1.658676 4 H s 27 1.635033 1 N dyy
29 1.552080 1 N dzz 13 1.462046 1 N pz
Vector 25 Occ=0.000000D+00 E= 9.529074D-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 0.675806 2 H py 47 -0.676609 3 H px
57 0.676618 4 H px 39 -0.479378 2 H pz
58 -0.476434 4 H py 49 0.434959 3 H pz
48 -0.199450 3 H py 59 0.044488 4 H pz
35 -0.034860 2 H py 44 0.034902 3 H px
Vector 26 Occ=0.000000D+00 E= 9.639685D-01
MO Center= 2.0D-02, 3.4D-02, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.251393 1 N s 13 2.220920 1 N pz
12 1.575384 1 N py 6 -1.562196 1 N s
31 -1.569377 2 H s 41 -1.569220 3 H s
51 -1.569232 4 H s 11 0.962722 1 N px
29 -0.817043 1 N dzz 27 -0.732322 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.051613D+00
MO Center= -3.2D-02, 8.2D-02, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.027069 1 N py 13 -1.422978 1 N pz
41 -1.264033 3 H s 51 1.242717 4 H s
49 0.994020 3 H pz 58 -0.846968 4 H py
38 -0.801870 2 H py 59 -0.590295 4 H pz
39 0.550180 2 H pz 48 0.289960 3 H py
Vector 28 Occ=0.000000D+00 E= 1.051625D+00
MO Center= 1.1D-01, 4.9D-02, 7.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.334964 1 N px 31 -1.447434 2 H s
47 -0.894140 3 H px 57 -0.892962 4 H px
39 0.849389 2 H pz 51 0.742000 4 H s
41 0.705073 3 H s 13 -0.694425 1 N pz
38 0.584965 2 H py 12 -0.447868 1 N py
Vector 29 Occ=0.000000D+00 E= 1.332569D+00
MO Center= -3.1D-01, 2.2D-01, 2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.632910 3 H s 52 -1.513455 4 H s
48 -1.149867 3 H py 59 0.964394 4 H pz
25 -0.640808 1 N dxy 8 -0.623937 1 N py
16 -0.531440 1 N py 58 -0.468807 4 H py
26 0.450016 1 N dxz 47 0.435297 3 H px
Vector 30 Occ=0.000000D+00 E= 1.332601D+00
MO Center= 4.4D-01, -1.8D-02, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.816268 2 H s 37 -1.375109 2 H px
52 -1.012000 4 H s 42 -0.805265 3 H s
7 -0.710116 1 N px 59 0.645921 4 H pz
15 -0.604930 1 N px 24 0.593459 1 N dxx
48 0.571729 3 H py 28 0.399630 1 N dyz
Vector 31 Occ=0.000000D+00 E= 1.424512D+00
MO Center= 4.4D-02, 7.2D-02, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.164026 1 N s 14 2.740120 1 N s
13 2.395097 1 N pz 31 -2.288903 2 H s
41 -2.288952 3 H s 51 -2.288951 4 H s
32 -1.721829 2 H s 42 -1.721298 3 H s
52 -1.721340 4 H s 12 1.698958 1 N py
Vector 32 Occ=0.000000D+00 E= 1.581087D+00
MO Center= -5.7D-02, -4.3D-03, -1.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.789557 1 N dxz 28 -1.658437 1 N dyz
25 1.196999 1 N dxy 11 0.884131 1 N px
57 -0.688679 4 H px 49 0.680348 3 H pz
47 -0.663667 3 H px 58 0.645978 4 H py
27 0.427200 1 N dyy 39 -0.427470 2 H pz
Vector 33 Occ=0.000000D+00 E= 1.581099D+00
MO Center= 4.1D-02, -2.0D-02, -3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.131829 1 N dxy 26 -1.451717 1 N dxz
38 -0.864466 2 H py 12 0.760722 1 N py
39 0.598967 2 H pz 47 -0.561443 3 H px
13 -0.548471 1 N pz 27 0.550328 1 N dyy
29 -0.543445 1 N dzz 57 0.530501 4 H px
Vector 34 Occ=0.000000D+00 E= 1.639968D+00
MO Center= 7.2D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.763759 1 N s 31 -3.556428 2 H s
41 -3.556223 3 H s 51 -3.556151 4 H s
37 1.945117 2 H px 48 1.909459 3 H py
28 -1.840420 1 N dyz 59 1.840482 4 H pz
13 1.534151 1 N pz 6 1.321601 1 N s
Vector 35 Occ=0.000000D+00 E= 1.830610D+00
MO Center= -3.0D-03, -1.6D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.879541 3 H s 51 -4.576506 4 H s
12 -3.875296 1 N py 13 2.642544 1 N pz
48 -2.036029 3 H py 59 1.771455 4 H pz
27 -1.729602 1 N dyy 29 1.613839 1 N dzz
25 1.381944 1 N dxy 28 -1.133218 1 N dyz
Vector 36 Occ=0.000000D+00 E= 1.830619D+00
MO Center= -1.7D-01, -1.1D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.460706 2 H s 11 -4.421696 1 N px
51 -2.991903 4 H s 41 -2.466697 3 H s
37 -2.439920 2 H px 24 -2.085496 1 N dxx
13 1.425428 1 N pz 59 1.172272 4 H pz
7 -1.158975 1 N px 26 -1.118044 1 N dxz
Vector 37 Occ=0.000000D+00 E= 2.129304D+00
MO Center= -1.2D-01, -1.9D-01, -2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.008572 1 N s 24 -3.537816 1 N dxx
27 -3.408250 1 N dyy 29 -3.203899 1 N dzz
6 -2.867954 1 N s 31 2.836963 2 H s
41 2.836769 3 H s 51 2.836761 4 H s
13 -1.320098 1 N pz 37 -1.170662 2 H px
Vector 38 Occ=0.000000D+00 E= 2.651248D+00
MO Center= -2.7D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.317974 3 H s 51 -1.906190 4 H s
40 -1.301087 3 H s 42 -1.241815 3 H s
50 1.069962 4 H s 52 1.021225 4 H s
48 -0.567630 3 H py 12 -0.543787 1 N py
8 -0.461738 1 N py 59 0.437136 4 H pz
Vector 39 Occ=0.000000D+00 E= 2.651264D+00
MO Center= 3.9D-01, -7.1D-02, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.438824 2 H s 51 -1.575706 4 H s
30 -1.368976 2 H s 32 -1.306688 2 H s
50 0.884548 4 H s 41 -0.862611 3 H s
52 0.844172 4 H s 37 -0.633462 2 H px
11 -0.604245 1 N px 7 -0.513224 1 N px
Vector 40 Occ=0.000000D+00 E= 2.797242D+00
MO Center= 1.2D-01, 2.0D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.054763 1 N s 31 -3.940247 2 H s
41 -3.940574 3 H s 51 -3.940655 4 H s
14 -3.700911 1 N s 13 1.851117 1 N pz
12 1.313077 1 N py 32 1.117939 2 H s
42 1.117964 3 H s 52 1.118003 4 H s
Vector 41 Occ=0.000000D+00 E= 3.691992D+00
MO Center= -1.9D-01, 1.3D-01, 1.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.970179 3 H s 51 -0.917332 4 H s
45 -0.770474 3 H py 25 0.737282 1 N dxy
42 -0.719669 3 H s 52 0.680528 4 H s
56 0.671424 4 H pz 12 -0.655784 1 N py
27 -0.548848 1 N dyy 26 -0.510921 1 N dxz
Vector 42 Occ=0.000000D+00 E= 3.692055D+00
MO Center= 2.7D-01, 4.9D-04, 4.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.090180 2 H s 34 -0.850108 2 H px
32 -0.808337 2 H s 24 -0.777798 1 N dxx
11 -0.749651 1 N px 51 -0.590722 4 H s
41 -0.499272 3 H s 27 0.436169 1 N dyy
52 0.438159 4 H s 28 -0.433118 1 N dyz
Vector 43 Occ=0.000000D+00 E= 3.735630D+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 0.596338 2 H py 44 -0.597074 3 H px
54 0.597026 4 H px 38 -0.462552 2 H py
47 0.463079 3 H px 57 -0.463053 4 H px
36 -0.423042 2 H pz 55 -0.420457 4 H py
46 0.383734 3 H pz 39 0.328120 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.806744D+00
MO Center= 7.4D-02, 1.2D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.360898 1 N s 31 -2.016270 2 H s
41 -2.016283 3 H s 51 -2.016626 4 H s
13 1.172131 1 N pz 12 0.831142 1 N py
6 0.652935 1 N s 28 -0.617366 1 N dyz
37 0.606555 2 H px 58 -0.572359 4 H py
Vector 45 Occ=0.000000D+00 E= 3.820710D+00
MO Center= 2.9D-01, 1.2D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.739079 2 H pz 46 -0.642623 3 H pz
11 -0.613037 1 N px 26 -0.561974 1 N dxz
55 -0.513128 4 H py 35 0.458981 2 H py
31 0.449505 2 H s 28 0.417732 1 N dyz
39 -0.358098 2 H pz 25 -0.312647 1 N dxy
Vector 46 Occ=0.000000D+00 E= 3.820739D+00
MO Center= -1.5D-01, 1.2D-01, 2.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.601977 3 H px 54 -0.584478 4 H px
55 -0.551758 4 H py 25 -0.517722 1 N dxy
12 -0.514813 1 N py 46 0.467106 3 H pz
35 0.420042 2 H py 51 -0.413122 4 H s
13 0.396529 1 N pz 58 0.365032 4 H py
Vector 47 Occ=0.000000D+00 E= 3.873260D+00
MO Center= -6.1D-02, 2.2D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.204155 1 N px 31 -1.054233 2 H s
51 0.764403 4 H s 44 0.731958 3 H px
54 0.659101 4 H px 36 -0.552400 2 H pz
13 -0.539204 1 N pz 47 -0.530947 3 H px
39 0.521879 2 H pz 59 -0.508312 4 H pz
Vector 48 Occ=0.000000D+00 E= 3.873264D+00
MO Center= 2.1D-01, 3.1D-02, 1.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.105817 1 N py 41 -1.050175 3 H s
51 0.776243 4 H s 35 0.750797 2 H py
13 -0.648808 1 N pz 55 0.602192 4 H py
38 -0.585913 2 H py 46 -0.556434 3 H pz
48 0.521916 3 H py 49 0.492073 3 H pz
Vector 49 Occ=0.000000D+00 E= 4.076963D+00
MO Center= 4.4D-02, 7.2D-02, 1.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.650778 1 N s 31 -1.539443 2 H s
