Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=35626
bylaska@archive.emsl.pnl.gov:chemdb2/71/28/dft-b3lyp-C1H4N2O1-66299.out-2016-12-1-16:36:12
argument 1 = /home/bylaska/SNWC/tntjob_66299/dft-C1H4N2O1-67229-2016-11-24-6:57:11.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_66299
title "swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon "
#vtag= resubmitjob:1 osmiles:C(=O)(N)N:osmiles
echo
start dft-b3lyp-C1H4N2O1-66299
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
N -1.303745 -0.046711 0.059469
C 0.068185 -0.000599 0.118643
O 0.677959 -0.066235 1.172317
N 0.705726 0.065441 -1.096136
H -1.794965 0.129636 0.945449
H -1.826936 0.325315 -0.774335
H 0.227577 0.105138 -1.975916
H 1.708334 0.075772 -1.083762
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; diagonal_hessian; 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 2.096000 1.576000 2.126000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C1H4N2O1-66299.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
16
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C1H4N2O1-66299.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
17
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 = gorgon
program = /home/bylaska/bin/nwchem
date = Wed Nov 23 22:57:15 2016
compiled = Wed_Oct_05_12:32:28_2016
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27794
ga revision = 10588
input = /home/bylaska/SNWC/tntjob_66299/dft-C1H4N2O1-67229-2016-11-24-6:57:11.nw
prefix = dft-b3lyp-C1H4N2O1-66299.
data base = /home/bylaska/SNWC/tntjob_66299/dft-b3lyp-C1H4N2O1-66299.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 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_66299
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
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 -1.30251559 -0.05400778 0.06118272
2 C 6.0000 0.06941441 -0.00789578 0.12035672
3 O 8.0000 0.67918841 -0.07353178 1.17403072
4 N 7.0000 0.70695541 0.05814422 -1.09442228
5 H 1.0000 -1.79373559 0.12233922 0.94716272
6 H 1.0000 -1.82570659 0.31801822 -0.77262128
7 H 1.0000 0.22880641 0.09784122 -1.97420228
8 H 1.0000 1.70956341 0.06847522 -1.08204828
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.5882552758
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
8
geometry
N -1.30251559 -0.05400778 0.06118272
C 0.06941441 -0.00789578 0.12035672
O 0.67918841 -0.07353178 1.17403072
N 0.70695541 0.05814422 -1.09442228
H -1.79373559 0.12233922 0.94716272
H -1.82570659 0.31801822 -0.77262128
H 0.22880641 0.09784122 -1.97420228
H 1.70956341 0.06847522 -1.08204828
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 N | 2.59644 | 1.37398
3 O | 2 C | 2.30389 | 1.21916
4 N | 2 C | 2.59554 | 1.37350
5 H | 1 N | 1.94316 | 1.02828
6 H | 1 N | 1.98858 | 1.05231
7 H | 4 N | 1.89370 | 1.00211
8 H | 4 N | 1.89490 | 1.00274
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 N | 5 H | 115.73
2 C | 1 N | 6 H | 121.25
5 H | 1 N | 6 H | 112.62
1 N | 2 C | 3 O | 122.33
1 N | 2 C | 4 N | 115.28
3 O | 2 C | 4 N | 122.33
2 C | 4 N | 7 H | 123.84
2 C | 4 N | 8 H | 116.98
7 H | 4 N | 8 H | 119.18
------------------------------------------------------------------------------
number of included internuclear angles: 9
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
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
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
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 =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
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 -1.30251559 -0.05400778 0.06118272
2 C 6.0000 0.06941441 -0.00789578 0.12035672
3 O 8.0000 0.67918841 -0.07353178 1.17403072
4 N 7.0000 0.70695541 0.05814422 -1.09442228
5 H 1.0000 -1.79373559 0.12233922 0.94716272
6 H 1.0000 -1.82570659 0.31801822 -0.77262128
7 H 1.0000 0.22880641 0.09784122 -1.97420228
8 H 1.0000 1.70956341 0.06847522 -1.08204828
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.5882552758
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
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: -223.06211229
Non-variational initial energy
------------------------------
Total energy = -225.172826
1-e energy = -547.600143
2-e energy = 198.839061
HOMO = -0.331060
LUMO = 0.017645
Time after variat. SCF: 2.2
Time prior to 1st pass: 2.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.2210699879 -3.49D+02 1.27D-02 1.58D+00 12.5
d= 0,ls=0.0,diis 2 -224.9063817189 3.15D-01 9.99D-03 4.70D+00 23.0
d= 0,ls=0.0,diis 3 -225.3350472221 -4.29D-01 1.60D-03 2.30D-01 33.5
d= 0,ls=0.0,diis 4 -225.3509482845 -1.59D-02 5.64D-04 4.96D-02 43.8
d= 0,ls=0.0,diis 5 -225.3554918990 -4.54D-03 1.31D-04 1.08D-03 54.9
Resetting Diis
d= 0,ls=0.0,diis 6 -225.3556086916 -1.17D-04 2.12D-05 2.72D-05 66.0
d= 0,ls=0.0,diis 7 -225.3556109698 -2.28D-06 2.48D-05 6.26D-06 76.9
d= 0,ls=0.0,diis 8 -225.3556102489 7.21D-07 1.40D-05 1.38D-05 88.0
d= 0,ls=0.0,diis 9 -225.3556116443 -1.40D-06 1.96D-06 4.96D-07 98.8
d= 0,ls=0.0,diis 10 -225.3556116889 -4.45D-08 4.40D-07 1.39D-08 109.9
Total DFT energy = -225.355611688879
One electron energy = -551.155659055487
Coulomb energy = 231.574967129514
Exchange-Corr. energy = -29.363175038680
Nuclear repulsion energy = 123.588255275774
Numeric. integr. density = 32.000000459242
Total iterative time = 107.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030516D+01
MO Center= 6.9D-02, -7.9D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565294 2 C s 31 0.453133 2 C s
Vector 5 Occ=2.000000D+00 E=-1.049917D+00
MO Center= 3.2D-01, -3.4D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.399401 3 O s 35 0.271795 2 C s
68 0.255932 3 O s 93 0.156222 4 N s
6 0.151579 1 N s
Vector 6 Occ=2.000000D+00 E=-9.249901D-01
MO Center= 2.8D-02, 2.0D-02, -2.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.323074 4 N s 64 -0.286236 3 O s
6 0.270525 1 N s 68 -0.198114 3 O s
97 0.166999 4 N s
Vector 7 Occ=2.000000D+00 E=-8.857757D-01
MO Center= -3.5D-01, 4.5D-02, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.380477 1 N s 93 -0.339463 4 N s
10 0.190442 1 N s 97 -0.180252 4 N s
Vector 8 Occ=2.000000D+00 E=-6.258758D-01
MO Center= -1.7D-01, 3.5D-02, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314251 2 C s 7 0.183206 1 N px
96 0.162191 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.626175D-01
MO Center= 1.4D-01, 4.8D-02, -7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.242722 4 N pz 138 -0.202254 7 H s
36 0.170144 2 C px 92 0.169429 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.416485D-01
MO Center= -5.1D-01, 5.4D-02, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218889 1 N pz 128 -0.185476 6 H s
94 0.170857 4 N px 5 0.153844 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.789451D-01
MO Center= -4.4D-01, 3.9D-02, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215920 1 N pz 94 -0.212922 4 N px
118 0.194285 5 H s 148 -0.162466 8 H s
Vector 12 Occ=2.000000D+00 E=-4.341539D-01
MO Center= 8.2D-02, -4.2D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.251888 2 C py 66 0.193660 3 O py
33 0.168801 2 C py 95 0.165304 4 N py
8 0.161061 1 N py 70 0.159643 3 O py
Vector 13 Occ=2.000000D+00 E=-4.191677D-01
MO Center= 5.3D-01, -3.6D-02, 9.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.296629 3 O s 67 0.285176 3 O pz
64 0.223419 3 O s 63 0.203994 3 O pz
71 0.188301 3 O pz 38 -0.182601 2 C pz
65 0.157645 3 O px
Vector 14 Occ=2.000000D+00 E=-2.868596D-01
MO Center= -4.8D-01, -7.8D-02, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.313943 1 N py 12 0.285018 1 N py
95 -0.229361 4 N py 4 0.212435 1 N py
99 -0.213198 4 N py 91 -0.152805 4 N py
Vector 15 Occ=2.000000D+00 E=-2.769799D-01
MO Center= 5.9D-01, -1.2D-02, 8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301719 3 O py 95 -0.280377 4 N py
99 -0.269304 4 N py 70 0.262804 3 O py
62 0.206060 3 O py 91 -0.187765 4 N py
Vector 16 Occ=2.000000D+00 E=-2.689621D-01
MO Center= 3.3D-01, -6.7D-02, 8.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.326475 3 O px 69 0.293417 3 O px
61 0.225847 3 O px 67 -0.189293 3 O pz
71 -0.169402 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.872753D-02
MO Center= -1.1D+00, 4.1D-01, -1.5D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.899179 6 H s 43 -0.782600 2 C s
140 0.779177 7 H s 14 -0.443335 1 N s
101 -0.393512 4 N s 129 0.347147 6 H s
10 -0.340949 1 N s 97 -0.302747 4 N s
120 0.301324 5 H s 139 0.291349 7 H s
Vector 18 Occ=0.000000D+00 E= 2.623549D-03
MO Center= -3.3D-01, 2.5D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.188008 7 H s 150 1.186502 8 H s
120 -1.097659 5 H s 130 -1.057537 6 H s
44 -1.020322 2 C px 46 0.610890 2 C pz
15 -0.418552 1 N px 104 0.377417 4 N pz
129 -0.251361 6 H s 139 0.243706 7 H s
Vector 19 Occ=0.000000D+00 E= 1.917735D-02
MO Center= -3.4D-01, 2.2D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.633754 5 H s 150 1.596953 8 H s
140 -1.389779 7 H s 130 -1.278238 6 H s
43 0.839807 2 C s 101 -0.674819 4 N s
104 -0.621357 4 N pz 14 -0.606490 1 N s
102 -0.534201 4 N px 139 -0.516504 7 H s
Vector 20 Occ=0.000000D+00 E= 3.707797D-02
MO Center= 3.7D-02, -1.1D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.355364 7 H s 150 -1.321007 8 H s
120 1.108299 5 H s 130 -1.064255 6 H s
102 0.659764 4 N px 41 0.598963 2 C py
17 -0.555210 1 N pz 101 -0.486634 4 N s
129 -0.466053 6 H s 139 0.376558 7 H s
Vector 21 Occ=0.000000D+00 E= 4.404903D-02
MO Center= -3.8D-01, 1.5D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.640431 7 H s 130 2.512612 6 H s
120 -2.010841 5 H s 150 2.002700 8 H s
102 -1.081035 4 N px 14 -0.894968 1 N s
17 0.832959 1 N pz 101 0.734684 4 N s
139 -0.587540 7 H s 149 0.524018 8 H s
Vector 22 Occ=0.000000D+00 E= 6.495561D-02
MO Center= 2.3D-02, 1.0D+00, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.170281 2 C s 101 -2.225207 4 N s
72 -2.200041 3 O s 14 -2.050477 1 N s
150 -1.119355 8 H s 120 -0.837747 5 H s
45 0.795793 2 C py 39 0.685092 2 C s
10 0.643400 1 N s 130 -0.603072 6 H s
Vector 23 Occ=0.000000D+00 E= 7.281160D-02
MO Center= 4.6D-02, -8.1D-01, 1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.734195 2 C s 45 -1.749577 2 C py
14 -1.232652 1 N s 72 -0.838781 3 O s
120 -0.575033 5 H s 15 -0.514996 1 N px
74 0.506239 3 O py 101 -0.459518 4 N s
16 0.410481 1 N py 103 0.385087 4 N py
Vector 24 Occ=0.000000D+00 E= 8.889610D-02
MO Center= 3.6D-01, -6.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.944609 2 C s 46 -4.483006 2 C pz
14 -3.802756 1 N s 101 -3.583611 4 N s
44 -2.899244 2 C px 72 1.958393 3 O s
130 -1.748686 6 H s 140 -1.660663 7 H s
102 1.482552 4 N px 15 -1.065065 1 N px
Vector 25 Occ=0.000000D+00 E= 1.102895D-01
MO Center= -9.1D-01, 1.5D-01, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.935265 1 N s 39 1.725007 2 C s
44 1.560508 2 C px 119 -1.528092 5 H s
149 -1.521179 8 H s 130 1.296569 6 H s
129 -1.266906 6 H s 10 1.252297 1 N s
150 -1.249703 8 H s 72 -1.231687 3 O s
Vector 26 Occ=0.000000D+00 E= 1.137540D-01
MO Center= 2.2D-01, -1.0D-02, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.974185 2 C px 101 -5.976942 4 N s
14 5.156905 1 N s 46 -4.308542 2 C pz
120 3.415323 5 H s 150 -3.190872 8 H s
104 -1.379418 4 N pz 149 1.193610 8 H s
15 1.049282 1 N px 73 -0.728908 3 O px
Vector 27 Occ=0.000000D+00 E= 1.270076D-01
MO Center= -3.9D-01, 1.3D-02, -4.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.550581 1 N s 16 1.466353 1 N py
103 -1.089498 4 N py 43 -0.968682 2 C s
39 -0.672890 2 C s 44 0.619126 2 C px
15 0.519186 1 N px 129 -0.464007 6 H s
104 -0.453576 4 N pz 150 -0.432689 8 H s
Vector 28 Occ=0.000000D+00 E= 1.321765D-01
MO Center= -3.2D-01, 9.2D-02, -9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.546948 2 C s 14 2.526159 1 N s
39 2.452919 2 C s 104 -2.418318 4 N pz
15 -1.967415 1 N px 101 1.964672 4 N s
150 -1.787528 8 H s 44 1.428282 2 C px
120 -1.395493 5 H s 119 -1.025816 5 H s
Vector 29 Occ=0.000000D+00 E= 1.427186D-01
MO Center= -4.4D-01, 1.1D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.484071 6 H s 15 2.416160 1 N px
140 -2.368980 7 H s 102 2.354308 4 N px
101 1.515581 4 N s 44 -1.499607 2 C px
14 -1.469343 1 N s 97 -1.321217 4 N s
104 -1.207818 4 N pz 17 -1.081379 1 N pz
Vector 30 Occ=0.000000D+00 E= 1.440182D-01
MO Center= -3.6D-01, -1.6D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.824896 1 N pz 43 -2.097069 2 C s
102 -2.010198 4 N px 119 -1.795682 5 H s
129 1.630614 6 H s 45 -1.573185 2 C py
44 1.296057 2 C px 46 -1.287441 2 C pz
103 1.167085 4 N py 39 -1.042544 2 C s
Vector 31 Occ=0.000000D+00 E= 1.509794D-01
MO Center= -9.0D-01, 2.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.696361 5 H s 130 -1.970806 6 H s
17 -1.609954 1 N pz 72 1.582761 3 O s
140 -1.567859 7 H s 150 1.557691 8 H s
14 -1.494563 1 N s 101 -1.404770 4 N s
104 -1.200621 4 N pz 97 1.011486 4 N s
Vector 32 Occ=0.000000D+00 E= 1.657624D-01
MO Center= 1.8D-01, 1.5D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.696078 7 H s 150 -3.576411 8 H s
102 3.315221 4 N px 120 2.711479 5 H s
130 -2.583696 6 H s 14 1.786042 1 N s
17 -1.589173 1 N pz 10 -1.422820 1 N s
104 1.404359 4 N pz 15 1.250704 1 N px
Vector 33 Occ=0.000000D+00 E= 1.906035D-01
MO Center= -5.1D-01, 1.2D-01, -5.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.022838 4 N s 14 3.928764 1 N s
129 -3.336749 6 H s 139 3.002831 7 H s
44 -2.400059 2 C px 130 -2.233241 6 H s
104 1.911240 4 N pz 140 1.919530 7 H s
17 -1.845716 1 N pz 119 -1.765795 5 H s
Vector 34 Occ=0.000000D+00 E= 2.061354D-01
MO Center= -3.7D-01, -5.1D-01, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.877517 1 N pz 119 -3.237595 5 H s
129 3.133804 6 H s 139 2.635260 7 H s
104 1.783635 4 N pz 46 -1.347235 2 C pz
120 -1.295046 5 H s 45 1.252496 2 C py
97 -1.224230 4 N s 130 1.158590 6 H s
Vector 35 Occ=0.000000D+00 E= 2.374577D-01
MO Center= 1.3D-01, 3.6D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.694340 2 C s 101 -13.543958 4 N s
14 -10.345459 1 N s 39 7.019014 2 C s
46 -4.002465 2 C pz 149 3.737469 8 H s
104 -3.101011 4 N pz 129 2.898356 6 H s
17 2.115623 1 N pz 72 -2.046345 3 O s
Vector 36 Occ=0.000000D+00 E= 2.445655D-01
MO Center= 2.0D-01, -4.9D-01, 4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.031545 1 N s 43 -6.197430 2 C s
17 4.086133 1 N pz 102 -3.992502 4 N px
119 -3.626674 5 H s 139 -3.350512 7 H s
149 2.881861 8 H s 44 2.814978 2 C px
101 2.296856 4 N s 72 -2.230744 3 O s
Vector 37 Occ=0.000000D+00 E= 2.525028D-01
MO Center= 7.7D-02, -1.2D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.348179 1 N s 101 -10.102857 4 N s
44 4.798492 2 C px 15 4.485523 1 N px
102 3.475777 4 N px 104 -3.248966 4 N pz
120 2.514935 5 H s 10 -2.322046 1 N s
150 -2.240017 8 H s 97 2.096946 4 N s
Vector 38 Occ=0.000000D+00 E= 2.805745D-01
MO Center= 6.4D-01, -3.8D-01, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.511456 2 C s 39 4.306344 2 C s
46 -4.169770 2 C pz 101 -3.534279 4 N s
14 -3.375276 1 N s 102 2.991765 4 N px
75 2.874613 3 O pz 44 -2.535128 2 C px
139 2.338230 7 H s 104 1.980926 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.868606D-01
MO Center= 5.7D-01, 1.5D-02, 7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.546528 4 N px 101 -3.557246 4 N s
43 3.254846 2 C s 139 3.100158 7 H s
149 -3.077411 8 H s 46 -2.589744 2 C pz
119 2.550928 5 H s 17 -2.308611 1 N pz
44 -2.275745 2 C px 45 2.062807 2 C py
Vector 40 Occ=0.000000D+00 E= 2.936439D-01
MO Center= -8.7D-02, -7.9D-03, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.400444 2 C s 14 4.154500 1 N s
101 3.712115 4 N s 46 1.802396 2 C pz
97 1.645081 4 N s 72 -1.440967 3 O s
10 1.426240 1 N s 120 -1.188098 5 H s
119 -1.180245 5 H s 150 -1.166638 8 H s
Vector 41 Occ=0.000000D+00 E= 3.242953D-01
MO Center= 4.2D-01, -1.4D-01, 8.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.729692 1 N s 101 -10.222182 4 N s
44 8.092838 2 C px 46 -4.585538 2 C pz
73 -2.836507 3 O px 150 -2.544801 8 H s
120 2.503007 5 H s 40 2.395812 2 C px
149 1.855322 8 H s 119 -1.812877 5 H s
Vector 42 Occ=0.000000D+00 E= 3.528503D-01
MO Center= 3.6D-01, -6.3D-02, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.414854 3 O s 14 -5.697554 1 N s
102 -4.359055 4 N px 104 -4.324667 4 N pz
101 -4.058560 4 N s 149 3.742306 8 H s
43 3.705042 2 C s 139 -3.516598 7 H s
39 -3.387607 2 C s 140 -2.879438 7 H s
Vector 43 Occ=0.000000D+00 E= 4.010497D-01
MO Center= -2.5D-01, 1.7D-01, 3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.602007 3 O s 14 -3.337364 1 N s
42 -2.648154 2 C pz 129 2.408215 6 H s
44 -1.806421 2 C px 119 -1.429282 5 H s
75 -1.280481 3 O pz 139 -1.261146 7 H s
130 -1.234443 6 H s 13 1.146204 1 N pz
Vector 44 Occ=0.000000D+00 E= 4.382149D-01
MO Center= 2.2D-01, 4.4D-02, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.646481 4 N px 139 5.845015 7 H s
149 -5.666227 8 H s 104 2.977795 4 N pz
101 -2.863925 4 N s 46 -2.730113 2 C pz
14 2.363177 1 N s 42 -1.956637 2 C pz
40 -1.815124 2 C px 119 -1.596053 5 H s
Vector 45 Occ=0.000000D+00 E= 4.903210D-01
MO Center= -5.4D-01, 1.6D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.441117 2 C s 43 3.199145 2 C s
35 -2.475983 2 C s 72 -2.356165 3 O s
129 -2.005067 6 H s 149 -1.613210 8 H s
119 -1.558150 5 H s 15 -1.536594 1 N px
10 1.468229 1 N s 56 -1.450048 2 C dyy
Vector 46 Occ=0.000000D+00 E= 5.027264D-01
MO Center= -2.5D-01, 1.3D-01, -9.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.329124 7 H s 104 3.329640 4 N pz
129 -3.185821 6 H s 44 -2.858933 2 C px
15 -2.350395 1 N px 40 -1.832585 2 C px
119 -1.808250 5 H s 149 1.508901 8 H s
46 1.115059 2 C pz 120 -1.017952 5 H s
center of mass
--------------
x = 0.05233711 y = -0.01893554 z = 0.08971399
moments of inertia (a.u.)
------------------
163.641540739064 -0.379087623302 6.374076810995
-0.379087623302 333.070662080845 9.646166090458
6.374076810995 9.646166090458 171.577285903965
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.803057 -0.401529 -0.401529 -0.000000
1 0 1 0 0.398184 0.199092 0.199092 0.000000
1 0 0 1 -1.463388 -0.731694 -0.731694 -0.000000
2 2 0 0 -14.366990 -58.284116 -58.284116 102.201241
2 1 1 0 -1.079571 -0.034003 -0.034003 -1.011566
2 1 0 1 -2.618444 2.501966 2.501966 -7.622376
2 0 2 0 -19.557344 -10.168055 -10.168055 0.778766
2 0 1 1 -0.172343 2.702804 2.702804 -5.577951
2 0 0 2 -17.013753 -55.085318 -55.085318 93.156882
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.461398 -0.102060 0.115619 0.038640 -0.014686 0.013178
2 C 0.131174 -0.014921 0.227441 -0.006113 -0.000164 -0.000675
3 O 1.283480 -0.138955 2.218596 0.000258 -0.000567 0.000725
4 N 1.335952 0.109877 -2.068158 0.000014 -0.001296 -0.000947
5 H -3.389669 0.231188 1.789878 -0.012625 0.003809 0.014157
6 H -3.450085 0.600967 -1.460043 -0.020634 0.011919 -0.026264
7 H 0.432381 0.184893 -3.730701 0.000270 0.000694 -0.000197
8 H 3.230606 0.129399 -2.044775 0.000191 0.000291 0.000024
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.98 |
----------------------------------------
| WALL | 0.04 | 32.98 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -225.35561169 0.0D+00 0.03864 0.01217 0.00000 0.00000 149.4
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 149.5
Time prior to 1st pass: 149.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3568827317 -3.49D+02 4.53D-04 9.09D-03 160.4
d= 0,ls=0.0,diis 2 -225.3576755979 -7.93D-04 1.95D-04 1.76D-03 171.5
d= 0,ls=0.0,diis 3 -225.3576817992 -6.20D-06 1.06D-04 1.73D-03 182.5
d= 0,ls=0.0,diis 4 -225.3578504842 -1.69D-04 2.67D-05 4.41D-05 193.6
d= 0,ls=0.0,diis 5 -225.3578532145 -2.73D-06 1.20D-05 1.25D-05 204.7
d= 0,ls=0.0,diis 6 -225.3578542671 -1.05D-06 2.23D-06 4.37D-07 215.6
d= 0,ls=0.0,diis 7 -225.3578543049 -3.77D-08 6.17D-07 5.58D-08 226.7
Total DFT energy = -225.357854304879
One electron energy = -551.144822814092
Coulomb energy = 231.561610722722
Exchange-Corr. energy = -29.384137769397
Nuclear repulsion energy = 123.609495555888
Numeric. integr. density = 32.000003833008
Total iterative time = 77.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030653D+01
MO Center= 6.1D-02, -9.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565303 2 C s 31 0.453156 2 C s
Vector 5 Occ=2.000000D+00 E=-1.050631D+00
MO Center= 3.2D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402296 3 O s 35 0.269828 2 C s
68 0.257274 3 O s 93 0.155656 4 N s
Vector 6 Occ=2.000000D+00 E=-9.267748D-01
MO Center= -6.5D-02, 2.5D-02, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.308963 4 N s 6 0.288341 1 N s
64 -0.282058 3 O s 68 -0.196597 3 O s
97 0.158926 4 N s
Vector 7 Occ=2.000000D+00 E=-8.891756D-01
MO Center= -3.2D-01, 5.2D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367039 1 N s 93 -0.352548 4 N s
10 0.186819 1 N s 97 -0.187159 4 N s
Vector 8 Occ=2.000000D+00 E=-6.258048D-01
MO Center= -1.1D-01, 3.7D-02, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319223 2 C s 7 0.177932 1 N px
96 0.165448 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.636298D-01
MO Center= -9.7D-02, 5.0D-02, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.226634 4 N pz 138 -0.181813 7 H s
36 0.176044 2 C px 7 -0.159110 1 N px
92 0.158009 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.505552D-01
MO Center= -4.7D-01, 5.8D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227059 1 N pz 128 -0.173527 6 H s
94 0.168145 4 N px 5 0.161972 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.823431D-01
MO Center= -3.3D-01, 3.7D-02, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222440 4 N px 9 -0.190666 1 N pz
118 -0.183867 5 H s 148 0.170051 8 H s
7 0.163573 1 N px 90 0.155262 4 N px
Vector 12 Occ=2.000000D+00 E=-4.336171D-01
MO Center= 1.0D-01, -4.4D-02, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.249657 2 C py 66 0.195495 3 O py
33 0.167212 2 C py 95 0.165921 4 N py
70 0.161267 3 O py 8 0.155208 1 N py
Vector 13 Occ=2.000000D+00 E=-4.213872D-01
MO Center= 5.5D-01, -3.2D-02, 9.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.295948 3 O s 67 0.284359 3 O pz
64 0.224186 3 O s 63 0.203381 3 O pz
71 0.188258 3 O pz 38 -0.180070 2 C pz
65 0.157618 3 O px
Vector 14 Occ=2.000000D+00 E=-2.877240D-01
MO Center= -5.3D-01, -8.0D-02, -8.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316878 1 N py 12 0.286744 1 N py
4 0.214948 1 N py 95 -0.213877 4 N py
99 -0.198467 4 N py
Vector 15 Occ=2.000000D+00 E=-2.781700D-01
MO Center= 6.1D-01, -2.9D-03, 2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.296559 3 O py 95 -0.291061 4 N py
99 -0.279259 4 N py 70 0.258377 3 O py
62 0.202516 3 O py 91 -0.194842 4 N py
Vector 16 Occ=2.000000D+00 E=-2.704430D-01
MO Center= 3.0D-01, -6.3D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.323432 3 O px 69 0.291266 3 O px
61 0.223754 3 O px 67 -0.188776 3 O pz
71 -0.167701 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.683936D-02
MO Center= -9.0D-01, 3.8D-01, -1.7D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.862386 6 H s 140 -0.853882 7 H s
43 0.810781 2 C s 101 0.419872 4 N s
14 0.417474 1 N s 97 0.321426 4 N s
129 -0.307344 6 H s 10 0.303666 1 N s
139 -0.303853 7 H s 150 -0.303437 8 H s
Vector 18 Occ=0.000000D+00 E= 4.171627D-03
MO Center= -5.0D-01, 2.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.233916 8 H s 120 -1.175257 5 H s
130 -1.156615 6 H s 140 1.098963 7 H s
44 -1.081791 2 C px 46 0.617278 2 C pz
15 -0.449041 1 N px 104 0.354947 4 N pz
129 -0.246957 6 H s 102 -0.219777 4 N px
Vector 19 Occ=0.000000D+00 E= 2.023458D-02
MO Center= -1.1D-01, 2.0D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.718481 8 H s 120 1.560486 5 H s
140 -1.567083 7 H s 130 -1.202185 6 H s
43 0.896168 2 C s 104 -0.656850 4 N pz
14 -0.635860 1 N s 101 -0.637455 4 N s
102 -0.600975 4 N px 139 -0.560466 7 H s
Vector 20 Occ=0.000000D+00 E= 3.678470D-02
MO Center= -8.8D-03, -1.1D-01, -3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.004872 7 H s 150 -0.969433 8 H s
120 0.946401 5 H s 130 -0.931306 6 H s
41 0.645689 2 C py 102 0.504525 4 N px
17 -0.501670 1 N pz 129 -0.429849 6 H s
101 -0.397801 4 N s 37 0.334475 2 C py
Vector 21 Occ=0.000000D+00 E= 4.466821D-02
MO Center= -5.7D-01, 2.2D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.865620 6 H s 140 -2.711484 7 H s
120 -2.245985 5 H s 150 2.060867 8 H s
102 -1.105401 4 N px 17 0.955350 1 N pz
14 -0.840219 1 N s 101 0.836532 4 N s
139 -0.593924 7 H s 149 0.532733 8 H s
Vector 22 Occ=0.000000D+00 E= 6.564008D-02
MO Center= 2.1D-03, 9.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.309718 2 C s 72 -2.242353 3 O s
101 -2.238745 4 N s 14 -2.109714 1 N s
150 -1.101326 8 H s 120 -0.973159 5 H s
45 0.783576 2 C py 39 0.716859 2 C s
10 0.607768 1 N s 130 -0.555750 6 H s
Vector 23 Occ=0.000000D+00 E= 7.213506D-02
MO Center= 5.9D-02, -8.5D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.655847 2 C s 45 -1.751951 2 C py
14 -1.160433 1 N s 72 -0.813302 3 O s
120 -0.611328 5 H s 74 0.507348 3 O py
101 -0.486392 4 N s 15 -0.471610 1 N px
16 0.393869 1 N py 103 0.377390 4 N py
Vector 24 Occ=0.000000D+00 E= 8.872541D-02
MO Center= 3.8D-01, -7.5D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.024083 2 C s 46 -4.505044 2 C pz
14 -3.788456 1 N s 101 -3.612160 4 N s
44 -2.908771 2 C px 72 1.931411 3 O s
130 -1.842279 6 H s 140 -1.625210 7 H s
102 1.561298 4 N px 15 -1.052512 1 N px
Vector 25 Occ=0.000000D+00 E= 1.112983D-01
MO Center= -4.7D-01, 1.1D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.931245 2 C s 149 -1.782062 8 H s
101 1.701925 4 N s 119 -1.593445 5 H s
139 -1.364384 7 H s 72 -1.331111 3 O s
97 1.182230 4 N s 140 1.180441 7 H s
10 1.117286 1 N s 130 1.088237 6 H s
Vector 26 Occ=0.000000D+00 E= 1.146936D-01
MO Center= 4.2D-02, -3.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.401569 2 C px 14 5.830571 1 N s
101 -5.690745 4 N s 46 -4.252414 2 C pz
150 -3.595733 8 H s 120 3.448832 5 H s
104 -1.587746 4 N pz 17 0.954763 1 N pz
119 -0.905374 5 H s 15 0.871581 1 N px
Vector 27 Occ=0.000000D+00 E= 1.272458D-01
MO Center= -4.0D-01, 6.9D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.480792 1 N s 16 1.466693 1 N py
103 -1.098369 4 N py 43 -0.910618 2 C s
101 0.672634 4 N s 39 -0.642677 2 C s
46 0.625479 2 C pz 129 -0.505665 6 H s
104 -0.469999 4 N pz 120 -0.458295 5 H s
Vector 28 Occ=0.000000D+00 E= 1.326020D-01
MO Center= -1.5D-01, 7.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.458411 2 C s 101 2.453621 4 N s
104 -2.349528 4 N pz 39 2.206779 2 C s
14 1.913227 1 N s 120 -1.710640 5 H s
15 -1.673223 1 N px 150 -1.512490 8 H s
46 1.492598 2 C pz 97 -1.289087 4 N s
Vector 29 Occ=0.000000D+00 E= 1.441298D-01
MO Center= -7.1D-01, 1.1D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.165982 1 N pz 130 2.031817 6 H s
43 -1.932661 2 C s 140 -1.700861 7 H s
15 1.691473 1 N px 45 -1.645541 2 C py
129 1.381059 6 H s 103 1.224389 4 N py
101 1.189752 4 N s 119 -1.063601 5 H s
Vector 30 Occ=0.000000D+00 E= 1.451009D-01
MO Center= -5.8D-01, 1.4D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.233808 4 N px 17 -2.381885 1 N pz
15 2.144923 1 N px 14 -1.971009 1 N s
130 1.824368 6 H s 44 -1.628550 2 C px
119 1.464391 5 H s 140 -1.455592 7 H s
150 -1.031063 8 H s 149 -0.973548 8 H s
Vector 31 Occ=0.000000D+00 E= 1.546022D-01
MO Center= 6.7D-02, 1.6D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -2.638415 8 H s 140 2.621142 7 H s
120 -1.898040 5 H s 14 1.806711 1 N s
104 1.632379 4 N pz 72 -1.588263 3 O s
130 1.267674 6 H s 102 1.248745 4 N px
10 -1.218250 1 N s 17 1.018315 1 N pz
Vector 32 Occ=0.000000D+00 E= 1.702773D-01
MO Center= -8.5D-01, 1.9D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.551481 6 H s 120 3.321964 5 H s
140 3.234179 7 H s 102 2.773371 4 N px
150 -2.681535 8 H s 17 -2.385489 1 N pz
14 1.528586 1 N s 10 -1.182941 1 N s
104 1.117141 4 N pz 97 1.105338 4 N s
Vector 33 Occ=0.000000D+00 E= 1.918414D-01
MO Center= -4.4D-01, 1.1D-01, -6.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.401071 4 N s 14 -3.919924 1 N s
129 3.443778 6 H s 139 -3.204965 7 H s
44 2.471611 2 C px 104 -1.884343 4 N pz
130 1.864552 6 H s 119 1.836652 5 H s
140 -1.636151 7 H s 16 -1.513419 1 N py
Vector 34 Occ=0.000000D+00 E= 2.077926D-01
MO Center= -3.8D-01, -4.9D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.686643 1 N pz 129 3.808058 6 H s
119 -3.250156 5 H s 139 2.513605 7 H s
104 1.793952 4 N pz 45 1.266521 2 C py
46 -1.263271 2 C pz 16 -1.218396 1 N py
103 -1.044732 4 N py 97 -1.025476 4 N s
Vector 35 Occ=0.000000D+00 E= 2.375888D-01
MO Center= 1.5D-01, 4.0D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.471547 2 C s 101 -13.363595 4 N s
14 -10.228817 1 N s 39 6.986604 2 C s
46 -4.005651 2 C pz 149 3.888000 8 H s
129 3.290534 6 H s 104 -3.194783 4 N pz
17 2.436075 1 N pz 72 -2.101197 3 O s
Vector 36 Occ=0.000000D+00 E= 2.440498D-01
MO Center= 1.2D-01, -5.3D-01, 4.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.248844 1 N s 43 -7.286637 2 C s
17 4.039255 1 N pz 102 -3.914288 4 N px
119 -3.734603 5 H s 139 -3.324148 7 H s
101 3.082517 4 N s 44 2.766251 2 C px
149 2.650117 8 H s 72 -2.023868 3 O s
Vector 37 Occ=0.000000D+00 E= 2.528177D-01
MO Center= 9.8D-02, -1.0D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.408341 1 N s 101 -9.965018 4 N s
44 4.900761 2 C px 15 4.382222 1 N px
102 3.594960 4 N px 104 -3.262933 4 N pz
120 2.604598 5 H s 150 -2.371630 8 H s
10 -2.334145 1 N s 97 2.176266 4 N s
Vector 38 Occ=0.000000D+00 E= 2.792100D-01
MO Center= 6.3D-01, -3.3D-01, 1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.793901 2 C s 46 -4.144663 2 C pz
39 4.075322 2 C s 102 3.503242 4 N px
101 -3.162489 4 N s 14 -3.060233 1 N s
75 3.010043 3 O pz 44 -2.676996 2 C px
139 2.469350 7 H s 104 2.094425 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.848498D-01
MO Center= 3.2D-01, 1.1D-02, 3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.412787 4 N px 149 -2.789970 8 H s
43 2.462629 2 C s 17 -2.019822 1 N pz
139 1.883436 7 H s 45 1.858863 2 C py
74 -1.721231 3 O py 150 -1.705176 8 H s
14 1.691420 1 N s 97 1.670994 4 N s
Vector 40 Occ=0.000000D+00 E= 2.897708D-01
MO Center= 5.4D-02, -2.6D-02, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.283129 4 N s 39 -4.971059 2 C s
14 4.736481 1 N s 46 3.142983 2 C pz
119 -2.602655 5 H s 102 -2.411009 4 N px
139 -2.379285 7 H s 43 -2.269453 2 C s
44 2.213643 2 C px 104 -1.807925 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.237612D-01
MO Center= 4.3D-01, -1.3D-01, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.854740 1 N s 101 -10.159493 4 N s
44 8.112019 2 C px 46 -4.582608 2 C pz
73 -2.789436 3 O px 120 2.633147 5 H s
150 -2.509107 8 H s 40 2.378800 2 C px
119 -2.005527 5 H s 149 1.840341 8 H s
Vector 42 Occ=0.000000D+00 E= 3.520769D-01
MO Center= 2.9D-01, -4.3D-02, 3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.248678 3 O s 14 -4.805297 1 N s
101 -4.401983 4 N s 102 -4.382316 4 N px
104 -4.375762 4 N pz 149 3.840931 8 H s
39 -3.544587 2 C s 43 3.516847 2 C s
139 -3.502895 7 H s 140 -2.810956 7 H s
Vector 43 Occ=0.000000D+00 E= 3.979725D-01
MO Center= -6.9D-02, 1.3D-01, 6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.665612 3 O s 14 4.292936 1 N s
42 2.498525 2 C pz 44 2.218121 2 C px
129 -2.193173 6 H s 139 1.686311 7 H s
75 1.451929 3 O pz 15 1.290425 1 N px
119 1.145288 5 H s 43 -1.098018 2 C s
Vector 44 Occ=0.000000D+00 E= 4.392379D-01
MO Center= 2.4D-01, 4.9D-02, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.627399 4 N px 149 -5.815026 8 H s
139 5.642471 7 H s 104 2.870763 4 N pz
46 -2.722343 2 C pz 101 -2.635160 4 N s
42 -2.245242 2 C pz 14 2.182775 1 N s
72 2.060501 3 O s 40 -1.744947 2 C px
Vector 45 Occ=0.000000D+00 E= 4.918140D-01
MO Center= -2.0D-01, 1.3D-01, -6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.565419 2 C s 43 3.605343 2 C s
72 -2.900454 3 O s 35 -2.720607 2 C s
149 -1.776378 8 H s 139 -1.709766 7 H s
56 -1.583842 2 C dyy 104 -1.433667 4 N pz
58 -1.423427 2 C dzz 53 -1.371883 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.067129D-01
MO Center= -4.7D-01, 1.7D-01, -7.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.531077 7 H s 104 3.237413 4 N pz
129 -3.036672 6 H s 44 -2.925233 2 C px
15 -2.483805 1 N px 39 2.416790 2 C s
119 -2.017781 5 H s 40 -1.863389 2 C px
149 1.451505 8 H s 43 1.357990 2 C s
center of mass
--------------
x = 0.03493057 y = -0.01329170 z = 0.08499570
moments of inertia (a.u.)