41 -1.539742 3 H s 51 -1.539732 4 H s
14 1.285924 1 N s 37 1.108431 2 H px
48 0.974003 3 H py 32 -0.897178 2 H s
42 -0.896842 3 H s 52 -0.896850 4 H s
Vector 50 Occ=0.000000D+00 E= 4.544287D+00
MO Center= 8.3D-03, 1.4D-02, 1.9D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.746495 2 H s 41 1.745997 3 H s
51 1.746062 4 H s 6 -1.464305 1 N s
9 -1.419888 1 N pz 14 1.267322 1 N s
24 -1.116223 1 N dxx 8 -1.007153 1 N py
27 -0.976944 1 N dyy 5 0.824606 1 N pz
Vector 51 Occ=0.000000D+00 E= 4.963885D+00
MO Center= -6.6D-02, -4.0D-02, -3.6D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.526019 2 H s 7 -2.055508 1 N px
41 -1.557026 3 H s 24 -1.347811 1 N dxx
11 -1.306514 1 N px 37 -1.148766 2 H px
3 1.032894 1 N px 51 -0.967704 4 H s
27 0.938511 1 N dyy 28 -0.789845 1 N dyz
Vector 52 Occ=0.000000D+00 E= 4.963926D+00
MO Center= 1.9D-02, -3.8D-02, -7.4D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.357067 4 H s 41 -2.016976 3 H s
8 1.721462 1 N py 25 -1.440517 1 N dxy
9 -1.341103 1 N pz 12 1.094184 1 N py
26 1.042702 1 N dxz 19 1.032809 1 N dxy
59 -0.992411 4 H pz 48 0.916986 3 H py
Vector 53 Occ=0.000000D+00 E= 5.095283D+00
MO Center= -4.2D-02, -8.3D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.988937 2 H s 51 -1.621275 4 H s
11 -1.522470 1 N px 19 1.193035 1 N dxy
7 -1.185579 1 N px 26 -1.163015 1 N dxz
25 -1.001870 1 N dxy 20 0.944379 1 N dxz
29 0.837061 1 N dzz 24 -0.800424 1 N dxx
Vector 54 Occ=0.000000D+00 E= 5.095303D+00
MO Center= -5.3D-02, -7.3D-02, -1.1D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.083927 3 H s 12 -1.430331 1 N py
51 -1.359873 4 H s 8 -1.113661 1 N py
20 -1.111832 1 N dxz 27 -1.098774 1 N dyy
28 -0.852808 1 N dyz 29 0.807352 1 N dzz
13 0.774389 1 N pz 22 0.727916 1 N dyz
Vector 55 Occ=0.000000D+00 E= 5.192681D+00
MO Center= -1.3D-02, -2.1D-02, -2.9D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.287668 1 N s 22 1.378599 1 N dyz
28 -0.911922 1 N dyz 20 0.842476 1 N dxz
19 0.597510 1 N dxy 26 -0.557281 1 N dxz
31 -0.551321 2 H s 41 -0.550991 3 H s
51 -0.551019 4 H s 59 0.473845 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.862744D+00
MO Center= -1.5D-01, 5.5D-02, 5.9D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.868561 1 N py 19 -0.807590 1 N dxy
21 0.711531 1 N dyy 45 0.699553 3 H py
23 -0.678805 1 N dzz 56 -0.633226 4 H pz
9 -0.601395 1 N pz 20 0.557113 1 N dxz
22 0.470559 1 N dyz 12 -0.427517 1 N py
Vector 57 Occ=0.000000D+00 E= 5.862928D+00
MO Center= 1.6D-01, -2.6D-02, -1.8D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996159 1 N px 18 0.960706 1 N dxx
34 0.842784 2 H px 21 -0.531704 1 N dyy
11 -0.490115 1 N px 32 0.486460 2 H s
22 0.444448 1 N dyz 23 -0.429015 1 N dzz
3 -0.420209 1 N px 56 -0.400685 4 H pz
Vector 58 Occ=0.000000D+00 E= 1.266977D+01
MO Center= -4.2D-02, -6.9D-02, -9.7D-02, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.240727 1 N s 10 4.413989 1 N s
23 -3.241762 1 N dzz 18 -3.222252 1 N dxx
21 -3.229821 1 N dyy 24 -2.397352 1 N dxx
27 -2.385306 1 N dyy 29 -2.366272 1 N dzz
2 -1.892476 1 N s 14 -0.725131 1 N s
Vector 59 Occ=0.000000D+00 E= 4.990708D+01
MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.453081 1 N s 10 4.727932 1 N s
2 -4.378798 1 N s 1 2.627274 1 N s
23 -2.508763 1 N dzz 18 -2.488678 1 N dxx
21 -2.496484 1 N dyy 24 -2.407588 1 N dxx
27 -2.395591 1 N dyy 29 -2.376594 1 N dzz
center of mass
--------------
x = -0.02922381 y = -0.04785598 z = -0.06746491
moments of inertia (a.u.)
------------------
6.421879477169 0.633797954708 0.893525507954
0.633797954708 7.071233161081 1.462298728551
0.893525507954 1.462298728551 8.095460525205
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 0.210415 0.105285 0.105285 -0.000156
1 0 1 0 0.344347 0.172425 0.172425 -0.000502
1 0 0 1 0.485432 0.243073 0.243073 -0.000714
2 2 0 0 -4.952992 -4.635273 -4.635273 4.317553
2 1 1 0 -0.424237 0.119428 0.119428 -0.663093
2 1 0 1 -0.598070 0.168377 0.168377 -0.934824
2 0 2 0 -5.387902 -4.513023 -4.513023 3.638144
2 0 1 1 -0.978799 0.275548 0.275548 -1.529894
2 0 0 2 -6.073465 -4.320020 -4.320020 2.566574
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_70738/dft-m06-2x-H3N1-70738.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 36.9 date: Mon Apr 10 21:22:47 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 36.8
Time prior to 1st pass: 36.8
Resetting Diis
Total DFT energy = -56.549993216055
One electron energy = -99.657587796642
Coulomb energy = 39.142677780655
Exchange-Corr. energy = -7.993512659079
Nuclear repulsion energy = 11.958429459012
Numeric. integr. density = 9.999999229126
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.061589 -0.117196 -0.165217 0.006223 -0.000887 -0.001305
2 H 1.839916 -0.068922 -0.097167 0.000000 0.000000 0.000000
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 47.8 date: Mon Apr 10 21:22:58 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 47.7
Time prior to 1st pass: 47.7
Resetting Diis
Total DFT energy = -56.549993879359
One electron energy = -99.635152228475
Coulomb energy = 39.133491790542
Exchange-Corr. energy = -7.992450111722
Nuclear repulsion energy = 11.944116670296
Numeric. integr. density = 9.999999022912
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.081589 -0.117196 -0.165217 -0.006041 0.000693 0.000907
2 H 1.839916 -0.068922 -0.097167 0.000000 0.000000 0.000000
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 58.7 date: Mon Apr 10 21:23:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 58.5
Time prior to 1st pass: 58.5
Resetting Diis
Total DFT energy = -56.549999434110
One electron energy = -99.668874655250
Coulomb energy = 39.150319252317
Exchange-Corr. energy = -7.994398276588
Nuclear repulsion energy = 11.962954245411
Numeric. integr. density = 9.999999156247
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.107196 -0.165217 -0.000833 0.005233 -0.001996
2 H 1.839916 -0.068922 -0.097167 0.000000 0.000000 0.000000
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 71.6 date: Mon Apr 10 21:23:22 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 71.4
Time prior to 1st pass: 71.4
Resetting Diis
Total DFT energy = -56.549996374944
One electron energy = -99.623814454698
Coulomb energy = 39.125837006005
Exchange-Corr. energy = -7.991562121112
Nuclear repulsion energy = 11.939543194861
Numeric. integr. density = 9.999998997538
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.127196 -0.165217 0.000747 -0.005428 0.001675
2 H 1.839916 -0.068922 -0.097167 0.000000 0.000000 0.000000
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 84.5 date: Mon Apr 10 21:23:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 84.3
Time prior to 1st pass: 84.3
Resetting Diis
Total DFT energy = -56.550007935256
One electron energy = -99.677521031835
Coulomb energy = 39.154708015921
Exchange-Corr. energy = -7.994906612685
Nuclear repulsion energy = 11.967711693343
Numeric. integr. density = 9.999998848164
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.155217 -0.001167 -0.001963 0.003865
2 H 1.839916 -0.068922 -0.097167 0.000000 0.000000 0.000000
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 97.5 date: Mon Apr 10 21:23:48 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 97.3
Time prior to 1st pass: 97.3
Resetting Diis
Total DFT energy = -56.550003263938
One electron energy = -99.615039952771
Coulomb energy = 39.121372548878
Exchange-Corr. energy = -7.991044973285
Nuclear repulsion energy = 11.934709113240
Numeric. integr. density = 9.999998618766
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.175217 0.001071 0.001717 -0.004231
2 H 1.839916 -0.068922 -0.097167 0.000000 0.000000 0.000000
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 110.4 date: Mon Apr 10 21:24:01 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 110.2
Time prior to 1st pass: 110.2
Resetting Diis
Total DFT energy = -56.549999886753
One electron energy = -99.608439982949
Coulomb energy = 39.118525788535
Exchange-Corr. energy = -7.990600321869
Nuclear repulsion energy = 11.930514629530
Numeric. integr. density = 9.999999091693
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.004329 -0.000095 -0.000129
2 H 1.849916 -0.068922 -0.097167 0.004639 0.000043 0.000060
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 123.4 date: Mon Apr 10 21:24:14 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 123.2
Time prior to 1st pass: 123.2
Resetting Diis
Total DFT energy = -56.550000422972
One electron energy = -99.684645647692
Coulomb energy = 39.157850993210
Exchange-Corr. energy = -7.995385459769
Nuclear repulsion energy = 11.972179691279
Numeric. integr. density = 9.999999354396
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.004482 -0.000161 -0.000224
2 H 1.829916 -0.068922 -0.097167 -0.004687 -0.000008 -0.000012
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 136.4 date: Mon Apr 10 21:24:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 136.1
Time prior to 1st pass: 136.1
Resetting Diis
Total DFT energy = -56.550021547083
One electron energy = -99.646056778653
Coulomb energy = 39.137957554291
Exchange-Corr. energy = -7.992986284986
Nuclear repulsion energy = 11.951063962265
Numeric. integr. density = 9.999998574600
Total iterative time = 6.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.000282 -0.000621 0.000030
2 H 1.839916 -0.058922 -0.097167 0.000099 0.000496 -0.000150
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 147.3 date: Mon Apr 10 21:24:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 147.0
Time prior to 1st pass: 147.0
Resetting Diis
Total DFT energy = -56.550021270464
One electron energy = -99.646605860014
Coulomb energy = 39.138234160767
Exchange-Corr. energy = -7.992971108875
Nuclear repulsion energy = 11.951321537658
Numeric. integr. density = 9.999998782533
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.000263 0.000292 -0.000401
2 H 1.839916 -0.078922 -0.097167 0.000051 -0.000431 0.000208
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 158.3 date: Mon Apr 10 21:24:49 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 158.0
Time prior to 1st pass: 158.0
Resetting Diis
Total DFT energy = -56.550022074419
One electron energy = -99.645941900954
Coulomb energy = 39.137899089356
Exchange-Corr. energy = -7.992990019160
Nuclear repulsion energy = 11.951010756340
Numeric. integr. density = 9.999999144805
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.000404 0.000110 -0.000504
2 H 1.839916 -0.068922 -0.087167 0.000099 -0.000150 0.000372
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 169.2 date: Mon Apr 10 21:25:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 168.9
Time prior to 1st pass: 168.9
Resetting Diis
Total DFT energy = -56.550023523603
One electron energy = -99.646715877796
Coulomb energy = 39.138288811880
Exchange-Corr. energy = -7.992970250981
Nuclear repulsion energy = 11.951373793293
Numeric. integr. density = 9.999998986715
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.000399 -0.000320 0.000080
2 H 1.839916 -0.068922 -0.107167 0.000019 0.000211 -0.000300
3 H -0.669468 1.697847 -0.262640 0.000000 0.000000 0.000000
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 180.1 date: Mon Apr 10 21:25:10 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 179.8
Time prior to 1st pass: 179.8
Resetting Diis
Total DFT energy = -56.550018884901
One electron energy = -99.656890965316
Coulomb energy = 39.142354433423
Exchange-Corr. energy = -7.993529084495
Nuclear repulsion energy = 11.958046731487
Numeric. integr. density = 9.999999284946
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.000893 0.000891 -0.000085
2 H 1.839916 -0.068922 -0.097167 -0.000059 0.000447 -0.000003
3 H -0.659468 1.697847 -0.262640 0.000927 -0.001174 -0.000023
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 191.1 date: Mon Apr 10 21:25:21 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 190.7
Time prior to 1st pass: 190.7
Resetting Diis
Total DFT energy = -56.550018426639
One electron energy = -99.635803556063
Coulomb energy = 39.133845361019
Exchange-Corr. energy = -7.992430968910
Nuclear repulsion energy = 11.944370737315
Numeric. integr. density = 9.999999141941
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.000848 -0.001170 -0.000234
2 H 1.839916 -0.068922 -0.097167 0.000194 -0.000395 0.000059
3 H -0.679468 1.697847 -0.262640 -0.000979 0.001443 0.000057
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 202.0 date: Mon Apr 10 21:25:32 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 201.6
Time prior to 1st pass: 201.6
Resetting Diis
Total DFT energy = -56.550001376889
One electron energy = -99.610530934363
Coulomb energy = 39.119540187965
Exchange-Corr. energy = -7.990733572656
Nuclear repulsion energy = 11.931722942164
Numeric. integr. density = 9.999998676886
Total iterative time = 8.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.001232 -0.004107 0.000286
2 H 1.839916 -0.068922 -0.097167 0.000047 0.000020 -0.000017
3 H -0.669468 1.707847 -0.262640 -0.001310 0.004267 -0.000346
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 215.0 date: Mon Apr 10 21:25:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 214.7
Time prior to 1st pass: 214.7
Resetting Diis
Total DFT energy = -56.550004350141
One electron energy = -99.682462583478
Coulomb energy = 39.156761534907
Exchange-Corr. energy = -7.995241674466
Nuclear repulsion energy = 11.970938372896
Numeric. integr. density = 9.999998704107
Total iterative time = 8.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.001405 0.003949 -0.000646
2 H 1.839916 -0.068922 -0.097167 0.000164 0.000018 0.000041
3 H -0.669468 1.687847 -0.262640 0.001301 -0.004093 0.000419
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 228.1 date: Mon Apr 10 21:25:58 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 227.7
Time prior to 1st pass: 227.7
Resetting Diis
Total DFT energy = -56.550022577934
One electron energy = -99.648767903893
Coulomb energy = 39.139043750742
Exchange-Corr. energy = -7.993134047856
Nuclear repulsion energy = 11.952835623073
Numeric. integr. density = 9.999999092340
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.000203 -0.000155 -0.000430
2 H 1.839916 -0.068922 -0.097167 0.000030 0.000029 0.000001
3 H -0.669468 1.697847 -0.252640 -0.000090 -0.000225 0.000357
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 239.0 date: Mon Apr 10 21:26:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 238.6
Time prior to 1st pass: 238.6
Resetting Diis
Total DFT energy = -56.550022948965
One electron energy = -99.643891111538
Coulomb energy = 39.137144470837
Exchange-Corr. energy = -7.992826267474
Nuclear repulsion energy = 11.949549959208
Numeric. integr. density = 9.999999048193
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.000202 -0.000208 0.000118
2 H 1.839916 -0.068922 -0.097167 0.000081 0.000034 0.000050
3 H -0.669468 1.697847 -0.272640 -0.000003 0.000551 -0.000334
4 H -0.669478 -0.809052 1.515611 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 249.9 date: Mon Apr 10 21:26:20 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 249.5
Time prior to 1st pass: 249.5
Resetting Diis
Total DFT energy = -56.550018888318
One electron energy = -99.656891148866
Coulomb energy = 39.142354481823
Exchange-Corr. energy = -7.993529095417
Nuclear repulsion energy = 11.958046874143
Numeric. integr. density = 9.999999286378