------------------
162.877924868266 -0.198468325741 6.060005784681
-0.198468325741 334.328234450493 9.574609581240
6.060005784681 9.574609581240 173.492349817333
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.749202 -0.133360 -0.133360 -0.482481
1 0 1 0 0.384428 0.113644 0.113644 0.157140
1 0 0 1 -1.458503 -0.663809 -0.663809 -0.130885
2 2 0 0 -14.550384 -58.694740 -58.694740 102.839095
2 1 1 0 -1.069038 -0.016225 -0.016225 -1.036588
2 1 0 1 -2.590054 2.471902 2.471902 -7.533858
2 0 2 0 -19.523274 -10.130449 -10.130449 0.737623
2 0 1 1 -0.172069 2.667789 2.667789 -5.507647
2 0 0 2 -16.946541 -54.824668 -54.824668 92.702795
Line search:
step= 1.00 grad=-4.8D-03 hess= 2.6D-03 energy= -225.357854 mode=accept
new step= 1.00 predicted energy= -225.357854
--------
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 -1.32736386 -0.04539521 0.05003657
2 C 6.0000 0.06135470 -0.00974501 0.11917873
3 O 8.0000 0.67153322 -0.07060076 1.17222760
4 N 7.0000 0.70489812 0.06151231 -1.09173441
5 H 1.0000 -1.77078518 0.11751903 0.94080529
6 H 1.0000 -1.80366919 0.31252442 -0.75637762
7 H 1.0000 0.22865903 0.09480524 -1.97329982
8 H 1.0000 1.70734341 0.06876273 -1.08139759
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6094955559
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4824813401 0.1571401431 -0.1308850602
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 227.3
Time prior to 1st pass: 227.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3578543104 -3.49D+02 1.74D-07 3.50D-10 238.4
d= 0,ls=0.0,diis 2 -225.3578543104 -1.12D-11 6.16D-08 2.66D-10 249.4
Total DFT energy = -225.357854310430
One electron energy = -551.145004070938
Coulomb energy = 231.561818205117
Exchange-Corr. energy = -29.384164000496
Nuclear repulsion energy = 123.609495555888
Numeric. integr. density = 32.000003833055
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030653D+01
MO Center= 6.1D-02, -9.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565303 2 C s 31 0.453156 2 C s
Vector 5 Occ=2.000000D+00 E=-1.050631D+00
MO Center= 3.2D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402295 3 O s 35 0.269828 2 C s
68 0.257274 3 O s 93 0.155657 4 N s
Vector 6 Occ=2.000000D+00 E=-9.267746D-01
MO Center= -6.5D-02, 2.5D-02, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.308969 4 N s 6 0.288333 1 N s
64 -0.282058 3 O s 68 -0.196598 3 O s
97 0.158928 4 N s
Vector 7 Occ=2.000000D+00 E=-8.891751D-01
MO Center= -3.2D-01, 5.2D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367044 1 N s 93 -0.352542 4 N s
10 0.186823 1 N s 97 -0.187156 4 N s
Vector 8 Occ=2.000000D+00 E=-6.258045D-01
MO Center= -1.1D-01, 3.7D-02, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319222 2 C s 7 0.177930 1 N px
96 0.165450 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.636295D-01
MO Center= -9.7D-02, 5.0D-02, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.226636 4 N pz 138 -0.181819 7 H s
36 0.176043 2 C px 7 -0.159108 1 N px
92 0.158011 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.505545D-01
MO Center= -4.7D-01, 5.8D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227062 1 N pz 128 -0.173531 6 H s
94 0.168144 4 N px 5 0.161974 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.823424D-01
MO Center= -3.3D-01, 3.7D-02, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222437 4 N px 9 -0.190668 1 N pz
118 -0.183868 5 H s 148 0.170050 8 H s
7 0.163573 1 N px 90 0.155260 4 N px
Vector 12 Occ=2.000000D+00 E=-4.336171D-01
MO Center= 1.0D-01, -4.4D-02, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.249657 2 C py 66 0.195495 3 O py
33 0.167212 2 C py 95 0.165922 4 N py
70 0.161267 3 O py 8 0.155207 1 N py
Vector 13 Occ=2.000000D+00 E=-4.213869D-01
MO Center= 5.5D-01, -3.2D-02, 9.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.295948 3 O s 67 0.284359 3 O pz
64 0.224186 3 O s 63 0.203381 3 O pz
71 0.188257 3 O pz 38 -0.180070 2 C pz
65 0.157619 3 O px
Vector 14 Occ=2.000000D+00 E=-2.877233D-01
MO Center= -5.3D-01, -8.0D-02, -8.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316876 1 N py 12 0.286742 1 N py
4 0.214947 1 N py 95 -0.213885 4 N py
99 -0.198475 4 N py
Vector 15 Occ=2.000000D+00 E=-2.781701D-01
MO Center= 6.1D-01, -2.9D-03, 2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.296561 3 O py 95 -0.291055 4 N py
99 -0.279253 4 N py 70 0.258378 3 O py
62 0.202517 3 O py 91 -0.194837 4 N py
Vector 16 Occ=2.000000D+00 E=-2.704427D-01
MO Center= 3.0D-01, -6.3D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.323430 3 O px 69 0.291264 3 O px
61 0.223752 3 O px 67 -0.188776 3 O pz
71 -0.167701 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.683928D-02
MO Center= -9.0D-01, 3.8D-01, -1.7D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.862362 6 H s 140 -0.853904 7 H s
43 0.810769 2 C s 101 0.419889 4 N s
14 0.417463 1 N s 97 0.321428 4 N s
129 -0.307333 6 H s 10 0.303658 1 N s
139 -0.303861 7 H s 150 -0.303448 8 H s
Vector 18 Occ=0.000000D+00 E= 4.171815D-03
MO Center= -5.0D-01, 2.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.233936 8 H s 120 -1.175245 5 H s
130 -1.156639 6 H s 140 1.098933 7 H s
44 -1.081792 2 C px 46 0.617280 2 C pz
15 -0.449048 1 N px 104 0.354938 4 N pz
129 -0.246961 6 H s 102 -0.219785 4 N px
Vector 19 Occ=0.000000D+00 E= 2.023466D-02
MO Center= -1.1D-01, 2.0D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.718516 8 H s 120 1.560446 5 H s
140 -1.567168 7 H s 130 -1.202095 6 H s
43 0.896170 2 C s 104 -0.656866 4 N pz
14 -0.635877 1 N s 101 -0.637436 4 N s
102 -0.600994 4 N px 139 -0.560485 7 H s
Vector 20 Occ=0.000000D+00 E= 3.678472D-02
MO Center= -8.8D-03, -1.1D-01, -3.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.004842 7 H s 150 -0.969399 8 H s
120 0.946412 5 H s 130 -0.931310 6 H s
41 0.645690 2 C py 102 0.504516 4 N px
17 -0.501679 1 N pz 129 -0.429856 6 H s
101 -0.397801 4 N s 37 0.334475 2 C py
Vector 21 Occ=0.000000D+00 E= 4.466845D-02
MO Center= -5.7D-01, 2.2D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.865649 6 H s 140 -2.711454 7 H s
120 -2.246029 5 H s 150 2.060833 8 H s
102 -1.105393 4 N px 17 0.955363 1 N pz
14 -0.840220 1 N s 101 0.836535 4 N s
139 -0.593908 7 H s 149 0.532731 8 H s
Vector 22 Occ=0.000000D+00 E= 6.563977D-02
MO Center= 2.1D-03, 9.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.309635 2 C s 72 -2.242299 3 O s
101 -2.238752 4 N s 14 -2.109658 1 N s
150 -1.101342 8 H s 120 -0.973118 5 H s
45 0.783668 2 C py 39 0.716861 2 C s
10 0.607767 1 N s 130 -0.555770 6 H s
Vector 23 Occ=0.000000D+00 E= 7.213528D-02
MO Center= 5.9D-02, -8.5D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.656130 2 C s 45 -1.751911 2 C py
14 -1.160489 1 N s 72 -0.813438 3 O s
120 -0.611359 5 H s 74 0.507337 3 O py
101 -0.486494 4 N s 15 -0.471602 1 N px
16 0.393860 1 N py 103 0.377379 4 N py
Vector 24 Occ=0.000000D+00 E= 8.872535D-02
MO Center= 3.8D-01, -7.5D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.024058 2 C s 46 -4.505002 2 C pz
14 -3.788511 1 N s 101 -3.612081 4 N s
44 -2.908833 2 C px 72 1.931411 3 O s
130 -1.842268 6 H s 140 -1.625211 7 H s
102 1.561310 4 N px 15 -1.052514 1 N px
Vector 25 Occ=0.000000D+00 E= 1.112984D-01
MO Center= -4.7D-01, 1.1D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.931223 2 C s 149 -1.782106 8 H s
101 1.702324 4 N s 119 -1.593367 5 H s
139 -1.364404 7 H s 72 -1.331124 3 O s
97 1.182250 4 N s 140 1.180463 7 H s
10 1.117250 1 N s 130 1.088237 6 H s
Vector 26 Occ=0.000000D+00 E= 1.146939D-01
MO Center= 4.2D-02, -3.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.401547 2 C px 14 5.830601 1 N s
101 -5.690620 4 N s 46 -4.252389 2 C pz
150 -3.595781 8 H s 120 3.448750 5 H s
104 -1.587760 4 N pz 17 0.954846 1 N pz
119 -0.905489 5 H s 15 0.871525 1 N px
Vector 27 Occ=0.000000D+00 E= 1.272458D-01
MO Center= -4.0D-01, 6.9D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.480899 1 N s 16 1.466684 1 N py
103 -1.098380 4 N py 43 -0.910592 2 C s
101 0.672498 4 N s 39 -0.642665 2 C s
46 0.625400 2 C pz 129 -0.505668 6 H s
104 -0.470031 4 N pz 120 -0.458243 5 H s
Vector 28 Occ=0.000000D+00 E= 1.326020D-01
MO Center= -1.5D-01, 7.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.458369 2 C s 101 2.453718 4 N s
104 -2.349566 4 N pz 39 2.206764 2 C s
14 1.913155 1 N s 120 -1.710646 5 H s
15 -1.673136 1 N px 150 -1.512470 8 H s
46 1.492631 2 C pz 97 -1.289115 4 N s
Vector 29 Occ=0.000000D+00 E= 1.441299D-01
MO Center= -7.1D-01, 1.1D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.166404 1 N pz 130 2.031488 6 H s
43 -1.932921 2 C s 140 -1.700564 7 H s
15 1.691111 1 N px 45 -1.645633 2 C py
129 1.381190 6 H s 103 1.224437 4 N py
101 1.189670 4 N s 119 -1.063853 5 H s
Vector 30 Occ=0.000000D+00 E= 1.451011D-01
MO Center= -5.8D-01, 1.4D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.233703 4 N px 17 -2.381452 1 N pz
15 2.145279 1 N px 14 -1.971010 1 N s
130 1.824782 6 H s 44 -1.628435 2 C px
119 1.464211 5 H s 140 -1.455836 7 H s
150 -1.030990 8 H s 149 -0.973510 8 H s
Vector 31 Occ=0.000000D+00 E= 1.546022D-01
MO Center= 6.7D-02, 1.6D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -2.638478 8 H s 140 2.621300 7 H s
120 -1.897939 5 H s 14 1.806778 1 N s
104 1.632457 4 N pz 72 -1.588259 3 O s
130 1.267494 6 H s 102 1.248801 4 N px
10 -1.218304 1 N s 17 1.018256 1 N pz
Vector 32 Occ=0.000000D+00 E= 1.702777D-01
MO Center= -8.5D-01, 1.9D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.551516 6 H s 120 3.322046 5 H s
140 3.234061 7 H s 102 2.773313 4 N px
150 -2.681437 8 H s 17 -2.385534 1 N pz
14 1.528539 1 N s 10 -1.182897 1 N s
104 1.117054 4 N pz 97 1.105372 4 N s
Vector 33 Occ=0.000000D+00 E= 1.918415D-01
MO Center= -4.4D-01, 1.1D-01, -6.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.401151 4 N s 14 -3.919936 1 N s
129 3.443743 6 H s 139 -3.204989 7 H s
44 2.471600 2 C px 104 -1.884338 4 N pz
130 1.864573 6 H s 119 1.836701 5 H s
140 -1.636160 7 H s 16 -1.513409 1 N py
Vector 34 Occ=0.000000D+00 E= 2.077930D-01
MO Center= -3.8D-01, -4.9D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.686620 1 N pz 129 3.808105 6 H s
119 -3.250099 5 H s 139 2.513608 7 H s
104 1.793954 4 N pz 45 1.266508 2 C py
46 -1.263281 2 C pz 16 -1.218405 1 N py
103 -1.044718 4 N py 97 -1.025472 4 N s
Vector 35 Occ=0.000000D+00 E= 2.375885D-01
MO Center= 1.5D-01, 4.0D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.471363 2 C s 101 -13.363589 4 N s
14 -10.228514 1 N s 39 6.986583 2 C s
46 -4.005683 2 C pz 149 3.888059 8 H s
129 3.290548 6 H s 104 -3.194841 4 N pz
17 2.436166 1 N pz 72 -2.101228 3 O s
Vector 36 Occ=0.000000D+00 E= 2.440499D-01
MO Center= 1.2D-01, -5.3D-01, 4.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.248991 1 N s 43 -7.287027 2 C s
17 4.039260 1 N pz 102 -3.914275 4 N px
119 -3.734656 5 H s 139 -3.324133 7 H s
101 3.082891 4 N s 44 2.766207 2 C px
149 2.650028 8 H s 72 -2.023795 3 O s
Vector 37 Occ=0.000000D+00 E= 2.528178D-01
MO Center= 9.8D-02, -1.0D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.408355 1 N s 101 -9.964963 4 N s
44 4.900754 2 C px 15 4.382248 1 N px
102 3.594939 4 N px 104 -3.262926 4 N pz
120 2.604598 5 H s 150 -2.371617 8 H s
10 -2.334161 1 N s 97 2.176250 4 N s
Vector 38 Occ=0.000000D+00 E= 2.792100D-01
MO Center= 6.3D-01, -3.3D-01, 1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.794007 2 C s 46 -4.144699 2 C pz
39 4.075391 2 C s 102 3.503273 4 N px
101 -3.162527 4 N s 14 -3.060385 1 N s
75 3.010064 3 O pz 44 -2.677070 2 C px
139 2.469369 7 H s 104 2.094446 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.848497D-01
MO Center= 3.2D-01, 1.1D-02, 3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.412775 4 N px 149 -2.789990 8 H s
43 2.462507 2 C s 17 -2.019845 1 N pz
139 1.883412 7 H s 45 1.858866 2 C py
74 -1.721236 3 O py 150 -1.705173 8 H s
14 1.691500 1 N s 97 1.670994 4 N s
Vector 40 Occ=0.000000D+00 E= 2.897709D-01
MO Center= 5.4D-02, -2.6D-02, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.283038 4 N s 39 -4.971008 2 C s
14 4.736421 1 N s 46 3.142925 2 C pz
119 -2.602648 5 H s 102 -2.410981 4 N px
139 -2.379261 7 H s 43 -2.269361 2 C s
44 2.213613 2 C px 104 -1.807931 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.237613D-01
MO Center= 4.3D-01, -1.3D-01, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.854879 1 N s 101 -10.159400 4 N s
44 8.112033 2 C px 46 -4.582571 2 C pz
73 -2.789416 3 O px 120 2.633142 5 H s
150 -2.509145 8 H s 40 2.378820 2 C px
119 -2.005533 5 H s 149 1.840267 8 H s
Vector 42 Occ=0.000000D+00 E= 3.520770D-01
MO Center= 2.9D-01, -4.3D-02, 3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.248716 3 O s 14 -4.805199 1 N s
101 -4.402111 4 N s 102 -4.382308 4 N px
104 -4.375765 4 N pz 149 3.840942 8 H s
39 -3.544586 2 C s 43 3.516842 2 C s
139 -3.502886 7 H s 140 -2.810941 7 H s
Vector 43 Occ=0.000000D+00 E= 3.979727D-01
MO Center= -6.9D-02, 1.3D-01, 6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.665539 3 O s 14 4.292900 1 N s
42 2.498512 2 C pz 44 2.218094 2 C px
129 -2.193168 6 H s 139 1.686329 7 H s
75 1.451919 3 O pz 15 1.290419 1 N px
119 1.145279 5 H s 43 -1.098017 2 C s
Vector 44 Occ=0.000000D+00 E= 4.392377D-01
MO Center= 2.4D-01, 4.9D-02, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.627410 4 N px 149 -5.815037 8 H s
139 5.642478 7 H s 104 2.870772 4 N pz
46 -2.722346 2 C pz 101 -2.635161 4 N s
42 -2.245257 2 C pz 14 2.182734 1 N s
72 2.060522 3 O s 40 -1.744955 2 C px
Vector 45 Occ=0.000000D+00 E= 4.918141D-01
MO Center= -2.0D-01, 1.3D-01, -6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.565407 2 C s 43 3.605341 2 C s
72 -2.900423 3 O s 35 -2.720605 2 C s
149 -1.776453 8 H s 139 -1.709940 7 H s
56 -1.583841 2 C dyy 104 -1.433815 4 N pz
58 -1.423424 2 C dzz 53 -1.371882 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.067131D-01
MO Center= -4.7D-01, 1.7D-01, -7.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.531049 7 H s 104 3.237334 4 N pz
129 -3.036676 6 H s 44 -2.925241 2 C px
15 -2.483862 1 N px 39 2.417530 2 C s
119 -2.017781 5 H s 40 -1.863390 2 C px
149 1.451451 8 H s 43 1.358301 2 C s
center of mass
--------------
x = 0.03493057 y = -0.01329170 z = 0.08499570
moments of inertia (a.u.)
------------------
162.877924868266 -0.198468325741 6.060005784681
-0.198468325741 334.328234450493 9.574609581240
6.060005784681 9.574609581240 173.492349817333
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.749214 -0.133366 -0.133366 -0.482481
1 0 1 0 0.384411 0.113635 0.113635 0.157140
1 0 0 1 -1.458495 -0.663805 -0.663805 -0.130885
2 2 0 0 -14.550377 -58.694736 -58.694736 102.839095
2 1 1 0 -1.069045 -0.016229 -0.016229 -1.036588
2 1 0 1 -2.590080 2.471889 2.471889 -7.533858
2 0 2 0 -19.523287 -10.130455 -10.130455 0.737623
2 0 1 1 -0.172070 2.667788 2.667788 -5.507647
2 0 0 2 -16.946523 -54.824659 -54.824659 92.702795
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.508354 -0.085785 0.094555 -0.006903 0.002431 -0.006164
2 C 0.115944 -0.018415 0.225215 0.000582 -0.000923 0.001955
3 O 1.269014 -0.133416 2.215189 0.003135 0.000253 0.000699
4 N 1.332064 0.116241 -2.063079 0.001928 -0.000977 0.000252
5 H -3.346299 0.222079 1.777864 0.000209 0.000039 0.002881
6 H -3.408441 0.590586 -1.429346 0.000845 -0.002007 0.001263
7 H 0.432103 0.179156 -3.728996 0.000193 0.000849 -0.000283
8 H 3.226411 0.129943 -2.043545 0.000011 0.000334 -0.000604
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.96 |
----------------------------------------
| WALL | 0.04 | 32.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -225.35785431 -2.2D-03 0.00690 0.00231 0.01876 0.04696 288.9
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 289.0
Time prior to 1st pass: 289.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3577031580 -3.49D+02 1.99D-04 1.24D-03 300.3
d= 0,ls=0.0,diis 2 -225.3578386707 -1.36D-04 4.28D-05 5.84D-05 311.3
d= 0,ls=0.0,diis 3 -225.3578398203 -1.15D-06 2.16D-05 4.73D-05 322.3
d= 0,ls=0.0,diis 4 -225.3578443674 -4.55D-06 7.10D-06 3.58D-06 333.2
d= 0,ls=0.0,diis 5 -225.3578446657 -2.98D-07 2.71D-06 4.46D-07 344.3
Total DFT energy = -225.357844665715
One electron energy = -551.503797863125
Coulomb energy = 231.744862511578
Exchange-Corr. energy = -29.386918667301
Nuclear repulsion energy = 123.788009353132
Numeric. integr. density = 32.000002370711
Total iterative time = 55.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030542D+01
MO Center= 6.1D-02, -6.6D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565294 2 C s 31 0.453142 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051748D+00
MO Center= 3.2D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401232 3 O s 35 0.270558 2 C s
68 0.256146 3 O s 93 0.154908 4 N s
Vector 6 Occ=2.000000D+00 E=-9.268413D-01
MO Center= -4.6D-02, 2.4D-02, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312306 4 N s 6 0.283978 1 N s
64 -0.283071 3 O s 68 -0.197096 3 O s
97 0.160678 4 N s
Vector 7 Occ=2.000000D+00 E=-8.895980D-01
MO Center= -3.3D-01, 5.0D-02, -4.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.369321 1 N s 93 -0.349555 4 N s
10 0.186869 1 N s 97 -0.185819 4 N s
Vector 8 Occ=2.000000D+00 E=-6.262384D-01
MO Center= -1.2D-01, 3.6D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.316692 2 C s 7 0.177030 1 N px
96 0.165983 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.634879D-01
MO Center= 4.4D-02, 5.0D-02, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.234965 4 N pz 138 -0.194249 7 H s
36 0.173640 2 C px 92 0.164078 4 N pz
7 -0.154887 1 N px
Vector 10 Occ=2.000000D+00 E=-5.484133D-01
MO Center= -6.0D-01, 5.7D-02, -2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.233835 1 N pz 128 -0.188070 6 H s
5 0.166261 1 N pz 94 0.156442 4 N px
Vector 11 Occ=2.000000D+00 E=-4.834161D-01
MO Center= -3.2D-01, 3.7D-02, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.224031 4 N px 9 -0.194909 1 N pz
118 -0.183802 5 H s 148 0.170804 8 H s
7 0.157131 1 N px 90 0.156338 4 N px
Vector 12 Occ=2.000000D+00 E=-4.344489D-01
MO Center= 9.3D-02, -4.1D-02, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250190 2 C py 66 0.195499 3 O py
33 0.167694 2 C py 95 0.165851 4 N py
70 0.161011 3 O py 8 0.156064 1 N py
Vector 13 Occ=2.000000D+00 E=-4.207860D-01
MO Center= 5.4D-01, -3.3D-02, 9.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.296935 3 O s 67 0.286718 3 O pz
64 0.224153 3 O s 63 0.205132 3 O pz
71 0.189567 3 O pz 38 -0.180290 2 C pz
65 0.155271 3 O px
Vector 14 Occ=2.000000D+00 E=-2.879690D-01
MO Center= -5.2D-01, -8.1D-02, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.315895 1 N py 12 0.285502 1 N py
95 -0.221830 4 N py 4 0.214253 1 N py
99 -0.206095 4 N py
Vector 15 Occ=2.000000D+00 E=-2.782745D-01
MO Center= 5.9D-01, -2.5D-03, 6.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.297995 3 O py 95 -0.285168 4 N py
99 -0.273730 4 N py 70 0.259530 3 O py
62 0.203481 3 O py 91 -0.190922 4 N py
Vector 16 Occ=2.000000D+00 E=-2.698913D-01
MO Center= 3.1D-01, -6.5D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.325502 3 O px 69 0.293004 3 O px
61 0.225173 3 O px 67 -0.187113 3 O pz
71 -0.166450 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.709459D-02
MO Center= -9.2D-01, 3.8D-01, -1.6D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.871997 6 H s 140 -0.844907 7 H s
43 0.812095 2 C s 14 0.419738 1 N s
101 0.407923 4 N s 97 0.317238 4 N s
129 -0.313200 6 H s 10 0.307508 1 N s
139 -0.301461 7 H s 150 -0.300344 8 H s
Vector 18 Occ=0.000000D+00 E= 3.899289D-03
MO Center= -4.4D-01, 2.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.247227 8 H s 130 -1.169127 6 H s
120 -1.138647 5 H s 140 1.092319 7 H s
44 -1.077665 2 C px 46 0.609636 2 C pz
15 -0.451293 1 N px 104 0.349569 4 N pz
129 -0.254202 6 H s 149 0.228270 8 H s
Vector 19 Occ=0.000000D+00 E= 2.021892D-02
MO Center= -1.6D-01, 2.0D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.688102 8 H s 120 1.592868 5 H s
140 -1.584653 7 H s 130 -1.163305 6 H s
43 0.891244 2 C s 104 -0.662985 4 N pz
101 -0.647560 4 N s 14 -0.641541 1 N s
102 -0.587868 4 N px 139 -0.559775 7 H s
Vector 20 Occ=0.000000D+00 E= 3.706982D-02
MO Center= -2.7D-03, -1.1D-01, -6.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.140726 7 H s 150 -1.113195 8 H s
120 1.042189 5 H s 130 -1.038315 6 H s
41 0.625781 2 C py 102 0.568717 4 N px
17 -0.526515 1 N pz 101 -0.465424 4 N s
129 -0.442750 6 H s 43 0.358141 2 C s
Vector 21 Occ=0.000000D+00 E= 4.489610D-02
MO Center= -5.6D-01, 2.0D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.776826 6 H s 140 -2.652049 7 H s
120 -2.231612 5 H s 150 1.994081 8 H s
102 -1.069163 4 N px 17 0.913037 1 N pz
14 -0.841864 1 N s 101 0.807517 4 N s
139 -0.564479 7 H s 149 0.520901 8 H s
Vector 22 Occ=0.000000D+00 E= 6.541837D-02
MO Center= -1.7D-02, 1.0D+00, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.267307 2 C s 101 -2.249009 4 N s
72 -2.205788 3 O s 14 -2.084950 1 N s
150 -1.104252 8 H s 120 -0.947799 5 H s
45 0.819742 2 C py 39 0.717390 2 C s
10 0.609602 1 N s 130 -0.576723 6 H s
Vector 23 Occ=0.000000D+00 E= 7.240273D-02
MO Center= 6.6D-02, -8.7D-01, 1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.820379 2 C s 45 -1.739857 2 C py
14 -1.255287 1 N s 72 -0.880516 3 O s
120 -0.627304 5 H s 101 -0.530755 4 N s
74 0.503127 3 O py 15 -0.487961 1 N px
16 0.392390 1 N py 103 0.380857 4 N py
Vector 24 Occ=0.000000D+00 E= 8.878660D-02
MO Center= 3.8D-01, -7.1D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.011459 2 C s 46 -4.501065 2 C pz
14 -3.788744 1 N s 101 -3.607299 4 N s
44 -2.922588 2 C px 72 1.943888 3 O s
130 -1.833754 6 H s 140 -1.641413 7 H s
102 1.563186 4 N px 15 -1.044352 1 N px
Vector 25 Occ=0.000000D+00 E= 1.114684D-01
MO Center= -4.6D-01, 1.1D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.900529 2 C s 101 1.874613 4 N s
149 -1.828047 8 H s 119 -1.481693 5 H s
72 -1.352817 3 O s 139 -1.338092 7 H s
97 1.198861 4 N s 130 1.167682 6 H s
140 1.141874 7 H s 120 -1.122733 5 H s
Vector 26 Occ=0.000000D+00 E= 1.146234D-01
MO Center= 2.9D-02, -8.0D-04, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.351403 2 C px 14 5.809777 1 N s
101 -5.671635 4 N s 46 -4.240231 2 C pz
150 -3.612687 8 H s 120 3.379939 5 H s
104 -1.557931 4 N pz 17 0.925138 1 N pz
119 -0.901401 5 H s 15 0.856645 1 N px
Vector 27 Occ=0.000000D+00 E= 1.270670D-01
MO Center= -4.0D-01, 4.2D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.673072 1 N s 16 1.482533 1 N py
103 -1.091342 4 N py 43 -0.983717 2 C s
39 -0.702169 2 C s 101 0.629663 4 N s
44 0.574727 2 C px 46 0.554865 2 C pz
104 -0.507328 4 N pz 129 -0.500481 6 H s
Vector 28 Occ=0.000000D+00 E= 1.328275D-01
MO Center= -1.3D-01, 8.0D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.455621 2 C s 101 2.412611 4 N s
104 -2.405609 4 N pz 39 2.226375 2 C s
14 2.024801 1 N s 120 -1.711260 5 H s
15 -1.681210 1 N px 150 -1.546941 8 H s
46 1.402538 2 C pz 97 -1.265608 4 N s
Vector 29 Occ=0.000000D+00 E= 1.436171D-01
MO Center= -5.5D-01, -1.7D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.749533 1 N pz 43 -2.134567 2 C s
45 -1.672247 2 C py 129 1.548626 6 H s
102 -1.510754 4 N px 119 -1.459486 5 H s
130 1.453643 6 H s 140 -1.271586 7 H s
103 1.233612 4 N py 15 1.129248 1 N px
Vector 30 Occ=0.000000D+00 E= 1.447063D-01
MO Center= -7.0D-01, 1.5D-01, -8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.942211 4 N px 15 2.476543 1 N px
130 2.358384 6 H s 14 -1.931481 1 N s
140 -1.812916 7 H s 17 -1.733049 1 N pz
44 -1.531513 2 C px 119 1.241905 5 H s
97 -0.973199 4 N s 10 0.883647 1 N s
Vector 31 Occ=0.000000D+00 E= 1.546150D-01
MO Center= -4.7D-03, 1.6D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.700519 7 H s 150 -2.475264 8 H s
120 -1.994134 5 H s 14 1.873316 1 N s
104 1.746186 4 N pz 72 -1.591714 3 O s
10 -1.253213 1 N s 130 1.133793 6 H s
17 1.089477 1 N pz 43 -1.066500 2 C s
Vector 32 Occ=0.000000D+00 E= 1.699044D-01
MO Center= -8.0D-01, 1.9D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 3.369180 5 H s 130 -3.339698 6 H s
140 3.153618 7 H s 102 2.825016 4 N px
150 -2.818680 8 H s 17 -2.190602 1 N pz
14 1.427547 1 N s 10 -1.164486 1 N s
97 1.108509 4 N s 104 0.972381 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.920833D-01
MO Center= -4.7D-01, 7.7D-02, -5.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.466108 4 N s 14 -3.992508 1 N s
129 3.552611 6 H s 139 -3.082499 7 H s
44 2.389964 2 C px 130 2.093619 6 H s
17 1.856057 1 N pz 104 -1.773827 4 N pz
119 1.691445 5 H s 140 -1.678146 7 H s
Vector 34 Occ=0.000000D+00 E= 2.072173D-01
MO Center= -3.9D-01, -4.7D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.638961 1 N pz 129 3.476399 6 H s
119 -3.407923 5 H s 139 2.669949 7 H s
104 1.789801 4 N pz 46 -1.286325 2 C pz
45 1.247693 2 C py 16 -1.150935 1 N py
101 -1.139899 4 N s 120 -1.046997 5 H s
Vector 35 Occ=0.000000D+00 E= 2.367517D-01
MO Center= 2.4D-01, 4.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.412643 2 C s 101 -12.434666 4 N s
14 -9.174655 1 N s 39 6.997010 2 C s
149 4.264341 8 H s 46 -3.797874 2 C pz
104 -3.329078 4 N pz 129 3.110782 6 H s
17 2.793735 1 N pz 72 -2.381208 3 O s
Vector 36 Occ=0.000000D+00 E= 2.437124D-01
MO Center= 6.8D-02, -5.7D-01, 3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.274592 1 N s 43 -9.327059 2 C s
101 5.254106 4 N s 102 -3.889779 4 N px
119 -3.819832 5 H s 17 3.585942 1 N pz
139 -3.380180 7 H s 44 2.537288 2 C px
149 2.196161 8 H s 15 1.824300 1 N px
Vector 37 Occ=0.000000D+00 E= 2.524762D-01
MO Center= 9.0D-02, -1.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.511612 1 N s 101 -10.264039 4 N s
44 5.055024 2 C px 15 4.471118 1 N px
104 -3.440102 4 N pz 102 3.309953 4 N px
120 2.564276 5 H s 46 -2.341099 2 C pz
150 -2.349411 8 H s 10 -2.313367 1 N s
Vector 38 Occ=0.000000D+00 E= 2.793336D-01
MO Center= 6.3D-01, -3.3D-01, 1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.960133 2 C s 39 4.304100 2 C s
46 -4.302890 2 C pz 102 3.606561 4 N px
101 -3.469903 4 N s 14 -3.095870 1 N s
75 3.108153 3 O pz 44 -2.682667 2 C px
139 2.573835 7 H s 104 2.147853 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.854186D-01
MO Center= 4.4D-01, 2.1D-02, 6.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.626732 4 N px 149 -2.770094 8 H s
43 2.630879 2 C s 139 2.208841 7 H s
17 -2.157337 1 N pz 45 2.082318 2 C py
74 -1.909499 3 O py 101 -1.908396 4 N s
119 1.847113 5 H s 150 -1.556712 8 H s
Vector 40 Occ=0.000000D+00 E= 2.918779D-01
MO Center= -5.1D-02, -2.5D-02, 8.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.016346 4 N s 39 -4.943941 2 C s
14 4.750636 1 N s 46 2.851223 2 C pz
119 -2.199315 5 H s 139 -1.929837 7 H s
44 1.772818 2 C px 43 -1.570932 2 C s
10 1.533727 1 N s 104 -1.526241 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.240592D-01
MO Center= 4.4D-01, -1.3D-01, 8.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.046584 1 N s 101 -10.082890 4 N s
44 8.182180 2 C px 46 -4.520956 2 C pz
73 -2.809738 3 O px 120 2.602126 5 H s
150 -2.521315 8 H s 40 2.401444 2 C px
119 -2.053828 5 H s 149 1.863297 8 H s
Vector 42 Occ=0.000000D+00 E= 3.523029D-01
MO Center= 3.2D-01, -1.9D-02, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.438215 3 O s 14 -5.068072 1 N s
101 -4.399389 4 N s 104 -4.375184 4 N pz
102 -4.343136 4 N px 149 3.795792 8 H s
43 3.595429 2 C s 39 -3.542604 2 C s
139 -3.526056 7 H s 140 -2.818347 7 H s
Vector 43 Occ=0.000000D+00 E= 4.009121D-01
MO Center= -1.4D-01, 1.4D-01, 3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.358092 3 O s 14 -3.799523 1 N s
42 -2.489122 2 C pz 129 2.125031 6 H s
44 -2.034111 2 C px 139 -1.573580 7 H s
75 -1.351274 3 O pz 15 -1.218773 1 N px
119 -1.162682 5 H s 130 -1.130885 6 H s
Vector 44 Occ=0.000000D+00 E= 4.390689D-01
MO Center= 2.4D-01, 5.8D-02, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.611899 4 N px 149 -5.795937 8 H s
139 5.660068 7 H s 104 2.869793 4 N pz
46 -2.743804 2 C pz 101 -2.695500 4 N s
42 -2.256781 2 C pz 14 2.223310 1 N s
72 2.052851 3 O s 40 -1.735785 2 C px
Vector 45 Occ=0.000000D+00 E= 4.922661D-01
MO Center= -2.1D-01, 1.4D-01, -7.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.535690 2 C s 43 3.631720 2 C s
72 -2.780695 3 O s 35 -2.725241 2 C s
149 -1.898414 8 H s 139 -1.613234 7 H s
56 -1.585243 2 C dyy 58 -1.426023 2 C dzz
129 -1.414464 6 H s 104 -1.389758 4 N pz
Vector 46 Occ=0.000000D+00 E= 5.050745D-01
MO Center= -4.6D-01, 1.7D-01, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.553822 7 H s 104 3.245500 4 N pz
129 -3.121867 6 H s 44 -2.965286 2 C px
15 -2.440206 1 N px 39 2.164076 2 C s
40 -1.917470 2 C px 119 -1.853568 5 H s
149 1.337716 8 H s 43 1.317540 2 C s
center of mass
--------------
x = 0.03422850 y = -0.01393533 z = 0.08681318
moments of inertia (a.u.)
------------------
162.840475358822 -0.778248791983 6.745425324882
-0.778248791983 333.033810091717 9.798708977232
6.745425324882 9.798708977232 172.376963119252
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.745502 -0.121398 -0.121398 -0.502705
1 0 1 0 0.388190 0.124691 0.124691 0.138808
1 0 0 1 -1.462354 -0.690942 -0.690942 -0.080470
2 2 0 0 -14.537600 -58.388483 -58.388483 102.239366
2 1 1 0 -1.109883 -0.170040 -0.170040 -0.769803
2 1 0 1 -2.588676 2.631677 2.631677 -7.852029
2 0 2 0 -19.512960 -10.146067 -10.146067 0.779174
2 0 1 1 -0.147551 2.734991 2.734991 -5.617533
2 0 0 2 -16.959909 -54.801556 -54.801556 92.643204
Line search:
step= 1.00 grad=-2.9D-04 hess= 3.0D-04 energy= -225.357845 mode=bracket
new step= 0.48 predicted energy= -225.357926
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -1.32479978 -0.04903415 0.05333275
2 C 6.0000 0.06141337 -0.00822761 0.11858981
3 O 8.0000 0.66915117 -0.07075171 1.17180021
4 N 7.0000 0.70420063 0.06328005 -1.09188844
5 H 1.0000 -1.76963620 0.11713779 0.93884617
6 H 1.0000 -1.80426179 0.31577690 -0.75692707
7 H 1.0000 0.22837364 0.09270368 -1.97308965
8 H 1.0000 1.70752921 0.06849781 -1.08122504
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6959689989
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4922728956 0.1482643945 -0.1064763510
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 344.9
Time prior to 1st pass: 344.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3578873111 -3.49D+02 1.03D-04 3.28D-04 355.9
d= 0,ls=0.0,diis 2 -225.3579233461 -3.60D-05 2.19D-05 1.60D-05 367.0
d= 0,ls=0.0,diis 3 -225.3579235740 -2.28D-07 1.16D-05 1.39D-05 378.1
d= 0,ls=0.0,diis 4 -225.3579248418 -1.27D-06 4.67D-06 1.43D-06 389.1
d= 0,ls=0.0,diis 5 -225.3579249534 -1.12D-07 1.66D-06 2.04D-07 400.2
Total DFT energy = -225.357924953389
One electron energy = -551.317619548906
Coulomb energy = 231.649080256801
Exchange-Corr. energy = -29.385354660201
Nuclear repulsion energy = 123.695968998918
Numeric. integr. density = 32.000003109430
Total iterative time = 55.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030599D+01
MO Center= 6.1D-02, -8.2D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565299 2 C s 31 0.453150 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051169D+00
MO Center= 3.2D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401797 3 O s 35 0.270174 2 C s
68 0.256743 3 O s 93 0.155294 4 N s
Vector 6 Occ=2.000000D+00 E=-9.268008D-01
MO Center= -5.6D-02, 2.4D-02, -1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.310641 4 N s 6 0.286174 1 N s
64 -0.282547 3 O s 68 -0.196834 3 O s
97 0.159798 4 N s
Vector 7 Occ=2.000000D+00 E=-8.893646D-01
MO Center= -3.2D-01, 5.1D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.368193 1 N s 93 -0.351051 4 N s
10 0.186879 1 N s 97 -0.186493 4 N s
Vector 8 Occ=2.000000D+00 E=-6.259930D-01
MO Center= -1.1D-01, 3.6D-02, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318002 2 C s 7 0.177451 1 N px
96 0.165766 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.634958D-01
MO Center= -2.1D-02, 5.0D-02, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.231307 4 N pz 138 -0.188673 7 H s
36 0.175075 2 C px 92 0.161401 4 N pz
7 -0.157240 1 N px
Vector 10 Occ=2.000000D+00 E=-5.495746D-01
MO Center= -5.4D-01, 5.7D-02, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231410 1 N pz 128 -0.181580 6 H s
5 0.164815 1 N pz 94 0.162147 4 N px
Vector 11 Occ=2.000000D+00 E=-4.828706D-01
MO Center= -3.2D-01, 3.7D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.223250 4 N px 9 -0.192654 1 N pz
118 -0.183836 5 H s 148 0.170445 8 H s
7 0.160540 1 N px 90 0.155810 4 N px
Vector 12 Occ=2.000000D+00 E=-4.340154D-01
MO Center= 9.7D-02, -4.2D-02, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.249946 2 C py 66 0.195527 3 O py
33 0.167465 2 C py 95 0.165902 4 N py
70 0.161168 3 O py 8 0.155617 1 N py
Vector 13 Occ=2.000000D+00 E=-4.211018D-01
MO Center= 5.4D-01, -3.2D-02, 9.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.296456 3 O s 67 0.285530 3 O pz
64 0.224201 3 O s 63 0.204250 3 O pz
71 0.188908 3 O pz 38 -0.180194 2 C pz
65 0.156516 3 O px
Vector 14 Occ=2.000000D+00 E=-2.878293D-01
MO Center= -5.3D-01, -8.0D-02, -9.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316408 1 N py 12 0.286152 1 N py
95 -0.217713 4 N py 4 0.214614 1 N py
99 -0.202151 4 N py
Vector 15 Occ=2.000000D+00 E=-2.782213D-01
MO Center= 6.0D-01, -2.6D-03, 4.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.297197 3 O py 95 -0.288275 4 N py
99 -0.276651 4 N py 70 0.258880 3 O py
62 0.202944 3 O py 91 -0.192987 4 N py
Vector 16 Occ=2.000000D+00 E=-2.701780D-01
MO Center= 3.1D-01, -6.4D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.324384 3 O px 69 0.292057 3 O px
61 0.224406 3 O px 67 -0.187951 3 O pz
71 -0.167072 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.695929D-02
MO Center= -9.1D-01, 3.8D-01, -1.6D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.867071 6 H s 140 -0.849732 7 H s
43 0.811629 2 C s 14 0.418413 1 N s
101 0.414049 4 N s 97 0.319409 4 N s
129 -0.310064 6 H s 10 0.305493 1 N s
139 -0.302758 7 H s 150 -0.301967 8 H s
Vector 18 Occ=0.000000D+00 E= 4.044628D-03
MO Center= -4.7D-01, 2.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.240757 8 H s 120 -1.157536 5 H s
130 -1.163204 6 H s 140 1.095567 7 H s
44 -1.080079 2 C px 46 0.613681 2 C pz
15 -0.450283 1 N px 104 0.352306 4 N pz
129 -0.250474 6 H s 149 0.224406 8 H s
Vector 19 Occ=0.000000D+00 E= 2.022903D-02
MO Center= -1.4D-01, 2.0D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.703979 8 H s 120 1.576236 5 H s
140 -1.576134 7 H s 130 -1.182942 6 H s
43 0.893879 2 C s 104 -0.660060 4 N pz
101 -0.642414 4 N s 14 -0.638783 1 N s
102 -0.594890 4 N px 139 -0.560353 7 H s
Vector 20 Occ=0.000000D+00 E= 3.693832D-02
MO Center= -6.1D-03, -1.1D-01, -5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.071442 7 H s 150 -1.039884 8 H s
120 0.993071 5 H s 130 -0.984447 6 H s
41 0.636308 2 C py 102 0.536152 4 N px
17 -0.514324 1 N pz 129 -0.436443 6 H s
101 -0.430915 4 N s 37 0.329347 2 C py
Vector 21 Occ=0.000000D+00 E= 4.477804D-02
MO Center= -5.6D-01, 2.1D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.823397 6 H s 140 -2.683250 7 H s
120 -2.239784 5 H s 150 2.029604 8 H s
102 -1.088212 4 N px 17 0.934665 1 N pz
14 -0.840438 1 N s 101 0.823730 4 N s
139 -0.579992 7 H s 149 0.527050 8 H s
Vector 22 Occ=0.000000D+00 E= 6.553596D-02
MO Center= -6.9D-03, 1.0D+00, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.288781 2 C s 101 -2.243686 4 N s
72 -2.224416 3 O s 14 -2.097784 1 N s
150 -1.102625 8 H s 120 -0.960848 5 H s
45 0.801879 2 C py 39 0.716883 2 C s
10 0.608697 1 N s 130 -0.565579 6 H s
Vector 23 Occ=0.000000D+00 E= 7.226936D-02
MO Center= 6.3D-02, -8.6D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.738693 2 C s 45 -1.745996 2 C py
14 -1.207329 1 N s 72 -0.847254 3 O s
120 -0.620071 5 H s 101 -0.508610 4 N s
74 0.505320 3 O py 15 -0.479616 1 N px
16 0.393275 1 N py 103 0.379064 4 N py
Vector 24 Occ=0.000000D+00 E= 8.875343D-02
MO Center= 3.8D-01, -7.3D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.018243 2 C s 46 -4.503313 2 C pz
14 -3.788834 1 N s 101 -3.610053 4 N s
44 -2.915407 2 C px 72 1.937784 3 O s
130 -1.837605 6 H s 140 -1.633360 7 H s
102 1.562324 4 N px 15 -1.048618 1 N px
Vector 25 Occ=0.000000D+00 E= 1.113944D-01
MO Center= -4.6D-01, 1.1D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.916772 2 C s 101 1.798992 4 N s
149 -1.806367 8 H s 119 -1.538274 5 H s
139 -1.352767 7 H s 72 -1.342277 3 O s
97 1.190914 4 N s 140 1.162621 7 H s
130 1.127039 6 H s 10 1.114242 1 N s
Vector 26 Occ=0.000000D+00 E= 1.146680D-01
MO Center= 3.4D-02, -1.9D-02, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.381215 2 C px 14 5.827116 1 N s
101 -5.678205 4 N s 46 -4.246051 2 C pz
150 -3.606640 8 H s 120 3.415067 5 H s
104 -1.575157 4 N pz 17 0.944269 1 N pz
119 -0.909331 5 H s 15 0.863110 1 N px
Vector 27 Occ=0.000000D+00 E= 1.271612D-01
MO Center= -4.0D-01, 5.6D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.573076 1 N s 16 1.474142 1 N py
103 -1.095041 4 N py 43 -0.946122 2 C s
39 -0.671756 2 C s 101 0.652048 4 N s
46 0.591565 2 C pz 129 -0.502629 6 H s
44 0.488032 2 C px 104 -0.488058 4 N pz
Vector 28 Occ=0.000000D+00 E= 1.327148D-01
MO Center= -1.4D-01, 7.9D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.458353 2 C s 101 2.434929 4 N s
104 -2.376638 4 N pz 39 2.216415 2 C s
14 1.964161 1 N s 120 -1.712109 5 H s
15 -1.677252 1 N px 150 -1.528948 8 H s
46 1.450767 2 C pz 97 -1.278423 4 N s
Vector 29 Occ=0.000000D+00 E= 1.439005D-01
MO Center= -6.3D-01, -5.1D-03, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.483764 1 N pz 43 -2.048646 2 C s
130 1.758106 6 H s 45 -1.676939 2 C py
140 -1.495599 7 H s 129 1.477960 6 H s
15 1.413105 1 N px 119 -1.268933 5 H s
103 1.242429 4 N py 39 -1.096456 2 C s
Vector 30 Occ=0.000000D+00 E= 1.449016D-01
MO Center= -6.4D-01, 1.5D-01, -8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.121047 4 N px 15 2.334254 1 N px
130 2.116137 6 H s 17 -2.072783 1 N pz
14 -1.964602 1 N s 140 -1.649414 7 H s
44 -1.591376 2 C px 119 1.364225 5 H s
150 -0.966352 8 H s 149 -0.919932 8 H s
Vector 31 Occ=0.000000D+00 E= 1.546117D-01
MO Center= 3.2D-02, 1.6D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.661918 7 H s 150 -2.559148 8 H s
120 -1.945660 5 H s 14 1.841232 1 N s
104 1.689667 4 N pz 72 -1.590523 3 O s
10 -1.236511 1 N s 130 1.201127 6 H s
102 1.149836 4 N px 17 1.053388 1 N pz
Vector 32 Occ=0.000000D+00 E= 1.701181D-01
MO Center= -8.3D-01, 1.9D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.450375 6 H s 120 3.347719 5 H s
140 3.193338 7 H s 102 2.797540 4 N px
150 -2.747365 8 H s 17 -2.291165 1 N pz
14 1.476697 1 N s 10 -1.174862 1 N s
97 1.108285 4 N s 104 1.044380 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.919507D-01
MO Center= -4.5D-01, 9.6D-02, -6.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.435061 4 N s 14 -3.957453 1 N s
129 3.501246 6 H s 139 -3.148541 7 H s
44 2.436161 2 C px 130 1.979308 6 H s
104 -1.833269 4 N pz 119 1.768095 5 H s
140 -1.658159 7 H s 17 1.646839 1 N pz
Vector 34 Occ=0.000000D+00 E= 2.074949D-01
MO Center= -3.8D-01, -4.8D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.671336 1 N pz 129 3.651516 6 H s
119 -3.329107 5 H s 139 2.587587 7 H s
104 1.790944 4 N pz 46 -1.275954 2 C pz
45 1.260229 2 C py 16 -1.188974 1 N py
103 -1.042853 4 N py 97 -1.025332 4 N s
Vector 35 Occ=0.000000D+00 E= 2.372116D-01
MO Center= 1.9D-01, 4.5D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.967188 2 C s 101 -12.937244 4 N s
14 -9.704933 1 N s 39 7.005017 2 C s
149 4.087913 8 H s 46 -3.917147 2 C pz
104 -3.274721 4 N pz 129 3.217268 6 H s
17 2.633049 1 N pz 72 -2.248646 3 O s
Vector 36 Occ=0.000000D+00 E= 2.438508D-01
MO Center= 9.5D-02, -5.5D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.777048 1 N s 43 -8.340510 2 C s
101 4.211658 4 N s 102 -3.918803 4 N px
17 3.818763 1 N pz 119 -3.783905 5 H s
139 -3.364013 7 H s 44 2.650717 2 C px
149 2.429012 8 H s 72 -1.931698 3 O s
Vector 37 Occ=0.000000D+00 E= 2.526421D-01
MO Center= 9.4D-02, -1.1D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.464673 1 N s 101 -10.120968 4 N s
44 4.981196 2 C px 15 4.430139 1 N px
102 3.451859 4 N px 104 -3.354683 4 N pz
120 2.585185 5 H s 150 -2.361642 8 H s
10 -2.326153 1 N s 46 -2.252234 2 C pz
Vector 38 Occ=0.000000D+00 E= 2.792778D-01
MO Center= 6.3D-01, -3.3D-01, 1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.873785 2 C s 46 -4.221708 2 C pz
39 4.189466 2 C s 102 3.547382 4 N px
101 -3.312643 4 N s 14 -3.086865 1 N s
75 3.056201 3 O pz 44 -2.681062 2 C px
139 2.518332 7 H s 104 2.119751 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.851871D-01
MO Center= 3.9D-01, 1.7D-02, 5.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.576688 4 N px 149 -2.803503 8 H s
43 2.602998 2 C s 17 -2.111951 1 N pz
139 2.088843 7 H s 45 1.985652 2 C py
74 -1.828943 3 O py 119 1.651379 5 H s
150 -1.633456 8 H s 97 1.592430 4 N s
Vector 40 Occ=0.000000D+00 E= 2.907535D-01
MO Center= -1.0D-02, -2.6D-02, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.147139 4 N s 39 -4.971561 2 C s
14 4.782684 1 N s 46 2.991151 2 C pz
119 -2.394154 5 H s 139 -2.134818 7 H s
44 1.985996 2 C px 43 -1.890900 2 C s
102 -1.864174 4 N px 104 -1.656052 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.239106D-01
MO Center= 4.4D-01, -1.3D-01, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.949118 1 N s 101 -10.124264 4 N s
44 8.146745 2 C px 46 -4.553433 2 C pz
73 -2.799839 3 O px 120 2.618864 5 H s
150 -2.515509 8 H s 40 2.389900 2 C px
119 -2.027981 5 H s 149 1.851479 8 H s
Vector 42 Occ=0.000000D+00 E= 3.522107D-01
MO Center= 3.0D-01, -3.1D-02, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.343361 3 O s 14 -4.938130 1 N s
101 -4.396339 4 N s 102 -4.366404 4 N px
104 -4.376479 4 N pz 149 3.819819 8 H s
39 -3.543636 2 C s 43 3.553990 2 C s
139 -3.515672 7 H s 140 -2.816006 7 H s
Vector 43 Occ=0.000000D+00 E= 3.993767D-01
MO Center= -1.1D-01, 1.3D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.516249 3 O s 14 -4.053088 1 N s
42 -2.494893 2 C pz 129 2.159060 6 H s
44 -2.129505 2 C px 139 -1.629934 7 H s
75 -1.402829 3 O pz 15 -1.255876 1 N px
119 -1.153848 5 H s 130 -1.103774 6 H s
Vector 44 Occ=0.000000D+00 E= 4.391810D-01
MO Center= 2.4D-01, 5.3D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.623252 4 N px 149 -5.807884 8 H s
139 5.653272 7 H s 104 2.872509 4 N pz
46 -2.732760 2 C pz 101 -2.664337 4 N s
42 -2.250662 2 C pz 14 2.205054 1 N s
72 2.053615 3 O s 40 -1.740434 2 C px
Vector 45 Occ=0.000000D+00 E= 4.920737D-01
MO Center= -2.0D-01, 1.3D-01, -7.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.551964 2 C s 43 3.616309 2 C s
72 -2.844929 3 O s 35 -2.722650 2 C s
149 -1.840080 8 H s 139 -1.675061 7 H s
56 -1.584513 2 C dyy 58 -1.424529 2 C dzz
104 -1.421180 4 N pz 53 -1.371492 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.059600D-01
MO Center= -4.7D-01, 1.7D-01, -7.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.538596 7 H s 104 3.238436 4 N pz
129 -3.082946 6 H s 44 -2.944512 2 C px
15 -2.466100 1 N px 39 2.330565 2 C s
119 -1.942203 5 H s 40 -1.889787 2 C px
149 1.389365 8 H s 43 1.350178 2 C s
center of mass
--------------
x = 0.03459065 y = -0.01360332 z = 0.08587565
moments of inertia (a.u.)
------------------
162.858189002080 -0.479725323677 6.392386418395
-0.479725323677 333.700231355186 9.682430757051
6.392386418395 9.682430757051 172.950572651476
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.747617 -0.127672 -0.127672 -0.492273
1 0 1 0 0.386238 0.118987 0.118987 0.148264
1 0 0 1 -1.460457 -0.676990 -0.676990 -0.106476
2 2 0 0 -14.544029 -58.546196 -58.546196 102.548362
2 1 1 0 -1.088863 -0.090858 -0.090858 -0.907146
2 1 0 1 -2.589530 2.549312 2.549312 -7.688155
2 0 2 0 -19.518316 -10.137755 -10.137755 0.757194
2 0 1 1 -0.160251 2.700124 2.700124 -5.560498
2 0 0 2 -16.953190 -54.813407 -54.813407 92.673624
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.503509 -0.092661 0.100784 -0.002697 0.000169 0.003027
2 C 0.116054 -0.015548 0.224102 0.000538 -0.000103 0.001507
3 O 1.264512 -0.133701 2.214381 0.001267 0.000003 -0.000660
4 N 1.330746 0.119582 -2.063370 0.000552 -0.001241 0.000139
5 H -3.344128 0.221358 1.774162 0.001047 -0.000343 -0.000201
6 H -3.409560 0.596732 -1.430385 -0.001970 0.000336 -0.003485
7 H 0.431564 0.175185 -3.728599 0.000457 0.000840 0.000210
8 H 3.226762 0.129442 -2.043219 0.000807 0.000339 -0.000537
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.03 |
----------------------------------------
| WALL | 0.04 | 33.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -225.35792495 -7.1D-05 0.00348 0.00133 0.00309 0.00688 439.8
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 439.8
Time prior to 1st pass: 439.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3579422710 -3.49D+02 1.30D-04 2.82D-04 450.8
d= 0,ls=0.0,diis 2 -225.3579743742 -3.21D-05 2.21D-05 1.28D-05 462.1
d= 0,ls=0.0,diis 3 -225.3579739287 4.46D-07 1.44D-05 1.78D-05 473.4
d= 0,ls=0.0,diis 4 -225.3579754535 -1.52D-06 5.50D-06 2.31D-06 484.4
d= 0,ls=0.0,diis 5 -225.3579756507 -1.97D-07 1.35D-06 1.56D-07 495.4
Total DFT energy = -225.357975650683
One electron energy = -551.463432426667
Coulomb energy = 231.724182505267
Exchange-Corr. energy = -29.388088192636
Nuclear repulsion energy = 123.769362463353
Numeric. integr. density = 32.000002462610
Total iterative time = 55.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030571D+01
MO Center= 6.1D-02, -8.0D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.453146 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051077D+00
MO Center= 3.1D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400581 3 O s 35 0.270620 2 C s
68 0.255869 3 O s 93 0.155904 4 N s
6 0.150449 1 N s
Vector 6 Occ=2.000000D+00 E=-9.272801D-01
MO Center= -6.3D-02, 2.5D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.307488 4 N s 6 0.287654 1 N s
64 -0.284166 3 O s 68 -0.198063 3 O s
97 0.158392 4 N s
Vector 7 Occ=2.000000D+00 E=-8.897590D-01
MO Center= -3.1D-01, 5.2D-02, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365937 1 N s 93 -0.353426 4 N s
97 -0.187607 4 N s 10 0.185488 1 N s
Vector 8 Occ=2.000000D+00 E=-6.262668D-01
MO Center= -1.2D-01, 3.8D-02, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318125 2 C s 7 0.179324 1 N px
96 0.164530 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.641063D-01
MO Center= -5.6D-02, 5.1D-02, -6.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.230138 4 N pz 138 -0.185220 7 H s
36 0.176125 2 C px 92 0.160499 4 N pz
7 -0.158284 1 N px
Vector 10 Occ=2.000000D+00 E=-5.500367D-01
MO Center= -4.9D-01, 5.7D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227907 1 N pz 128 -0.176275 6 H s
94 0.167209 4 N px 5 0.162445 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.827249D-01
MO Center= -3.3D-01, 3.8D-02, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222369 4 N px 9 -0.193680 1 N pz
118 -0.184823 5 H s 148 0.169658 8 H s
7 0.160572 1 N px 90 0.155175 4 N px
Vector 12 Occ=2.000000D+00 E=-4.341278D-01
MO Center= 9.0D-02, -4.0D-02, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250553 2 C py 66 0.195133 3 O py
33 0.167895 2 C py 95 0.166495 4 N py
70 0.160881 3 O py 8 0.156591 1 N py
Vector 13 Occ=2.000000D+00 E=-4.209102D-01
MO Center= 5.5D-01, -3.5D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.298129 3 O s 67 0.286696 3 O pz
64 0.225244 3 O s 63 0.205083 3 O pz
71 0.189531 3 O pz 38 -0.181117 2 C pz
65 0.156479 3 O px
Vector 14 Occ=2.000000D+00 E=-2.878702D-01
MO Center= -5.3D-01, -7.8D-02, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316691 1 N py 12 0.286055 1 N py
95 -0.221379 4 N py 4 0.214835 1 N py
99 -0.205674 4 N py
Vector 15 Occ=2.000000D+00 E=-2.782215D-01
MO Center= 5.9D-01, -8.1D-04, 6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.297753 3 O py 95 -0.285150 4 N py
99 -0.273820 4 N py 70 0.259379 3 O py
62 0.203340 3 O py 91 -0.190911 4 N py
Vector 16 Occ=2.000000D+00 E=-2.699352D-01
MO Center= 3.2D-01, -6.5D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.325467 3 O px 69 0.292970 3 O px
61 0.225168 3 O px 67 -0.187559 3 O pz
71 -0.166867 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.682317D-02
MO Center= -9.0D-01, 3.7D-01, -1.6D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.863492 6 H s 140 -0.853575 7 H s
43 0.816108 2 C s 14 0.415413 1 N s
101 0.417064 4 N s 97 0.319817 4 N s
10 0.304129 1 N s 129 -0.304658 6 H s
150 -0.304493 8 H s 139 -0.302499 7 H s
Vector 18 Occ=0.000000D+00 E= 4.036125D-03
MO Center= -5.0D-01, 2.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.232066 8 H s 120 -1.173423 5 H s
130 -1.155498 6 H s 140 1.098897 7 H s
44 -1.082216 2 C px 46 0.618174 2 C pz
15 -0.451766 1 N px 104 0.356285 4 N pz
129 -0.246459 6 H s 102 -0.221410 4 N px
Vector 19 Occ=0.000000D+00 E= 2.022454D-02
MO Center= -1.1D-01, 2.0D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.722329 8 H s 140 -1.569805 7 H s
120 1.557783 5 H s 130 -1.204976 6 H s
43 0.901362 2 C s 104 -0.655297 4 N pz
14 -0.643624 1 N s 101 -0.638601 4 N s
102 -0.598695 4 N px 139 -0.558563 7 H s
Vector 20 Occ=0.000000D+00 E= 3.708201D-02
MO Center= -2.1D-02, -1.1D-01, -4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.065076 7 H s 150 -1.030350 8 H s
120 1.011060 5 H s 130 -1.013420 6 H s
41 0.634368 2 C py 102 0.529380 4 N px
17 -0.519263 1 N pz 129 -0.439214 6 H s
101 -0.424127 4 N s 37 0.328210 2 C py
Vector 21 Occ=0.000000D+00 E= 4.480346D-02
MO Center= -5.6D-01, 2.1D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.838247 6 H s 140 -2.682525 7 H s
120 -2.222904 5 H s 150 2.020615 8 H s
102 -1.085143 4 N px 17 0.928767 1 N pz
14 -0.849356 1 N s 101 0.817736 4 N s
139 -0.574643 7 H s 149 0.526273 8 H s
Vector 22 Occ=0.000000D+00 E= 6.557167D-02
MO Center= 1.1D-03, 9.7D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.332868 2 C s 101 -2.266086 4 N s
72 -2.232201 3 O s 14 -2.105016 1 N s
150 -1.114380 8 H s 120 -0.949815 5 H s
45 0.780979 2 C py 39 0.724060 2 C s
10 0.615655 1 N s 130 -0.575505 6 H s
Vector 23 Occ=0.000000D+00 E= 7.229590D-02
MO Center= 6.6D-02, -8.4D-01, 1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.653404 2 C s 45 -1.759565 2 C py
14 -1.186666 1 N s 72 -0.821229 3 O s
120 -0.617043 5 H s 74 0.509757 3 O py
15 -0.483563 1 N px 101 -0.467450 4 N s
16 0.402144 1 N py 103 0.384137 4 N py
Vector 24 Occ=0.000000D+00 E= 8.875805D-02
MO Center= 3.9D-01, -7.1D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.030029 2 C s 46 -4.503013 2 C pz
14 -3.804190 1 N s 101 -3.601865 4 N s
44 -2.929873 2 C px 72 1.941085 3 O s
130 -1.852298 6 H s 140 -1.633144 7 H s
102 1.562416 4 N px 15 -1.050413 1 N px
Vector 25 Occ=0.000000D+00 E= 1.114675D-01
MO Center= -3.8D-01, 9.8D-02, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.130893 4 N s 39 1.908563 2 C s
149 -1.847190 8 H s 119 -1.488482 5 H s
139 -1.361073 7 H s 72 -1.323331 3 O s
46 1.204408 2 C pz 97 1.197161 4 N s
120 -1.179215 5 H s 140 1.172502 7 H s
Vector 26 Occ=0.000000D+00 E= 1.148297D-01
MO Center= -3.2D-02, -1.9D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.353111 2 C px 14 5.864313 1 N s
101 -5.581798 4 N s 46 -4.211747 2 C pz
150 -3.634289 8 H s 120 3.373337 5 H s
104 -1.593370 4 N pz 119 -1.014392 5 H s
17 0.992268 1 N pz 15 0.821026 1 N px
Vector 27 Occ=0.000000D+00 E= 1.271028D-01
MO Center= -4.0D-01, 5.9D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.579479 1 N s 16 1.478712 1 N py
103 -1.103366 4 N py 43 -1.010716 2 C s
101 0.722749 4 N s 39 -0.713084 2 C s
46 0.627403 2 C pz 129 -0.522712 6 H s
44 0.465660 2 C px 104 -0.453610 4 N pz
Vector 28 Occ=0.000000D+00 E= 1.328539D-01
MO Center= -1.3D-01, 7.8D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.459081 2 C s 101 2.451451 4 N s
104 -2.393885 4 N pz 39 2.211505 2 C s
14 1.966391 1 N s 120 -1.725985 5 H s
15 -1.671570 1 N px 150 -1.516588 8 H s
46 1.467922 2 C pz 97 -1.295131 4 N s
Vector 29 Occ=0.000000D+00 E= 1.437872D-01
MO Center= -6.5D-01, -4.2D-03, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.464171 1 N pz 43 -2.014404 2 C s
130 1.787226 6 H s 45 -1.660636 2 C py
140 -1.575592 7 H s 129 1.492234 6 H s
15 1.433832 1 N px 119 -1.249255 5 H s
103 1.223313 4 N py 102 -1.136230 4 N px
Vector 30 Occ=0.000000D+00 E= 1.450391D-01
MO Center= -6.6D-01, 1.5D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.175453 4 N px 15 2.353858 1 N px
17 -2.114580 1 N pz 130 2.057303 6 H s
14 -1.951460 1 N s 140 -1.617605 7 H s
44 -1.588114 2 C px 119 1.350976 5 H s
150 -0.974636 8 H s 149 -0.964797 8 H s
Vector 31 Occ=0.000000D+00 E= 1.544120D-01
MO Center= 2.3D-02, 1.6D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.573203 7 H s 150 -2.577923 8 H s
120 -1.935695 5 H s 14 1.794158 1 N s
104 1.616628 4 N pz 72 -1.603802 3 O s
130 1.318513 6 H s 10 -1.196222 1 N s
102 1.175024 4 N px 17 1.075861 1 N pz
Vector 32 Occ=0.000000D+00 E= 1.703822D-01
MO Center= -8.1D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.531438 6 H s 120 3.280427 5 H s
140 3.249193 7 H s 102 2.742743 4 N px
150 -2.706746 8 H s 17 -2.293273 1 N pz
14 1.614768 1 N s 10 -1.189781 1 N s
104 1.104091 4 N pz 97 1.080381 4 N s
Vector 33 Occ=0.000000D+00 E= 1.923819D-01
MO Center= -4.5D-01, 1.1D-01, -6.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.529498 4 N s 14 -4.013295 1 N s
129 3.490943 6 H s 139 -3.214538 7 H s
44 2.420781 2 C px 130 1.872776 6 H s
104 -1.834906 4 N pz 119 1.836932 5 H s
140 -1.612156 7 H s 16 -1.572606 1 N py
Vector 34 Occ=0.000000D+00 E= 2.074279D-01
MO Center= -4.1D-01, -5.0D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.757412 1 N pz 129 3.776520 6 H s
119 -3.310927 5 H s 139 2.457495 7 H s
104 1.776718 4 N pz 45 1.272315 2 C py
46 -1.243155 2 C pz 16 -1.218487 1 N py
97 -1.046173 4 N s 103 -1.051158 4 N py
Vector 35 Occ=0.000000D+00 E= 2.370108D-01
MO Center= 2.0D-01, 4.8D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.727137 2 C s 101 -12.550290 4 N s
14 -9.677325 1 N s 39 6.959994 2 C s
149 4.207611 8 H s 46 -3.824790 2 C pz
104 -3.274102 4 N pz 129 3.260779 6 H s
17 2.754939 1 N pz 72 -2.293336 3 O s
Vector 36 Occ=0.000000D+00 E= 2.434192D-01
MO Center= 9.4D-02, -5.6D-01, 3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.632453 1 N s 43 -8.825107 2 C s
101 5.094039 4 N s 102 -4.090765 4 N px
119 -3.780185 5 H s 17 3.735069 1 N pz
139 -3.444539 7 H s 44 2.465803 2 C px
149 2.407771 8 H s 72 -1.895307 3 O s
Vector 37 Occ=0.000000D+00 E= 2.524355D-01
MO Center= 9.0D-02, -1.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.683255 1 N s 101 -10.215788 4 N s
44 5.074599 2 C px 15 4.505694 1 N px
104 -3.447990 4 N pz 102 3.291326 4 N px
120 2.560317 5 H s 46 -2.359958 2 C pz
150 -2.353094 8 H s 10 -2.324350 1 N s
Vector 38 Occ=0.000000D+00 E= 2.791225D-01
MO Center= 6.4D-01, -3.3D-01, 1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.899102 2 C s 39 4.348437 2 C s
46 -4.312701 2 C pz 102 3.565354 4 N px
101 -3.427346 4 N s 14 -3.143190 1 N s
75 3.115253 3 O pz 44 -2.693139 2 C px
139 2.557992 7 H s 104 2.148727 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.856711D-01
MO Center= 4.5D-01, 3.1D-02, 6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.673363 4 N px 149 -2.800726 8 H s
43 2.745538 2 C s 139 2.249336 7 H s
17 -2.129828 1 N pz 45 2.079295 2 C py
101 -1.949947 4 N s 74 -1.909432 3 O py
119 1.803026 5 H s 150 -1.554159 8 H s
Vector 40 Occ=0.000000D+00 E= 2.914167D-01
MO Center= -5.8D-02, -2.2D-02, 7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.978727 4 N s 39 -4.919266 2 C s
14 4.777178 1 N s 46 2.799878 2 C pz
119 -2.162027 5 H s 139 -1.857541 7 H s
44 1.752361 2 C px 43 -1.581319 2 C s
10 1.521018 1 N s 104 -1.468165 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.240656D-01
MO Center= 4.4D-01, -1.3D-01, 8.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.999592 1 N s 101 -10.135808 4 N s
44 8.164881 2 C px 46 -4.551353 2 C pz
73 -2.801078 3 O px 120 2.606026 5 H s
150 -2.533629 8 H s 40 2.399832 2 C px
119 -2.026640 5 H s 149 1.843726 8 H s
Vector 42 Occ=0.000000D+00 E= 3.521128D-01
MO Center= 3.1D-01, -9.9D-03, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.396359 3 O s 14 -4.980790 1 N s
101 -4.421981 4 N s 104 -4.353305 4 N pz
102 -4.318496 4 N px 149 3.798438 8 H s
43 3.592218 2 C s 39 -3.532959 2 C s
139 -3.500405 7 H s 140 -2.794671 7 H s
Vector 43 Occ=0.000000D+00 E= 4.001329D-01
MO Center= -1.2D-01, 1.3D-01, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.360799 3 O s 14 -3.953456 1 N s
42 -2.444514 2 C pz 129 2.145653 6 H s
44 -2.087082 2 C px 139 -1.644861 7 H s
75 -1.365351 3 O pz 15 -1.236132 1 N px
119 -1.163954 5 H s 130 -1.109679 6 H s
Vector 44 Occ=0.000000D+00 E= 4.392590D-01
MO Center= 2.3D-01, 5.8D-02, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.536595 4 N px 149 -5.778106 8 H s
139 5.606116 7 H s 104 2.851680 4 N pz
46 -2.723838 2 C pz 101 -2.598481 4 N s
42 -2.280282 2 C pz 14 2.109695 1 N s
72 2.118664 3 O s 119 -1.752361 5 H s
Vector 45 Occ=0.000000D+00 E= 4.922539D-01
MO Center= -4.8D-02, 1.2D-01, -7.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.544807 2 C s 43 3.604277 2 C s
72 -2.825853 3 O s 35 -2.716632 2 C s
139 -1.981333 7 H s 149 -1.861305 8 H s
104 -1.659140 4 N pz 56 -1.581215 2 C dyy
58 -1.422108 2 C dzz 53 -1.367254 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.063164D-01
MO Center= -5.9D-01, 1.8D-01, -6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.427675 7 H s 39 3.262661 2 C s
104 3.105696 4 N pz 129 -3.081535 6 H s
44 -2.910838 2 C px 15 -2.536119 1 N px
119 -2.022265 5 H s 40 -1.872794 2 C px
43 1.710426 2 C s 149 1.292451 8 H s
center of mass
--------------
x = 0.03421157 y = -0.01224062 z = 0.08460924
moments of inertia (a.u.)