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.000894 -0.000378 0.000816
2 H 1.839916 -0.068922 -0.097167 -0.000058 -0.000150 0.000420
3 H -0.669468 1.697847 -0.262640 0.000025 0.000160 -0.000118
4 H -0.659478 -0.809052 1.515611 0.000927 0.000367 -0.001118
atom: 4 xyz: 1(-) wall time: 260.9 date: Mon Apr 10 21:26:31 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 260.4
Time prior to 1st pass: 260.4
Resetting Diis
Total DFT energy = -56.550018429050
One electron energy = -99.635803365760
Coulomb energy = 39.133845302951
Exchange-Corr. energy = -7.992430961523
Nuclear repulsion energy = 11.944370595283
Numeric. integr. density = 9.999999143390
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.000848 0.000163 -0.001179
2 H 1.839916 -0.068922 -0.097167 0.000194 0.000187 -0.000354
3 H -0.669468 1.697847 -0.262640 -0.000063 0.000072 0.000154
4 H -0.679478 -0.809052 1.515611 -0.000979 -0.000422 0.001379
atom: 4 xyz: 2(+) wall time: 271.8 date: Mon Apr 10 21:26:42 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 271.4
Time prior to 1st pass: 271.4
Resetting Diis
Total DFT energy = -56.550018967150
One electron energy = -99.658722197395
Coulomb energy = 39.143088558295
Exchange-Corr. energy = -7.993630293381
Nuclear repulsion energy = 11.959244965331
Numeric. integr. density = 9.999998736048
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.000260 -0.000947 0.000930
2 H 1.839916 -0.068922 -0.097167 0.000075 0.000022 0.000025
3 H -0.669468 1.697847 -0.262640 -0.000170 -0.000021 0.000387
4 H -0.669478 -0.799052 1.515611 0.000356 0.000945 -0.001341
atom: 4 xyz: 2(-) wall time: 282.7 date: Mon Apr 10 21:26:53 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 282.3
Time prior to 1st pass: 282.3
Resetting Diis
Total DFT energy = -56.550018265583
One electron energy = -99.633997186212
Coulomb energy = 39.133126411533
Exchange-Corr. energy = -7.992330500661
Nuclear repulsion energy = 11.943183009757
Numeric. integr. density = 9.999998593484
Total iterative time = 6.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.000218 0.000738 -0.001354
2 H 1.839916 -0.068922 -0.097167 0.000093 0.000050 0.000040
3 H -0.669468 1.697847 -0.262640 0.000115 0.000281 -0.000330
4 H -0.669478 -0.819052 1.515611 -0.000426 -0.001069 0.001643
atom: 4 xyz: 3(+) wall time: 293.7 date: Mon Apr 10 21:27:04 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 293.2
Time prior to 1st pass: 293.2
Resetting Diis
Total DFT energy = -56.550006250704
One electron energy = -99.613406882702
Coulomb energy = 39.120976035327
Exchange-Corr. energy = -7.990922258278
Nuclear repulsion energy = 11.933346854949
Numeric. integr. density = 9.999998873033
Total iterative time = 8.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 0.001206 0.001449 -0.003594
2 H 1.839916 -0.068922 -0.097167 0.000042 -0.000013 0.000003
3 H -0.669468 1.697847 -0.262640 -0.000014 0.000059 -0.000013
4 H -0.669478 -0.809052 1.525611 -0.001234 -0.001494 0.003603
atom: 4 xyz: 3(-) wall time: 306.7 date: Mon Apr 10 21:27:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Caching 1-el integrals
Time after variat. SCF: 306.2
Time prior to 1st pass: 306.2
Resetting Diis
Total DFT energy = -56.550007553080
One electron energy = -99.679557014634
Coulomb energy = 39.155333842185
Exchange-Corr. energy = -7.995056442594
Nuclear repulsion energy = 11.969272061964
Numeric. integr. density = 9.999999265408
Total iterative time = 8.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -0.071589 -0.117196 -0.165217 -0.001383 -0.001730 0.003340
2 H 1.839916 -0.068922 -0.097167 0.000145 0.000060 0.000031
3 H -0.669468 1.697847 -0.262640 -0.000018 0.000176 0.000072
4 H -0.669478 -0.809052 1.505611 0.001256 0.001495 -0.003443
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.6132 -0.0790 -0.1113 -0.4405 -0.0273 -0.0401 -0.0871 0.1319
2 -0.0790 0.5330 -0.1838 0.0033 -0.0457 0.0215 0.1031 -0.4028
3 -0.1113 -0.1838 0.4048 0.0047 0.0215 -0.0292 0.0075 0.0466
4 -0.4405 0.0033 0.0047 0.4663 0.0025 0.0038 -0.0126 -0.0059
5 -0.0273 -0.0457 0.0215 0.0025 0.0464 -0.0180 0.0421 0.0001
6 -0.0401 0.0215 -0.0292 0.0038 -0.0180 0.0336 -0.0031 -0.0029
7 -0.0871 0.1031 0.0075 -0.0126 0.0421 -0.0031 0.0953 -0.1307
8 0.1319 -0.4028 0.0466 -0.0059 0.0001 -0.0029 -0.1307 0.4180
9 0.0202 0.0027 -0.0274 -0.0026 -0.0003 -0.0025 -0.0042 -0.0385
10 -0.0871 -0.0270 0.0998 -0.0126 -0.0169 0.0387 0.0044 0.0044
11 -0.0239 -0.0842 0.1142 -0.0009 -0.0014 -0.0008 -0.0143 -0.0151
12 0.1294 0.1589 -0.3467 -0.0051 -0.0036 -0.0014 0.0002 -0.0059
9 10 11 12
1 0.0202 -0.0871 -0.0239 0.1294
2 0.0027 -0.0270 -0.0842 0.1589
3 -0.0274 0.0998 0.1142 -0.3467
4 -0.0026 -0.0126 -0.0009 -0.0051
5 -0.0003 -0.0169 -0.0014 -0.0036
6 -0.0025 0.0387 -0.0008 -0.0014
7 -0.0042 0.0044 -0.0143 0.0002
8 -0.0385 0.0044 -0.0151 -0.0059
9 0.0345 -0.0136 0.0358 -0.0042
10 -0.0136 0.0953 0.0393 -0.1247
11 0.0358 0.0393 0.1007 -0.1493
12 -0.0042 -0.1247 -0.1493 0.3523
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.4297 [ -2.0638]
d_dipole_x/ = -0.0353 [ -0.1696]
d_dipole_x/ = -0.0495 [ -0.2375]
d_dipole_x/ = 0.0512 [ 0.2459]
d_dipole_x/ = -0.0421 [ -0.2021]
d_dipole_x/ = -0.0596 [ -0.2862]
d_dipole_x/ = 0.1928 [ 0.9261]
d_dipole_x/ = 0.0340 [ 0.1633]
d_dipole_x/ = 0.0598 [ 0.2870]
d_dipole_x/ = 0.1928 [ 0.9261]
d_dipole_x/ = 0.0427 [ 0.2049]
d_dipole_x/ = 0.0506 [ 0.2431]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0295 [ -0.1418]
d_dipole_y/ = -0.4716 [ -2.2651]
d_dipole_y/ = -0.0811 [ -0.3898]
d_dipole_y/ = -0.0249 [ -0.1198]
d_dipole_y/ = 0.1947 [ 0.9354]
d_dipole_y/ = 0.0440 [ 0.2115]
d_dipole_y/ = 0.0232 [ 0.1112]
d_dipole_y/ = 0.0438 [ 0.2104]
d_dipole_y/ = -0.0246 [ -0.1183]
d_dipole_y/ = 0.0416 [ 0.1998]
d_dipole_y/ = 0.2308 [ 1.1087]
d_dipole_y/ = 0.0622 [ 0.2988]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0415 [ -0.1995]
d_dipole_z/ = -0.0815 [ -0.3916]
d_dipole_z/ = -0.5282 [ -2.5373]
d_dipole_z/ = -0.0352 [ -0.1688]
d_dipole_z/ = 0.0440 [ 0.2115]
d_dipole_z/ = 0.2262 [ 1.0866]
d_dipole_z/ = 0.0522 [ 0.2506]
d_dipole_z/ = -0.0028 [ -0.0135]
d_dipole_z/ = 0.2455 [ 1.1791]
d_dipole_z/ = 0.0391 [ 0.1878]
d_dipole_z/ = 0.0439 [ 0.2111]
d_dipole_z/ = 0.0564 [ 0.2711]
triangle hessian written to /home/bylaska/SNWC/tntjob_70738/dft-m06-2x-H3N1-70738.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_70738/dft-m06-2x-H3N1-70738.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_70738/dft-m06-2x-H3N1-70738.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 -7.1589303D-02 -1.1719647D-01 -1.6521678D-01 1.4003070D+01
H 2 1.8399156D+00 -6.8922302D-02 -9.7167152D-02 1.0078250D+00
H 3 -6.6946820D-01 1.6978469D+00 -2.6264035D-01 1.0078250D+00
H 4 -6.6947801D-01 -8.0905167D-01 1.5156111D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.37887D+01
2 -5.64066D+00 3.80650D+01
3 -7.94595D+00 -1.31235D+01 2.89066D+01
4 -1.17270D+02 8.79347D-01 1.25756D+00 4.62694D+02
5 -7.25503D+00 -1.21526D+01 5.72623D+00 2.45747D+00 4.59907D+01
6 -1.06870D+01 5.71312D+00 -7.78140D+00 3.78403D+00 -1.78436D+01 3.33469D+01
7 -2.31778D+01 2.74331D+01 1.98387D+00 -1.25367D+01 4.17589D+01 -3.07978D+00 9.45601D+01
8 3.51013D+01 -1.07214D+02 1.24052D+01 -5.81926D+00 5.47737D-02 -2.88478D+00 -1.29670D+02 4.14737D+02
9 5.38938D+00 7.16563D-01 -7.29248D+00 -2.55174D+00 -2.54972D-01 -2.43288D+00 -4.14713D+00 -3.82362D+01 3.42778D+01
10 -2.31869D+01 -7.19744D+00 2.65538D+01 -1.25172D+01 -1.67198D+01 3.83918D+01 4.38135D+00 4.37219D+00 -1.34965D+01 9.45652D+01
11 -6.36931D+00 -2.24232D+01 3.03943D+01 -9.01882D-01 -1.35006D+00 -7.73084D-01 -1.41603D+01 -1.50168D+01 3.55400D+01 3.89900D+01
12 3.44530D+01 4.23099D+01 -9.22851D+01 -5.09449D+00 -3.60872D+00 -1.39212D+00 2.31728D-01 -5.81447D+00 -4.20636D+00 -1.23718D+02