------------------
162.956528959828 -0.639883263372 6.440614280158
-0.639883263372 333.216155340181 9.997557095840
6.440614280158 9.997557095840 172.453340590227
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.749627 -0.123264 -0.123264 -0.503099
1 0 1 0 0.380704 0.097437 0.097437 0.185829
1 0 0 1 -1.461284 -0.659958 -0.659958 -0.141367
2 2 0 0 -14.533440 -58.394827 -58.394827 102.256213
2 1 1 0 -1.102739 -0.137479 -0.137479 -0.827782
2 1 0 1 -2.602552 2.564621 2.564621 -7.731794
2 0 2 0 -19.514449 -10.145142 -10.145142 0.775835
2 0 1 1 -0.128927 2.784445 2.784445 -5.697817
2 0 0 2 -16.959278 -54.824135 -54.824135 92.688992
Line search:
step= 1.00 grad=-1.0D-04 hess= 5.1D-05 energy= -225.357976 mode=accept
new step= 1.00 predicted energy= -225.357976
--------
Step 3
--------
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 -1.32255475 -0.04954772 0.05148092
2 C 6.0000 0.06120142 -0.00796922 0.11733871
3 O 8.0000 0.66685540 -0.07186597 1.17201995
4 N 7.0000 0.70385583 0.06819134 -1.09232759
5 H 1.0000 -1.77183143 0.11804268 0.93871073
6 H 1.0000 -1.79962198 0.31501744 -0.75277756
7 H 1.0000 0.22732425 0.08985944 -1.97399837
8 H 1.0000 1.70674149 0.06765476 -1.08100804
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7693624634
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5030985575 0.1858291657 -0.1413668106
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 496.0
Time prior to 1st pass: 496.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3579756642 -3.49D+02 6.57D-07 7.00D-09 506.9
d= 0,ls=0.0,diis 2 -225.3579756631 1.13D-09 4.03D-07 1.94D-08 518.0
Total DFT energy = -225.357975663094
One electron energy = -551.462322326086
Coulomb energy = 231.722950247726
Exchange-Corr. energy = -29.387966048087
Nuclear repulsion energy = 123.769362463353
Numeric. integr. density = 32.000002462415
Total iterative time = 22.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030570D+01
MO Center= 6.1D-02, -8.0D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.453146 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051077D+00
MO Center= 3.1D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400585 3 O s 35 0.270617 2 C s
68 0.255872 3 O s 93 0.155893 4 N s
6 0.150454 1 N s
Vector 6 Occ=2.000000D+00 E=-9.272783D-01
MO Center= -6.4D-02, 2.5D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.307444 4 N s 6 0.287706 1 N s
64 -0.284161 3 O s 68 -0.198060 3 O s
97 0.158369 4 N s
Vector 7 Occ=2.000000D+00 E=-8.897585D-01
MO Center= -3.1D-01, 5.2D-02, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365899 1 N s 93 -0.353467 4 N s
97 -0.187628 4 N s 10 0.185468 1 N s
Vector 8 Occ=2.000000D+00 E=-6.262649D-01
MO Center= -1.2D-01, 3.8D-02, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318126 2 C s 7 0.179337 1 N px
96 0.164518 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.641035D-01
MO Center= -5.7D-02, 5.1D-02, -6.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.230127 4 N pz 138 -0.185195 7 H s
36 0.176132 2 C px 92 0.160490 4 N pz
7 -0.158295 1 N px
Vector 10 Occ=2.000000D+00 E=-5.500371D-01
MO Center= -4.9D-01, 5.7D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227900 1 N pz 128 -0.176253 6 H s
94 0.167215 4 N px 5 0.162440 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.827253D-01
MO Center= -3.3D-01, 3.8D-02, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222383 4 N px 9 -0.193668 1 N pz
118 -0.184813 5 H s 148 0.169670 8 H s
7 0.160568 1 N px 90 0.155185 4 N px
Vector 12 Occ=2.000000D+00 E=-4.341267D-01
MO Center= 9.0D-02, -4.0D-02, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250549 2 C py 66 0.195135 3 O py
33 0.167892 2 C py 95 0.166484 4 N py
70 0.160883 3 O py 8 0.156598 1 N py
Vector 13 Occ=2.000000D+00 E=-4.209111D-01
MO Center= 5.5D-01, -3.5D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.298124 3 O s 67 0.286694 3 O pz
64 0.225239 3 O s 63 0.205081 3 O pz
71 0.189531 3 O pz 38 -0.181116 2 C pz
65 0.156478 3 O px
Vector 14 Occ=2.000000D+00 E=-2.878719D-01
MO Center= -5.3D-01, -7.8D-02, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316717 1 N py 12 0.286078 1 N py
95 -0.221282 4 N py 4 0.214853 1 N py
99 -0.205580 4 N py
Vector 15 Occ=2.000000D+00 E=-2.782194D-01
MO Center= 5.9D-01, -7.7D-04, 6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.297718 3 O py 95 -0.285228 4 N py
99 -0.273893 4 N py 70 0.259349 3 O py
62 0.203316 3 O py 91 -0.190964 4 N py
Vector 16 Occ=2.000000D+00 E=-2.699373D-01
MO Center= 3.2D-01, -6.5D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.325471 3 O px 69 0.292974 3 O px
61 0.225171 3 O px 67 -0.187562 3 O pz
71 -0.166869 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.682176D-02
MO Center= -9.0D-01, 3.7D-01, -1.6D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.863492 6 H s 140 -0.853542 7 H s
43 0.816112 2 C s 14 0.415414 1 N s
101 0.417069 4 N s 97 0.319799 4 N s
10 0.304138 1 N s 129 -0.304649 6 H s
150 -0.304482 8 H s 139 -0.302479 7 H s
Vector 18 Occ=0.000000D+00 E= 4.036454D-03
MO Center= -5.0D-01, 2.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.232024 8 H s 120 -1.173565 5 H s
130 -1.155322 6 H s 140 1.098959 7 H s
44 -1.082212 2 C px 46 0.618211 2 C pz
15 -0.451742 1 N px 104 0.356323 4 N pz
129 -0.246413 6 H s 102 -0.221402 4 N px
Vector 19 Occ=0.000000D+00 E= 2.022458D-02
MO Center= -1.1D-01, 2.0D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.722312 8 H s 140 -1.569618 7 H s
120 1.557801 5 H s 130 -1.205201 6 H s
43 0.901351 2 C s 104 -0.655256 4 N pz
14 -0.643589 1 N s 101 -0.638613 4 N s
102 -0.598685 4 N px 139 -0.558519 7 H s
Vector 20 Occ=0.000000D+00 E= 3.708340D-02
MO Center= -2.1D-02, -1.1D-01, -4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.065290 7 H s 150 -1.030495 8 H s
120 1.011111 5 H s 130 -1.013565 6 H s
41 0.634355 2 C py 102 0.529458 4 N px
17 -0.519289 1 N pz 129 -0.439221 6 H s
101 -0.424140 4 N s 37 0.328201 2 C py
Vector 21 Occ=0.000000D+00 E= 4.480378D-02
MO Center= -5.6D-01, 2.1D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.838146 6 H s 140 -2.682579 7 H s
120 -2.222725 5 H s 150 2.020590 8 H s
102 -1.085144 4 N px 17 0.928721 1 N pz
14 -0.849325 1 N s 101 0.817602 4 N s
139 -0.574650 7 H s 149 0.526277 8 H s
Vector 22 Occ=0.000000D+00 E= 6.557217D-02
MO Center= 1.2D-03, 9.7D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.332843 2 C s 101 -2.265988 4 N s
72 -2.232342 3 O s 14 -2.105003 1 N s
150 -1.114406 8 H s 120 -0.949877 5 H s
45 0.780835 2 C py 39 0.724068 2 C s
10 0.615656 1 N s 130 -0.575443 6 H s
Vector 23 Occ=0.000000D+00 E= 7.229595D-02
MO Center= 6.6D-02, -8.4D-01, 1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.652867 2 C s 45 -1.759643 2 C py
14 -1.186535 1 N s 72 -0.821060 3 O s
120 -0.617011 5 H s 74 0.509774 3 O py
15 -0.483558 1 N px 101 -0.467225 4 N s
16 0.402154 1 N py 103 0.384185 4 N py
Vector 24 Occ=0.000000D+00 E= 8.875802D-02
MO Center= 3.9D-01, -7.1D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.030317 2 C s 46 -4.503062 2 C pz
14 -3.804266 1 N s 101 -3.602074 4 N s
44 -2.929866 2 C px 72 1.941022 3 O s
130 -1.852351 6 H s 140 -1.633154 7 H s
102 1.562409 4 N px 15 -1.050422 1 N px
Vector 25 Occ=0.000000D+00 E= 1.114695D-01
MO Center= -3.8D-01, 9.8D-02, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.130298 4 N s 39 1.908648 2 C s
149 -1.847147 8 H s 119 -1.488639 5 H s
139 -1.361046 7 H s 72 -1.323264 3 O s
46 1.203933 2 C pz 97 1.197148 4 N s
120 -1.178804 5 H s 140 1.172418 7 H s
Vector 26 Occ=0.000000D+00 E= 1.148291D-01
MO Center= -3.2D-02, -1.9D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.353179 2 C px 14 5.864245 1 N s
101 -5.582191 4 N s 46 -4.211904 2 C pz
150 -3.634244 8 H s 120 3.373594 5 H s
104 -1.593343 4 N pz 119 -1.014227 5 H s
17 0.992116 1 N pz 15 0.821091 1 N px
Vector 27 Occ=0.000000D+00 E= 1.271030D-01
MO Center= -4.0D-01, 5.9D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.579511 1 N s 16 1.478796 1 N py
103 -1.103283 4 N py 43 -1.010739 2 C s
101 0.722928 4 N s 39 -0.713059 2 C s
46 0.627468 2 C pz 129 -0.522759 6 H s
44 0.465627 2 C px 104 -0.453612 4 N pz
Vector 28 Occ=0.000000D+00 E= 1.328550D-01
MO Center= -1.3D-01, 7.8D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.459155 2 C s 101 2.451266 4 N s
104 -2.393788 4 N pz 39 2.211545 2 C s
14 1.966604 1 N s 120 -1.726005 5 H s
15 -1.671815 1 N px 150 -1.516657 8 H s
46 1.467829 2 C pz 97 -1.295069 4 N s
Vector 29 Occ=0.000000D+00 E= 1.437874D-01
MO Center= -6.5D-01, -4.1D-03, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.463602 1 N pz 43 -2.014000 2 C s
130 1.787716 6 H s 45 -1.660532 2 C py
140 -1.576069 7 H s 129 1.492134 6 H s
15 1.434394 1 N px 119 -1.248930 5 H s
103 1.223319 4 N py 102 -1.135274 4 N px
Vector 30 Occ=0.000000D+00 E= 1.450392D-01
MO Center= -6.6D-01, 1.5D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.175750 4 N px 15 2.353338 1 N px
17 -2.115441 1 N pz 130 2.056544 6 H s
14 -1.951417 1 N s 140 -1.617425 7 H s
44 -1.588254 2 C px 119 1.351193 5 H s
150 -0.974767 8 H s 149 -0.964967 8 H s
Vector 31 Occ=0.000000D+00 E= 1.544123D-01
MO Center= 2.2D-02, 1.6D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.572617 7 H s 150 -2.577731 8 H s
120 -1.935964 5 H s 14 1.793830 1 N s
104 1.616391 4 N pz 72 -1.603821 3 O s
130 1.319263 6 H s 10 -1.195980 1 N s
102 1.175036 4 N px 17 1.075973 1 N pz
Vector 32 Occ=0.000000D+00 E= 1.703824D-01
MO Center= -8.1D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.531448 6 H s 120 3.280062 5 H s
140 3.249669 7 H s 102 2.742865 4 N px
150 -2.706969 8 H s 17 -2.293153 1 N pz
14 1.615009 1 N s 10 -1.189961 1 N s
104 1.104497 4 N pz 97 1.080271 4 N s
Vector 33 Occ=0.000000D+00 E= 1.923823D-01
MO Center= -4.5D-01, 1.1D-01, -6.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.529252 4 N s 14 -4.013307 1 N s
129 3.491053 6 H s 139 -3.214461 7 H s
44 2.420781 2 C px 130 1.872630 6 H s
104 -1.834873 4 N pz 119 1.836818 5 H s
140 -1.612053 7 H s 16 -1.572615 1 N py
Vector 34 Occ=0.000000D+00 E= 2.074274D-01
MO Center= -4.1D-01, -5.0D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.757458 1 N pz 129 3.776355 6 H s
119 -3.311114 5 H s 139 2.457442 7 H s
104 1.776688 4 N pz 45 1.272317 2 C py
46 -1.243049 2 C pz 16 -1.218431 1 N py
97 -1.046200 4 N s 103 -1.051186 4 N py
Vector 35 Occ=0.000000D+00 E= 2.370119D-01
MO Center= 2.0D-01, 4.8D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.726974 2 C s 101 -12.549781 4 N s
14 -9.677516 1 N s 39 6.960036 2 C s
149 4.207651 8 H s 46 -3.824616 2 C pz
104 -3.273971 4 N pz 129 3.260829 6 H s
17 2.755051 1 N pz 72 -2.293485 3 O s
Vector 36 Occ=0.000000D+00 E= 2.434192D-01
MO Center= 9.4D-02, -5.6D-01, 3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.632832 1 N s 43 -8.825277 2 C s
101 5.093930 4 N s 102 -4.090552 4 N px
119 -3.779984 5 H s 17 3.734844 1 N pz
139 -3.444532 7 H s 44 2.465907 2 C px
149 2.407622 8 H s 72 -1.895351 3 O s
Vector 37 Occ=0.000000D+00 E= 2.524353D-01
MO Center= 9.0D-02, -1.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.682816 1 N s 101 -10.216081 4 N s
44 5.074525 2 C px 15 4.505576 1 N px
104 -3.448097 4 N pz 102 3.291347 4 N px
120 2.560293 5 H s 46 -2.359942 2 C pz
150 -2.353112 8 H s 10 -2.324297 1 N s
Vector 38 Occ=0.000000D+00 E= 2.791219D-01
MO Center= 6.4D-01, -3.3D-01, 1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.899069 2 C s 39 4.348434 2 C s
46 -4.312679 2 C pz 102 3.565148 4 N px
101 -3.427475 4 N s 14 -3.143327 1 N s
75 3.115138 3 O pz 44 -2.693044 2 C px
139 2.557960 7 H s 104 2.148647 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.856711D-01
MO Center= 4.5D-01, 3.1D-02, 6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.673831 4 N px 149 -2.800835 8 H s
43 2.746189 2 C s 139 2.249815 7 H s
17 -2.129857 1 N pz 45 2.079325 2 C py
101 -1.951039 4 N s 74 -1.909437 3 O py
119 1.803315 5 H s 150 -1.554157 8 H s
Vector 40 Occ=0.000000D+00 E= 2.914179D-01
MO Center= -5.8D-02, -2.2D-02, 7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.978572 4 N s 39 -4.919246 2 C s
14 4.777647 1 N s 46 2.799667 2 C pz
119 -2.161904 5 H s 139 -1.857290 7 H s
44 1.752367 2 C px 43 -1.581229 2 C s
10 1.521086 1 N s 104 -1.467890 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.240648D-01
MO Center= 4.4D-01, -1.3D-01, 8.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.999270 1 N s 101 -10.136349 4 N s
44 8.164881 2 C px 46 -4.551572 2 C pz
73 -2.801120 3 O px 120 2.606102 5 H s
150 -2.533556 8 H s 40 2.399775 2 C px
119 -2.026557 5 H s 149 1.843922 8 H s
Vector 42 Occ=0.000000D+00 E= 3.521125D-01
MO Center= 3.1D-01, -9.9D-03, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.396330 3 O s 14 -4.981135 1 N s
101 -4.421583 4 N s 104 -4.353326 4 N pz
102 -4.318548 4 N px 149 3.798420 8 H s
43 3.592276 2 C s 39 -3.533044 2 C s
139 -3.500490 7 H s 140 -2.794705 7 H s
Vector 43 Occ=0.000000D+00 E= 4.001333D-01
MO Center= -1.2D-01, 1.3D-01, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.360845 3 O s 14 -3.953305 1 N s
42 -2.444594 2 C pz 129 2.145655 6 H s
44 -2.087023 2 C px 139 -1.644747 7 H s
75 -1.365320 3 O pz 15 -1.236079 1 N px
119 -1.164004 5 H s 130 -1.109682 6 H s
Vector 44 Occ=0.000000D+00 E= 4.392603D-01
MO Center= 2.3D-01, 5.8D-02, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.536535 4 N px 149 -5.778080 8 H s
139 5.606090 7 H s 104 2.851673 4 N pz
46 -2.723769 2 C pz 101 -2.598353 4 N s
42 -2.280227 2 C pz 14 2.109887 1 N s
72 2.118611 3 O s 119 -1.752427 5 H s
Vector 45 Occ=0.000000D+00 E= 4.922553D-01
MO Center= -4.8D-02, 1.2D-01, -7.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.545169 2 C s 43 3.604411 2 C s
72 -2.826041 3 O s 35 -2.716735 2 C s
139 -1.980747 7 H s 149 -1.861107 8 H s
104 -1.658692 4 N pz 56 -1.581270 2 C dyy
58 -1.422164 2 C dzz 53 -1.367312 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.063174D-01
MO Center= -5.9D-01, 1.8D-01, -6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.427814 7 H s 39 3.260746 2 C s
104 3.105944 4 N pz 129 -3.081456 6 H s
44 -2.910830 2 C px 15 -2.535975 1 N px
119 -2.022272 5 H s 40 -1.872832 2 C px
43 1.709609 2 C s 149 1.292696 8 H s
center of mass
--------------
x = 0.03421157 y = -0.01224062 z = 0.08460924
moments of inertia (a.u.)
------------------
162.956528959828 -0.639883263372 6.440614280158
-0.639883263372 333.216155340181 9.997557095840
6.440614280158 9.997557095840 172.453340590227
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.749604 -0.123253 -0.123253 -0.503099
1 0 1 0 0.380743 0.097457 0.097457 0.185829
1 0 0 1 -1.461363 -0.659998 -0.659998 -0.141367
2 2 0 0 -14.533516 -58.394864 -58.394864 102.256213
2 1 1 0 -1.102765 -0.137492 -0.137492 -0.827782
2 1 0 1 -2.602453 2.564671 2.564671 -7.731794
2 0 2 0 -19.514434 -10.145135 -10.145135 0.775835
2 0 1 1 -0.128944 2.784436 2.784436 -5.697817
2 0 0 2 -16.959348 -54.824170 -54.824170 92.688992
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.499266 -0.093632 0.097285 -0.001397 0.001255 -0.003725
2 C 0.115654 -0.015060 0.221738 -0.000231 -0.000107 0.000366
3 O 1.260174 -0.135807 2.214797 0.000767 -0.000008 -0.000263
4 N 1.330095 0.128863 -2.064200 0.000761 -0.001376 0.000621
5 H -3.348276 0.223068 1.773906 -0.000839 0.000422 0.002460
6 H -3.400792 0.595297 -1.422543 0.000459 -0.001487 0.001088
7 H 0.429581 0.169810 -3.730316 0.000102 0.000920 -0.000186
8 H 3.225274 0.127849 -2.042809 0.000377 0.000380 -0.000361
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.11 |
----------------------------------------
| WALL | 0.04 | 33.11 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -225.35797566 -5.1D-05 0.00372 0.00117 0.00381 0.00928 557.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 557.6
Time prior to 1st pass: 557.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3579710708 -3.49D+02 1.55D-04 3.50D-04 568.7
d= 0,ls=0.0,diis 2 -225.3580134844 -4.24D-05 2.18D-05 8.56D-06 579.8
d= 0,ls=0.0,diis 3 -225.3580140862 -6.02D-07 8.78D-06 3.15D-06 590.8
Total DFT energy = -225.358014086190
One electron energy = -551.517482743931
Coulomb energy = 231.747240786045
Exchange-Corr. energy = -29.388113582341
Nuclear repulsion energy = 123.800341454036
Numeric. integr. density = 32.000002150296
Total iterative time = 33.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030568D+01
MO Center= 6.1D-02, -7.5D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.453144 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051412D+00
MO Center= 3.1D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400469 3 O s 35 0.270790 2 C s
68 0.255630 3 O s 93 0.155564 4 N s
6 0.150810 1 N s
Vector 6 Occ=2.000000D+00 E=-9.273944D-01
MO Center= -5.6D-02, 2.5D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.309021 4 N s 6 0.285947 1 N s
64 -0.284353 3 O s 68 -0.198189 3 O s
97 0.159296 4 N s
Vector 7 Occ=2.000000D+00 E=-8.899855D-01
MO Center= -3.2D-01, 5.2D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.366958 1 N s 93 -0.352098 4 N s
97 -0.186951 4 N s 10 0.185573 1 N s
Vector 8 Occ=2.000000D+00 E=-6.263358D-01
MO Center= -1.3D-01, 3.8D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.317619 2 C s 7 0.178938 1 N px
96 0.164735 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.641039D-01
MO Center= 6.4D-03, 5.2D-02, -7.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.233618 4 N pz 138 -0.191085 7 H s
36 0.174298 2 C px 92 0.163050 4 N pz
7 -0.155482 1 N px
Vector 10 Occ=2.000000D+00 E=-5.495737D-01
MO Center= -5.5D-01, 5.8D-02, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231372 1 N pz 128 -0.182739 6 H s
5 0.164746 1 N pz 94 0.161961 4 N px
Vector 11 Occ=2.000000D+00 E=-4.830934D-01
MO Center= -3.3D-01, 3.8D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222820 4 N px 9 -0.194720 1 N pz
118 -0.184456 5 H s 148 0.169713 8 H s
7 0.158649 1 N px 90 0.155484 4 N px
Vector 12 Occ=2.000000D+00 E=-4.343070D-01
MO Center= 8.8D-02, -3.9D-02, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250445 2 C py 66 0.195116 3 O py
33 0.167859 2 C py 95 0.166425 4 N py
70 0.160828 3 O py 8 0.156666 1 N py
Vector 13 Occ=2.000000D+00 E=-4.209824D-01
MO Center= 5.4D-01, -3.5D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.298495 3 O s 67 0.287481 3 O pz
64 0.225286 3 O s 63 0.205650 3 O pz
71 0.189960 3 O pz 38 -0.180993 2 C pz
65 0.155515 3 O px
Vector 14 Occ=2.000000D+00 E=-2.880398D-01
MO Center= -5.3D-01, -7.8D-02, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316392 1 N py 12 0.285633 1 N py
95 -0.222533 4 N py 4 0.214649 1 N py
99 -0.206776 4 N py
Vector 15 Occ=2.000000D+00 E=-2.785227D-01
MO Center= 5.9D-01, 3.5D-03, 6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.296895 3 O py 95 -0.283954 4 N py
99 -0.272718 4 N py 70 0.258626 3 O py
62 0.202763 3 O py 91 -0.190134 4 N py
Vector 16 Occ=2.000000D+00 E=-2.699448D-01
MO Center= 3.2D-01, -6.5D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.325200 3 O px 69 0.292679 3 O px
61 0.224981 3 O px 67 -0.186489 3 O pz
71 -0.165862 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.686819D-02
MO Center= -9.1D-01, 3.7D-01, -1.6D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.867924 6 H s 140 -0.850313 7 H s
43 0.816311 2 C s 14 0.416120 1 N s
101 0.412470 4 N s 97 0.317718 4 N s
129 -0.306855 6 H s 10 0.304881 1 N s
150 -0.303378 8 H s 139 -0.300611 7 H s
Vector 18 Occ=0.000000D+00 E= 3.955475D-03
MO Center= -4.7D-01, 2.7D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.238657 8 H s 130 -1.163372 6 H s
120 -1.156638 5 H s 140 1.097210 7 H s
44 -1.081035 2 C px 46 0.615326 2 C pz
15 -0.453395 1 N px 104 0.354596 4 N pz
129 -0.251689 6 H s 149 0.224954 8 H s
Vector 19 Occ=0.000000D+00 E= 2.028366D-02
MO Center= -1.2D-01, 1.9D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.711710 8 H s 140 -1.581538 7 H s
120 1.571831 5 H s 130 -1.186327 6 H s
43 0.902340 2 C s 104 -0.657095 4 N pz
14 -0.648645 1 N s 101 -0.642136 4 N s
102 -0.593038 4 N px 139 -0.557322 7 H s
Vector 20 Occ=0.000000D+00 E= 3.692777D-02
MO Center= -2.5D-02, -1.0D-01, -4.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.090695 7 H s 150 -1.063302 8 H s
120 1.045183 5 H s 130 -1.023458 6 H s
41 0.628358 2 C py 102 0.538230 4 N px
17 -0.522674 1 N pz 129 -0.441742 6 H s
101 -0.425736 4 N s 139 0.340348 7 H s
Vector 21 Occ=0.000000D+00 E= 4.490252D-02
MO Center= -5.6D-01, 2.0D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.813085 6 H s 140 -2.663245 7 H s
120 -2.221497 5 H s 150 2.006158 8 H s
102 -1.072682 4 N px 17 0.911090 1 N pz
14 -0.839601 1 N s 101 0.819420 4 N s
139 -0.560082 7 H s 149 0.523408 8 H s
Vector 22 Occ=0.000000D+00 E= 6.561035D-02
MO Center= -3.0D-03, 9.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.368720 2 C s 101 -2.284546 4 N s
72 -2.233535 3 O s 14 -2.113680 1 N s
150 -1.118441 8 H s 120 -0.958670 5 H s
45 0.768146 2 C py 39 0.728778 2 C s
10 0.616889 1 N s 130 -0.576229 6 H s
Vector 23 Occ=0.000000D+00 E= 7.217082D-02
MO Center= 6.5D-02, -8.3D-01, 9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.616892 2 C s 45 -1.767011 2 C py
14 -1.204085 1 N s 72 -0.797080 3 O s
120 -0.618790 5 H s 74 0.510875 3 O py
15 -0.497370 1 N px 101 -0.440747 4 N s
16 0.405545 1 N py 103 0.385132 4 N py
Vector 24 Occ=0.000000D+00 E= 8.872443D-02
MO Center= 3.9D-01, -6.9D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.016080 2 C s 46 -4.502489 2 C pz
14 -3.791618 1 N s 101 -3.598685 4 N s
44 -2.928410 2 C px 72 1.942126 3 O s
130 -1.838820 6 H s 140 -1.635859 7 H s
102 1.565444 4 N px 15 -1.046728 1 N px
Vector 25 Occ=0.000000D+00 E= 1.114369D-01
MO Center= -3.8D-01, 9.9D-02, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.207602 4 N s 39 1.902825 2 C s
149 -1.861595 8 H s 119 -1.452306 5 H s
72 -1.343733 3 O s 139 -1.350220 7 H s
46 1.277533 2 C pz 120 -1.268282 5 H s
97 1.195007 4 N s 140 1.162451 7 H s
Vector 26 Occ=0.000000D+00 E= 1.148204D-01
MO Center= -3.2D-02, -1.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.333672 2 C px 14 5.866512 1 N s
101 -5.557767 4 N s 46 -4.192372 2 C pz
150 -3.643532 8 H s 120 3.345631 5 H s
104 -1.572384 4 N pz 119 -1.005997 5 H s
17 0.976934 1 N pz 15 0.823222 1 N px
Vector 27 Occ=0.000000D+00 E= 1.270384D-01
MO Center= -4.0D-01, 5.6D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.629040 1 N s 16 1.486880 1 N py
103 -1.103811 4 N py 43 -1.080710 2 C s
101 0.808783 4 N s 39 -0.767878 2 C s
46 0.643916 2 C pz 129 -0.513935 6 H s
44 0.487005 2 C px 120 -0.461601 5 H s
Vector 28 Occ=0.000000D+00 E= 1.328899D-01
MO Center= -1.3D-01, 8.1D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.461285 2 C s 104 -2.417459 4 N pz
101 2.403603 4 N s 39 2.209525 2 C s
14 2.008698 1 N s 120 -1.712390 5 H s
15 -1.671566 1 N px 150 -1.522687 8 H s
46 1.404539 2 C pz 97 -1.291640 4 N s
Vector 29 Occ=0.000000D+00 E= 1.433270D-01
MO Center= -5.7D-01, -1.4D-02, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.747069 1 N pz 43 -2.047664 2 C s
45 -1.653177 2 C py 102 -1.611404 4 N px
129 1.564203 6 H s 130 1.525688 6 H s
119 -1.418656 5 H s 140 -1.385129 7 H s
103 1.215401 4 N py 15 1.151267 1 N px
Vector 30 Occ=0.000000D+00 E= 1.449952D-01
MO Center= -7.2D-01, 1.6D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.008274 4 N px 15 2.489804 1 N px
130 2.307965 6 H s 14 -1.903622 1 N s
17 -1.787601 1 N pz 140 -1.787840 7 H s
44 -1.510560 2 C px 119 1.228513 5 H s
97 -0.926758 4 N s 149 -0.899483 8 H s
Vector 31 Occ=0.000000D+00 E= 1.546458D-01
MO Center= 7.3D-03, 1.6D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.628884 7 H s 150 -2.522434 8 H s
120 -1.972895 5 H s 14 1.839955 1 N s
104 1.673750 4 N pz 72 -1.586924 3 O s
130 1.235124 6 H s 10 -1.222047 1 N s
17 1.106803 1 N pz 102 1.101471 4 N px
Vector 32 Occ=0.000000D+00 E= 1.703734D-01
MO Center= -8.1D-01, 1.9D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.433248 6 H s 120 3.316333 5 H s
140 3.187589 7 H s 102 2.746915 4 N px
150 -2.749595 8 H s 17 -2.203621 1 N pz
14 1.538818 1 N s 10 -1.163607 1 N s
97 1.082079 4 N s 104 1.024170 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.925394D-01
MO Center= -4.6D-01, 8.7D-02, -5.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.599146 4 N s 14 -4.071810 1 N s
129 3.558250 6 H s 139 -3.159241 7 H s
44 2.372911 2 C px 130 1.967817 6 H s
104 -1.762676 4 N pz 119 1.756276 5 H s
17 1.676666 1 N pz 16 -1.659812 1 N py
Vector 34 Occ=0.000000D+00 E= 2.071624D-01
MO Center= -4.1D-01, -4.9D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.734121 1 N pz 129 3.618363 6 H s
119 -3.414956 5 H s 139 2.518699 7 H s
104 1.783236 4 N pz 45 1.247627 2 C py
46 -1.219576 2 C pz 16 -1.179168 1 N py
120 -1.063379 5 H s 97 -1.042253 4 N s
Vector 35 Occ=0.000000D+00 E= 2.365127D-01
MO Center= 2.6D-01, 5.4D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.924222 2 C s 101 -11.789396 4 N s
14 -8.995278 1 N s 39 6.858405 2 C s
149 4.455635 8 H s 46 -3.628242 2 C pz
104 -3.343821 4 N pz 129 3.147755 6 H s
17 2.979816 1 N pz 72 -2.440767 3 O s
Vector 36 Occ=0.000000D+00 E= 2.428724D-01
MO Center= 5.9D-02, -5.7D-01, 2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.131207 2 C s 14 10.072697 1 N s
101 6.612933 4 N s 102 -4.083280 4 N px
119 -3.792772 5 H s 139 -3.482439 7 H s
17 3.403247 1 N pz 44 2.249537 2 C px
149 2.105200 8 H s 72 -1.701899 3 O s
Vector 37 Occ=0.000000D+00 E= 2.520957D-01
MO Center= 8.3D-02, -1.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.870402 1 N s 101 -10.254619 4 N s
44 5.159582 2 C px 15 4.570117 1 N px
104 -3.519608 4 N pz 102 3.114368 4 N px
120 2.533506 5 H s 46 -2.471586 2 C pz
150 -2.339328 8 H s 10 -2.314997 1 N s
Vector 38 Occ=0.000000D+00 E= 2.786759D-01
MO Center= 6.5D-01, -3.2D-01, 1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.946410 2 C s 39 4.477094 2 C s
46 -4.372483 2 C pz 102 3.621092 4 N px
101 -3.462730 4 N s 75 3.201147 3 O pz
14 -3.144809 1 N s 44 -2.717692 2 C px
139 2.628380 7 H s 104 2.214507 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.858202D-01
MO Center= 4.7D-01, 4.1D-02, 6.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.539428 4 N px 43 2.698061 2 C s
149 -2.699121 8 H s 139 2.233689 7 H s
45 2.148171 2 C py 17 -2.068605 1 N pz
101 -2.031084 4 N s 74 -1.973994 3 O py
119 1.820442 5 H s 46 -1.527761 2 C pz
Vector 40 Occ=0.000000D+00 E= 2.917228D-01
MO Center= -7.4D-02, -1.6D-02, 2.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.902223 2 C s 101 4.918795 4 N s
14 4.770660 1 N s 46 2.722331 2 C pz
119 -2.057286 5 H s 139 -1.742544 7 H s
44 1.622116 2 C px 10 1.535966 1 N s
43 -1.444182 2 C s 104 -1.390588 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.241416D-01
MO Center= 4.4D-01, -1.3D-01, 8.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.085055 1 N s 101 -10.094503 4 N s
44 8.200195 2 C px 46 -4.520879 2 C pz
73 -2.801875 3 O px 120 2.596651 5 H s
150 -2.539580 8 H s 40 2.404610 2 C px
119 -2.071633 5 H s 149 1.860745 8 H s
Vector 42 Occ=0.000000D+00 E= 3.515963D-01
MO Center= 3.1D-01, 1.8D-02, 4.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.449629 3 O s 14 -5.040372 1 N s
101 -4.488136 4 N s 104 -4.340935 4 N pz
102 -4.251005 4 N px 149 3.770438 8 H s
43 3.640441 2 C s 39 -3.503763 2 C s
139 -3.499294 7 H s 140 -2.779367 7 H s
Vector 43 Occ=0.000000D+00 E= 4.004498D-01
MO Center= -1.3D-01, 1.3D-01, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.149409 3 O s 14 3.821418 1 N s
42 2.353890 2 C pz 129 -2.106004 6 H s
44 2.030748 2 C px 139 1.702568 7 H s
75 1.332106 3 O pz 15 1.209755 1 N px
119 1.110069 5 H s 130 1.115535 6 H s
Vector 44 Occ=0.000000D+00 E= 4.387686D-01
MO Center= 2.3D-01, 6.4D-02, -9.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.399005 4 N px 149 -5.710990 8 H s
139 5.521446 7 H s 104 2.786035 4 N pz
46 -2.735460 2 C pz 101 -2.589661 4 N s
42 -2.359864 2 C pz 72 2.277514 3 O s
14 1.962661 1 N s 119 -1.811486 5 H s
Vector 45 Occ=0.000000D+00 E= 4.922240D-01
MO Center= -6.0D-03, 1.2D-01, -8.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.501687 2 C s 43 3.605567 2 C s
72 -2.764298 3 O s 35 -2.710408 2 C s
139 -2.022434 7 H s 149 -1.935241 8 H s
104 -1.699381 4 N pz 56 -1.577027 2 C dyy
58 -1.418634 2 C dzz 53 -1.363507 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.053321D-01
MO Center= -6.4D-01, 1.8D-01, -6.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.378874 7 H s 39 3.274041 2 C s
129 -3.138679 6 H s 104 3.067405 4 N pz
44 -2.929842 2 C px 15 -2.535087 1 N px
119 -2.000757 5 H s 40 -1.877565 2 C px
43 1.719994 2 C s 14 -1.188764 1 N s
center of mass
--------------
x = 0.03400870 y = -0.01087640 z = 0.08525945
moments of inertia (a.u.)
------------------
163.082363047597 -1.018463579630 6.534358166234
-1.018463579630 332.945018096269 10.301700293436
6.534358166234 10.301700293436 172.179422613605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.747738 -0.119407 -0.119407 -0.508924
1 0 1 0 0.374798 0.075600 0.075600 0.223599
1 0 0 1 -1.462050 -0.669388 -0.669388 -0.123273
2 2 0 0 -14.538580 -58.305741 -58.305741 102.072901
2 1 1 0 -1.134251 -0.241063 -0.241063 -0.652126
2 1 0 1 -2.593753 2.580480 2.580480 -7.754713
2 0 2 0 -19.512533 -10.160238 -10.160238 0.807943
2 0 1 1 -0.100276 2.868437 2.868437 -5.837151
2 0 0 2 -16.966257 -54.837891 -54.837891 92.709524
Line search:
step= 1.00 grad=-8.3D-05 hess= 4.4D-05 energy= -225.358014 mode=accept
new step= 1.00 predicted energy= -225.358014
--------
Step 4
--------
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 -1.32125931 -0.05260842 0.05317057
2 C 6.0000 0.06145313 -0.00747998 0.11721999
3 O 8.0000 0.66575460 -0.07169090 1.17238031
4 N 7.0000 0.70312110 0.07397122 -1.09274292
5 H 1.0000 -1.76909050 0.11644200 0.93613909
6 H 1.0000 -1.80057143 0.31919931 -0.75337448
7 H 1.0000 0.22636268 0.08548527 -1.97347279
8 H 1.0000 1.70620000 0.06606425 -1.07988102
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.8003414540
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5089244013 0.2235987348 -0.1232730544
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 591.4
Time prior to 1st pass: 591.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3580143926 -3.49D+02 5.19D-06 4.56D-07 602.5
d= 0,ls=0.0,diis 2 -225.3580143336 5.91D-08 3.09D-06 1.06D-06 613.5
Total DFT energy = -225.358014333552
One electron energy = -551.520094820150
Coulomb energy = 231.750044898920
Exchange-Corr. energy = -29.388305866358
Nuclear repulsion energy = 123.800341454036
Numeric. integr. density = 32.000002151059
Total iterative time = 22.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030553D+01
MO Center= 6.1D-02, -7.5D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565295 2 C s 31 0.453144 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051330D+00
MO Center= 3.1D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400439 3 O s 35 0.270779 2 C s
68 0.255622 3 O s 93 0.155562 4 N s
6 0.150884 1 N s
Vector 6 Occ=2.000000D+00 E=-9.273385D-01
MO Center= -5.7D-02, 2.5D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.308745 4 N s 6 0.286203 1 N s
64 -0.284394 3 O s 68 -0.198221 3 O s
97 0.159159 4 N s
Vector 7 Occ=2.000000D+00 E=-8.899485D-01
MO Center= -3.2D-01, 5.2D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.366754 1 N s 93 -0.352310 4 N s
97 -0.187065 4 N s 10 0.185470 1 N s
Vector 8 Occ=2.000000D+00 E=-6.262918D-01
MO Center= -1.3D-01, 3.8D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.317611 2 C s 7 0.179007 1 N px
96 0.164673 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.640557D-01
MO Center= 5.9D-03, 5.2D-02, -7.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.233600 4 N pz 138 -0.191060 7 H s
36 0.174295 2 C px 92 0.163036 4 N pz
7 -0.155484 1 N px
Vector 10 Occ=2.000000D+00 E=-5.495504D-01
MO Center= -5.5D-01, 5.8D-02, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231403 1 N pz 128 -0.182715 6 H s
5 0.164769 1 N pz 94 0.161923 4 N px
Vector 11 Occ=2.000000D+00 E=-4.830653D-01
MO Center= -3.3D-01, 3.8D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222877 4 N px 9 -0.194628 1 N pz
118 -0.184400 5 H s 148 0.169775 8 H s
7 0.158662 1 N px 90 0.155524 4 N px
Vector 12 Occ=2.000000D+00 E=-4.342475D-01
MO Center= 8.7D-02, -3.9D-02, 1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250420 2 C py 66 0.195088 3 O py
33 0.167841 2 C py 95 0.166396 4 N py
70 0.160812 3 O py 8 0.156733 1 N py
Vector 13 Occ=2.000000D+00 E=-4.209195D-01
MO Center= 5.4D-01, -3.5D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.298487 3 O s 67 0.287480 3 O pz
64 0.225271 3 O s 63 0.205648 3 O pz
71 0.189972 3 O pz 38 -0.180998 2 C pz
65 0.155531 3 O px
Vector 14 Occ=2.000000D+00 E=-2.880149D-01
MO Center= -5.3D-01, -7.8D-02, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316562 1 N py 12 0.285791 1 N py
95 -0.222234 4 N py 4 0.214765 1 N py
99 -0.206503 4 N py
Vector 15 Occ=2.000000D+00 E=-2.784580D-01
MO Center= 5.9D-01, 3.6D-03, 6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.296825 3 O py 95 -0.284162 4 N py
99 -0.272937 4 N py 70 0.258574 3 O py
62 0.202714 3 O py 91 -0.190272 4 N py
Vector 16 Occ=2.000000D+00 E=-2.698877D-01
MO Center= 3.2D-01, -6.5D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.325312 3 O px 69 0.292791 3 O px
61 0.225058 3 O px 67 -0.186564 3 O pz
71 -0.165943 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.686525D-02
MO Center= -9.1D-01, 3.7D-01, -1.6D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.868101 6 H s 140 -0.850342 7 H s
43 0.816600 2 C s 14 0.416057 1 N s
101 0.412393 4 N s 97 0.317693 4 N s
129 -0.306874 6 H s 10 0.304916 1 N s
150 -0.303262 8 H s 139 -0.300607 7 H s
Vector 18 Occ=0.000000D+00 E= 3.958488D-03
MO Center= -4.7D-01, 2.7D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.238473 8 H s 130 -1.163229 6 H s
120 -1.156846 5 H s 140 1.097648 7 H s
44 -1.081076 2 C px 46 0.615482 2 C pz
15 -0.453282 1 N px 104 0.354725 4 N pz
129 -0.251611 6 H s 149 0.224848 8 H s
Vector 19 Occ=0.000000D+00 E= 2.028799D-02
MO Center= -1.2D-01, 1.9D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.711861 8 H s 140 -1.581076 7 H s
120 1.571989 5 H s 130 -1.186893 6 H s
43 0.902133 2 C s 104 -0.657010 4 N pz
14 -0.648597 1 N s 101 -0.642234 4 N s
102 -0.593021 4 N px 139 -0.557220 7 H s
Vector 20 Occ=0.000000D+00 E= 3.696840D-02
MO Center= -2.6D-02, -1.0D-01, -4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.096862 7 H s 150 -1.067602 8 H s
120 1.049846 5 H s 130 -1.029937 6 H s
41 0.627687 2 C py 102 0.540677 4 N px
17 -0.524824 1 N pz 129 -0.442762 6 H s
101 -0.427695 4 N s 139 0.341766 7 H s
Vector 21 Occ=0.000000D+00 E= 4.491354D-02
MO Center= -5.6D-01, 2.0D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.810618 6 H s 140 -2.661081 7 H s
120 -2.219245 5 H s 150 2.004367 8 H s
102 -1.071588 4 N px 17 0.909729 1 N pz
14 -0.839444 1 N s 101 0.818593 4 N s
139 -0.559351 7 H s 149 0.522894 8 H s
Vector 22 Occ=0.000000D+00 E= 6.562050D-02
MO Center= -2.9D-03, 9.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.370768 2 C s 101 -2.285298 4 N s
72 -2.233979 3 O s 14 -2.114898 1 N s
150 -1.118429 8 H s 120 -0.958830 5 H s
45 0.767414 2 C py 39 0.729017 2 C s
10 0.617002 1 N s 130 -0.576322 6 H s
Vector 23 Occ=0.000000D+00 E= 7.218748D-02
MO Center= 6.4D-02, -8.3D-01, 9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.613442 2 C s 45 -1.767374 2 C py
14 -1.203566 1 N s 72 -0.796202 3 O s
120 -0.618316 5 H s 74 0.511107 3 O py
15 -0.497115 1 N px 101 -0.439569 4 N s
16 0.405665 1 N py 103 0.385526 4 N py
Vector 24 Occ=0.000000D+00 E= 8.873168D-02
MO Center= 3.9D-01, -6.9D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.016183 2 C s 46 -4.502531 2 C pz
14 -3.791726 1 N s 101 -3.598796 4 N s
44 -2.928599 2 C px 72 1.942234 3 O s
130 -1.838934 6 H s 140 -1.635907 7 H s
102 1.565449 4 N px 15 -1.046825 1 N px
Vector 25 Occ=0.000000D+00 E= 1.114434D-01
MO Center= -3.9D-01, 9.9D-02, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.204575 4 N s 39 1.903083 2 C s
149 -1.861391 8 H s 119 -1.452803 5 H s
72 -1.343923 3 O s 139 -1.350131 7 H s
46 1.275272 2 C pz 120 -1.266575 5 H s
97 1.195083 4 N s 140 1.162359 7 H s
Vector 26 Occ=0.000000D+00 E= 1.148264D-01
MO Center= -3.2D-02, -1.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.334084 2 C px 14 5.865704 1 N s
101 -5.559478 4 N s 46 -4.193444 2 C pz
150 -3.643144 8 H s 120 3.346445 5 H s
104 -1.572494 4 N pz 119 -1.005304 5 H s
17 0.976747 1 N pz 15 0.823441 1 N px
Vector 27 Occ=0.000000D+00 E= 1.270449D-01
MO Center= -4.0D-01, 5.6D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.629169 1 N s 16 1.487201 1 N py
103 -1.103469 4 N py 43 -1.080796 2 C s
101 0.807897 4 N s 39 -0.768230 2 C s
46 0.643067 2 C pz 129 -0.513708 6 H s
44 0.487560 2 C px 120 -0.461096 5 H s
Vector 28 Occ=0.000000D+00 E= 1.328962D-01
MO Center= -1.3D-01, 8.1D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.461640 2 C s 104 -2.417427 4 N pz
101 2.403548 4 N s 39 2.209511 2 C s
14 2.009333 1 N s 120 -1.712649 5 H s
15 -1.672300 1 N px 150 -1.522732 8 H s
46 1.404732 2 C pz 97 -1.291354 4 N s
Vector 29 Occ=0.000000D+00 E= 1.433344D-01
MO Center= -5.7D-01, -1.4D-02, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.744650 1 N pz 43 -2.046645 2 C s
45 -1.653097 2 C py 102 -1.606897 4 N px
129 1.563916 6 H s 130 1.529385 6 H s
119 -1.416814 5 H s 140 -1.387969 7 H s
103 1.215631 4 N py 15 1.154751 1 N px
Vector 30 Occ=0.000000D+00 E= 1.449992D-01
MO Center= -7.2D-01, 1.6D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.010769 4 N px 15 2.487774 1 N px
130 2.304649 6 H s 14 -1.904642 1 N s
17 -1.792693 1 N pz 140 -1.786955 7 H s
44 -1.512054 2 C px 119 1.230651 5 H s
97 -0.925761 4 N s 149 -0.900721 8 H s
Vector 31 Occ=0.000000D+00 E= 1.546563D-01
MO Center= 6.5D-03, 1.6D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.626531 7 H s 150 -2.521877 8 H s
120 -1.973976 5 H s 14 1.838516 1 N s
104 1.672818 4 N pz 72 -1.586949 3 O s
130 1.237675 6 H s 10 -1.221362 1 N s
17 1.106894 1 N pz 102 1.101875 4 N px
Vector 32 Occ=0.000000D+00 E= 1.703802D-01
MO Center= -8.1D-01, 1.9D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.432989 6 H s 120 3.315444 5 H s
140 3.189039 7 H s 102 2.747313 4 N px
150 -2.750636 8 H s 17 -2.203144 1 N pz
14 1.540306 1 N s 10 -1.164365 1 N s
97 1.081760 4 N s 104 1.025177 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.925448D-01
MO Center= -4.6D-01, 8.7D-02, -5.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.598264 4 N s 14 -4.072098 1 N s
129 3.558274 6 H s 139 -3.159384 7 H s
44 2.372934 2 C px 130 1.967402 6 H s
104 -1.762970 4 N pz 119 1.756375 5 H s
17 1.676364 1 N pz 16 -1.659783 1 N py
Vector 34 Occ=0.000000D+00 E= 2.071697D-01
MO Center= -4.1D-01, -4.9D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.734852 1 N pz 129 3.618990 6 H s
119 -3.415333 5 H s 139 2.518443 7 H s
104 1.782661 4 N pz 45 1.247860 2 C py
46 -1.219986 2 C pz 16 -1.179361 1 N py
120 -1.063500 5 H s 97 -1.042290 4 N s
Vector 35 Occ=0.000000D+00 E= 2.365271D-01
MO Center= 2.6D-01, 5.4D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.926245 2 C s 101 -11.790574 4 N s
14 -8.997807 1 N s 39 6.860155 2 C s
149 4.455623 8 H s 46 -3.628342 2 C pz
104 -3.343526 4 N pz 129 3.147312 6 H s
17 2.978521 1 N pz 72 -2.441020 3 O s
Vector 36 Occ=0.000000D+00 E= 2.428804D-01
MO Center= 5.9D-02, -5.7D-01, 2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.129350 2 C s 14 10.072947 1 N s
101 6.610170 4 N s 102 -4.083649 4 N px
119 -3.792523 5 H s 139 -3.483047 7 H s
17 3.403274 1 N pz 44 2.250495 2 C px
149 2.106061 8 H s 72 -1.701800 3 O s
Vector 37 Occ=0.000000D+00 E= 2.521033D-01
MO Center= 8.3D-02, -1.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.869298 1 N s 101 -10.256013 4 N s
44 5.159437 2 C px 15 4.569714 1 N px
104 -3.519870 4 N pz 102 3.114622 4 N px
120 2.533492 5 H s 46 -2.471669 2 C pz
150 -2.339330 8 H s 10 -2.314812 1 N s
Vector 38 Occ=0.000000D+00 E= 2.786907D-01
MO Center= 6.5D-01, -3.2D-01, 1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.945588 2 C s 39 4.478959 2 C s
46 -4.373239 2 C pz 102 3.621815 4 N px
101 -3.464151 4 N s 75 3.201452 3 O pz
14 -3.145670 1 N s 44 -2.718187 2 C px
139 2.629269 7 H s 104 2.215198 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.858389D-01
MO Center= 4.7D-01, 4.1D-02, 6.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.541153 4 N px 43 2.700239 2 C s
149 -2.698860 8 H s 139 2.236793 7 H s
45 2.149467 2 C py 17 -2.069127 1 N pz
101 -2.038854 4 N s 74 -1.974988 3 O py
119 1.823283 5 H s 46 -1.532443 2 C pz
Vector 40 Occ=0.000000D+00 E= 2.917636D-01
MO Center= -7.5D-02, -1.6D-02, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.899777 2 C s 101 4.912843 4 N s
14 4.771105 1 N s 46 2.717688 2 C pz
119 -2.054413 5 H s 139 -1.737972 7 H s
44 1.619556 2 C px 10 1.536765 1 N s
43 -1.437401 2 C s 120 -1.395881 5 H s
Vector 41 Occ=0.000000D+00 E= 3.241599D-01
MO Center= 4.4D-01, -1.3D-01, 8.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.083504 1 N s 101 -10.096984 4 N s
44 8.200165 2 C px 46 -4.522137 2 C pz
73 -2.802219 3 O px 120 2.596915 5 H s
150 -2.539195 8 H s 40 2.404411 2 C px
119 -2.071188 5 H s 149 1.861638 8 H s
Vector 42 Occ=0.000000D+00 E= 3.516169D-01
MO Center= 3.1D-01, 1.8D-02, 4.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.450073 3 O s 14 -5.043414 1 N s
101 -4.485166 4 N s 104 -4.340811 4 N pz
102 -4.251156 4 N px 149 3.770136 8 H s
43 3.640905 2 C s 39 -3.504820 2 C s
139 -3.499856 7 H s 140 -2.779490 7 H s
Vector 43 Occ=0.000000D+00 E= 4.004950D-01
MO Center= -1.3D-01, 1.3D-01, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.148377 3 O s 14 3.818884 1 N s
42 2.354836 2 C pz 129 -2.106525 6 H s
44 2.029654 2 C px 139 1.700641 7 H s
75 1.331227 3 O pz 15 1.208918 1 N px
119 1.110833 5 H s 130 1.115676 6 H s
Vector 44 Occ=0.000000D+00 E= 4.387990D-01
MO Center= 2.3D-01, 6.4D-02, -9.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.399102 4 N px 149 -5.711174 8 H s
139 5.521703 7 H s 104 2.785929 4 N pz
46 -2.735169 2 C pz 101 -2.589454 4 N s
42 -2.359227 2 C pz 72 2.276412 3 O s
14 1.962780 1 N s 119 -1.811548 5 H s
Vector 45 Occ=0.000000D+00 E= 4.922362D-01
MO Center= -6.8D-03, 1.2D-01, -8.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.501678 2 C s 43 3.605008 2 C s
72 -2.764867 3 O s 35 -2.710390 2 C s
139 -2.022038 7 H s 149 -1.934054 8 H s
104 -1.698618 4 N pz 56 -1.577036 2 C dyy
58 -1.418687 2 C dzz 53 -1.363495 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.053414D-01
MO Center= -6.4D-01, 1.8D-01, -6.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.379459 7 H s 39 3.270315 2 C s
129 -3.138784 6 H s 104 3.068059 4 N pz
44 -2.929909 2 C px 15 -2.534941 1 N px
119 -2.000911 5 H s 40 -1.877424 2 C px
43 1.718311 2 C s 14 -1.187752 1 N s
center of mass
--------------
x = 0.03400870 y = -0.01087640 z = 0.08525945
moments of inertia (a.u.)
------------------
163.082363047597 -1.018463579630 6.534358166234
-1.018463579630 332.945018096269 10.301700293436
6.534358166234 10.301700293436 172.179422613605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.747379 -0.119227 -0.119227 -0.508924
1 0 1 0 0.374835 0.075618 0.075618 0.223599
1 0 0 1 -1.461934 -0.669330 -0.669330 -0.123273
2 2 0 0 -14.541074 -58.306988 -58.306988 102.072901
2 1 1 0 -1.134469 -0.241172 -0.241172 -0.652126
2 1 0 1 -2.593495 2.580609 2.580609 -7.754713
2 0 2 0 -19.513365 -10.160654 -10.160654 0.807943
2 0 1 1 -0.100109 2.868521 2.868521 -5.837151
2 0 0 2 -16.968399 -54.838962 -54.838962 92.709524
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.496818 -0.099416 0.100478 0.000430 -0.000088 0.003958
2 C 0.116130 -0.014135 0.221514 -0.000238 -0.000102 0.000263
3 O 1.258094 -0.135476 2.215478 -0.000017 0.000030 -0.000404
4 N 1.328706 0.139785 -2.064985 0.000049 -0.001503 -0.000667
5 H -3.343096 0.220043 1.769046 0.000677 -0.000109 -0.000985
6 H -3.402587 0.603199 -1.423671 -0.001816 0.000351 -0.002660
7 H 0.427763 0.161544 -3.729323 0.000351 0.001020 0.000541
8 H 3.224250 0.124843 -2.040679 0.000564 0.000401 -0.000046
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.14 |
----------------------------------------
| WALL | 0.04 | 33.14 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -225.35801433 -3.9D-05 0.00396 0.00117 0.00404 0.01092 653.1
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 653.1
Time prior to 1st pass: 653.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3580120403 -3.49D+02 1.88D-04 3.73D-04 664.0
d= 0,ls=0.0,diis 2 -225.3580607869 -4.87D-05 2.25D-05 7.61D-06 675.0
d= 0,ls=0.0,diis 3 -225.3580610964 -3.09D-07 9.01D-06 5.47D-06 686.1
Total DFT energy = -225.358061096410
One electron energy = -551.498842633343
Coulomb energy = 231.739773858710
Exchange-Corr. energy = -29.388383555034
Nuclear repulsion energy = 123.789391233256
Numeric. integr. density = 32.000001889964
Total iterative time = 33.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030563D+01
MO Center= 6.2D-02, -7.3D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.453146 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051130D+00
MO Center= 3.1D-01, -3.2D-02, 5.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400165 3 O s 35 0.270917 2 C s
68 0.255304 3 O s 93 0.155980 4 N s
6 0.151141 1 N s
Vector 6 Occ=2.000000D+00 E=-9.274876D-01
MO Center= -6.0D-02, 2.6D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.307586 4 N s 6 0.286869 1 N s
64 -0.284819 3 O s 68 -0.198594 3 O s
97 0.158621 4 N s
Vector 7 Occ=2.000000D+00 E=-8.900526D-01
MO Center= -3.1D-01, 5.4D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.366120 1 N s 93 -0.353077 4 N s
97 -0.187283 4 N s 10 0.185149 1 N s
Vector 8 Occ=2.000000D+00 E=-6.262540D-01
MO Center= -1.3D-01, 4.1D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318012 2 C s 7 0.179411 1 N px
96 0.164226 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.641023D-01
MO Center= -2.5D-02, 5.4D-02, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.232114 4 N pz 138 -0.188090 7 H s
36 0.175172 2 C px 92 0.161883 4 N pz
7 -0.156678 1 N px
Vector 10 Occ=2.000000D+00 E=-5.499509D-01
MO Center= -5.2D-01, 5.8D-02, -3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.229617 1 N pz 128 -0.179115 6 H s
94 0.164672 4 N px 5 0.163619 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.830267D-01
MO Center= -3.3D-01, 4.0D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222557 4 N px 9 -0.194235 1 N pz
118 -0.184675 5 H s 148 0.169546 8 H s
7 0.159405 1 N px 90 0.155301 4 N px
Vector 12 Occ=2.000000D+00 E=-4.340810D-01
MO Center= 8.4D-02, -3.7D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250774 2 C py 66 0.195143 3 O py
33 0.168084 2 C py 95 0.167097 4 N py
70 0.160914 3 O py 8 0.156875 1 N py
Vector 13 Occ=2.000000D+00 E=-4.209489D-01
MO Center= 5.5D-01, -3.8D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.299864 3 O s 67 0.288200 3 O pz
64 0.226174 3 O s 63 0.206154 3 O pz
71 0.190333 3 O pz 38 -0.181481 2 C pz
65 0.155903 3 O px
Vector 14 Occ=2.000000D+00 E=-2.880185D-01
MO Center= -5.3D-01, -7.5D-02, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.317598 1 N py 12 0.286653 1 N py
95 -0.223623 4 N py 4 0.215506 1 N py
99 -0.207801 4 N py
Vector 15 Occ=2.000000D+00 E=-2.786183D-01
MO Center= 5.9D-01, 7.8D-03, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.296039 3 O py 95 -0.282001 4 N py
99 -0.270989 4 N py 70 0.257955 3 O py
62 0.202193 3 O py 91 -0.188861 4 N py
Vector 16 Occ=2.000000D+00 E=-2.698310D-01
MO Center= 3.2D-01, -6.6D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.324957 3 O px 69 0.292434 3 O px
61 0.224820 3 O px 67 -0.186662 3 O pz
71 -0.165965 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.677200D-02
MO Center= -9.0D-01, 3.6D-01, -1.7D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.862153 6 H s 140 -0.854577 7 H s
43 0.817738 2 C s 101 0.416177 4 N s
14 0.413633 1 N s 97 0.318845 4 N s
150 -0.306228 8 H s 10 0.302675 1 N s
129 -0.301395 6 H s 139 -0.300202 7 H s
Vector 18 Occ=0.000000D+00 E= 3.933119D-03
MO Center= -5.0D-01, 2.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.229272 8 H s 120 -1.168265 5 H s
130 -1.158794 6 H s 140 1.098463 7 H s
44 -1.081002 2 C px 46 0.617515 2 C pz
15 -0.454471 1 N px 104 0.357334 4 N pz
129 -0.249314 6 H s 102 -0.222676 4 N px
Vector 19 Occ=0.000000D+00 E= 2.029160D-02
MO Center= -9.6D-02, 1.9D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.728030 8 H s 140 -1.575193 7 H s
120 1.554215 5 H s 130 -1.201592 6 H s
43 0.907635 2 C s 14 -0.653033 1 N s
104 -0.649894 4 N pz 101 -0.639169 4 N s
102 -0.592025 4 N px 139 -0.552061 7 H s
Vector 20 Occ=0.000000D+00 E= 3.691465D-02
MO Center= -4.0D-02, -9.2D-02, -2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.063420 7 H s 120 1.055792 5 H s
150 -1.039025 8 H s 130 -1.028515 6 H s
41 0.628248 2 C py 17 -0.520959 1 N pz
102 0.519674 4 N px 129 -0.439720 6 H s
101 -0.403960 4 N s 139 0.344935 7 H s
Vector 21 Occ=0.000000D+00 E= 4.488692D-02
MO Center= -5.6D-01, 2.0D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.827181 6 H s 140 -2.661838 7 H s
120 -2.207096 5 H s 150 2.004115 8 H s
102 -1.065401 4 N px 17 0.907165 1 N pz
14 -0.837375 1 N s 101 0.818344 4 N s
139 -0.549760 7 H s 149 0.520322 8 H s
Vector 22 Occ=0.000000D+00 E= 6.573193D-02
MO Center= 4.3D-03, 9.0D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.427661 2 C s 101 -2.306541 4 N s
72 -2.250416 3 O s 14 -2.128757 1 N s
150 -1.124837 8 H s 120 -0.963528 5 H s
39 0.733586 2 C s 45 0.728415 2 C py
10 0.620313 1 N s 130 -0.577834 6 H s
Vector 23 Occ=0.000000D+00 E= 7.204345D-02
MO Center= 6.2D-02, -7.9D-01, 8.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.457136 2 C s 45 -1.785416 2 C py
14 -1.171935 1 N s 72 -0.744837 3 O s
120 -0.611584 5 H s 74 0.516055 3 O py
15 -0.501092 1 N px 16 0.412455 1 N py
103 0.388334 4 N py 101 -0.367372 4 N s
Vector 24 Occ=0.000000D+00 E= 8.868873D-02
MO Center= 3.9D-01, -6.8D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.025492 2 C s 46 -4.503762 2 C pz
14 -3.789375 1 N s 101 -3.598967 4 N s
44 -2.928762 2 C px 72 1.939090 3 O s
130 -1.843291 6 H s 140 -1.629507 7 H s
102 1.568019 4 N px 15 -1.048726 1 N px
Vector 25 Occ=0.000000D+00 E= 1.113189D-01
MO Center= -3.6D-01, 9.6D-02, -1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.297469 4 N s 39 1.905229 2 C s
149 -1.864062 8 H s 119 -1.441451 5 H s
139 -1.354291 7 H s 46 1.343385 2 C pz
72 -1.335828 3 O s 120 -1.295623 5 H s
97 1.195220 4 N s 140 1.179732 7 H s
Vector 26 Occ=0.000000D+00 E= 1.148887D-01
MO Center= -5.1D-02, -2.7D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.319437 2 C px 14 5.887659 1 N s
101 -5.509769 4 N s 46 -4.167818 2 C pz
150 -3.655250 8 H s 120 3.332040 5 H s
104 -1.574840 4 N pz 119 -1.043828 5 H s
17 0.987291 1 N pz 15 0.806453 1 N px
Vector 27 Occ=0.000000D+00 E= 1.270320D-01
MO Center= -4.1D-01, 6.6D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.591417 1 N s 16 1.488159 1 N py
43 -1.158414 2 C s 103 -1.115907 4 N py
101 0.941793 4 N s 39 -0.820311 2 C s
46 0.705507 2 C pz 129 -0.525368 6 H s
120 -0.494712 5 H s 44 0.427174 2 C px
Vector 28 Occ=0.000000D+00 E= 1.328918D-01
MO Center= -1.1D-01, 8.0D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.470074 2 C s 104 -2.428543 4 N pz
101 2.412592 4 N s 39 2.206444 2 C s
14 1.982375 1 N s 120 -1.728570 5 H s
15 -1.654183 1 N px 150 -1.507474 8 H s
46 1.424556 2 C pz 97 -1.312132 4 N s
Vector 29 Occ=0.000000D+00 E= 1.430212D-01
MO Center= -5.6D-01, -1.5D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.792258 1 N pz 43 -1.960934 2 C s
102 -1.762287 4 N px 45 -1.635624 2 C py
129 1.583475 6 H s 130 1.515216 6 H s
119 -1.431189 5 H s 140 -1.431380 7 H s
103 1.197817 4 N py 39 -1.114825 2 C s
Vector 30 Occ=0.000000D+00 E= 1.451272D-01
MO Center= -7.7D-01, 1.6D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.998060 4 N px 15 2.523603 1 N px
130 2.301616 6 H s 14 -1.897598 1 N s
140 -1.811606 7 H s 17 -1.760584 1 N pz
44 -1.489656 2 C px 119 1.182628 5 H s
149 -0.924855 8 H s 10 0.919556 1 N s
Vector 31 Occ=0.000000D+00 E= 1.546048D-01
MO Center= 2.7D-02, 1.6D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.559786 7 H s 150 -2.555274 8 H s
120 -1.935968 5 H s 14 1.786765 1 N s
104 1.604549 4 N pz 72 -1.585441 3 O s
130 1.320250 6 H s 10 -1.193765 1 N s
17 1.125868 1 N pz 102 1.125809 4 N px
Vector 32 Occ=0.000000D+00 E= 1.706630D-01
MO Center= -8.2D-01, 2.0D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.482559 6 H s 120 3.284137 5 H s
140 3.184353 7 H s 150 -2.700539 8 H s
102 2.663251 4 N px 17 -2.207711 1 N pz
14 1.608796 1 N s 10 -1.152757 1 N s
97 1.062374 4 N s 104 1.018306 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.927334D-01
MO Center= -4.5D-01, 9.2D-02, -5.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.673568 4 N s 14 -4.112410 1 N s
129 3.544530 6 H s 139 -3.218392 7 H s
44 2.361747 2 C px 130 1.890171 6 H s
104 -1.780622 4 N pz 119 1.778046 5 H s
16 -1.653792 1 N py 140 -1.594035 7 H s
Vector 34 Occ=0.000000D+00 E= 2.071112D-01
MO Center= -4.3D-01, -5.0D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.790403 1 N pz 129 3.700260 6 H s
119 -3.429271 5 H s 139 2.407547 7 H s
104 1.791479 4 N pz 45 1.237452 2 C py
16 -1.185504 1 N py 46 -1.169253 2 C pz
120 -1.074623 5 H s 97 -1.048241 4 N s
Vector 35 Occ=0.000000D+00 E= 2.360832D-01
MO Center= 3.0D-01, 5.9D-01, -1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.997606 2 C s 101 -10.861685 4 N s
14 -8.425637 1 N s 39 6.628340 2 C s
149 4.698793 8 H s 46 -3.376332 2 C pz
104 -3.354564 4 N pz 17 3.237724 1 N pz
129 3.114382 6 H s 102 -2.693230 4 N px
Vector 36 Occ=0.000000D+00 E= 2.421199D-01
MO Center= 2.5D-02, -5.7D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.378685 2 C s 14 -10.278951 1 N s
101 -8.153258 4 N s 102 4.120725 4 N px
119 3.739179 5 H s 139 3.514419 7 H s
17 -3.084674 1 N pz 44 -2.026447 2 C px
39 1.904502 2 C s 149 -1.822218 8 H s
Vector 37 Occ=0.000000D+00 E= 2.518008D-01
MO Center= 7.8D-02, -1.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.119079 1 N s 101 -10.195808 4 N s
44 5.225237 2 C px 15 4.624780 1 N px
104 -3.582202 4 N pz 102 2.925933 4 N px
46 -2.562374 2 C pz 120 2.487386 5 H s
150 -2.316961 8 H s 10 -2.304482 1 N s
Vector 38 Occ=0.000000D+00 E= 2.780457D-01
MO Center= 6.6D-01, -3.1D-01, 1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.030877 2 C s 39 4.627932 2 C s
46 -4.439634 2 C pz 102 3.719926 4 N px
101 -3.441702 4 N s 75 3.319253 3 O pz
14 -3.128426 1 N s 44 -2.770215 2 C px
139 2.691242 7 H s 104 2.287269 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.858860D-01
MO Center= 4.8D-01, 4.6D-02, 7.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.292400 4 N px 149 -2.571279 8 H s
43 2.534974 2 C s 45 2.218210 2 C py
139 2.104517 7 H s 74 -2.043617 3 O py
17 -2.015587 1 N pz 101 -1.866032 4 N s
119 1.733526 5 H s 44 -1.421466 2 C px
Vector 40 Occ=0.000000D+00 E= 2.915331D-01
MO Center= -8.3D-02, -1.0D-02, 1.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.905309 2 C s 14 4.823203 1 N s
101 4.843194 4 N s 46 2.675583 2 C pz
119 -1.995676 5 H s 139 -1.685655 7 H s
44 1.606278 2 C px 10 1.534574 1 N s
43 -1.413629 2 C s 104 -1.356485 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.241281D-01
MO Center= 4.4D-01, -1.3D-01, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.056125 1 N s 101 -10.121161 4 N s
44 8.192916 2 C px 46 -4.528336 2 C pz
73 -2.799793 3 O px 120 2.594517 5 H s
150 -2.537085 8 H s 40 2.399626 2 C px
119 -2.059749 5 H s 149 1.868321 8 H s
Vector 42 Occ=0.000000D+00 E= 3.507354D-01
MO Center= 3.2D-01, 4.7D-02, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.463493 3 O s 14 -5.063587 1 N s
101 -4.562122 4 N s 104 -4.293491 4 N pz
102 -4.145146 4 N px 149 3.736948 8 H s
43 3.696459 2 C s 39 -3.486030 2 C s
139 -3.464672 7 H s 46 -2.762264 2 C pz
Vector 43 Occ=0.000000D+00 E= 4.001842D-01
MO Center= -1.2D-01, 1.3D-01, 1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.913285 3 O s 14 3.794884 1 N s
42 2.237627 2 C pz 129 -2.076495 6 H s
44 2.024322 2 C px 139 1.781532 7 H s
75 1.297818 3 O pz 15 1.184305 1 N px
130 1.102743 6 H s 119 1.046182 5 H s
Vector 44 Occ=0.000000D+00 E= 4.376418D-01
MO Center= 2.2D-01, 6.8D-02, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.139935 4 N px 149 -5.576408 8 H s
139 5.345241 7 H s 46 -2.726431 2 C pz
104 2.649834 4 N pz 72 2.540451 3 O s
101 -2.511765 4 N s 42 -2.463147 2 C pz
119 -1.920520 5 H s 40 -1.735912 2 C px
Vector 45 Occ=0.000000D+00 E= 4.921364D-01
MO Center= 6.5D-02, 1.1D-01, -8.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.455129 2 C s 43 3.582857 2 C s
72 -2.741721 3 O s 35 -2.698396 2 C s
139 -2.186756 7 H s 149 -1.927361 8 H s
104 -1.820569 4 N pz 56 -1.569833 2 C dyy
58 -1.413213 2 C dzz 53 -1.357103 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.050639D-01
MO Center= -7.1D-01, 1.8D-01, -6.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.256204 7 H s 39 3.789132 2 C s
129 -3.114615 6 H s 104 2.945482 4 N pz
44 -2.899734 2 C px 15 -2.579437 1 N px
119 -2.037903 5 H s 43 1.906536 2 C s
40 -1.853876 2 C px 14 -1.292840 1 N s
center of mass
--------------
x = 0.03383041 y = -0.00828973 z = 0.08484854
moments of inertia (a.u.)