11 12
----- ----- ----- ----- -----
11 9.99496D+01
12 -1.48175D+02 3.49592D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -58.29 -34.97 72.45 122.59 164.20 196.15
1 -0.16528 0.17514 -0.03038 -0.01417 -0.04283 -0.00930
2 0.15642 0.13697 -0.11785 0.01497 0.05244 -0.02163
3 0.06451 0.09863 0.21301 0.00141 0.01540 0.02134
4 -0.16445 0.17212 -0.03099 -0.02753 -0.01765 0.00909
5 0.25872 0.17975 -0.11154 -0.16072 -0.60780 -0.09003
6 -0.02039 0.15291 0.20447 0.50548 -0.22148 -0.46014
7 -0.26538 0.13825 -0.03574 0.19294 0.55544 0.05013
8 0.12520 0.12425 -0.12255 0.05624 0.26797 -0.02569
9 0.09612 0.08371 0.15406 -0.48741 0.34789 -0.42609
10 -0.05547 0.14507 -0.02562 -0.53020 -0.06963 0.35799
11 0.11972 0.12411 -0.06559 0.37961 0.01097 0.54497
12 0.08831 0.08280 0.23624 -0.03206 -0.01193 0.38524
7 8 9 10 11 12
Frequency 1068.65 1673.58 1674.25 3530.68 3650.56 3656.77
1 0.03624 -0.06049 -0.00964 -0.01296 0.06357 -0.03321
2 0.05836 0.02097 -0.05022 -0.02133 0.01538 0.06161
3 0.08096 0.01137 0.03961 -0.02814 -0.03905 -0.02980
4 0.01823 -0.04908 -0.00691 0.57454 -0.68416 0.36399
5 -0.29894 0.05760 0.61961 -0.00964 -0.00590 0.02166
6 -0.42329 0.28859 -0.38350 -0.01248 -0.02564 -0.00078
7 -0.25774 0.37438 0.49559 -0.20044 0.00287 0.24654
8 -0.11589 0.12432 0.13021 0.53648 0.04535 -0.73127
9 -0.44841 -0.44820 -0.06117 -0.06455 -0.01316 0.04563
10 -0.25824 0.51345 -0.34944 -0.19400 -0.20314 -0.14835
11 -0.38917 -0.47365 -0.05397 -0.23131 -0.25125 -0.14709
12 -0.26013 0.00338 -0.10839 0.46791 0.57983 0.37096
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -58.290 || 0.009 0.035 -0.048
2 -34.966 || -0.094 0.029 0.044
3 72.454 || -0.000 0.076 -0.065
4 122.594 || -0.466 0.324 -0.042
5 164.198 || 0.851 -0.660 0.115
6 196.145 || 0.627 0.701 -0.767
7 1068.646 || 0.686 1.101 1.555
8 1673.583 || 0.630 -0.223 -0.130
9 1674.251 || 0.104 0.527 -0.420
10 3530.677 || -0.046 -0.077 -0.122
11 3650.561 || -0.377 -0.092 0.217
12 3656.772 || 0.195 -0.360 0.168
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -58.290 || 0.000155 0.004 0.151 0.051
2 -34.966 || 0.000500 0.012 0.488 0.164
3 72.454 || 0.000429 0.010 0.418 0.141
4 122.594 || 0.014018 0.323 13.666 4.599
5 164.198 || 0.050828 1.173 49.549 16.676
6 196.145 || 0.063824 1.472 62.218 20.940
7 1068.646 || 0.177729 4.100 173.260 58.312
8 1673.583 || 0.020091 0.464 19.586 6.592
9 1674.251 || 0.020117 0.464 19.611 6.600
10 3530.677 || 0.000994 0.023 0.969 0.326
11 3650.561 || 0.008564 0.198 8.348 2.810
12 3656.772 || 0.008499 0.196 8.285 2.789
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.7440D-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 4.38107D+01
2 -5.67012D+00 3.80268D+01
3 -7.92654D+00 -1.30815D+01 2.88621D+01
4 -1.17281D+02 9.82806D-01 1.11988D+00 4.62267D+02
5 -7.52270D+00 -1.20396D+01 5.75560D+00 2.45819D+00 4.58611D+01
6 -1.06597D+01 5.79956D+00 -7.94785D+00 3.58257D+00 -1.78256D+01 3.33401D+01
7 -2.30141D+01 2.72968D+01 1.95546D+00 -1.24946D+01 4.22166D+01 -2.77940D+00 9.38889D+01
8 3.50000D+01 -1.07339D+02 1.25852D+01 -5.38948D+00 7.18988D-02 -3.14254D+00 -1.29765D+02 4.14830D+02
9 5.48482D+00 5.93248D-01 -7.28092D+00 -2.42445D+00 -1.23680D-01 -2.46456D+00 -4.52312D+00 -3.80566D+01 3.38098D+01
10 -2.30100D+01 -7.14414D+00 2.64709D+01 -1.26060D+01 -1.66338D+01 3.89308D+01 4.39105D+00 4.69186D+00 -1.34972D+01 9.39848D+01
11 -6.34188D+00 -2.23666D+01 3.04206D+01 -7.32132D-01 -1.05543D+00 -6.49827D-01 -1.42003D+01 -1.47931D+01 3.59690D+01 3.85719D+01
12 3.47211D+01 4.23687D+01 -9.23550D+01 -5.33247D+00 -3.50481D+00 -1.24983D+00 1.35263D-02 -5.71240D+00 -4.20550D+00 -1.24104D+02
11 12
----- ----- ----- ----- -----
11 9.92201D+01
12 -1.48712D+02 3.49710D+02
center of mass
--------------
x = -0.02922381 y = -0.04785598 z = -0.06746491
moments of inertia (a.u.)
------------------
6.421879477169 0.633797954708 0.893525507954
0.633797954708 7.071233161081 1.462298728551
0.893525507954 1.462298728551 8.095460525205
Rotational Constants
--------------------
A= 9.976882 cm-1 ( 14.354187 K)
B= 9.975952 cm-1 ( 14.352849 K)
C= 6.323497 cm-1 ( 9.097898 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 21.799 kcal/mol ( 0.034739 au)
Thermal correction to Energy = 23.596 kcal/mol ( 0.037603 au)
Thermal correction to Enthalpy = 24.188 kcal/mol ( 0.038547 au)
Total Entropy = 48.115 cal/mol-K
- Translational = 34.425 cal/mol-K (mol. weight = 17.0265)
- Rotational = 13.608 cal/mol-K (symmetry # = 1)
- Vibrational = 0.082 cal/mol-K
Cv (constant volume heat capacity) = 6.347 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 0.388 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 0.24595 -0.00391 -0.00325 -0.00717 0.02320 0.00177
2 0.00195 0.24376 0.03240 -0.00204 0.00247 0.01138
3 -0.01732 -0.00270 -0.02065 0.14486 0.19516 0.00460
4 0.23919 -0.00101 -0.02305 -0.00410 0.02009 0.02801
5 0.09072 0.09588 0.69744 0.00224 0.08029 -0.02176
6 0.10958 0.02052 0.06360 0.05551 0.22717 -0.70900
7 0.16584 0.13246 -0.62886 -0.03436 -0.03157 0.00229
8 -0.02321 0.29596 -0.17740 0.01770 -0.04173 0.01559
9 0.00555 0.13282 -0.08997 0.67939 -0.29214 0.07989
10 0.16879 -0.07263 0.16179 0.09150 0.00572 0.61184
11 -0.08400 0.15722 -0.13566 -0.47452 0.42203 0.15930
12 -0.08015 -0.06277 -0.03112 -0.01452 0.36164 0.28249
7 8 9 10 11 12
P.Frequency 1068.43 1673.58 1675.61 3530.86 3650.70 3656.65
1 0.03519 -0.04226 -0.04422 -0.01351 0.07065 -0.01215
2 0.05785 -0.02985 0.04553 -0.02104 -0.00439 0.06346
3 0.08175 0.03909 -0.01319 -0.02809 -0.02817 -0.04025
4 0.01768 -0.03375 -0.03577 0.58008 -0.75869 0.13584
5 -0.30377 0.54619 -0.30043 -0.00974 -0.01265 0.01904
6 -0.43054 -0.15364 0.45673 -0.01314 -0.02410 -0.00808
7 -0.25251 0.61981 0.03027 -0.19895 -0.07413 0.23583
8 -0.11397 0.17756 0.02950 0.53242 0.26960 -0.68468
9 -0.44906 -0.30374 -0.33607 -0.06377 -0.02704 0.03898
10 -0.25409 0.00111 0.61991 -0.19346 -0.14878 -0.20281
11 -0.38611 -0.30894 -0.36166 -0.23029 -0.19590 -0.21605
12 -0.25626 -0.08573 0.06254 0.46717 0.44252 0.52830
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.224 -0.024 0.133
2 -0.000 || 0.101 -0.254 0.143
3 -0.000 || -0.681 0.380 -0.007
4 -0.000 || 0.113 -0.629 0.401
5 0.000 || -0.111 0.635 -0.404
6 0.000 || 0.903 0.176 -0.477
7 1068.434 || 0.671 1.100 1.562
8 1673.575 || 0.441 0.315 -0.418
9 1675.606 || 0.459 -0.481 0.131
10 3530.858 || -0.042 -0.078 -0.123
11 3650.695 || -0.418 0.022 0.155
12 3656.647 || 0.070 -0.371 0.226
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002956 0.068 2.882 0.970
2 -0.000 || 0.004127 0.095 4.023 1.354
3 -0.000 || 0.026378 0.609 25.715 8.655
4 -0.000 || 0.024701 0.570 24.080 8.104
5 0.000 || 0.025096 0.579 24.465 8.234
6 0.000 || 0.046533 1.074 45.363 15.267
7 1068.434 || 0.177692 4.099 173.223 58.300
8 1673.575 || 0.020318 0.469 19.807 6.666
9 1675.606 || 0.019921 0.460 19.420 6.536
10 3530.858 || 0.000990 0.023 0.965 0.325
11 3650.695 || 0.008642 0.199 8.424 2.835
12 3656.647 || 0.008393 0.194 8.182 2.754
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 288.8s wall: 289.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
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
---------------
-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 2.126
2 1.000 1.172
3 1.000 1.172
4 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.07158930 -0.11719647 -0.16521678 2.126
2 1.83991564 -0.06892230 -0.09716715 1.172
3 -0.66946820 1.69784691 -0.26264035 1.172
4 -0.66947801 -0.80905167 1.51561108 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
2 ( 20, 0 ) 0
3 ( 22, 0 ) 0
4 ( 20, 0 ) 0
number of -cosmo- surface points = 190
molecular surface = 56.529 angstrom**2
molecular volume = 39.077 angstrom**3
G(cav/disp) = 1.143 kcal/mol
...... end of -cosmo- initialization ......