------------------
163.147774398962 -1.200742459775 6.471319324226
-1.200742459775 332.947847204035 10.811862748326
6.471319324226 10.811862748326 172.261663844251
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.745411 -0.115744 -0.115744 -0.513922
1 0 1 0 0.364083 0.034534 0.034534 0.295015
1 0 0 1 -1.461615 -0.663516 -0.663516 -0.134582
2 2 0 0 -14.546778 -58.305535 -58.305535 102.064292
2 1 1 0 -1.153275 -0.295216 -0.295216 -0.562844
2 1 0 1 -2.602726 2.567215 2.567215 -7.737157
2 0 2 0 -19.518347 -10.179383 -10.179383 0.840420
2 0 1 1 -0.054346 3.005174 3.005174 -6.064694
2 0 0 2 -16.961279 -54.835579 -54.835579 92.709880
Line search:
step= 1.00 grad=-6.9D-05 hess= 2.3D-05 energy= -225.358061 mode=downhill
new step= 1.54 predicted energy= -225.358068
--------
Step 5
--------
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 -1.32182028 -0.05218700 0.05116276
2 C 6.0000 0.06169495 -0.00724560 0.11668249
3 O 8.0000 0.66541196 -0.07430653 1.17268977
4 N 7.0000 0.70320249 0.08609088 -1.09218192
5 H 1.0000 -1.77181044 0.11660607 0.93709046
6 H 1.0000 -1.79564292 0.31844044 -0.75061408
7 H 1.0000 0.22560464 0.07859375 -1.97522481
8 H 1.0000 1.70532984 0.06339075 -1.08016591
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7828158470
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5166094984 0.3334085823 -0.1406624498
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 686.7
Time prior to 1st pass: 686.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3580538449 -3.49D+02 9.84D-05 1.09D-04 697.7
d= 0,ls=0.0,diis 2 -225.3580679273 -1.41D-05 1.92D-05 4.98D-06 708.8
d= 0,ls=0.0,diis 3 -225.3580672466 6.81D-07 1.18D-05 1.31D-05 719.9
d= 0,ls=0.0,diis 4 -225.3580683866 -1.14D-06 2.80D-06 4.19D-07 730.9
d= 0,ls=0.0,diis 5 -225.3580684236 -3.71D-08 5.47D-07 3.02D-08 742.0
Total DFT energy = -225.358068423637
One electron energy = -551.485890191358
Coulomb energy = 231.733482890564
Exchange-Corr. energy = -29.388476969820
Nuclear repulsion energy = 123.782815846977
Numeric. integr. density = 32.000001727856
Total iterative time = 55.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030570D+01
MO Center= 6.2D-02, -7.2D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565296 2 C s 31 0.453147 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051079D+00
MO Center= 3.1D-01, -3.2D-02, 5.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400204 3 O s 35 0.270938 2 C s
68 0.255235 3 O s 93 0.156120 4 N s
6 0.151026 1 N s
Vector 6 Occ=2.000000D+00 E=-9.275545D-01
MO Center= -6.1D-02, 2.7D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.307553 4 N s 6 0.286727 1 N s
64 -0.284864 3 O s 68 -0.198665 3 O s
97 0.158622 4 N s
Vector 7 Occ=2.000000D+00 E=-8.900424D-01
MO Center= -3.1D-01, 5.5D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.366171 1 N s 93 -0.353017 4 N s
97 -0.187142 4 N s 10 0.185200 1 N s
Vector 8 Occ=2.000000D+00 E=-6.261898D-01
MO Center= -1.2D-01, 4.2D-02, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318267 2 C s 7 0.179492 1 N px
96 0.164067 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.640933D-01
MO Center= -4.2D-02, 5.4D-02, -6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.231240 4 N pz 138 -0.186474 7 H s
36 0.175588 2 C px 92 0.161211 4 N pz
7 -0.157222 1 N px
Vector 10 Occ=2.000000D+00 E=-5.500960D-01
MO Center= -5.0D-01, 5.9D-02, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228464 1 N pz 128 -0.177140 6 H s
94 0.166177 4 N px 5 0.162860 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.829329D-01
MO Center= -3.3D-01, 4.1D-02, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222244 4 N px 9 -0.194137 1 N pz
118 -0.184935 5 H s 148 0.169316 8 H s
7 0.159793 1 N px 90 0.155079 4 N px
Vector 12 Occ=2.000000D+00 E=-4.339993D-01
MO Center= 8.4D-02, -3.5D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250879 2 C py 66 0.195268 3 O py
33 0.168161 2 C py 95 0.167434 4 N py
70 0.161035 3 O py 8 0.156729 1 N py
Vector 13 Occ=2.000000D+00 E=-4.210474D-01
MO Center= 5.5D-01, -3.9D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.300420 3 O s 67 0.288539 3 O pz
64 0.226514 3 O s 63 0.206390 3 O pz
71 0.190491 3 O pz 38 -0.181658 2 C pz
65 0.156022 3 O px
Vector 14 Occ=2.000000D+00 E=-2.879564D-01
MO Center= -5.4D-01, -7.3D-02, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.317727 1 N py 12 0.286761 1 N py
95 -0.224537 4 N py 4 0.215612 1 N py
99 -0.208657 4 N py
Vector 15 Occ=2.000000D+00 E=-2.787737D-01
MO Center= 5.9D-01, 1.0D-02, 8.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.295551 3 O py 95 -0.280632 4 N py
99 -0.269707 4 N py 70 0.257557 3 O py
62 0.201871 3 O py 91 -0.187970 4 N py
Vector 16 Occ=2.000000D+00 E=-2.698583D-01
MO Center= 3.2D-01, -6.6D-02, 8.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.324334 3 O px 69 0.291833 3 O px
61 0.224392 3 O px 67 -0.186457 3 O pz
71 -0.165719 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.671604D-02
MO Center= -8.9D-01, 3.5D-01, -1.7D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.858809 6 H s 140 -0.856960 7 H s
43 0.818307 2 C s 101 0.418202 4 N s
14 0.412336 1 N s 97 0.319490 4 N s
150 -0.308136 8 H s 10 0.301355 1 N s
139 -0.299974 7 H s 129 -0.298424 6 H s
Vector 18 Occ=0.000000D+00 E= 3.923279D-03
MO Center= -5.2D-01, 2.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.224947 8 H s 120 -1.173867 5 H s
130 -1.157000 6 H s 140 1.097891 7 H s
44 -1.080960 2 C px 46 0.618378 2 C pz
15 -0.455332 1 N px 104 0.358469 4 N pz
129 -0.248339 6 H s 102 -0.222538 4 N px
Vector 19 Occ=0.000000D+00 E= 2.029743D-02
MO Center= -8.1D-02, 1.9D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.736485 8 H s 140 -1.573072 7 H s
120 1.544526 5 H s 130 -1.208143 6 H s
43 0.910843 2 C s 14 -0.655597 1 N s
104 -0.645956 4 N pz 101 -0.637498 4 N s
102 -0.591049 4 N px 139 -0.548986 7 H s
Vector 20 Occ=0.000000D+00 E= 3.686860D-02
MO Center= -4.8D-02, -8.8D-02, -2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.057318 5 H s 140 1.041804 7 H s
130 -1.024565 6 H s 150 -1.020938 8 H s
41 0.628792 2 C py 17 -0.518043 1 N pz
102 0.506618 4 N px 129 -0.437686 6 H s
101 -0.390458 4 N s 139 0.345509 7 H s
Vector 21 Occ=0.000000D+00 E= 4.487537D-02
MO Center= -5.6D-01, 2.0D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.837728 6 H s 140 -2.662684 7 H s
120 -2.202040 5 H s 150 2.004223 8 H s
102 -1.061630 4 N px 17 0.906380 1 N pz
14 -0.836004 1 N s 101 0.818293 4 N s
139 -0.544156 7 H s 149 0.518557 8 H s
Vector 22 Occ=0.000000D+00 E= 6.578344D-02
MO Center= 8.8D-03, 8.7D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.455915 2 C s 101 -2.316482 4 N s
72 -2.259217 3 O s 14 -2.135563 1 N s
150 -1.128156 8 H s 120 -0.966663 5 H s
39 0.736298 2 C s 45 0.707057 2 C py
10 0.621585 1 N s 130 -0.577759 6 H s
Vector 23 Occ=0.000000D+00 E= 7.196476D-02
MO Center= 6.2D-02, -7.7D-01, 8.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.368639 2 C s 45 -1.795136 2 C py
14 -1.152804 1 N s 72 -0.717357 3 O s
120 -0.607986 5 H s 74 0.518420 3 O py
15 -0.502914 1 N px 16 0.416406 1 N py
103 0.389422 4 N py 44 -0.357477 2 C px
Vector 24 Occ=0.000000D+00 E= 8.866419D-02
MO Center= 3.9D-01, -6.8D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.033066 2 C s 46 -4.504690 2 C pz
14 -3.789990 1 N s 101 -3.600106 4 N s
44 -2.928589 2 C px 72 1.936921 3 O s
130 -1.846085 6 H s 140 -1.626952 7 H s
102 1.568093 4 N px 15 -1.049886 1 N px
Vector 25 Occ=0.000000D+00 E= 1.112629D-01
MO Center= -3.4D-01, 9.4D-02, -1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.354279 4 N s 39 1.905191 2 C s
149 -1.864978 8 H s 119 -1.433544 5 H s
46 1.384745 2 C pz 139 -1.356875 7 H s
72 -1.330649 3 O s 120 -1.316855 5 H s
97 1.195101 4 N s 140 1.187535 7 H s
Vector 26 Occ=0.000000D+00 E= 1.149221D-01
MO Center= -6.3D-02, -3.3D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.308363 2 C px 14 5.898883 1 N s
101 -5.478321 4 N s 46 -4.151125 2 C pz
150 -3.661586 8 H s 120 3.321686 5 H s
104 -1.574544 4 N pz 119 -1.066437 5 H s
17 0.993802 1 N pz 15 0.796118 1 N px
Vector 27 Occ=0.000000D+00 E= 1.270358D-01
MO Center= -4.1D-01, 7.1D-02, -4.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.570910 1 N s 16 1.487493 1 N py
43 -1.200115 2 C s 103 -1.124059 4 N py
101 1.009279 4 N s 39 -0.849203 2 C s
46 0.737071 2 C pz 129 -0.532178 6 H s
120 -0.510546 5 H s 12 -0.400818 1 N py
Vector 28 Occ=0.000000D+00 E= 1.328948D-01
MO Center= -9.7D-02, 7.9D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.471564 2 C s 104 -2.434681 4 N pz
101 2.419683 4 N s 39 2.203422 2 C s
14 1.969937 1 N s 120 -1.736342 5 H s
15 -1.642670 1 N px 150 -1.499949 8 H s
46 1.434842 2 C pz 97 -1.323299 4 N s
Vector 29 Occ=0.000000D+00 E= 1.428476D-01
MO Center= -5.6D-01, -1.4D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.812688 1 N pz 43 -1.918057 2 C s
102 -1.837075 4 N px 45 -1.625511 2 C py
129 1.591872 6 H s 130 1.511003 6 H s
140 -1.453225 7 H s 119 -1.435070 5 H s
103 1.187440 4 N py 39 -1.109013 2 C s
Vector 30 Occ=0.000000D+00 E= 1.452051D-01
MO Center= -8.0D-01, 1.7D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.991607 4 N px 15 2.540003 1 N px
130 2.298464 6 H s 14 -1.894790 1 N s
140 -1.820565 7 H s 17 -1.746350 1 N pz
44 -1.479212 2 C px 119 1.159167 5 H s
10 0.936821 1 N s 149 -0.936735 8 H s
Vector 31 Occ=0.000000D+00 E= 1.545884D-01
MO Center= 3.9D-02, 1.6D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -2.574112 8 H s 140 2.528757 7 H s
120 -1.913268 5 H s 14 1.759893 1 N s
72 -1.583620 3 O s 104 1.569173 4 N pz
130 1.358395 6 H s 10 -1.180203 1 N s
17 1.134242 1 N pz 102 1.137725 4 N px
Vector 32 Occ=0.000000D+00 E= 1.708333D-01
MO Center= -8.3D-01, 2.0D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.509504 6 H s 120 3.268939 5 H s
140 3.178311 7 H s 150 -2.671179 8 H s
102 2.615664 4 N px 17 -2.212319 1 N pz
14 1.642896 1 N s 10 -1.144182 1 N s
97 1.052765 4 N s 104 1.011017 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.928536D-01
MO Center= -4.4D-01, 9.5D-02, -6.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.712695 4 N s 14 -4.133785 1 N s
129 3.535020 6 H s 139 -3.251558 7 H s
44 2.355812 2 C px 130 1.848109 6 H s
104 -1.791286 4 N pz 119 1.789920 5 H s
16 -1.650079 1 N py 140 -1.582250 7 H s
Vector 34 Occ=0.000000D+00 E= 2.070880D-01
MO Center= -4.4D-01, -5.1D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.817712 1 N pz 129 3.744131 6 H s
119 -3.435192 5 H s 139 2.346504 7 H s
104 1.796082 4 N pz 45 1.231840 2 C py
16 -1.189228 1 N py 46 -1.140412 2 C pz
120 -1.079292 5 H s 97 -1.051308 4 N s
Vector 35 Occ=0.000000D+00 E= 2.357661D-01
MO Center= 3.3D-01, 6.2D-01, -1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.328540 2 C s 101 -10.219265 4 N s
14 -8.001970 1 N s 39 6.445809 2 C s
149 4.836557 8 H s 17 3.384303 1 N pz
104 -3.350564 4 N pz 46 -3.196678 2 C pz
129 3.068691 6 H s 102 -3.004722 4 N px
Vector 36 Occ=0.000000D+00 E= 2.417224D-01
MO Center= 2.3D-03, -5.7D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.151709 2 C s 14 -10.491090 1 N s
101 -9.005686 4 N s 102 4.073234 4 N px
119 3.680883 5 H s 139 3.501213 7 H s
17 -2.857946 1 N pz 39 2.319805 2 C s
44 -1.921174 2 C px 46 -1.891395 2 C pz
Vector 37 Occ=0.000000D+00 E= 2.516683D-01
MO Center= 7.6D-02, -1.1D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.221061 1 N s 101 -10.146740 4 N s
44 5.249711 2 C px 15 4.643692 1 N px
104 -3.609214 4 N pz 102 2.826989 4 N px
46 -2.598235 2 C pz 120 2.460714 5 H s
10 -2.298361 1 N s 150 -2.301718 8 H s
Vector 38 Occ=0.000000D+00 E= 2.776684D-01
MO Center= 6.6D-01, -3.0D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.074156 2 C s 39 4.713515 2 C s
46 -4.470953 2 C pz 102 3.757128 4 N px
101 -3.428418 4 N s 75 3.378958 3 O pz
14 -3.127976 1 N s 44 -2.794403 2 C px
139 2.717781 7 H s 104 2.320766 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.858872D-01
MO Center= 4.9D-01, 4.8D-02, 7.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.169539 4 N px 149 -2.505209 8 H s
43 2.458483 2 C s 45 2.254639 2 C py
74 -2.078802 3 O py 139 2.045302 7 H s
17 -1.988970 1 N pz 101 -1.800523 4 N s
119 1.696730 5 H s 44 -1.388200 2 C px
Vector 40 Occ=0.000000D+00 E= 2.914197D-01
MO Center= -9.0D-02, -7.4D-03, -1.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.903483 2 C s 14 4.847229 1 N s
101 4.801375 4 N s 46 2.645051 2 C pz
119 -1.956722 5 H s 139 -1.646718 7 H s
44 1.587362 2 C px 10 1.534682 1 N s
43 -1.387629 2 C s 120 -1.344059 5 H s
Vector 41 Occ=0.000000D+00 E= 3.241012D-01
MO Center= 4.4D-01, -1.3D-01, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.044263 1 N s 101 -10.136515 4 N s
44 8.189273 2 C px 46 -4.532923 2 C pz
73 -2.798606 3 O px 120 2.593379 5 H s
150 -2.536759 8 H s 40 2.397113 2 C px
119 -2.053611 5 H s 149 1.871574 8 H s
Vector 42 Occ=0.000000D+00 E= 3.501488D-01
MO Center= 3.2D-01, 6.1D-02, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.463158 3 O s 14 -5.080335 1 N s
101 -4.599407 4 N s 104 -4.262716 4 N pz
102 -4.082277 4 N px 43 3.729557 2 C s
149 3.716927 8 H s 39 -3.473858 2 C s
139 -3.444973 7 H s 46 -2.775927 2 C pz
Vector 43 Occ=0.000000D+00 E= 3.999865D-01
MO Center= -1.2D-01, 1.2D-01, 3.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.774058 1 N s 72 -3.771812 3 O s
42 2.169134 2 C pz 129 -2.058659 6 H s
44 2.018545 2 C px 139 1.824669 7 H s
75 1.276239 3 O pz 15 1.167814 1 N px
130 1.095017 6 H s 13 -1.009288 1 N pz
Vector 44 Occ=0.000000D+00 E= 4.367989D-01
MO Center= 2.2D-01, 6.9D-02, -7.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.977316 4 N px 149 -5.483567 8 H s
139 5.236638 7 H s 46 -2.720265 2 C pz
72 2.703590 3 O s 104 2.562534 4 N pz
42 -2.523762 2 C pz 101 -2.478331 4 N s
119 -1.975616 5 H s 40 -1.752137 2 C px
Vector 45 Occ=0.000000D+00 E= 4.920727D-01
MO Center= 1.0D-01, 1.0D-01, -8.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.417320 2 C s 43 3.566522 2 C s
72 -2.725512 3 O s 35 -2.688766 2 C s
139 -2.273071 7 H s 149 -1.929234 8 H s
104 -1.884454 4 N pz 56 -1.564148 2 C dyy
58 -1.408488 2 C dzz 53 -1.352071 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.048916D-01
MO Center= -7.4D-01, 1.9D-01, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.173730 7 H s 39 4.104023 2 C s
129 -3.097853 6 H s 44 -2.879981 2 C px
104 2.864139 4 N pz 15 -2.608007 1 N px
119 -2.048655 5 H s 43 2.025656 2 C s
40 -1.844447 2 C px 14 -1.371150 1 N s
center of mass
--------------
x = 0.03373455 y = -0.00689910 z = 0.08462762
moments of inertia (a.u.)
------------------
163.185475080753 -1.298796761346 6.437400246841
-1.298796761346 332.949505518667 11.085979739796
6.437400246841 11.085979739796 172.308372743901
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.745445 -0.114418 -0.114418 -0.516609
1 0 1 0 0.357982 0.012287 0.012287 0.333409
1 0 0 1 -1.461945 -0.660641 -0.660641 -0.140662
2 2 0 0 -14.550314 -58.305012 -58.305012 102.059709
2 1 1 0 -1.162942 -0.324059 -0.324059 -0.514825
2 1 0 1 -2.608950 2.559372 2.559372 -7.727695
2 0 2 0 -19.521521 -10.190412 -10.190412 0.859302
2 0 1 1 -0.029332 3.078818 3.078818 -6.186967
2 0 0 2 -16.959080 -54.834604 -54.834604 92.710128
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.497878 -0.098619 0.096684 -0.001778 0.001720 -0.003529
2 C 0.116587 -0.013692 0.220498 0.000229 -0.000436 -0.000942
3 O 1.257446 -0.140419 2.216062 0.000384 0.000143 0.000557
4 N 1.328860 0.162688 -2.063925 0.001585 -0.001694 0.001347
5 H -3.348236 0.220354 1.770844 -0.000771 0.000482 0.001802
6 H -3.393273 0.601765 -1.418455 0.001199 -0.001939 0.002127
7 H 0.426331 0.148521 -3.732634 -0.000660 0.001180 -0.001319
8 H 3.222606 0.119791 -2.041218 -0.000187 0.000544 -0.000042
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.02 |
----------------------------------------
| WALL | 0.04 | 33.02 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -225.35806842 -5.4D-05 0.00353 0.00137 0.00621 0.02290 781.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 781.6
Time prior to 1st pass: 781.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3580222090 -3.49D+02 2.76D-04 9.57D-04 792.5
d= 0,ls=0.0,diis 2 -225.3581472278 -1.25D-04 4.18D-05 2.51D-05 803.7
d= 0,ls=0.0,diis 3 -225.3581465246 7.03D-07 2.32D-05 3.62D-05 815.0
d= 0,ls=0.0,diis 4 -225.3581495154 -2.99D-06 7.68D-06 4.90D-06 826.2
d= 0,ls=0.0,diis 5 -225.3581499418 -4.26D-07 1.57D-06 2.85D-07 837.2
Total DFT energy = -225.358149941772
One electron energy = -551.525536881809
Coulomb energy = 231.752553447919
Exchange-Corr. energy = -29.388323023302
Nuclear repulsion energy = 123.803156515420
Numeric. integr. density = 32.000001301332
Total iterative time = 55.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030562D+01
MO Center= 6.2D-02, -6.0D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565294 2 C s 31 0.453146 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051770D+00
MO Center= 3.1D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401107 3 O s 35 0.270962 2 C s
68 0.255270 3 O s 93 0.154366 4 N s
6 0.150636 1 N s
Vector 6 Occ=2.000000D+00 E=-9.276802D-01
MO Center= -6.2D-02, 2.8D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.307854 4 N s 6 0.287301 1 N s
64 -0.283543 3 O s 68 -0.197818 3 O s
97 0.158861 4 N s
Vector 7 Occ=2.000000D+00 E=-8.898965D-01
MO Center= -3.1D-01, 5.6D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365790 1 N s 93 -0.353305 4 N s
97 -0.187235 4 N s 10 0.184295 1 N s
Vector 8 Occ=2.000000D+00 E=-6.258758D-01
MO Center= -1.3D-01, 4.4D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318302 2 C s 7 0.179730 1 N px
96 0.165106 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.640807D-01
MO Center= 8.7D-04, 5.7D-02, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.233143 4 N pz 138 -0.190143 7 H s
36 0.174340 2 C px 92 0.162728 4 N pz
7 -0.155880 1 N px
Vector 10 Occ=2.000000D+00 E=-5.492541D-01
MO Center= -5.4D-01, 6.0D-02, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.230981 1 N pz 128 -0.181270 6 H s
5 0.164394 1 N pz 94 0.163091 4 N px
Vector 11 Occ=2.000000D+00 E=-4.825246D-01
MO Center= -3.2D-01, 4.2D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.222945 4 N px 9 -0.195019 1 N pz
118 -0.184431 5 H s 148 0.169773 8 H s
7 0.157155 1 N px 90 0.155498 4 N px
Vector 12 Occ=2.000000D+00 E=-4.341238D-01
MO Center= 7.9D-02, -3.3D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250495 2 C py 66 0.195921 3 O py
33 0.168003 2 C py 95 0.166371 4 N py
70 0.161457 3 O py 8 0.156952 1 N py
Vector 13 Occ=2.000000D+00 E=-4.215025D-01
MO Center= 5.5D-01, -4.2D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.301716 3 O s 67 0.289252 3 O pz
64 0.226995 3 O s 63 0.206953 3 O pz
71 0.190587 3 O pz 38 -0.181599 2 C pz
65 0.155931 3 O px
Vector 14 Occ=2.000000D+00 E=-2.880769D-01
MO Center= -5.5D-01, -7.3D-02, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.319144 1 N py 12 0.288088 1 N py
95 -0.220232 4 N py 4 0.216607 1 N py
99 -0.204470 4 N py
Vector 15 Occ=2.000000D+00 E=-2.793476D-01
MO Center= 6.0D-01, 2.1D-02, 7.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.291039 3 O py 95 -0.282713 4 N py
99 -0.271470 4 N py 70 0.253583 3 O py
62 0.198794 3 O py 91 -0.189471 4 N py
Vector 16 Occ=2.000000D+00 E=-2.701270D-01
MO Center= 3.3D-01, -6.7D-02, 8.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.322646 3 O px 69 0.290201 3 O px
61 0.223205 3 O px 67 -0.186136 3 O pz
71 -0.165150 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.664939D-02
MO Center= -9.1D-01, 3.5D-01, -1.6D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.864988 6 H s 140 -0.847905 7 H s
43 0.816882 2 C s 14 0.414958 1 N s
101 0.415379 4 N s 97 0.315350 4 N s
150 -0.307456 8 H s 10 0.303115 1 N s
129 -0.300226 6 H s 139 -0.293348 7 H s
Vector 18 Occ=0.000000D+00 E= 3.778306D-03
MO Center= -4.8D-01, 2.5D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.230497 8 H s 120 -1.157817 5 H s
130 -1.153977 6 H s 140 1.097385 7 H s
44 -1.078100 2 C px 46 0.615436 2 C pz
15 -0.456660 1 N px 104 0.359705 4 N pz
129 -0.252892 6 H s 149 0.227437 8 H s
Vector 19 Occ=0.000000D+00 E= 2.037770D-02
MO Center= -1.2D-01, 1.8D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.711105 8 H s 120 1.568678 5 H s
140 -1.573903 7 H s 130 -1.211388 6 H s
43 0.919950 2 C s 14 -0.655816 1 N s
101 -0.644855 4 N s 104 -0.639215 4 N pz
102 -0.568980 4 N px 139 -0.534069 7 H s
Vector 20 Occ=0.000000D+00 E= 3.671641D-02
MO Center= -5.2D-02, -7.9D-02, -1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.087483 5 H s 140 1.062910 7 H s
150 -1.054502 8 H s 130 -1.024874 6 H s
41 0.620980 2 C py 17 -0.514610 1 N pz
102 0.504479 4 N px 129 -0.437799 6 H s
101 -0.379905 4 N s 139 0.366860 7 H s
Vector 21 Occ=0.000000D+00 E= 4.493607D-02
MO Center= -5.4D-01, 1.9D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.795865 6 H s 140 -2.658134 7 H s
120 -2.173481 5 H s 150 1.989606 8 H s
102 -1.037727 4 N px 17 0.877406 1 N pz
14 -0.826140 1 N s 101 0.813627 4 N s
139 -0.518538 7 H s 149 0.510010 8 H s
Vector 22 Occ=0.000000D+00 E= 6.584762D-02
MO Center= 6.7D-03, 8.2D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.502150 2 C s 101 -2.328137 4 N s
72 -2.270648 3 O s 14 -2.148291 1 N s
150 -1.132350 8 H s 120 -0.982477 5 H s
39 0.746428 2 C s 45 0.671481 2 C py
10 0.622465 1 N s 130 -0.575317 6 H s
Vector 23 Occ=0.000000D+00 E= 7.174979D-02
MO Center= 5.9D-02, -7.3D-01, 7.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.246251 2 C s 45 -1.812183 2 C py
14 -1.164964 1 N s 72 -0.674579 3 O s
120 -0.608956 5 H s 15 -0.522796 1 N px
74 0.521055 3 O py 16 0.423154 1 N py
44 -0.410443 2 C px 103 0.391596 4 N py
Vector 24 Occ=0.000000D+00 E= 8.861575D-02
MO Center= 3.9D-01, -6.4D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.028609 2 C s 46 -4.513154 2 C pz
14 -3.780243 1 N s 101 -3.612805 4 N s
44 -2.915090 2 C px 72 1.938585 3 O s
130 -1.829768 6 H s 140 -1.643936 7 H s
102 1.554097 4 N px 15 -1.047100 1 N px
Vector 25 Occ=0.000000D+00 E= 1.115244D-01
MO Center= -3.9D-01, 1.0D-01, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.182195 4 N s 39 1.945437 2 C s
149 -1.871824 8 H s 119 -1.449218 5 H s
72 -1.337770 3 O s 139 -1.324697 7 H s
46 1.267484 2 C pz 120 -1.269160 5 H s
97 1.195459 4 N s 130 1.133303 6 H s
Vector 26 Occ=0.000000D+00 E= 1.148445D-01
MO Center= -3.2D-02, -3.6D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.307767 2 C px 14 5.885805 1 N s
101 -5.529303 4 N s 46 -4.170698 2 C pz
150 -3.659363 8 H s 120 3.357569 5 H s
104 -1.522569 4 N pz 119 -0.991401 5 H s
17 0.941919 1 N pz 15 0.831048 1 N px
Vector 27 Occ=0.000000D+00 E= 1.269601D-01
MO Center= -4.1D-01, 7.1D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.625197 1 N s 16 1.500881 1 N py
43 -1.325979 2 C s 101 1.177616 4 N s
103 -1.131801 4 N py 39 -0.936977 2 C s
46 0.778836 2 C pz 120 -0.535615 5 H s
129 -0.534724 6 H s 119 -0.439393 5 H s
Vector 28 Occ=0.000000D+00 E= 1.329161D-01
MO Center= -9.6D-02, 8.5D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.476815 2 C s 104 -2.473590 4 N pz
101 2.336524 4 N s 39 2.195352 2 C s
14 2.055082 1 N s 120 -1.700588 5 H s
15 -1.646430 1 N px 150 -1.524711 8 H s
46 1.332828 2 C pz 97 -1.315129 4 N s
Vector 29 Occ=0.000000D+00 E= 1.419972D-01
MO Center= -5.4D-01, -1.3D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.951863 1 N pz 102 -2.145710 4 N px
43 -1.849495 2 C s 129 1.621777 6 H s
45 -1.573671 2 C py 119 -1.502476 5 H s
130 1.357066 6 H s 140 -1.361863 7 H s
44 1.194528 2 C px 103 1.157576 4 N py
Vector 30 Occ=0.000000D+00 E= 1.452382D-01
MO Center= -7.8D-01, 1.6D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.838414 4 N px 15 2.569289 1 N px
130 2.439991 6 H s 140 -1.900513 7 H s
14 -1.832337 1 N s 17 -1.549722 1 N pz
44 -1.417107 2 C px 119 1.102205 5 H s
97 -0.981133 4 N s 10 0.949201 1 N s
Vector 31 Occ=0.000000D+00 E= 1.547869D-01
MO Center= -5.5D-02, 1.5D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.536716 7 H s 150 -2.456920 8 H s
120 -2.021371 5 H s 14 1.767672 1 N s
104 1.592361 4 N pz 72 -1.566923 3 O s
130 1.341131 6 H s 17 1.223128 1 N pz
10 -1.165112 1 N s 43 -1.012558 2 C s
Vector 32 Occ=0.000000D+00 E= 1.708222D-01
MO Center= -7.5D-01, 2.0D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.382344 6 H s 120 3.226478 5 H s
140 3.186317 7 H s 150 -2.740421 8 H s
102 2.617133 4 N px 17 -2.057507 1 N pz
14 1.601628 1 N s 10 -1.112895 1 N s
97 1.026078 4 N s 104 0.980418 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.931904D-01
MO Center= -4.4D-01, 6.7D-02, -5.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.854489 4 N s 14 -4.235660 1 N s
129 3.648113 6 H s 139 -3.193962 7 H s
44 2.254269 2 C px 130 1.911467 6 H s
16 -1.759167 1 N py 17 1.754609 1 N pz
104 -1.664320 4 N pz 119 1.641076 5 H s
Vector 34 Occ=0.000000D+00 E= 2.067096D-01
MO Center= -4.5D-01, -5.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.804709 1 N pz 119 -3.578225 5 H s
129 3.514068 6 H s 139 2.425811 7 H s
104 1.813579 4 N pz 45 1.176858 2 C py
120 -1.143349 5 H s 16 -1.119222 1 N py
97 -1.079844 4 N s 46 -1.070108 2 C pz
Vector 35 Occ=0.000000D+00 E= 2.341079D-01
MO Center= 4.2D-01, 6.5D-01, -8.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.638437 2 C s 101 -7.526682 4 N s
14 -6.280732 1 N s 39 5.689141 2 C s
149 5.150773 8 H s 102 -4.008502 4 N px
17 3.641359 1 N pz 104 -3.243401 4 N pz
72 -2.630122 3 O s 129 2.611138 6 H s
Vector 36 Occ=0.000000D+00 E= 2.408662D-01
MO Center= -6.5D-02, -5.0D-01, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.543365 2 C s 101 -11.478364 4 N s
14 -11.341011 1 N s 39 3.635612 2 C s
102 3.581737 4 N px 119 3.415278 5 H s
139 3.318720 7 H s 46 -2.756839 2 C pz
17 -1.979027 1 N pz 44 -1.603718 2 C px
Vector 37 Occ=0.000000D+00 E= 2.512147D-01
MO Center= 7.0D-02, -1.2D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.438437 1 N s 101 -9.997004 4 N s
44 5.292179 2 C px 15 4.683790 1 N px
104 -3.677917 4 N pz 46 -2.698632 2 C pz
102 2.509910 4 N px 120 2.385969 5 H s
10 -2.254965 1 N s 150 -2.238678 8 H s
Vector 38 Occ=0.000000D+00 E= 2.766256D-01
MO Center= 6.8D-01, -2.7D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.162081 2 C s 39 5.002137 2 C s
46 -4.531647 2 C pz 102 3.802020 4 N px
75 3.551889 3 O pz 101 -3.391803 4 N s
14 -3.207264 1 N s 44 -2.881965 2 C px
139 2.844839 7 H s 72 -2.518559 3 O s
Vector 39 Occ=0.000000D+00 E= 2.857843D-01
MO Center= 5.3D-01, 5.3D-02, 8.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.833892 4 N px 45 2.365048 2 C py
149 -2.295978 8 H s 43 2.231936 2 C s
74 -2.180694 3 O py 139 1.962416 7 H s
17 -1.878787 1 N pz 101 -1.749294 4 N s
119 1.652381 5 H s 44 -1.347782 2 C px
Vector 40 Occ=0.000000D+00 E= 2.915481D-01
MO Center= -1.1D-01, 1.1D-03, -7.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.849429 2 C s 14 4.782760 1 N s
101 4.660497 4 N s 46 2.502157 2 C pz
119 -1.777792 5 H s 10 1.530847 1 N s
139 -1.461411 7 H s 44 1.383199 2 C px
120 -1.324626 5 H s 97 1.314624 4 N s
Vector 41 Occ=0.000000D+00 E= 3.240422D-01
MO Center= 4.4D-01, -1.3D-01, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.153386 1 N s 101 -10.075974 4 N s
44 8.212168 2 C px 46 -4.493165 2 C pz
73 -2.796238 3 O px 120 2.584739 5 H s
150 -2.553138 8 H s 40 2.404504 2 C px
119 -2.089920 5 H s 149 1.856832 8 H s
Vector 42 Occ=0.000000D+00 E= 3.478500D-01
MO Center= 3.2D-01, 9.5D-02, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.438000 3 O s 14 -5.151670 1 N s
101 -4.729509 4 N s 104 -4.182792 4 N pz
43 3.864091 2 C s 102 -3.851426 4 N px
149 3.620868 8 H s 139 -3.415728 7 H s
39 -3.387642 2 C s 46 -2.878262 2 C pz
Vector 43 Occ=0.000000D+00 E= 3.994842D-01
MO Center= -1.2D-01, 1.1D-01, -2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.578099 1 N s 72 -3.342084 3 O s
129 -1.986670 6 H s 42 1.952474 2 C pz
44 1.960233 2 C px 139 1.945338 7 H s
75 1.209404 3 O pz 15 1.096275 1 N px
130 1.086278 6 H s 100 1.010613 4 N pz
Vector 44 Occ=0.000000D+00 E= 4.342590D-01
MO Center= 2.0D-01, 6.7D-02, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.454746 4 N px 149 -5.142381 8 H s
139 4.920314 7 H s 72 3.220847 3 O s
42 -2.701516 2 C pz 46 -2.711107 2 C pz
101 -2.526100 4 N s 104 2.274638 4 N pz
119 -2.079848 5 H s 40 -1.822241 2 C px
Vector 45 Occ=0.000000D+00 E= 4.925368D-01
MO Center= 6.3D-02, 1.0D-01, -8.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.665308 2 C s 43 3.702040 2 C s
35 -2.765604 2 C s 72 -2.752967 3 O s
139 -2.112718 7 H s 149 -1.932382 8 H s
104 -1.792869 4 N pz 56 -1.602538 2 C dyy
58 -1.452244 2 C dzz 53 -1.395789 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.032548D-01
MO Center= -6.9D-01, 1.7D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.030328 7 H s 39 3.639884 2 C s
129 -3.105200 6 H s 44 -2.866666 2 C px
104 2.774806 4 N pz 15 -2.604560 1 N px
119 -1.943232 5 H s 40 -1.894311 2 C px
43 1.870737 2 C s 14 -1.465200 1 N s
center of mass
--------------
x = 0.03331857 y = -0.00364870 z = 0.08471165
moments of inertia (a.u.)
------------------
163.349326453134 -1.846988768189 6.484586264212
-1.846988768189 332.635225720148 11.814286624427
6.484586264212 11.814286624427 172.124329770566
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.744987 -0.108389 -0.108389 -0.528208
1 0 1 0 0.343762 -0.039670 -0.039670 0.423102
1 0 0 1 -1.454704 -0.658097 -0.658097 -0.138511
2 2 0 0 -14.550715 -58.222698 -58.222698 101.894681
2 1 1 0 -1.213273 -0.476205 -0.476205 -0.260862
2 1 0 1 -2.597356 2.572180 2.572180 -7.741716
2 0 2 0 -19.527099 -10.230175 -10.230175 0.933251
2 0 1 1 0.037838 3.277858 3.277858 -6.517878
2 0 0 2 -16.971024 -54.837260 -54.837260 92.703497
Line search:
step= 1.00 grad=-1.3D-04 hess= 5.1D-05 energy= -225.358150 mode=downhill
new step= 1.30 predicted energy= -225.358154
--------
Step 6
--------
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 -1.32004969 -0.05683421 0.05249113
2 C 6.0000 0.06147139 -0.00556709 0.11764994
3 O 8.0000 0.66461470 -0.07614498 1.17208003
4 N 7.0000 0.70122237 0.10173763 -1.09335917
5 H 1.0000 -1.76928199 0.11474090 0.93542537
6 H 1.0000 -1.79824289 0.32399109 -0.75203510
7 H 1.0000 0.22690802 0.06860968 -1.97257102
8 H 1.0000 1.70532832 0.05884974 -1.08024244
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.8083491695
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5316437054 0.4496658560 -0.1378735109
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 837.8
Time prior to 1st pass: 837.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3581436531 -3.49D+02 7.95D-05 8.39D-05 848.8
d= 0,ls=0.0,diis 2 -225.3581546413 -1.10D-05 1.23D-05 2.22D-06 859.8
d= 0,ls=0.0,diis 3 -225.3581545748 6.65D-08 6.64D-06 3.22D-06 870.8
Total DFT energy = -225.358154574773
One electron energy = -551.533560134637
Coulomb energy = 231.755125931773
Exchange-Corr. energy = -29.388069541442
Nuclear repulsion energy = 123.808349169533
Numeric. integr. density = 32.000001189119
Total iterative time = 33.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030559D+01
MO Center= 6.1D-02, -5.6D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565293 2 C s 31 0.453146 2 C s
Vector 5 Occ=2.000000D+00 E=-1.051994D+00
MO Center= 3.1D-01, -3.2D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401444 3 O s 35 0.270947 2 C s
68 0.255314 3 O s 93 0.153815 4 N s
6 0.150438 1 N s
Vector 6 Occ=2.000000D+00 E=-9.277137D-01
MO Center= -6.3D-02, 2.8D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.308059 4 N s 6 0.287388 1 N s
64 -0.283095 3 O s 68 -0.197530 3 O s
97 0.158976 4 N s
Vector 7 Occ=2.000000D+00 E=-8.898343D-01
MO Center= -3.1D-01, 5.6D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365753 1 N s 93 -0.353293 4 N s
97 -0.187199 4 N s 10 0.184075 1 N s
Vector 8 Occ=2.000000D+00 E=-6.257651D-01
MO Center= -1.3D-01, 4.4D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318323 2 C s 7 0.179781 1 N px
96 0.165402 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.640552D-01
MO Center= 1.2D-02, 5.8D-02, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.233550 4 N pz 138 -0.190996 7 H s
36 0.173995 2 C px 92 0.163063 4 N pz
7 -0.155535 1 N px
Vector 10 Occ=2.000000D+00 E=-5.489747D-01
MO Center= -5.5D-01, 6.0D-02, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.231510 1 N pz 128 -0.182268 6 H s
5 0.164694 1 N pz 94 0.162279 4 N px
Vector 11 Occ=2.000000D+00 E=-4.823754D-01
MO Center= -3.2D-01, 4.3D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.223134 4 N px 9 -0.195281 1 N pz
118 -0.184289 5 H s 148 0.169899 8 H s
7 0.156360 1 N px 90 0.155607 4 N px
Vector 12 Occ=2.000000D+00 E=-4.341605D-01
MO Center= 7.8D-02, -3.2D-02, 1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250334 2 C py 66 0.196145 3 O py
33 0.167926 2 C py 95 0.166028 4 N py
70 0.161602 3 O py 8 0.156949 1 N py
Vector 13 Occ=2.000000D+00 E=-4.216723D-01
MO Center= 5.5D-01, -4.2D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.302029 3 O s 67 0.289444 3 O pz
64 0.227074 3 O s 63 0.207106 3 O pz
71 0.190598 3 O pz 38 -0.181565 2 C pz
65 0.155892 3 O px
Vector 14 Occ=2.000000D+00 E=-2.881000D-01
MO Center= -5.5D-01, -7.3D-02, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.319439 1 N py 12 0.288380 1 N py
95 -0.218880 4 N py 4 0.216818 1 N py
99 -0.203149 4 N py
Vector 15 Occ=2.000000D+00 E=-2.795485D-01
MO Center= 6.0D-01, 2.4D-02, 6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.289639 3 O py 95 -0.283290 4 N py
99 -0.271923 4 N py 70 0.252345 3 O py
62 0.197840 3 O py 91 -0.189896 4 N py
Vector 16 Occ=2.000000D+00 E=-2.702329D-01
MO Center= 3.3D-01, -6.7D-02, 8.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.322028 3 O px 69 0.289599 3 O px
61 0.222773 3 O px 67 -0.185976 3 O pz
71 -0.164925 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.663100D-02
MO Center= -9.1D-01, 3.4D-01, -1.6D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.866776 6 H s 140 -0.845121 7 H s
43 0.816344 2 C s 14 0.415841 1 N s
101 0.414485 4 N s 97 0.314112 4 N s
150 -0.307362 8 H s 10 0.303614 1 N s
129 -0.300798 6 H s 139 -0.291365 7 H s
Vector 18 Occ=0.000000D+00 E= 3.732334D-03
MO Center= -4.6D-01, 2.5D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.232285 8 H s 120 -1.152714 5 H s
130 -1.153280 6 H s 140 1.096839 7 H s
44 -1.077279 2 C px 46 0.614424 2 C pz
15 -0.457113 1 N px 104 0.360068 4 N pz
129 -0.254332 6 H s 149 0.229074 8 H s
Vector 19 Occ=0.000000D+00 E= 2.040175D-02
MO Center= -1.3D-01, 1.8D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.703253 8 H s 120 1.575924 5 H s
140 -1.574279 7 H s 130 -1.211939 6 H s
43 0.922622 2 C s 14 -0.655889 1 N s
101 -0.647052 4 N s 104 -0.636888 4 N pz
102 -0.561992 4 N px 139 -0.529206 7 H s
Vector 20 Occ=0.000000D+00 E= 3.666434D-02
MO Center= -5.3D-02, -7.7D-02, -1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.094985 5 H s 140 1.067239 7 H s
150 -1.063165 8 H s 130 -1.022840 6 H s
41 0.618785 2 C py 17 -0.512873 1 N pz
102 0.502718 4 N px 129 -0.437584 6 H s
101 -0.376193 4 N s 139 0.372130 7 H s
Vector 21 Occ=0.000000D+00 E= 4.495107D-02
MO Center= -5.3D-01, 1.9D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.784245 6 H s 140 -2.656810 7 H s
120 -2.165658 5 H s 150 1.985382 8 H s
102 -1.030206 4 N px 17 0.869213 1 N pz
14 -0.822987 1 N s 101 0.812536 4 N s
139 -0.510529 7 H s 149 0.507104 8 H s
Vector 22 Occ=0.000000D+00 E= 6.586457D-02
MO Center= 6.2D-03, 8.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.514842 2 C s 101 -2.330935 4 N s
72 -2.274180 3 O s 14 -2.151638 1 N s
150 -1.133558 8 H s 120 -0.987455 5 H s
39 0.749428 2 C s 45 0.660514 2 C py
10 0.622253 1 N s 130 -0.574360 6 H s
Vector 23 Occ=0.000000D+00 E= 7.168195D-02
MO Center= 5.8D-02, -7.1D-01, 7.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.208167 2 C s 45 -1.817346 2 C py
14 -1.167300 1 N s 72 -0.661244 3 O s
120 -0.608808 5 H s 15 -0.528497 1 N px
74 0.521741 3 O py 16 0.425256 1 N py
44 -0.425260 2 C px 103 0.392119 4 N py
Vector 24 Occ=0.000000D+00 E= 8.859952D-02
MO Center= 3.9D-01, -6.3D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.028259 2 C s 46 -4.515852 2 C pz
14 -3.777959 1 N s 101 -3.617008 4 N s
44 -2.910700 2 C px 72 1.939041 3 O s
130 -1.825072 6 H s 140 -1.649483 7 H s
102 1.548866 4 N px 15 -1.046358 1 N px
Vector 25 Occ=0.000000D+00 E= 1.116003D-01
MO Center= -4.1D-01, 1.0D-01, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.125895 4 N s 39 1.957149 2 C s
149 -1.872885 8 H s 119 -1.453556 5 H s
72 -1.339843 3 O s 139 -1.314500 7 H s
120 -1.253064 5 H s 46 1.228997 2 C pz
97 1.195745 4 N s 130 1.146623 6 H s
Vector 26 Occ=0.000000D+00 E= 1.148161D-01
MO Center= -2.2D-02, -3.8D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.306603 2 C px 14 5.882014 1 N s
101 -5.543989 4 N s 46 -4.175747 2 C pz
150 -3.658521 8 H s 120 3.368343 5 H s
104 -1.505791 4 N pz 119 -0.967780 5 H s
17 0.925489 1 N pz 15 0.842104 1 N px
Vector 27 Occ=0.000000D+00 E= 1.269379D-01
MO Center= -4.1D-01, 7.1D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.640781 1 N s 16 1.504629 1 N py
43 -1.362239 2 C s 101 1.229653 4 N s
103 -1.134525 4 N py 39 -0.961715 2 C s
46 0.792483 2 C pz 120 -0.544325 5 H s
129 -0.535688 6 H s 119 -0.454090 5 H s
Vector 28 Occ=0.000000D+00 E= 1.329245D-01
MO Center= -9.4D-02, 8.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.477736 2 C s 104 -2.484766 4 N pz
101 2.311002 4 N s 39 2.193088 2 C s
14 2.080385 1 N s 120 -1.688559 5 H s
15 -1.647015 1 N px 150 -1.532255 8 H s
97 -1.312192 4 N s 46 1.300603 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.417411D-01
MO Center= -5.4D-01, -1.2D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.977333 1 N pz 102 -2.209591 4 N px
43 -1.828956 2 C s 129 1.626255 6 H s
45 -1.557056 2 C py 119 -1.512621 5 H s
140 -1.342257 7 H s 130 1.325192 6 H s
44 1.232175 2 C px 103 1.148348 4 N py
Vector 30 Occ=0.000000D+00 E= 1.452509D-01
MO Center= -7.7D-01, 1.6D-01, -8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.800408 4 N px 15 2.568924 1 N px
130 2.471476 6 H s 140 -1.914315 7 H s
14 -1.817465 1 N s 17 -1.508535 1 N pz
44 -1.405002 2 C px 119 1.094524 5 H s
97 -1.005808 4 N s 101 0.981573 4 N s
Vector 31 Occ=0.000000D+00 E= 1.548449D-01
MO Center= -8.1D-02, 1.5D-01, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.540947 7 H s 150 -2.422812 8 H s
120 -2.051492 5 H s 14 1.769890 1 N s
104 1.599089 4 N pz 72 -1.560996 3 O s
130 1.332444 6 H s 17 1.246674 1 N pz
10 -1.161416 1 N s 43 -1.008677 2 C s
Vector 32 Occ=0.000000D+00 E= 1.708218D-01
MO Center= -7.3D-01, 2.0D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.344875 6 H s 120 3.213768 5 H s
140 3.187421 7 H s 150 -2.759472 8 H s
102 2.616352 4 N px 17 -2.012724 1 N pz
14 1.588118 1 N s 10 -1.101887 1 N s
97 1.018650 4 N s 104 0.970319 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.932873D-01
MO Center= -4.5D-01, 5.7D-02, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.896231 4 N s 14 -4.265313 1 N s
129 3.682298 6 H s 139 -3.175223 7 H s
44 2.221706 2 C px 130 1.930796 6 H s
17 1.831712 1 N pz 16 -1.791980 1 N py
104 -1.625273 4 N pz 119 1.590711 5 H s
Vector 34 Occ=0.000000D+00 E= 2.066123D-01
MO Center= -4.5D-01, -4.9D-01, 1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.792923 1 N pz 119 -3.618987 5 H s
129 3.439177 6 H s 139 2.454201 7 H s
104 1.821136 4 N pz 45 1.157400 2 C py
120 -1.161092 5 H s 16 -1.094910 1 N py
44 -1.089478 2 C px 97 -1.087593 4 N s
Vector 35 Occ=0.000000D+00 E= 2.334893D-01
MO Center= 4.4D-01, 6.4D-01, -7.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.864740 2 C s 101 -6.742137 4 N s
14 -5.814123 1 N s 39 5.433758 2 C s
149 5.199063 8 H s 102 -4.251008 4 N px
17 3.656446 1 N pz 104 -3.189971 4 N pz
72 -2.614402 3 O s 129 2.451694 6 H s
Vector 36 Occ=0.000000D+00 E= 2.406914D-01
MO Center= -7.7D-02, -4.7D-01, -4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.071550 2 C s 101 -11.996098 4 N s
14 -11.528289 1 N s 39 3.950826 2 C s
102 3.408155 4 N px 119 3.323401 5 H s
139 3.239137 7 H s 46 -2.944439 2 C pz
17 -1.740723 1 N pz 129 1.604550 6 H s
Vector 37 Occ=0.000000D+00 E= 2.511005D-01
MO Center= 7.0D-02, -1.2D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.481898 1 N s 101 -9.941737 4 N s
44 5.295109 2 C px 15 4.688081 1 N px
104 -3.690421 4 N pz 46 -2.717422 2 C pz
102 2.427956 4 N px 120 2.364211 5 H s
10 -2.241182 1 N s 150 -2.219927 8 H s
Vector 38 Occ=0.000000D+00 E= 2.762817D-01
MO Center= 6.8D-01, -2.7D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.185030 2 C s 39 5.087084 2 C s
46 -4.542530 2 C pz 102 3.805419 4 N px
75 3.600552 3 O pz 101 -3.374027 4 N s
14 -3.229410 1 N s 44 -2.904215 2 C px
139 2.876981 7 H s 72 -2.611467 3 O s
Vector 39 Occ=0.000000D+00 E= 2.857269D-01
MO Center= 5.3D-01, 5.4D-02, 8.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.729612 4 N px 45 2.393885 2 C py
149 -2.232981 8 H s 74 -2.206985 3 O py
43 2.158169 2 C s 139 1.931743 7 H s
17 -1.847558 1 N pz 101 -1.725063 4 N s
119 1.635934 5 H s 44 -1.328775 2 C px
Vector 40 Occ=0.000000D+00 E= 2.915960D-01
MO Center= -1.1D-01, 3.4D-03, -9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.833367 2 C s 14 4.759153 1 N s
101 4.629939 4 N s 46 2.466133 2 C pz
119 -1.730742 5 H s 10 1.529349 1 N s
139 -1.411562 7 H s 97 1.347143 4 N s
44 1.325328 2 C px 120 -1.321275 5 H s
Vector 41 Occ=0.000000D+00 E= 3.240219D-01
MO Center= 4.4D-01, -1.3D-01, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.187757 1 N s 101 -10.058882 4 N s
44 8.218866 2 C px 46 -4.481497 2 C pz
73 -2.795253 3 O px 120 2.582103 5 H s
150 -2.558539 8 H s 40 2.406829 2 C px
119 -2.100540 5 H s 149 1.851398 8 H s
Vector 42 Occ=0.000000D+00 E= 3.470678D-01
MO Center= 3.2D-01, 1.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.419168 3 O s 14 -5.170156 1 N s
101 -4.768289 4 N s 104 -4.151047 4 N pz
43 3.904579 2 C s 102 -3.772933 4 N px
149 3.587090 8 H s 139 -3.400143 7 H s
39 -3.359052 2 C s 46 -2.910727 2 C pz
Vector 43 Occ=0.000000D+00 E= 3.993165D-01
MO Center= -1.2D-01, 1.1D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.511376 1 N s 72 -3.200826 3 O s
139 1.977662 7 H s 129 -1.963748 6 H s
44 1.940743 2 C px 42 1.884181 2 C pz
75 1.185573 3 O pz 130 1.082135 6 H s
15 1.071873 1 N px 100 1.016999 4 N pz
Vector 44 Occ=0.000000D+00 E= 4.334177D-01
MO Center= 1.9D-01, 6.6D-02, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.288919 4 N px 149 -5.030467 8 H s
139 4.813493 7 H s 72 3.384924 3 O s
42 -2.753512 2 C pz 46 -2.706732 2 C pz
101 -2.541913 4 N s 104 2.179670 4 N pz
119 -2.107265 5 H s 40 -1.844047 2 C px
Vector 45 Occ=0.000000D+00 E= 4.926617D-01
MO Center= 4.6D-02, 1.0D-01, -8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.744109 2 C s 43 3.747122 2 C s
35 -2.790350 2 C s 72 -2.759288 3 O s
139 -2.058943 7 H s 149 -1.928343 8 H s
104 -1.761867 4 N pz 56 -1.614847 2 C dyy
58 -1.466422 2 C dzz 53 -1.409852 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.027522D-01
MO Center= -6.7D-01, 1.7D-01, -6.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.986471 7 H s 39 3.482802 2 C s
129 -3.105291 6 H s 44 -2.860176 2 C px
104 2.747357 4 N pz 15 -2.600962 1 N px
40 -1.910085 2 C px 119 -1.907271 5 H s
43 1.819505 2 C s 14 -1.491179 1 N s
center of mass
--------------
x = 0.03319537 y = -0.00268605 z = 0.08473654
moments of inertia (a.u.)
------------------
163.400912444281 -2.008915963443 6.498500128244
-2.008915963443 332.542304401879 12.030267512543
6.498500128244 12.030267512543 172.072919829487
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.745257 -0.106807 -0.106807 -0.531644
1 0 1 0 0.339526 -0.055070 -0.055070 0.449666
1 0 0 1 -1.452671 -0.657399 -0.657399 -0.137874
2 2 0 0 -14.551455 -58.198659 -58.198659 101.845862
2 1 1 0 -1.227720 -0.520915 -0.520915 -0.185890
2 1 0 1 -2.594532 2.575653 2.575653 -7.745838
2 0 2 0 -19.528857 -10.242846 -10.242846 0.956836
2 0 1 1 0.057555 3.336794 3.336794 -6.616032
2 0 0 2 -16.975371 -54.838470 -54.838470 92.701568
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.494532 -0.107401 0.099194 0.002461 -0.000743 0.004111
2 C 0.116164 -0.010520 0.222326 -0.000083 -0.000460 0.001668
3 O 1.255940 -0.143893 2.214910 -0.000935 0.000174 -0.000865
4 N 1.325118 0.192256 -2.066149 -0.002832 -0.002004 -0.003550
5 H -3.343458 0.216829 1.767698 0.000214 0.000301 -0.000441
6 H -3.398186 0.612254 -1.421140 -0.002316 0.000691 -0.003258
7 H 0.428794 0.129653 -3.727619 0.001415 0.001508 0.002166
8 H 3.222603 0.111210 -2.041362 0.002075 0.000534 0.000168
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.04 |
----------------------------------------
| WALL | 0.04 | 33.05 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -225.35815457 -8.6D-05 0.00411 0.00186 0.00833 0.02957 910.6
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 910.4
Time prior to 1st pass: 910.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3580026567 -3.49D+02 3.88D-04 2.02D-03 921.6
d= 0,ls=0.0,diis 2 -225.3582658675 -2.63D-04 6.12D-05 6.03D-05 932.6
d= 0,ls=0.0,diis 3 -225.3582620691 3.80D-06 3.58D-05 1.08D-04 943.7
d= 0,ls=0.0,diis 4 -225.3582714035 -9.33D-06 1.14D-05 8.47D-06 954.7
d= 0,ls=0.0,diis 5 -225.3582721250 -7.22D-07 2.68D-06 8.45D-07 965.6
Total DFT energy = -225.358272124973
One electron energy = -551.343667355025
Coulomb energy = 231.658593109206
Exchange-Corr. energy = -29.385567229105
Nuclear repulsion energy = 123.712369349952
Numeric. integr. density = 32.000001421106
Total iterative time = 55.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030607D+01
MO Center= 6.1D-02, -4.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.453155 2 C s
Vector 5 Occ=2.000000D+00 E=-1.050849D+00
MO Center= 3.1D-01, -3.2D-02, 5.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400148 3 O s 35 0.271504 2 C s
68 0.254159 3 O s 93 0.155871 4 N s
6 0.151643 1 N s
Vector 6 Occ=2.000000D+00 E=-9.275232D-01
MO Center= -6.8D-02, 3.0D-02, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.304799 4 N s 6 0.288838 1 N s
64 -0.285714 3 O s 68 -0.199345 3 O s
97 0.156998 4 N s
Vector 7 Occ=2.000000D+00 E=-8.903064D-01
MO Center= -3.0D-01, 6.0D-02, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.364188 1 N s 93 -0.354862 4 N s
97 -0.187224 4 N s 10 0.183711 1 N s
Vector 8 Occ=2.000000D+00 E=-6.256826D-01
MO Center= -1.3D-01, 4.9D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318528 2 C s 7 0.180760 1 N px
96 0.161454 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.630427D-01
MO Center= -5.8D-02, 6.2D-02, -6.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.231232 4 N pz 138 -0.184197 7 H s
36 0.175993 2 C px 92 0.160935 4 N pz
7 -0.157734 1 N px
Vector 10 Occ=2.000000D+00 E=-5.497733D-01
MO Center= -4.9D-01, 6.3D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227252 1 N pz 128 -0.175388 6 H s
94 0.165765 4 N px 5 0.161909 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.833753D-01
MO Center= -3.2D-01, 4.7D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.223565 4 N px 9 -0.193964 1 N pz
118 -0.183960 5 H s 148 0.170002 8 H s
7 0.157351 1 N px 90 0.155991 4 N px
Vector 12 Occ=2.000000D+00 E=-4.334936D-01
MO Center= 7.2D-02, -2.4D-02, 1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250982 2 C py 66 0.195283 3 O py
33 0.168327 2 C py 95 0.167978 4 N py
70 0.161102 3 O py 8 0.157288 1 N py
Vector 13 Occ=2.000000D+00 E=-4.213091D-01
MO Center= 5.6D-01, -5.0D-02, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304272 3 O s 67 0.290040 3 O pz
64 0.228172 3 O s 63 0.207416 3 O pz
71 0.190850 3 O pz 38 -0.183581 2 C pz
65 0.157792 3 O px
Vector 14 Occ=2.000000D+00 E=-2.882426D-01
MO Center= -5.5D-01, -5.8D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.320061 1 N py 12 0.289064 1 N py
95 -0.232006 4 N py 4 0.217201 1 N py
99 -0.215326 4 N py 91 -0.154874 4 N py
Vector 15 Occ=2.000000D+00 E=-2.799057D-01
MO Center= 5.8D-01, 2.5D-02, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.293079 3 O py 95 -0.267610 4 N py
99 -0.257049 4 N py 70 0.255730 3 O py
62 0.200258 3 O py 91 -0.179627 4 N py
Vector 16 Occ=2.000000D+00 E=-2.698460D-01
MO Center= 3.6D-01, -6.7D-02, 8.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.321355 3 O px 69 0.288956 3 O px
61 0.222339 3 O px 67 -0.187460 3 O pz
71 -0.166240 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.666782D-02
MO Center= -8.9D-01, 3.2D-01, -1.7D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.854192 6 H s 140 -0.856397 7 H s
43 0.817056 2 C s 101 0.419287 4 N s
14 0.408439 1 N s 97 0.316738 4 N s
150 -0.309302 8 H s 10 0.298123 1 N s
129 -0.291350 6 H s 139 -0.292789 7 H s
Vector 18 Occ=0.000000D+00 E= 3.558565D-03
MO Center= -5.3D-01, 2.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.205208 8 H s 120 -1.165247 5 H s
130 -1.154557 6 H s 140 1.102504 7 H s
44 -1.074629 2 C px 46 0.616386 2 C pz
15 -0.458236 1 N px 104 0.364878 4 N pz
129 -0.253883 6 H s 119 -0.225511 5 H s
Vector 19 Occ=0.000000D+00 E= 2.042466D-02
MO Center= -6.8D-02, 1.7D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.734654 8 H s 120 1.544348 5 H s
140 -1.550918 7 H s 130 -1.230775 6 H s
43 0.927171 2 C s 14 -0.670208 1 N s
101 -0.646816 4 N s 104 -0.612587 4 N pz
102 -0.545316 4 N px 139 -0.508378 7 H s
Vector 20 Occ=0.000000D+00 E= 3.607469D-02
MO Center= -7.8D-02, -5.6D-02, 2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.079493 5 H s 150 -0.974465 8 H s
130 -0.953070 6 H s 140 0.932330 7 H s
41 0.623229 2 C py 17 -0.486693 1 N pz
102 0.431254 4 N px 129 -0.422471 6 H s
139 0.360257 7 H s 37 0.327898 2 C py
Vector 21 Occ=0.000000D+00 E= 4.481384D-02
MO Center= -5.3D-01, 1.9D-01, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.823916 6 H s 140 -2.656283 7 H s
120 -2.174011 5 H s 150 2.012426 8 H s
102 -1.009553 4 N px 17 0.871103 1 N pz
101 0.821911 4 N s 14 -0.813779 1 N s
149 0.493672 8 H s 139 -0.484440 7 H s
Vector 22 Occ=0.000000D+00 E= 6.607838D-02
MO Center= 1.7D-02, 6.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.655374 2 C s 101 -2.385488 4 N s
72 -2.294394 3 O s 14 -2.212575 1 N s
150 -1.133115 8 H s 120 -1.015856 5 H s
39 0.751453 2 C s 10 0.616528 1 N s
130 -0.570051 6 H s 45 0.555330 2 C py
Vector 23 Occ=0.000000D+00 E= 7.119142D-02
MO Center= 4.8D-02, -6.0D-01, 5.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.852550 2 C py 43 1.791907 2 C s
14 -1.084868 1 N s 120 -0.585067 5 H s
15 -0.534966 1 N px 74 0.528321 3 O py
72 -0.521032 3 O s 44 -0.503296 2 C px
16 0.436421 1 N py 103 0.390333 4 N py
Vector 24 Occ=0.000000D+00 E= 8.854029D-02
MO Center= 4.0D-01, -6.0D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.026450 2 C s 46 -4.519871 2 C pz
14 -3.746347 1 N s 101 -3.606997 4 N s
44 -2.888262 2 C px 72 1.934794 3 O s
130 -1.820876 6 H s 140 -1.637090 7 H s
102 1.544240 4 N px 15 -1.053045 1 N px
Vector 25 Occ=0.000000D+00 E= 1.110609D-01
MO Center= -3.7D-01, 1.0D-01, -1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.279095 4 N s 39 1.948820 2 C s
149 -1.836726 8 H s 119 -1.428231 5 H s
46 1.363922 2 C pz 72 -1.352845 3 O s
120 -1.344919 5 H s 139 -1.347536 7 H s
97 1.194181 4 N s 140 1.192036 7 H s
Vector 26 Occ=0.000000D+00 E= 1.148575D-01
MO Center= -5.4D-02, -5.8D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.276651 2 C px 14 5.931670 1 N s
101 -5.434645 4 N s 46 -4.103207 2 C pz
150 -3.674895 8 H s 120 3.319859 5 H s
104 -1.478115 4 N pz 119 -1.028969 5 H s
17 0.934791 1 N pz 15 0.818156 1 N px
Vector 27 Occ=0.000000D+00 E= 1.268740D-01
MO Center= -4.1D-01, 9.3D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.520435 1 N s 43 -1.533364 2 C s
101 1.517328 4 N s 16 1.492816 1 N py
103 -1.172426 4 N py 39 -1.092024 2 C s
46 0.912883 2 C pz 120 -0.606217 5 H s
129 -0.534779 6 H s 139 -0.476189 7 H s
Vector 28 Occ=0.000000D+00 E= 1.328665D-01
MO Center= -7.0D-02, 8.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.487580 2 C s 104 -2.478397 4 N pz
101 2.320231 4 N s 39 2.178246 2 C s
14 2.048701 1 N s 120 -1.725545 5 H s
15 -1.622434 1 N px 150 -1.521716 8 H s
97 -1.342715 4 N s 46 1.328606 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.408040D-01
MO Center= -5.4D-01, -3.1D-03, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.025246 1 N pz 102 -2.389609 4 N px
129 1.643755 6 H s 43 -1.615098 2 C s
45 -1.519414 2 C py 119 -1.503264 5 H s
140 -1.377859 7 H s 130 1.330013 6 H s
44 1.276149 2 C px 46 -1.187039 2 C pz
Vector 30 Occ=0.000000D+00 E= 1.454650D-01
MO Center= -8.7D-01, 1.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.751110 4 N px 15 2.571627 1 N px
130 2.473968 6 H s 140 -1.991767 7 H s
14 -1.859459 1 N s 17 -1.488381 1 N pz
44 -1.414894 2 C px 119 1.035744 5 H s
101 1.027905 4 N s 10 1.021380 1 N s
Vector 31 Occ=0.000000D+00 E= 1.550655D-01
MO Center= 5.1D-05, 1.4D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -2.498978 8 H s 140 2.419289 7 H s
120 -1.949224 5 H s 14 1.650940 1 N s
72 -1.525859 3 O s 104 1.461670 4 N pz
130 1.440535 6 H s 17 1.233226 1 N pz
10 -1.141632 1 N s 43 -0.983666 2 C s
Vector 32 Occ=0.000000D+00 E= 1.712766D-01
MO Center= -7.6D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.361808 6 H s 120 3.238702 5 H s
140 3.064429 7 H s 150 -2.709557 8 H s
102 2.426995 4 N px 17 -2.027580 1 N pz
14 1.563920 1 N s 10 -1.058138 1 N s
97 0.996166 4 N s 101 -0.915372 4 N s
Vector 33 Occ=0.000000D+00 E= 1.933304D-01
MO Center= -4.2D-01, 6.1D-02, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.976603 4 N s 14 -4.412735 1 N s
129 3.668834 6 H s 139 -3.287236 7 H s
44 2.193618 2 C px 130 1.873753 6 H s
16 -1.826829 1 N py 17 1.799553 1 N pz
104 -1.703436 4 N pz 140 -1.571504 7 H s
Vector 34 Occ=0.000000D+00 E= 2.064954D-01
MO Center= -4.7D-01, -5.1D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.825632 1 N pz 119 -3.682826 5 H s
129 3.494326 6 H s 139 2.312822 7 H s
104 1.904057 4 N pz 43 -1.287028 2 C s
120 -1.167112 5 H s 44 -1.128964 2 C px
45 1.097025 2 C py 16 -1.065153 1 N py
Vector 35 Occ=0.000000D+00 E= 2.305053D-01
MO Center= 4.9D-01, 6.3D-01, -7.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.783288 2 C s 149 5.381840 8 H s
102 -5.054780 4 N px 39 4.118024 2 C s
101 -4.107870 4 N s 14 -3.948401 1 N s
17 3.602914 1 N pz 104 -2.936918 4 N pz
139 -2.721576 7 H s 72 -2.255129 3 O s
Vector 36 Occ=0.000000D+00 E= 2.398620D-01
MO Center= -1.1D-01, -3.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.699791 2 C s 101 -13.274022 4 N s
14 -12.177241 1 N s 39 5.019341 2 C s
46 -3.468940 2 C pz 119 2.852396 5 H s
139 2.855334 7 H s 102 2.707999 4 N px
129 2.194410 6 H s 15 -1.542983 1 N px
Vector 37 Occ=0.000000D+00 E= 2.507462D-01
MO Center= 7.4D-02, -1.2D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.552590 1 N s 101 -9.774340 4 N s
44 5.316650 2 C px 15 4.648781 1 N px
104 -3.720033 4 N pz 46 -2.756398 2 C pz
120 2.280826 5 H s 10 -2.202384 1 N s
102 2.189512 4 N px 150 -2.166000 8 H s
Vector 38 Occ=0.000000D+00 E= 2.740996D-01
MO Center= 7.0D-01, -2.2D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.385116 2 C s 43 5.254666 2 C s
46 -4.525131 2 C pz 75 3.790680 3 O pz
102 3.736750 4 N px 14 -3.098057 1 N s
72 -3.094065 3 O s 101 -3.092002 4 N s
44 -2.901137 2 C px 139 2.792389 7 H s
Vector 39 Occ=0.000000D+00 E= 2.855530D-01
MO Center= 5.4D-01, 3.7D-02, 9.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.170402 4 N px 45 2.474237 2 C py
74 -2.285752 3 O py 149 -1.982194 8 H s
17 -1.776998 1 N pz 43 1.729632 2 C s
139 1.565178 7 H s 119 1.448190 5 H s
101 -1.250146 4 N s 130 -1.064720 6 H s
Vector 40 Occ=0.000000D+00 E= 2.907422D-01
MO Center= -1.2D-01, 1.5D-02, -9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.908501 1 N s 39 -4.890735 2 C s
101 4.575287 4 N s 46 2.446122 2 C pz
119 -1.694079 5 H s 10 1.535800 1 N s
139 -1.439446 7 H s 44 1.397050 2 C px
97 1.330433 4 N s 120 -1.264282 5 H s
Vector 41 Occ=0.000000D+00 E= 3.240926D-01
MO Center= 4.4D-01, -1.3D-01, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.064724 1 N s 101 -10.204446 4 N s
44 8.179075 2 C px 46 -4.542805 2 C pz
73 -2.791809 3 O px 120 2.590692 5 H s
150 -2.540022 8 H s 40 2.384507 2 C px
119 -2.073361 5 H s 149 1.889744 8 H s
Vector 42 Occ=0.000000D+00 E= 3.432844D-01
MO Center= 3.4D-01, 1.2D-01, 4.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.210717 3 O s 14 -5.310070 1 N s
101 -4.880753 4 N s 43 4.048137 2 C s
104 -3.867461 4 N pz 149 3.441429 8 H s
102 -3.362517 4 N px 39 -3.221332 2 C s
139 -3.203086 7 H s 46 -2.948389 2 C pz
Vector 43 Occ=0.000000D+00 E= 3.979422D-01
MO Center= -9.2D-02, 8.7D-02, -7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.327641 1 N s 72 -2.405060 3 O s
139 2.012270 7 H s 44 1.929333 2 C px
129 -1.888564 6 H s 42 1.550085 2 C pz
100 1.070436 4 N pz 101 -1.047714 4 N s
130 1.036741 6 H s 75 1.016971 3 O pz
Vector 44 Occ=0.000000D+00 E= 4.280816D-01
MO Center= 1.7D-01, 4.9D-02, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.463648 8 H s 102 4.430082 4 N px
72 4.228152 3 O s 139 4.143519 7 H s
42 -2.979695 2 C pz 46 -2.673546 2 C pz
101 -2.416620 4 N s 119 -2.271753 5 H s
40 -1.930227 2 C px 129 1.730288 6 H s
Vector 45 Occ=0.000000D+00 E= 4.917605D-01
MO Center= 2.6D-01, 7.7D-02, -9.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.285789 2 C s 43 3.588161 2 C s
35 -2.677129 2 C s 72 -2.552015 3 O s
139 -2.515498 7 H s 104 -2.071218 4 N pz
149 -2.007058 8 H s 56 -1.551248 2 C dyy
58 -1.406618 2 C dzz 53 -1.347520 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.008582D-01
MO Center= -8.9D-01, 1.8D-01, -4.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.103488 2 C s 139 3.497202 7 H s
129 -3.124016 6 H s 44 -2.778854 2 C px
15 -2.758193 1 N px 43 2.409750 2 C s
104 2.300294 4 N pz 119 -1.916469 5 H s
14 -1.861669 1 N s 40 -1.852132 2 C px
center of mass
--------------
x = 0.03405794 y = 0.00399260 z = 0.08520113
moments of inertia (a.u.)
------------------
163.505236250960 -2.371206822413 6.366894316041
-2.371206822413 332.853730376292 13.252710789651
6.366894316041 13.252710789651 172.730733884970
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.748264 -0.120360 -0.120360 -0.507545
1 0 1 0 0.312035 -0.160998 -0.160998 0.634030
1 0 0 1 -1.456067 -0.665685 -0.665685 -0.124698
2 2 0 0 -14.566129 -58.300599 -58.300599 102.035069
2 1 1 0 -1.265994 -0.628246 -0.628246 -0.009502
2 1 0 1 -2.604054 2.535505 2.535505 -7.675064
2 0 2 0 -19.548466 -10.306796 -10.306796 1.065126
2 0 1 1 0.165563 3.664806 3.664806 -7.164050
2 0 0 2 -16.977328 -54.816426 -54.816426 92.655525
Line search:
step= 1.00 grad=-2.1D-04 hess= 9.5D-05 energy= -225.358272 mode=downhill
new step= 1.12 predicted energy= -225.358274
--------
Step 7
--------
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 -1.32201018 -0.05489353 0.05125926
2 C 6.0000 0.06149641 -0.00465121 0.11634524
3 O 8.0000 0.66604707 -0.08082806 1.17306439
4 N 7.0000 0.70387417 0.12272958 -1.09088547
5 H 1.0000 -1.77047016 0.11362806 0.93520027
6 H 1.0000 -1.79447875 0.32309925 -0.75042025
7 H 1.0000 0.22446085 0.05667580 -1.97563984
8 H 1.0000 1.70305085 0.05362285 -1.07948485
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7000781801
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5046217236 0.6563899558 -0.1230996482
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 966.2
Time prior to 1st pass: 966.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3582688231 -3.49D+02 4.52D-05 2.97D-05 977.4
d= 0,ls=0.0,diis 2 -225.3582726992 -3.88D-06 6.58D-06 8.41D-07 988.7
d= 0,ls=0.0,diis 3 -225.3582726695 2.97D-08 3.19D-06 1.24D-06 999.9
Total DFT energy = -225.358272669498
One electron energy = -551.319612392839
Coulomb energy = 231.646401546758
Exchange-Corr. energy = -29.385140003485
Nuclear repulsion energy = 123.700078180068
Numeric. integr. density = 32.000001457580
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030614D+01
MO Center= 6.1D-02, -4.7D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.453156 2 C s
Vector 5 Occ=2.000000D+00 E=-1.050720D+00
MO Center= 3.1D-01, -3.2D-02, 5.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.399996 3 O s 35 0.271575 2 C s
68 0.254013 3 O s 93 0.156076 4 N s
6 0.151820 1 N s
Vector 6 Occ=2.000000D+00 E=-9.275069D-01
MO Center= -7.0D-02, 3.1D-02, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.304178 4 N s 6 0.289243 1 N s
64 -0.286025 3 O s 68 -0.199563 3 O s
97 0.156630 4 N s
Vector 7 Occ=2.000000D+00 E=-8.903686D-01
MO Center= -3.0D-01, 6.0D-02, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363820 1 N s 93 -0.355240 4 N s
97 -0.187307 4 N s 10 0.183579 1 N s
Vector 8 Occ=2.000000D+00 E=-6.256729D-01
MO Center= -1.3D-01, 5.0D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318553 2 C s 7 0.180935 1 N px
96 0.160936 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.629179D-01
MO Center= -7.1D-02, 6.2D-02, -6.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.230636 4 N pz 138 -0.182952 7 H s
36 0.176278 2 C px 92 0.160452 4 N pz
7 -0.158149 1 N px
Vector 10 Occ=2.000000D+00 E=-5.498621D-01
MO Center= -4.8D-01, 6.3D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226466 1 N pz 128 -0.174165 6 H s
94 0.166291 4 N px 5 0.161380 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.834936D-01
MO Center= -3.2D-01, 4.7D-02, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.223703 4 N px 9 -0.193734 1 N pz
118 -0.183858 5 H s 148 0.170076 8 H s
7 0.157444 1 N px 90 0.156096 4 N px
Vector 12 Occ=2.000000D+00 E=-4.334205D-01
MO Center= 7.1D-02, -2.3D-02, 1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.251036 2 C py 66 0.195149 3 O py
33 0.168360 2 C py 95 0.168157 4 N py
70 0.161016 3 O py 8 0.157345 1 N py
Vector 13 Occ=2.000000D+00 E=-4.212678D-01
MO Center= 5.6D-01, -5.1D-02, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304511 3 O s 67 0.290068 3 O pz
64 0.228277 3 O s 63 0.207421 3 O pz
71 0.190849 3 O pz 38 -0.183841 2 C pz
65 0.158030 3 O px
Vector 14 Occ=2.000000D+00 E=-2.882835D-01
MO Center= -5.5D-01, -5.6D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.320130 1 N py 12 0.289141 1 N py
95 -0.233294 4 N py 4 0.217244 1 N py
99 -0.216505 4 N py 91 -0.155763 4 N py
Vector 15 Occ=2.000000D+00 E=-2.799472D-01
MO Center= 5.8D-01, 2.5D-02, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.293467 3 O py 95 -0.265840 4 N py
70 0.256113 3 O py 99 -0.255364 4 N py
62 0.200532 3 O py 91 -0.178472 4 N py
Vector 16 Occ=2.000000D+00 E=-2.698063D-01
MO Center= 3.6D-01, -6.7D-02, 8.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.321329 3 O px 69 0.288923 3 O px
61 0.222325 3 O px 67 -0.187666 3 O pz
71 -0.166429 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.667940D-02
MO Center= -8.9D-01, 3.1D-01, -1.7D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.857899 7 H s 130 -0.852487 6 H s
43 0.817024 2 C s 101 0.419926 4 N s
14 0.407508 1 N s 97 0.317055 4 N s
150 -0.309362 8 H s 10 0.297519 1 N s
139 -0.293180 7 H s 129 -0.290178 6 H s
Vector 18 Occ=0.000000D+00 E= 3.532507D-03
MO Center= -5.4D-01, 2.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.201311 8 H s 120 -1.166900 5 H s
130 -1.154507 6 H s 140 1.103482 7 H s
44 -1.074186 2 C px 46 0.616619 2 C pz
15 -0.458291 1 N px 104 0.365609 4 N pz
129 -0.253793 6 H s 119 -0.226400 5 H s
Vector 19 Occ=0.000000D+00 E= 2.042551D-02
MO Center= -6.0D-02, 1.6D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.738520 8 H s 120 1.540240 5 H s
140 -1.547282 7 H s 130 -1.233586 6 H s
43 0.927764 2 C s 14 -0.671986 1 N s
101 -0.646663 4 N s 104 -0.609352 4 N pz
102 -0.543013 4 N px 139 -0.505653 7 H s
Vector 20 Occ=0.000000D+00 E= 3.599091D-02
MO Center= -8.1D-02, -5.4D-02, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.077348 5 H s 150 -0.963209 8 H s
130 -0.943715 6 H s 140 0.914833 7 H s
41 0.623709 2 C py 17 -0.483284 1 N pz
102 0.422219 4 N px 129 -0.420489 6 H s
139 0.358419 7 H s 37 0.328469 2 C py
Vector 21 Occ=0.000000D+00 E= 4.479336D-02
MO Center= -5.3D-01, 1.9D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.828563 6 H s 140 -2.656133 7 H s
120 -2.175055 5 H s 150 2.015904 8 H s
102 -1.006746 4 N px 17 0.871303 1 N pz
101 0.822862 4 N s 14 -0.812780 1 N s
149 0.491699 8 H s 139 -0.481474 7 H s
Vector 22 Occ=0.000000D+00 E= 6.610069D-02
MO Center= 1.8D-02, 6.4D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.672629 2 C s 101 -2.391351 4 N s
72 -2.296728 3 O s 14 -2.221005 1 N s
150 -1.132369 8 H s 120 -1.019965 5 H s
39 0.751670 2 C s 10 0.615401 1 N s
130 -0.569358 6 H s 97 0.552948 4 N s
Vector 23 Occ=0.000000D+00 E= 7.112757D-02
MO Center= 4.6D-02, -5.8D-01, 5.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.856895 2 C py 43 1.732298 2 C s
14 -1.072135 1 N s 120 -0.580951 5 H s
15 -0.535505 1 N px 74 0.529090 3 O py
44 -0.512653 2 C px 72 -0.501136 3 O s
16 0.437711 1 N py 103 0.389920 4 N py
Vector 24 Occ=0.000000D+00 E= 8.853448D-02
MO Center= 4.0D-01, -6.0D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.025890 2 C s 46 -4.520565 2 C pz
14 -3.741914 1 N s 101 -3.606190 4 N s
44 -2.884830 2 C px 72 1.934478 3 O s
130 -1.820594 6 H s 140 -1.635873 7 H s
102 1.542893 4 N px 15 -1.053796 1 N px
Vector 25 Occ=0.000000D+00 E= 1.109915D-01
MO Center= -3.7D-01, 9.9D-02, -1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.293913 4 N s 39 1.947647 2 C s
149 -1.831184 8 H s 119 -1.425616 5 H s
46 1.377543 2 C pz 72 -1.354324 3 O s
120 -1.354873 5 H s 139 -1.351665 7 H s
140 1.200359 7 H s 97 1.194000 4 N s
Vector 26 Occ=0.000000D+00 E= 1.148585D-01
MO Center= -5.7D-02, -6.0D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.272289 2 C px 14 5.936940 1 N s
101 -5.420945 4 N s 46 -4.093853 2 C pz
150 -3.676584 8 H s 120 3.313977 5 H s
104 -1.474171 4 N pz 119 -1.035824 5 H s
17 0.935276 1 N pz 15 0.815291 1 N px
Vector 27 Occ=0.000000D+00 E= 1.268619D-01
MO Center= -4.1D-01, 9.6D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.505368 1 N s 43 -1.554342 2 C s
101 1.552571 4 N s 16 1.491241 1 N py
103 -1.177042 4 N py 39 -1.108067 2 C s
46 0.927550 2 C pz 120 -0.613676 5 H s
129 -0.534401 6 H s 139 -0.482055 7 H s
Vector 28 Occ=0.000000D+00 E= 1.328589D-01
MO Center= -6.8D-02, 8.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.488326 2 C s 104 -2.476463 4 N pz
101 2.322252 4 N s 39 2.176348 2 C s
14 2.045007 1 N s 120 -1.730386 5 H s
15 -1.620535 1 N px 150 -1.520176 8 H s
97 -1.345746 4 N s 46 1.332279 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.406831D-01
MO Center= -5.4D-01, -1.7D-03, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.029639 1 N pz 102 -2.406837 4 N px
129 1.646061 6 H s 43 -1.588984 2 C s
45 -1.514930 2 C py 119 -1.501200 5 H s
140 -1.379532 7 H s 130 1.329820 6 H s
44 1.281922 2 C px 46 -1.195228 2 C pz
Vector 30 Occ=0.000000D+00 E= 1.454878D-01
MO Center= -8.8D-01, 1.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.744287 4 N px 15 2.570130 1 N px
130 2.473785 6 H s 140 -2.002179 7 H s
14 -1.864867 1 N s 17 -1.486433 1 N pz
44 -1.417654 2 C px 101 1.036327 4 N s
10 1.030622 1 N s 119 1.027863 5 H s
Vector 31 Occ=0.000000D+00 E= 1.550890D-01
MO Center= 9.5D-03, 1.4D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -2.508001 8 H s 140 2.402357 7 H s
120 -1.937085 5 H s 14 1.634642 1 N s
72 -1.521109 3 O s 130 1.455152 6 H s
104 1.443246 4 N pz 17 1.230021 1 N pz
10 -1.138727 1 N s 43 -0.979108 2 C s
Vector 32 Occ=0.000000D+00 E= 1.713230D-01
MO Center= -7.6D-01, 2.0D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.363651 6 H s 120 3.241494 5 H s
140 3.049649 7 H s 150 -2.704649 8 H s
102 2.403755 4 N px 17 -2.030471 1 N pz
14 1.559845 1 N s 10 -1.053074 1 N s
97 0.992872 4 N s 101 -0.919264 4 N s
Vector 33 Occ=0.000000D+00 E= 1.933311D-01
MO Center= -4.1D-01, 6.1D-02, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.984529 4 N s 14 -4.432134 1 N s
129 3.666475 6 H s 139 -3.301838 7 H s
44 2.189724 2 C px 130 1.866710 6 H s
16 -1.831782 1 N py 17 1.796399 1 N pz
104 -1.714356 4 N pz 140 -1.578499 7 H s
Vector 34 Occ=0.000000D+00 E= 2.064738D-01
MO Center= -4.7D-01, -5.1D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.828903 1 N pz 119 -3.689941 5 H s
129 3.500820 6 H s 139 2.295722 7 H s
104 1.914513 4 N pz 43 -1.329384 2 C s
120 -1.167499 5 H s 44 -1.133615 2 C px
45 1.089635 2 C py 16 -1.061521 1 N py
Vector 35 Occ=0.000000D+00 E= 2.300849D-01
MO Center= 4.9D-01, 6.3D-01, -7.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.463664 2 C s 149 5.391306 8 H s
102 -5.122633 4 N px 39 3.964873 2 C s
101 -3.847329 4 N s 14 -3.755601 1 N s
17 3.574007 1 N pz 104 -2.904782 4 N pz
139 -2.769047 7 H s 119 -2.274646 5 H s
Vector 36 Occ=0.000000D+00 E= 2.397924D-01
MO Center= -1.1D-01, -2.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.827813 2 C s 101 -13.359133 4 N s
14 -12.234561 1 N s 39 5.107854 2 C s
46 -3.505990 2 C pz 119 2.797771 5 H s
139 2.811677 7 H s 102 2.627834 4 N px
129 2.248259 6 H s 15 -1.563448 1 N px
Vector 37 Occ=0.000000D+00 E= 2.507050D-01
MO Center= 7.5D-02, -1.2D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.550817 1 N s 101 -9.762137 4 N s
44 5.318151 2 C px 15 4.641744 1 N px
104 -3.723847 4 N pz 46 -2.759381 2 C pz
120 2.271777 5 H s 10 -2.197931 1 N s
102 2.165160 4 N px 150 -2.160236 8 H s
Vector 38 Occ=0.000000D+00 E= 2.738341D-01
MO Center= 7.0D-01, -2.2D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.417066 2 C s 43 5.256065 2 C s
46 -4.518315 2 C pz 75 3.808293 3 O pz
102 3.714927 4 N px 72 -3.148122 3 O s
14 -3.079001 1 N s 101 -3.056988 4 N s
44 -2.893589 2 C px 139 2.773303 7 H s
Vector 39 Occ=0.000000D+00 E= 2.855338D-01
MO Center= 5.4D-01, 3.5D-02, 9.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.111397 4 N px 45 2.481658 2 C py
74 -2.292759 3 O py 149 -1.954801 8 H s
17 -1.768729 1 N pz 43 1.687613 2 C s
139 1.527775 7 H s 119 1.429277 5 H s
101 -1.205906 4 N s 130 -1.054039 6 H s
Vector 40 Occ=0.000000D+00 E= 2.906268D-01
MO Center= -1.3D-01, 1.7D-02, -9.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.925274 1 N s 39 -4.897038 2 C s
101 4.566763 4 N s 46 2.441560 2 C pz
119 -1.688208 5 H s 10 1.537113 1 N s
139 -1.441033 7 H s 44 1.404110 2 C px
97 1.328682 4 N s 120 -1.256948 5 H s
Vector 41 Occ=0.000000D+00 E= 3.241007D-01
MO Center= 4.4D-01, -1.3D-01, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.046179 1 N s 101 -10.225349 4 N s
44 8.173012 2 C px 46 -4.551766 2 C pz
73 -2.791589 3 O px 120 2.591899 5 H s
150 -2.537075 8 H s 40 2.381465 2 C px
119 -2.069358 5 H s 149 1.895796 8 H s
Vector 42 Occ=0.000000D+00 E= 3.428005D-01
MO Center= 3.4D-01, 1.2D-01, 4.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.177613 3 O s 14 -5.330705 1 N s
101 -4.889332 4 N s 43 4.066071 2 C s
104 -3.827216 4 N pz 149 3.418349 8 H s
102 -3.306668 4 N px 39 -3.199580 2 C s
139 -3.173535 7 H s 46 -2.952148 2 C pz
Vector 43 Occ=0.000000D+00 E= 3.977639D-01
MO Center= -8.8D-02, 8.5D-02, -7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.303248 1 N s 72 -2.305581 3 O s
139 2.012207 7 H s 44 1.927425 2 C px
129 -1.879358 6 H s 42 1.509611 2 C pz
101 -1.083966 4 N s 100 1.075990 4 N pz
130 1.030588 6 H s 75 0.994995 3 O pz
Vector 44 Occ=0.000000D+00 E= 4.274728D-01
MO Center= 1.7D-01, 4.6D-02, -9.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.394172 8 H s 72 4.324528 3 O s
102 4.329367 4 N px 139 4.062685 7 H s
42 -3.002838 2 C pz 46 -2.668698 2 C pz
101 -2.403270 4 N s 119 -2.288715 5 H s
40 -1.937051 2 C px 129 1.744385 6 H s
Vector 45 Occ=0.000000D+00 E= 4.916220D-01
MO Center= 2.8D-01, 7.4D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.209899 2 C s 43 3.561921 2 C s
35 -2.658422 2 C s 139 -2.569038 7 H s
72 -2.521528 3 O s 104 -2.106102 4 N pz
149 -2.017519 8 H s 56 -1.540665 2 C dyy
58 -1.396770 2 C dzz 53 -1.337466 2 C dxx
Vector 46 Occ=0.000000D+00 E= 5.006429D-01
MO Center= -9.2D-01, 1.9D-01, -4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.303235 2 C s 139 3.432747 7 H s
129 -3.123923 6 H s 15 -2.773884 1 N px
44 -2.764122 2 C px 43 2.481438 2 C s
104 2.242982 4 N pz 119 -1.918521 5 H s
14 -1.900047 1 N s 40 -1.842837 2 C px
center of mass
--------------
x = 0.03416256 y = 0.00480259 z = 0.08525748
moments of inertia (a.u.)