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
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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=m06-2x formula=H3N1 charge=0 mult=1 machinejob:wd37710
Time after variat. SCF: 319.2
Time prior to 1st pass: 319.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256212
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 -56.5500237060 -6.85D+01 5.37D-09 2.67D-14 321.3
d= 0,ls=0.0,diis 2 -56.5500237060 4.69D-13 9.54D-10 6.52D-15 323.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255340
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 -56.5563345257 -6.31D-03 2.84D-03 2.40D-03 325.7
d= 0,ls=0.0,diis 2 -56.5570483042 -7.14D-04 5.43D-04 4.64D-04 328.1
d= 0,ls=0.0,diis 3 -56.5571131269 -6.48D-05 2.46D-04 2.18D-04 330.5
d= 0,ls=0.0,diis 4 -56.5571403477 -2.72D-05 8.68D-05 7.17D-06 332.9
d= 0,ls=0.0,diis 5 -56.5571419414 -1.59D-06 1.02D-05 2.39D-07 335.3
d= 0,ls=0.0,diis 6 -56.5571420185 -7.71D-08 2.93D-06 7.86D-09 337.6
Total DFT energy = -56.557142018520
One electron energy = -99.642832227093
Coulomb energy = 39.156253785260
Exchange-Corr. energy = -7.991799010603
Nuclear repulsion energy = 11.951244060157
COSMO energy = -0.030008626241
Numeric. integr. density = 9.999999187246
Total iterative time = 18.4s
COSMO solvation results
-----------------------
gas phase energy = -56.550023706021
sol phase energy = -56.557142018520
(electrostatic) solvation energy = 0.007118312499 ( 4.47 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.472205D+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 0.560297 1 N s 2 0.459155 1 N s
Vector 2 Occ=2.000000D+00 E=-9.513022D-01
MO Center= 2.3D-02, 3.8D-02, 5.4D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483130 1 N s 10 0.265291 1 N s
2 -0.169949 1 N s 1 -0.110052 1 N s
30 0.091878 2 H s 40 0.091868 3 H s
50 0.091882 4 H s 31 0.075924 2 H s
41 0.075965 3 H s 51 0.075986 4 H s
Vector 3 Occ=2.000000D+00 E=-5.265179D-01
MO Center= -1.4D-01, 1.7D-02, 1.1D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.249209 1 N py 51 -0.219647 4 H s
9 -0.195969 1 N pz 41 0.185065 3 H s
4 0.172409 1 N py 12 0.160035 1 N py
50 -0.160210 4 H s 5 -0.135563 1 N pz
40 0.134966 3 H s 13 -0.125834 1 N pz
Vector 4 Occ=2.000000D+00 E=-5.264744D-01
MO Center= 1.7D-01, 3.5D-02, -3.8D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.298570 1 N px 31 0.233641 2 H s
3 0.206558 1 N px 11 0.191639 1 N px
30 0.170421 2 H s 41 -0.146884 3 H s
40 -0.107042 3 H s 8 -0.099268 1 N py
51 -0.086916 4 H s 32 0.084946 2 H s
Vector 5 Occ=2.000000D+00 E=-3.410987D-01
MO Center= -8.6D-02, -1.4D-01, -2.0D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.282853 1 N pz 13 0.265497 1 N pz
10 -0.239539 1 N s 8 0.200671 1 N py
5 0.194762 1 N pz 6 -0.188325 1 N s
12 0.188068 1 N py 4 0.138208 1 N py
7 0.122581 1 N px 11 0.114785 1 N px
Vector 6 Occ=0.000000D+00 E= 1.702234D-03
MO Center= 1.4D-01, 2.4D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.025723 1 N s 53 -0.775332 4 H s
43 -0.771454 3 H s 33 -0.766275 2 H s
10 -0.355109 1 N s 6 0.261730 1 N s
52 -0.226875 4 H s 32 -0.225264 2 H s
42 -0.225525 3 H s 17 0.216031 1 N pz
Vector 7 Occ=0.000000D+00 E= 3.864466D-02
MO Center= -5.0D-01, 3.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.761696 4 H s 43 2.586323 3 H s
16 -0.405921 1 N py 17 0.299192 1 N pz
52 0.251421 4 H s 42 -0.236456 3 H s
33 0.177127 2 H s 12 0.087374 1 N py
13 -0.063908 1 N pz 51 0.061166 4 H s
Vector 8 Occ=0.000000D+00 E= 3.873070D-02
MO Center= 8.1D-01, 1.7D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.089953 2 H s 43 -1.695801 3 H s
53 -1.390925 4 H s 15 -0.475980 1 N px
32 -0.282750 2 H s 42 0.153318 3 H s
52 0.125821 4 H s 16 0.121241 1 N py
17 0.120987 1 N pz 11 0.102364 1 N px
Vector 9 Occ=0.000000D+00 E= 1.215474D-01
MO Center= -4.8D-03, -1.2D-02, -2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.564971 1 N s 17 1.377050 1 N pz
52 -1.011089 4 H s 42 -1.001211 3 H s
32 -0.991791 2 H s 16 0.967015 1 N py
15 0.584507 1 N px 10 0.480261 1 N s
13 -0.479874 1 N pz 12 -0.339519 1 N py
Vector 10 Occ=0.000000D+00 E= 1.528035D-01
MO Center= 1.4D-01, -8.0D-02, -4.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.572228 4 H s 53 2.370593 4 H s
16 2.312319 1 N py 17 -2.055769 1 N pz
42 -1.745622 3 H s 43 -1.601503 3 H s
15 0.993678 1 N px 32 -0.862969 2 H s
33 -0.789903 2 H s 51 -0.278820 4 H s
Vector 11 Occ=0.000000D+00 E= 1.529299D-01
MO Center= -3.8D-01, -3.2D-01, -8.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.901851 1 N px 32 -2.499533 2 H s
33 -2.296053 2 H s 42 1.975433 3 H s
43 1.824526 3 H s 16 -1.446499 1 N py
52 0.504715 4 H s 53 0.463144 4 H s
31 0.271365 2 H s 17 -0.223283 1 N pz
Vector 12 Occ=0.000000D+00 E= 1.641757D-01
MO Center= 9.8D-02, 1.7D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.121253 1 N s 10 -2.729673 1 N s
53 -1.166068 4 H s 33 -1.141287 2 H s
43 -1.146789 3 H s 52 -0.988919 4 H s
32 -0.971501 2 H s 42 -0.972305 3 H s
17 0.665592 1 N pz 16 0.455481 1 N py
Vector 13 Occ=0.000000D+00 E= 2.355501D-01
MO Center= -4.0D-01, 1.2D-01, 5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.537566 4 H s 43 -2.011737 3 H s
52 -2.021227 4 H s 42 1.529597 3 H s
12 -1.055965 1 N py 13 0.872867 1 N pz
16 0.649727 1 N py 33 -0.541658 2 H s
17 -0.510810 1 N pz 51 -0.499457 4 H s
Vector 14 Occ=0.000000D+00 E= 2.356653D-01
MO Center= 6.5D-01, 3.0D-01, 1.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.634000 2 H s 32 -1.991037 2 H s
43 -1.768425 3 H s 42 1.445503 3 H s
11 1.283605 1 N px 53 -0.842206 4 H s
15 -0.786805 1 N px 52 0.721909 4 H s
31 -0.508002 2 H s 12 -0.498170 1 N py
Vector 15 Occ=0.000000D+00 E= 2.413434D-01
MO Center= 1.0D-01, 1.5D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.989596 1 N s 32 -4.493411 2 H s
42 -4.458931 3 H s 52 -4.440695 4 H s
10 3.197436 1 N s 17 1.498315 1 N pz
16 1.054528 1 N py 13 0.795519 1 N pz
15 0.632423 1 N px 53 -0.582135 4 H s
Vector 16 Occ=0.000000D+00 E= 5.210104D-01
MO Center= 1.3D-02, 4.8D-02, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.137673 4 H s 42 -2.026208 3 H s
51 -1.465821 4 H s 16 1.190351 1 N py
32 -1.106833 2 H s 17 -1.088107 1 N pz
41 0.947474 3 H s 15 0.560745 1 N px
31 0.517814 2 H s 12 -0.434470 1 N py
Vector 17 Occ=0.000000D+00 E= 5.210587D-01
MO Center= 6.1D-02, 7.5D-02, 6.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.978750 2 H s 42 -2.451529 3 H s
15 -1.508671 1 N px 31 -1.392427 2 H s
41 1.145012 3 H s 16 0.794289 1 N py
11 0.550046 1 N px 52 -0.532537 4 H s
12 -0.289397 1 N py 51 0.247908 4 H s
Vector 18 Occ=0.000000D+00 E= 6.124439D-01
MO Center= -1.0D-01, 9.0D-02, 2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.131135 1 N py 41 -1.033378 3 H s
51 0.798703 4 H s 13 -0.682358 1 N pz
42 0.636946 3 H s 57 0.596210 4 H px
52 -0.497014 4 H s 16 -0.487491 1 N py
39 0.472410 2 H pz 38 -0.467190 2 H py
Vector 19 Occ=0.000000D+00 E= 6.125275D-01
MO Center= 1.3D-01, -5.1D-02, 2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.238904 1 N px 31 -1.057544 2 H s
51 0.730929 4 H s 32 0.661231 2 H s
58 0.586862 4 H py 15 -0.535935 1 N px
13 -0.526748 1 N pz 49 0.475313 3 H pz
52 -0.451592 4 H s 47 -0.429688 3 H px
Vector 20 Occ=0.000000D+00 E= 6.432737D-01
MO Center= 1.3D-01, 2.2D-01, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.303647 1 N s 14 3.989974 1 N s
32 -3.201302 2 H s 42 -3.201009 3 H s
52 -3.199599 4 H s 6 -2.086999 1 N s
29 -1.046098 1 N dzz 27 -0.997355 1 N dyy
24 -0.966648 1 N dxx 17 0.818551 1 N pz
Vector 21 Occ=0.000000D+00 E= 6.983600D-01
MO Center= 2.3D-01, 3.7D-01, 5.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.690733 1 N s 14 -4.853924 1 N s
31 -1.801717 2 H s 41 -1.800213 3 H s
51 -1.802446 4 H s 13 1.342971 1 N pz
32 1.003789 2 H s 42 1.006049 3 H s
52 1.004235 4 H s 6 -0.986163 1 N s
Vector 22 Occ=0.000000D+00 E= 7.391417D-01
MO Center= -7.3D-02, -4.3D-02, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.012023 1 N py 13 -2.379553 1 N pz
51 1.903074 4 H s 53 -1.870524 4 H s
41 -1.595645 3 H s 43 1.575751 3 H s
52 1.308857 4 H s 16 -1.117980 1 N py
42 -1.087901 3 H s 59 -1.019302 4 H pz
Vector 23 Occ=0.000000D+00 E= 7.392362D-01
MO Center= 2.1D-02, -4.1D-02, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.614017 1 N px 31 -2.018830 2 H s
33 1.990016 2 H s 32 -1.384538 2 H s
15 -1.338617 1 N px 41 1.274299 3 H s
43 -1.253351 3 H s 12 -1.209997 1 N py
37 1.186207 2 H px 42 0.871189 3 H s
Vector 24 Occ=0.000000D+00 E= 7.584311D-01
MO Center= -2.8D-01, -4.5D-01, -6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.957244 1 N s 10 -3.622895 1 N s
6 2.746068 1 N s 32 -1.733770 2 H s
42 -1.735023 3 H s 52 -1.727536 4 H s
24 1.635796 1 N dxx 27 1.581008 1 N dyy
13 1.543093 1 N pz 29 1.491054 1 N dzz
Vector 25 Occ=0.000000D+00 E= 9.658692D-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 0.675087 2 H py 47 -0.675614 3 H px
57 0.677120 4 H px 39 -0.478360 2 H pz
58 -0.476461 4 H py 49 0.436329 3 H pz
48 -0.198794 3 H py 59 0.044604 4 H pz
35 -0.034487 2 H py 44 0.034513 3 H px
Vector 26 Occ=0.000000D+00 E= 9.673750D-01
MO Center= 3.3D-02, 5.3D-02, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.520650 1 N s 13 2.177993 1 N pz
6 -1.671237 1 N s 31 -1.574185 2 H s
41 -1.574524 3 H s 51 -1.574760 4 H s
12 1.544389 1 N py 11 0.943405 1 N px
29 -0.882623 1 N dzz 27 -0.795666 1 N dyy
Vector 27 Occ=0.000000D+00 E= 1.057764D+00
MO Center= -3.4D-02, 9.6D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.985731 1 N py 13 -1.371067 1 N pz
41 -1.264340 3 H s 51 1.210720 4 H s
49 0.995057 3 H pz 58 -0.852714 4 H py
38 -0.809387 2 H py 59 -0.578017 4 H pz
39 0.526511 2 H pz 48 0.295231 3 H py
Vector 28 Occ=0.000000D+00 E= 1.057953D+00
MO Center= 1.3D-01, 5.3D-02, 8.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.275939 1 N px 31 -1.430675 2 H s
47 -0.891731 3 H px 57 -0.888636 4 H px
39 0.864851 2 H pz 51 0.759035 4 H s
13 -0.706276 1 N pz 41 0.666659 3 H s
38 0.569617 2 H py 59 -0.424803 4 H pz
Vector 29 Occ=0.000000D+00 E= 1.345180D+00
MO Center= -1.2D-01, -1.5D-01, 4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.805879 4 H s 59 -1.135087 4 H pz
32 -0.915053 2 H s 42 -0.884221 3 H s
37 0.684329 2 H px 48 0.610226 3 H py
25 0.562191 1 N dxy 58 0.564831 4 H py
57 0.472743 4 H px 9 -0.466708 1 N pz
Vector 30 Occ=0.000000D+00 E= 1.345406D+00
MO Center= 2.4D-01, 3.5D-01, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.572448 3 H s 32 1.551291 2 H s
37 -1.161019 2 H px 48 1.097505 3 H py
7 -0.593820 1 N px 24 0.536055 1 N dxx
15 -0.523552 1 N px 27 -0.524733 1 N dyy
8 0.425257 1 N py 47 -0.401099 3 H px
Vector 31 Occ=0.000000D+00 E= 1.432486D+00
MO Center= 4.3D-02, 6.7D-02, 9.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.896502 1 N s 14 2.792754 1 N s
13 2.373259 1 N pz 31 -2.222674 2 H s
41 -2.224568 3 H s 51 -2.225544 4 H s
32 -1.710664 2 H s 42 -1.707157 3 H s
52 -1.706118 4 H s 12 1.683542 1 N py
Vector 32 Occ=0.000000D+00 E= 1.586294D+00
MO Center= -4.7D-02, -3.0D-02, 1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.146325 1 N dxz 28 -1.679499 1 N dyz
11 0.921592 1 N px 57 -0.818048 4 H px
49 0.671450 3 H pz 58 0.648186 4 H py
39 -0.583945 2 H pz 25 0.548685 1 N dxy
47 -0.469364 3 H px 12 -0.450549 1 N py
Vector 33 Occ=0.000000D+00 E= 1.586340D+00
MO Center= 3.2D-02, 4.7D-03, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.364959 1 N dxy 38 -0.913129 2 H py
26 -0.846759 1 N dxz 47 -0.742661 3 H px
12 0.737045 1 N py 27 0.674082 1 N dyy
13 -0.652045 1 N pz 29 -0.592102 1 N dzz
59 0.501004 4 H pz 39 0.454560 2 H pz
Vector 34 Occ=0.000000D+00 E= 1.649581D+00
MO Center= 7.6D-02, 1.2D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.804414 1 N s 31 -3.603256 2 H s
41 -3.600837 3 H s 51 -3.605170 4 H s
37 1.981065 2 H px 48 1.940336 3 H py
59 1.864513 4 H pz 28 -1.820636 1 N dyz
13 1.575832 1 N pz 6 1.374843 1 N s
Vector 35 Occ=0.000000D+00 E= 1.828800D+00
MO Center= -1.5D-02, -1.1D-01, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.282665 4 H s 41 -3.813834 3 H s
12 3.416907 1 N py 13 -2.936192 1 N pz
59 -2.072069 4 H pz 29 -1.846933 1 N dzz
48 1.593463 3 H py 31 -1.472733 2 H s
27 1.283153 1 N dyy 28 1.285920 1 N dyz
Vector 36 Occ=0.000000D+00 E= 1.828961D+00
MO Center= -1.5D-01, -1.5D-01, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.252980 2 H s 11 -4.229801 1 N px
41 -3.899716 3 H s 37 -2.371245 2 H px
24 -2.010319 1 N dxx 12 1.889765 1 N py
48 1.697187 3 H py 27 1.557379 1 N dyy
51 -1.351503 4 H s 7 -1.130959 1 N px
Vector 37 Occ=0.000000D+00 E= 2.123460D+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 4.099703 1 N s 24 -3.536200 1 N dxx
27 -3.406487 1 N dyy 29 -3.201000 1 N dzz
6 -2.858067 1 N s 31 2.804734 2 H s
41 2.805158 3 H s 51 2.803267 4 H s
13 -1.294900 1 N pz 37 -1.153330 2 H px
Vector 38 Occ=0.000000D+00 E= 2.657494D+00
MO Center= -2.7D-01, 6.3D-02, 3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.318142 4 H s 41 -1.892418 3 H s
50 -1.304206 4 H s 52 -1.246933 4 H s
40 1.064929 3 H s 42 1.018195 3 H s
59 -0.531858 4 H pz 12 0.493031 1 N py
48 0.455917 3 H py 8 0.424648 1 N py
Vector 39 Occ=0.000000D+00 E= 2.657575D+00
MO Center= 3.9D-01, 1.3D-01, -3.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.430270 2 H s 41 -1.584138 3 H s
30 -1.367632 2 H s 32 -1.307698 2 H s
40 0.891100 3 H s 42 0.851864 3 H s
51 -0.848358 4 H s 37 -0.630143 2 H px
11 -0.594426 1 N px 7 -0.512017 1 N px
Vector 40 Occ=0.000000D+00 E= 2.804741D+00
MO Center= 1.3D-01, 2.0D-01, 2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.038240 1 N s 31 -3.944533 2 H s
41 -3.944052 3 H s 51 -3.943683 4 H s
14 -3.684931 1 N s 13 1.855890 1 N pz
12 1.316508 1 N py 32 1.115411 2 H s
42 1.115086 3 H s 52 1.114839 4 H s
Vector 41 Occ=0.000000D+00 E= 3.701688D+00
MO Center= -1.4D-01, -1.7D-02, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.061583 4 H s 52 -0.786982 4 H s
56 -0.775626 4 H pz 41 -0.711864 3 H s
25 -0.660757 1 N dxy 45 0.602139 3 H py
29 -0.597366 1 N dzz 12 0.558982 1 N py
26 0.546261 1 N dxz 42 0.528259 3 H s
Vector 42 Occ=0.000000D+00 E= 3.701838D+00
MO Center= 2.2D-01, 1.5D-01, -4.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.024495 2 H s 41 -0.813452 3 H s
34 -0.801663 2 H px 32 -0.759050 2 H s
24 -0.735812 1 N dxx 11 -0.703000 1 N px
27 0.606170 1 N dyy 42 0.603555 3 H s
45 0.568318 3 H py 37 0.403807 2 H px
Vector 43 Occ=0.000000D+00 E= 3.745021D+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 0.596218 2 H py 44 -0.597004 3 H px
54 0.597338 4 H px 38 -0.462804 2 H py
47 0.463457 3 H px 57 -0.463673 4 H px
36 -0.422947 2 H pz 55 -0.420622 4 H py
46 0.383872 3 H pz 39 0.328361 2 H pz
Vector 44 Occ=0.000000D+00 E= 3.812981D+00
MO Center= 7.2D-02, 1.2D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.380435 1 N s 31 -2.020722 2 H s
41 -2.019621 3 H s 51 -2.018755 4 H s
13 1.172349 1 N pz 12 0.832087 1 N py
6 0.651833 1 N s 28 -0.617694 1 N dyz
37 0.610012 2 H px 58 -0.574729 4 H py
Vector 45 Occ=0.000000D+00 E= 3.827881D+00
MO Center= -9.6D-02, 2.9D-01, 1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.721883 3 H pz 54 -0.578680 4 H px
12 -0.552471 1 N py 44 0.529115 3 H px
26 0.504093 1 N dxz 36 -0.500436 2 H pz
41 0.456356 3 H s 49 -0.400044 3 H pz
28 -0.306348 1 N dyz 25 -0.294245 1 N dxy
Vector 46 Occ=0.000000D+00 E= 3.827926D+00
MO Center= 2.4D-01, -5.6D-02, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.715293 4 H py 35 -0.603500 2 H py
11 0.581486 1 N px 36 -0.570731 2 H pz
25 0.521139 1 N dxy 31 -0.424283 2 H s
26 0.365504 1 N dxz 39 0.366422 2 H pz
51 0.364261 4 H s 46 0.332853 3 H pz
Vector 47 Occ=0.000000D+00 E= 3.881015D+00
MO Center= -8.1D-02, 1.5D-01, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.229819 1 N px 31 -1.074939 2 H s
54 0.722977 4 H px 44 0.709541 3 H px
41 0.580294 3 H s 57 -0.507452 4 H px
51 0.494329 4 H s 47 -0.490999 3 H px
37 0.480774 2 H px 7 0.463970 1 N px
Vector 48 Occ=0.000000D+00 E= 3.881025D+00
MO Center= 2.4D-01, 1.1D-01, 1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.051385 1 N py 51 0.955342 4 H s
41 -0.905153 3 H s 13 -0.770629 1 N pz
35 0.679842 2 H py 46 -0.619306 3 H pz
59 -0.596546 4 H pz 55 0.542344 4 H py
49 0.530269 3 H pz 36 -0.512757 2 H pz
Vector 49 Occ=0.000000D+00 E= 4.087294D+00
MO Center= 4.3D-02, 7.0D-02, 9.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.636068 1 N s 31 -1.548779 2 H s
41 -1.549519 3 H s 51 -1.549450 4 H s
14 1.273487 1 N s 37 1.112456 2 H px
48 0.978404 3 H py 13 0.887024 1 N pz
32 -0.889353 2 H s 42 -0.889007 3 H s
Vector 50 Occ=0.000000D+00 E= 4.550410D+00
MO Center= 9.2D-03, 1.5D-02, 2.1D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.734855 2 H s 41 1.734267 3 H s
51 1.734596 4 H s 6 -1.465104 1 N s
9 -1.413266 1 N pz 14 1.271517 1 N s
24 -1.114917 1 N dxx 8 -1.002326 1 N py
27 -0.975376 1 N dyy 5 0.819897 1 N pz
Vector 51 Occ=0.000000D+00 E= 4.968801D+00
MO Center= -6.8D-02, -3.0D-02, -4.2D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.548822 2 H s 7 -2.074010 1 N px
24 -1.359355 1 N dxx 11 -1.317810 1 N px
51 -1.277822 4 H s 41 -1.269393 3 H s
37 -1.161336 2 H px 3 1.042155 1 N px
28 -0.876224 1 N dyz 27 0.830828 1 N dyy
Vector 52 Occ=0.000000D+00 E= 4.968841D+00
MO Center= 2.1D-02, -4.8D-02, -6.7D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.209426 3 H s 51 -2.204517 4 H s
8 -1.795093 1 N py 25 1.461386 1 N dxy
9 1.271598 1 N pz 12 -1.140666 1 N py
26 -1.036330 1 N dxz 19 -0.995399 1 N dxy
48 -0.998665 3 H py 59 0.930944 4 H pz
Vector 53 Occ=0.000000D+00 E= 5.096758D+00
MO Center= -5.4D-02, -7.8D-02, -1.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.944714 4 H s 41 -1.672258 3 H s
12 1.341954 1 N py 19 -1.125785 1 N dxy
29 -1.098645 1 N dzz 8 1.044226 1 N py
13 -1.042457 1 N pz 27 0.989045 1 N dyy
9 -0.811146 1 N pz 23 0.675984 1 N dzz
Vector 54 Occ=0.000000D+00 E= 5.096779D+00
MO Center= -4.1D-02, -7.8D-02, -1.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.089678 2 H s 11 -1.601078 1 N px
20 1.351242 1 N dxz 26 -1.345184 1 N dxz
41 -1.280750 3 H s 7 -1.246282 1 N px
22 -0.935218 1 N dyz 25 -0.886606 1 N dxy
24 -0.840670 1 N dxx 37 -0.811758 2 H px
Vector 55 Occ=0.000000D+00 E= 5.197049D+00
MO Center= -1.2D-02, -2.0D-02, -2.8D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.302317 1 N s 22 1.376403 1 N dyz
28 -0.911211 1 N dyz 20 0.841243 1 N dxz
19 0.596716 1 N dxy 26 -0.556964 1 N dxz
31 -0.558159 2 H s 41 -0.558206 3 H s
51 -0.558485 4 H s 59 0.478475 4 H pz
Vector 56 Occ=0.000000D+00 E= 5.870674D+00
MO Center= -1.4D-01, 1.6D-02, 8.7D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.837001 1 N py 19 -0.769680 1 N dxy
23 -0.732970 1 N dzz 56 -0.687913 4 H pz
9 -0.643346 1 N pz 45 0.635239 3 H py
21 0.623192 1 N dyy 20 0.598661 1 N dxz
22 0.529881 1 N dyz 52 -0.447042 4 H s
Vector 57 Occ=0.000000D+00 E= 5.870912D+00
MO Center= 1.6D-01, 1.5D-02, -4.4D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.994774 1 N px 18 0.952912 1 N dxx
34 0.840848 2 H px 21 -0.630001 1 N dyy
45 -0.498599 3 H py 32 0.484177 2 H s
11 -0.479615 1 N px 3 -0.418765 1 N px
22 0.369732 1 N dyz 23 -0.322940 1 N dzz
Vector 58 Occ=0.000000D+00 E= 1.267382D+01
MO Center= -4.2D-02, -6.9D-02, -9.7D-02, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.241769 1 N s 10 4.415389 1 N s
23 -3.241898 1 N dzz 18 -3.222323 1 N dxx
21 -3.229916 1 N dyy 24 -2.396840 1 N dxx
27 -2.384740 1 N dyy 29 -2.365618 1 N dzz
2 -1.892645 1 N s 14 -0.725649 1 N s
Vector 59 Occ=0.000000D+00 E= 4.990932D+01
MO Center= -4.4D-02, -7.2D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.453058 1 N s 10 4.727976 1 N s
2 -4.378688 1 N s 1 2.627287 1 N s
23 -2.508613 1 N dzz 18 -2.488512 1 N dxx
21 -2.496324 1 N dyy 24 -2.407163 1 N dxx
27 -2.395164 1 N dyy 29 -2.376163 1 N dzz
center of mass
--------------
x = -0.02922381 y = -0.04785598 z = -0.06746491
moments of inertia (a.u.)
------------------
6.421879477169 0.633797954708 0.893525507954
0.633797954708 7.071233161081 1.462298728551
0.893525507954 1.462298728551 8.095460525205
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 0.259118 0.129637 0.129637 -0.000156
1 0 1 0 0.423535 0.212019 0.212019 -0.000502
1 0 0 1 0.596689 0.298702 0.298702 -0.000714
2 2 0 0 -4.921283 -4.619418 -4.619418 4.317553
2 1 1 0 -0.451186 0.105954 0.105954 -0.663093
2 1 0 1 -0.636295 0.149264 0.149264 -0.934824
2 0 2 0 -5.384056 -4.511100 -4.511100 3.638144
2 0 1 1 -1.040505 0.244694 0.244694 -1.529894
2 0 0 2 -6.115000 -4.340787 -4.340787 2.566574
Task times cpu: 18.5s wall: 18.5s
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-m06-2x-H3N1-70738.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 0.52648602270159706
Task times cpu: 1.8s wall: 1.8s
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-m06-2x-H3N1-70738.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 8.4508518976743260E-002
Task times cpu: 1.8s wall: 1.8s
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: 3429 3429 1.58e+06 1.74e+04 9.07e+04 0 0 3.20e+04
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.05e+09 5.09e+07 1.93e+08 0.00e+00 0.00e+00 2.56e+05
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1086072 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 80136 32897128
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, 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: 341.3s wall: 342.0s
##################### 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.