------------------
163.520193026042 -2.415353205987 6.350874466278
-2.415353205987 332.891634645943 13.400749207443
6.350874466278 13.400749207443 172.812836061104
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.748447 -0.121912 -0.121912 -0.504622
1 0 1 0 0.308919 -0.173735 -0.173735 0.656390
1 0 0 1 -1.456354 -0.666627 -0.666627 -0.123100
2 2 0 0 -14.567532 -58.312797 -58.312797 102.058062
2 1 1 0 -1.270597 -0.641311 -0.641311 0.012026
2 1 0 1 -2.605028 2.530710 2.530710 -7.666447
2 0 2 0 -19.550804 -10.315201 -10.315201 1.079598
2 0 1 1 0.178336 3.704361 3.704361 -7.230385
2 0 0 2 -16.978080 -54.814026 -54.814026 92.649973
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.498237 -0.103734 0.096866 -0.002533 0.001474 0.000331
2 C 0.116211 -0.008790 0.219861 -0.001135 -0.000827 -0.003054
3 O 1.258646 -0.152743 2.216770 0.001530 0.000190 0.002785
4 N 1.330129 0.231925 -2.061475 0.005163 -0.001900 0.003989
5 H -3.345703 0.214726 1.767272 0.000312 0.000320 -0.000254
6 H -3.391073 0.610569 -1.418089 0.000495 -0.001426 0.000656
7 H 0.424170 0.107102 -3.733418 -0.002572 0.001249 -0.004423
8 H 3.218299 0.101332 -2.039931 -0.001260 0.000921 -0.000029
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.94 |
----------------------------------------
| WALL | 0.04 | 32.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -225.35827267 -1.2D-04 0.00516 0.00214 0.01022 0.03967 1039.5
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1039.3
Time prior to 1st pass: 1039.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3580179190 -3.49D+02 4.45D-04 3.09D-03 1050.4
d= 0,ls=0.0,diis 2 -225.3584300851 -4.12D-04 9.26D-05 1.40D-04 1061.5
d= 0,ls=0.0,diis 3 -225.3584115158 1.86D-05 6.33D-05 3.54D-04 1072.6
d= 0,ls=0.0,diis 4 -225.3584419414 -3.04D-05 1.44D-05 1.33D-05 1083.6
d= 0,ls=0.0,diis 5 -225.3584431622 -1.22D-06 2.57D-06 6.97D-07 1094.7
d= 0,ls=0.0,diis 6 -225.3584432295 -6.73D-08 7.62D-07 4.01D-08 1105.8
Total DFT energy = -225.358443229492
One electron energy = -551.428268602879
Coulomb energy = 231.698803796520
Exchange-Corr. energy = -29.385757977038
Nuclear repulsion energy = 123.756779553905
Numeric. integr. density = 32.000001365245
Total iterative time = 66.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030591D+01
MO Center= 6.2D-02, -2.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565290 2 C s 31 0.453156 2 C s
Vector 5 Occ=2.000000D+00 E=-1.053362D+00
MO Center= 3.2D-01, -3.4D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404292 3 O s 35 0.270908 2 C s
68 0.255205 3 O s 93 0.150066 4 N s
Vector 6 Occ=2.000000D+00 E=-9.279397D-01
MO Center= -8.1D-02, 3.5D-02, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.306015 4 N s 6 0.291750 1 N s
64 -0.279239 3 O s 68 -0.195053 3 O s
97 0.157257 4 N s
Vector 7 Occ=2.000000D+00 E=-8.894061D-01
MO Center= -3.0D-01, 6.4D-02, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363415 1 N s 93 -0.355513 4 N s
97 -0.186746 4 N s 10 0.182913 1 N s
Vector 8 Occ=2.000000D+00 E=-6.243334D-01
MO Center= -1.5D-01, 5.5D-02, -4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319754 2 C s 7 0.182185 1 N px
96 0.163530 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.627794D-01
MO Center= -7.6D-02, 6.6D-02, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.228900 4 N pz 138 -0.181174 7 H s
36 0.176950 2 C px 7 -0.160026 1 N px
92 0.159402 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.482402D-01
MO Center= -4.8D-01, 6.5D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227653 1 N pz 128 -0.173178 6 H s
94 0.167052 4 N px 5 0.161989 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.814298D-01
MO Center= -2.9D-01, 5.2D-02, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.225600 4 N px 9 -0.193021 1 N pz
118 -0.182556 5 H s 148 0.171697 8 H s
90 0.157142 4 N px 7 0.153423 1 N px
Vector 12 Occ=2.000000D+00 E=-4.338819D-01
MO Center= 7.0D-02, -1.7D-02, 1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250000 2 C py 66 0.197802 3 O py
33 0.167976 2 C py 95 0.164971 4 N py
70 0.162881 3 O py 8 0.155857 1 N py
Vector 13 Occ=2.000000D+00 E=-4.230535D-01
MO Center= 5.6D-01, -5.7D-02, 1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.307832 3 O s 67 0.291006 3 O pz
64 0.229590 3 O s 63 0.208362 3 O pz
71 0.190196 3 O pz 38 -0.184166 2 C pz
65 0.158329 3 O px
Vector 14 Occ=2.000000D+00 E=-2.881772D-01
MO Center= -5.8D-01, -5.5D-02, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.322445 1 N py 12 0.291636 1 N py
95 -0.223877 4 N py 4 0.218892 1 N py
99 -0.207081 4 N py
Vector 15 Occ=2.000000D+00 E=-2.818182D-01
MO Center= 5.9D-01, 4.5D-02, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.284372 3 O py 95 -0.269349 4 N py
99 -0.257596 4 N py 70 0.247854 3 O py
62 0.194289 3 O py 91 -0.181234 4 N py
Vector 16 Occ=2.000000D+00 E=-2.708690D-01
MO Center= 3.6D-01, -6.5D-02, 7.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.316486 3 O px 69 0.284009 3 O px
61 0.218887 3 O px 67 -0.185902 3 O pz
71 -0.164588 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.633614D-02
MO Center= -8.9D-01, 2.9D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.850512 6 H s 140 -0.846883 7 H s
43 0.810701 2 C s 101 0.422567 4 N s
14 0.413692 1 N s 150 -0.316981 8 H s
97 0.311123 4 N s 10 0.298974 1 N s
120 -0.293925 5 H s 129 -0.285710 6 H s
Vector 18 Occ=0.000000D+00 E= 3.358122D-03
MO Center= -5.0D-01, 2.2D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.208817 8 H s 120 -1.160204 5 H s
130 -1.138222 6 H s 140 1.089752 7 H s
44 -1.069920 2 C px 46 0.613412 2 C pz
15 -0.461970 1 N px 104 0.370135 4 N pz
129 -0.256190 6 H s 149 0.232962 8 H s
Vector 19 Occ=0.000000D+00 E= 2.054645D-02
MO Center= -1.1D-01, 1.6D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.703489 8 H s 120 1.560702 5 H s
140 -1.542389 7 H s 130 -1.262440 6 H s
43 0.953241 2 C s 14 -0.672205 1 N s
101 -0.649253 4 N s 104 -0.585535 4 N pz
102 -0.498161 4 N px 17 -0.491811 1 N pz
Vector 20 Occ=0.000000D+00 E= 3.612274D-02
MO Center= -9.7D-02, -3.8D-02, 4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.115370 5 H s 150 -0.975294 8 H s
130 -0.948764 6 H s 140 0.922191 7 H s
41 0.612681 2 C py 17 -0.474561 1 N pz
129 -0.418264 6 H s 102 0.387551 4 N px
139 0.374308 7 H s 37 0.325197 2 C py
Vector 21 Occ=0.000000D+00 E= 4.481458D-02
MO Center= -5.0D-01, 1.7D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.784743 6 H s 140 -2.659938 7 H s
120 -2.103311 5 H s 150 1.986355 8 H s
102 -0.953962 4 N px 17 0.832166 1 N pz
101 0.809299 4 N s 14 -0.784768 1 N s
149 0.467626 8 H s 139 -0.430187 7 H s
Vector 22 Occ=0.000000D+00 E= 6.617717D-02
MO Center= 3.7D-02, 4.5D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.748062 2 C s 101 -2.373518 4 N s
72 -2.346825 3 O s 14 -2.251855 1 N s
150 -1.131078 8 H s 120 -1.068215 5 H s
39 0.789417 2 C s 10 0.606141 1 N s
97 0.559067 4 N s 42 0.546716 2 C pz
Vector 23 Occ=0.000000D+00 E= 7.077345D-02
MO Center= 4.5D-02, -4.0D-01, 6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.898035 2 C py 43 -1.192463 2 C s
14 0.965621 1 N s 44 0.576417 2 C px
15 0.545698 1 N px 74 -0.538217 3 O py
120 0.540223 5 H s 16 -0.455602 1 N py
104 -0.425887 4 N pz 103 -0.391525 4 N py
Vector 24 Occ=0.000000D+00 E= 8.841996D-02
MO Center= 3.9D-01, -5.6D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.053726 2 C s 46 -4.549332 2 C pz
14 -3.735431 1 N s 101 -3.664234 4 N s
44 -2.836454 2 C px 72 1.934015 3 O s
130 -1.805253 6 H s 140 -1.684480 7 H s
102 1.481001 4 N px 15 -1.053280 1 N px
Vector 25 Occ=0.000000D+00 E= 1.117738D-01
MO Center= -3.9D-01, 1.0D-01, -1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.156374 4 N s 39 2.037519 2 C s
149 -1.847451 8 H s 119 -1.440690 5 H s
120 -1.359677 5 H s 72 -1.318296 3 O s
139 -1.283934 7 H s 46 1.277243 2 C pz
97 1.197517 4 N s 44 -1.188290 2 C px
Vector 26 Occ=0.000000D+00 E= 1.147321D-01
MO Center= -5.6D-02, -6.8D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.211893 2 C px 14 5.928367 1 N s
101 -5.370079 4 N s 46 -4.052928 2 C pz
150 -3.677513 8 H s 120 3.333720 5 H s
104 -1.370189 4 N pz 119 -0.993932 5 H s
17 0.876846 1 N pz 15 0.834244 1 N px
Vector 27 Occ=0.000000D+00 E= 1.268032D-01
MO Center= -4.0D-01, 1.1D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.484925 1 N s 101 1.893752 4 N s
43 -1.737108 2 C s 16 1.497107 1 N py
39 -1.221966 2 C s 103 -1.218435 4 N py
46 1.042063 2 C pz 120 -0.682354 5 H s
139 -0.582870 7 H s 129 -0.566086 6 H s
Vector 28 Occ=0.000000D+00 E= 1.329769D-01
MO Center= -4.2D-02, 9.3D-02, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.520775 4 N pz 43 2.476477 2 C s
101 2.241199 4 N s 14 2.159513 1 N s
39 2.138273 2 C s 120 -1.684708 5 H s
15 -1.613440 1 N px 150 -1.564104 8 H s
97 -1.343560 4 N s 140 -1.249026 7 H s
Vector 29 Occ=0.000000D+00 E= 1.393308D-01
MO Center= -5.9D-01, 2.0D-02, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.030975 1 N pz 102 -2.497157 4 N px
129 1.641888 6 H s 119 -1.452414 5 H s
45 -1.431202 2 C py 43 -1.422565 2 C s
44 1.368729 2 C px 46 -1.331878 2 C pz
140 -1.321652 7 H s 130 1.272587 6 H s
Vector 30 Occ=0.000000D+00 E= 1.458020D-01
MO Center= -8.2D-01, 1.7D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.640835 4 N px 15 2.546719 1 N px
130 2.534374 6 H s 140 -2.002387 7 H s
14 -1.768820 1 N s 17 -1.423068 1 N pz
44 -1.357907 2 C px 101 1.170644 4 N s
119 1.018052 5 H s 10 1.011336 1 N s
Vector 31 Occ=0.000000D+00 E= 1.551359D-01
MO Center= -1.1D-01, 1.3D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.408739 7 H s 150 -2.376809 8 H s
120 -2.060636 5 H s 14 1.560571 1 N s
72 -1.506213 3 O s 130 1.475243 6 H s
104 1.426295 4 N pz 17 1.321533 1 N pz
10 -1.083813 1 N s 43 -0.916294 2 C s
Vector 32 Occ=0.000000D+00 E= 1.716140D-01
MO Center= -6.7D-01, 1.8D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.293142 6 H s 120 3.102040 5 H s
140 3.103820 7 H s 150 -2.712536 8 H s
102 2.301123 4 N px 17 -1.881439 1 N pz
14 1.537493 1 N s 101 -1.017818 4 N s
10 -0.972249 1 N s 97 0.948071 4 N s
Vector 33 Occ=0.000000D+00 E= 1.941022D-01
MO Center= -4.0D-01, 1.8D-02, -5.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.283864 4 N s 14 -4.649774 1 N s
129 3.848313 6 H s 139 -3.332364 7 H s
17 2.103180 1 N pz 44 1.989948 2 C px
16 -1.957868 1 N py 130 1.834414 6 H s
104 -1.544658 4 N pz 140 -1.459475 7 H s
Vector 34 Occ=0.000000D+00 E= 2.061210D-01
MO Center= -4.8D-01, -4.9D-01, 7.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.783338 1 N pz 119 -3.860953 5 H s
129 3.192467 6 H s 139 2.393461 7 H s
104 1.975851 4 N pz 43 -1.535773 2 C s
120 -1.247630 5 H s 44 -1.238886 2 C px
97 -1.137657 4 N s 39 -1.115694 2 C s
Vector 35 Occ=0.000000D+00 E= 2.243338D-01
MO Center= 4.8D-01, 6.3D-01, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.514036 4 N px 149 -5.231910 8 H s
43 -4.240034 2 C s 139 3.186825 7 H s
17 -3.004404 1 N pz 39 -2.831579 2 C s
104 2.612406 4 N pz 14 2.596195 1 N s
119 2.397717 5 H s 15 1.773635 1 N px
Vector 36 Occ=0.000000D+00 E= 2.397556D-01
MO Center= -1.0D-01, -1.2D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.472431 2 C s 101 -13.925063 4 N s
14 -12.443925 1 N s 39 5.595506 2 C s
46 -3.714543 2 C pz 129 2.573551 6 H s
139 2.510716 7 H s 119 2.405370 5 H s
102 1.963906 4 N px 104 -1.823834 4 N pz
Vector 37 Occ=0.000000D+00 E= 2.503276D-01
MO Center= 7.6D-02, -1.2D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.522310 1 N s 101 -9.440765 4 N s
44 5.254865 2 C px 15 4.592077 1 N px
104 -3.772959 4 N pz 46 -2.733830 2 C pz
120 2.168140 5 H s 10 -2.152868 1 N s
150 -2.066412 8 H s 97 1.957722 4 N s
Vector 38 Occ=0.000000D+00 E= 2.714208D-01
MO Center= 7.1D-01, -1.8D-01, 1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.795640 2 C s 43 5.208253 2 C s
46 -4.416340 2 C pz 75 3.982465 3 O pz
72 -3.727480 3 O s 102 3.450810 4 N px
14 -2.957034 1 N s 101 -2.850044 4 N s
44 -2.826490 2 C px 139 2.749334 7 H s
Vector 39 Occ=0.000000D+00 E= 2.850001D-01
MO Center= 5.7D-01, 2.9D-02, 9.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.581948 2 C py 102 2.581795 4 N px
74 -2.378872 3 O py 17 -1.632096 1 N pz
149 -1.617676 8 H s 139 1.381423 7 H s
43 1.348478 2 C s 119 1.347955 5 H s
101 -1.164603 4 N s 104 0.945735 4 N pz
Vector 40 Occ=0.000000D+00 E= 2.905900D-01
MO Center= -1.4D-01, 2.6D-02, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.867242 2 C s 14 4.799237 1 N s
101 4.504392 4 N s 46 2.350449 2 C pz
10 1.519663 1 N s 119 -1.457746 5 H s
97 1.443409 4 N s 129 -1.295382 6 H s
120 -1.236615 5 H s 139 -1.242103 7 H s
Vector 41 Occ=0.000000D+00 E= 3.235484D-01
MO Center= 4.2D-01, -1.3D-01, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.063148 1 N s 101 -10.235941 4 N s
44 8.149717 2 C px 46 -4.542053 2 C pz
73 -2.796641 3 O px 120 2.585457 5 H s
150 -2.552295 8 H s 40 2.381272 2 C px
119 -2.069446 5 H s 149 1.900746 8 H s
Vector 42 Occ=0.000000D+00 E= 3.373727D-01
MO Center= 3.6D-01, 9.4D-02, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.862568 3 O s 14 -5.563580 1 N s
101 -4.951885 4 N s 43 4.344438 2 C s
104 -3.433950 4 N pz 46 -3.117531 2 C pz
149 3.011898 8 H s 39 -2.929815 2 C s
139 -2.864037 7 H s 102 -2.608674 4 N px
Vector 43 Occ=0.000000D+00 E= 3.961689D-01
MO Center= -7.1D-02, 5.5D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.881561 1 N s 139 2.119103 7 H s
44 1.828995 2 C px 129 -1.727545 6 H s
101 -1.630714 4 N s 72 -1.240971 3 O s
100 1.089450 4 N pz 42 1.043555 2 C pz
40 -1.035062 2 C px 130 0.953197 6 H s
Vector 44 Occ=0.000000D+00 E= 4.242359D-01
MO Center= 1.1D-01, 3.8D-02, 3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.157465 3 O s 149 -3.710302 8 H s
102 3.401588 4 N px 139 3.345823 7 H s
42 -3.228601 2 C pz 46 -2.578378 2 C pz
101 -2.448635 4 N s 119 -2.410614 5 H s
40 -1.959993 2 C px 129 1.926784 6 H s
Vector 45 Occ=0.000000D+00 E= 4.930622D-01
MO Center= 2.3D-01, 6.9D-02, -9.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.956721 2 C s 43 3.901494 2 C s
35 -2.875204 2 C s 72 -2.711068 3 O s
139 -2.280790 7 H s 104 -1.957609 4 N pz
149 -1.955622 8 H s 56 -1.649468 2 C dyy
58 -1.521202 2 C dzz 53 -1.462962 2 C dxx
Vector 46 Occ=0.000000D+00 E= 4.989298D-01
MO Center= -8.3D-01, 1.7D-01, -4.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.505592 2 C s 139 3.197919 7 H s
129 -3.135094 6 H s 15 -2.720943 1 N px
44 -2.654756 2 C px 43 2.152665 2 C s
104 2.119561 4 N pz 40 -1.896858 2 C px
14 -1.816644 1 N s 119 -1.816000 5 H s
Vector 47 Occ=0.000000D+00 E= 5.398825D-01
MO Center= -3.4D-01, -8.7D-02, -6.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.099365 2 C s 14 -9.594419 1 N s
101 -9.490455 4 N s 43 9.024372 2 C s
35 -5.058148 2 C s 97 -4.630948 4 N s
10 -3.871875 1 N s 42 -2.899710 2 C pz
119 2.780114 5 H s 53 -2.716685 2 C dxx
center of mass
--------------
x = 0.03254693 y = 0.01197680 z = 0.08377512
moments of inertia (a.u.)
------------------
163.743334579106 -3.193197667660 6.541356144386
-3.193197667660 332.179301545032 14.831311852209
6.541356144386 14.831311852209 172.579028252260
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.742447 -0.096276 -0.096276 -0.549895
1 0 1 0 0.277298 -0.288567 -0.288567 0.854431
1 0 0 1 -1.429828 -0.632489 -0.632489 -0.164851
2 2 0 0 -14.571055 -58.174633 -58.174633 101.778210
2 1 1 0 -1.347710 -0.861429 -0.861429 0.375148
2 1 0 1 -2.580433 2.603529 2.603529 -7.787491
2 0 2 0 -19.567119 -10.412431 -10.412431 1.257743
2 0 1 1 0.308764 4.091957 4.091957 -7.875150
2 0 0 2 -16.988268 -54.774438 -54.774438 92.560609
Line search:
step= 1.00 grad=-2.9D-04 hess= 1.2D-04 energy= -225.358443 mode=downhill
new step= 1.22 predicted energy= -225.358449
--------
Step 8
--------
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 -1.32009082 -0.05846759 0.05130812
2 C 6.0000 0.06240628 -0.00240579 0.11857000
3 O 8.0000 0.66294049 -0.08523478 1.16980628
4 N 7.0000 0.69994577 0.15089930 -1.09348304
5 H 1.0000 -1.77065303 0.11212895 0.93620807
6 H 1.0000 -1.79569511 0.32647817 -0.75042151
7 H 1.0000 0.22896228 0.04137641 -1.97078707
8 H 1.0000 1.70415440 0.04460808 -1.08176209
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7673360297
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5598979569 0.8981878755 -0.1740755425
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1106.4
Time prior to 1st pass: 1106.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3584278307 -3.49D+02 9.54D-05 1.50D-04 1117.4
d= 0,ls=0.0,diis 2 -225.3584479715 -2.01D-05 2.07D-05 6.94D-06 1128.5
d= 0,ls=0.0,diis 3 -225.3584470550 9.17D-07 1.42D-05 1.75D-05 1139.4
d= 0,ls=0.0,diis 4 -225.3584485581 -1.50D-06 3.15D-06 6.67D-07 1150.6
d= 0,ls=0.0,diis 5 -225.3584486196 -6.15D-08 5.78D-07 3.11D-08 1161.9
Total DFT energy = -225.358448619593
One electron energy = -551.448460397865
Coulomb energy = 231.708410487011
Exchange-Corr. energy = -29.385734738412
Nuclear repulsion energy = 123.767336029673
Numeric. integr. density = 32.000001427468
Total iterative time = 55.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030587D+01
MO Center= 6.2D-02, -2.4D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565289 2 C s 31 0.453156 2 C s
Vector 5 Occ=2.000000D+00 E=-1.053969D+00
MO Center= 3.2D-01, -3.5D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405220 3 O s 35 0.270760 2 C s
68 0.255457 3 O s
Vector 6 Occ=2.000000D+00 E=-9.280305D-01
MO Center= -8.5D-02, 3.6D-02, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.306183 4 N s 6 0.292509 1 N s
64 -0.277747 3 O s 68 -0.194079 3 O s
97 0.157231 4 N s
Vector 7 Occ=2.000000D+00 E=-8.891929D-01
MO Center= -2.9D-01, 6.4D-02, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363155 1 N s 93 -0.355747 4 N s
97 -0.186674 4 N s 10 0.182701 1 N s
Vector 8 Occ=2.000000D+00 E=-6.240288D-01
MO Center= -1.5D-01, 5.6D-02, -4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320013 2 C s 7 0.182528 1 N px
96 0.163996 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.627084D-01
MO Center= -8.1D-02, 6.7D-02, -6.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.228327 4 N pz 138 -0.180406 7 H s
36 0.177207 2 C px 7 -0.160609 1 N px
92 0.159022 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.478593D-01
MO Center= -4.7D-01, 6.6D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227757 1 N pz 128 -0.172639 6 H s
94 0.167318 4 N px 5 0.162013 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.809595D-01
MO Center= -2.9D-01, 5.3D-02, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.226122 4 N px 9 -0.192747 1 N pz
118 -0.182164 5 H s 148 0.172142 8 H s
90 0.157440 4 N px 7 0.152451 1 N px
Vector 12 Occ=2.000000D+00 E=-4.339939D-01
MO Center= 7.0D-02, -1.6D-02, 1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.249712 2 C py 66 0.198317 3 O py
33 0.167855 2 C py 95 0.164194 4 N py
70 0.163236 3 O py 8 0.155496 1 N py
Vector 13 Occ=2.000000D+00 E=-4.234569D-01
MO Center= 5.6D-01, -5.8D-02, 1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.308513 3 O s 67 0.291133 3 O pz
64 0.229847 3 O s 63 0.208514 3 O pz
71 0.189994 3 O pz 38 -0.184322 2 C pz
65 0.158455 3 O px
Vector 14 Occ=2.000000D+00 E=-2.881800D-01
MO Center= -5.8D-01, -5.6D-02, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.323037 1 N py 12 0.292263 1 N py
95 -0.221203 4 N py 4 0.219312 1 N py
99 -0.204421 4 N py
Vector 15 Occ=2.000000D+00 E=-2.822585D-01
MO Center= 6.0D-01, 4.9D-02, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.282171 3 O py 95 -0.270391 4 N py
99 -0.258294 4 N py 70 0.245853 3 O py
62 0.192779 3 O py 91 -0.182037 4 N py
Vector 16 Occ=2.000000D+00 E=-2.711087D-01
MO Center= 3.6D-01, -6.5D-02, 7.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.315472 3 O px 69 0.282964 3 O px
61 0.218166 3 O px 67 -0.185558 3 O pz
71 -0.164257 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.627166D-02
MO Center= -8.9D-01, 2.9D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.849763 6 H s 140 -0.844411 7 H s
43 0.809002 2 C s 101 0.423214 4 N s
14 0.415059 1 N s 150 -0.318649 8 H s
97 0.309830 4 N s 10 0.299311 1 N s
120 -0.296471 5 H s 129 -0.284699 6 H s
Vector 18 Occ=0.000000D+00 E= 3.310650D-03
MO Center= -4.9D-01, 2.1D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.209949 8 H s 120 -1.158720 5 H s
130 -1.134562 6 H s 140 1.086586 7 H s
44 -1.068789 2 C px 46 0.612587 2 C pz
15 -0.462698 1 N px 104 0.371211 4 N pz
129 -0.256733 6 H s 149 0.234701 8 H s
Vector 19 Occ=0.000000D+00 E= 2.056851D-02
MO Center= -1.2D-01, 1.5D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.695784 8 H s 120 1.564870 5 H s
140 -1.540778 7 H s 130 -1.268911 6 H s
43 0.958691 2 C s 14 -0.672195 1 N s
101 -0.649671 4 N s 104 -0.580060 4 N pz
17 -0.495074 1 N pz 102 -0.488473 4 N px
Vector 20 Occ=0.000000D+00 E= 3.613273D-02
MO Center= -1.0D-01, -3.5D-02, 4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.121264 5 H s 150 -0.976207 8 H s
130 -0.946424 6 H s 140 0.920893 7 H s
41 0.610473 2 C py 17 -0.471575 1 N pz
129 -0.417329 6 H s 102 0.378801 4 N px
139 0.376622 7 H s 37 0.324662 2 C py
Vector 21 Occ=0.000000D+00 E= 4.480709D-02
MO Center= -4.9D-01, 1.7D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.776078 6 H s 140 -2.661091 7 H s
120 -2.088377 5 H s 150 1.980350 8 H s
102 -0.942407 4 N px 17 0.824342 1 N pz
101 0.806250 4 N s 14 -0.778027 1 N s
149 0.462317 8 H s 119 -0.419756 5 H s
Vector 22 Occ=0.000000D+00 E= 6.618196D-02
MO Center= 4.1D-02, 4.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.760443 2 C s 72 -2.356589 3 O s
101 -2.366631 4 N s 14 -2.259098 1 N s
150 -1.129483 8 H s 120 -1.079294 5 H s
39 0.797631 2 C s 10 0.603117 1 N s
97 0.560068 4 N s 42 0.548456 2 C pz
Vector 23 Occ=0.000000D+00 E= 7.068961D-02
MO Center= 4.5D-02, -3.6D-01, 6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.906081 2 C py 43 -1.066108 2 C s
14 0.939444 1 N s 44 0.588875 2 C px
15 0.547386 1 N px 74 -0.539872 3 O py
120 0.529616 5 H s 16 -0.459076 1 N py
104 -0.445726 4 N pz 103 -0.391267 4 N py
Vector 24 Occ=0.000000D+00 E= 8.839282D-02
MO Center= 3.9D-01, -5.5D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.059519 2 C s 46 -4.555564 2 C pz
14 -3.733633 1 N s 101 -3.676670 4 N s
44 -2.825094 2 C px 72 1.933893 3 O s
130 -1.802189 6 H s 140 -1.695119 7 H s
102 1.466445 4 N px 15 -1.053129 1 N px
Vector 25 Occ=0.000000D+00 E= 1.119338D-01
MO Center= -4.0D-01, 1.0D-01, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.130841 4 N s 39 2.057130 2 C s
149 -1.849870 8 H s 119 -1.440991 5 H s
120 -1.366449 5 H s 72 -1.309282 3 O s
139 -1.267666 7 H s 46 1.260220 2 C pz
44 -1.224782 2 C px 97 1.198071 4 N s
Vector 26 Occ=0.000000D+00 E= 1.146959D-01
MO Center= -5.8D-02, -6.9D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.194721 2 C px 14 5.925522 1 N s
101 -5.353024 4 N s 46 -4.039824 2 C pz
150 -3.676635 8 H s 120 3.334353 5 H s
104 -1.346541 4 N pz 119 -0.987760 5 H s
17 0.864696 1 N pz 15 0.836579 1 N px
Vector 27 Occ=0.000000D+00 E= 1.267840D-01
MO Center= -4.0D-01, 1.2D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.478737 1 N s 101 1.969894 4 N s
43 -1.773020 2 C s 16 1.498259 1 N py
39 -1.243430 2 C s 103 -1.228398 4 N py
46 1.067771 2 C pz 120 -0.698932 5 H s
139 -0.606191 7 H s 129 -0.574170 6 H s
Vector 28 Occ=0.000000D+00 E= 1.330021D-01
MO Center= -3.5D-02, 9.4D-02, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.529051 4 N pz 43 2.472539 2 C s
101 2.224172 4 N s 14 2.182972 1 N s
39 2.129797 2 C s 120 -1.674227 5 H s
15 -1.610959 1 N px 150 -1.573851 8 H s
97 -1.342612 4 N s 140 -1.248468 7 H s
Vector 29 Occ=0.000000D+00 E= 1.390389D-01
MO Center= -6.0D-01, 2.5D-02, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.024571 1 N pz 102 -2.501078 4 N px
129 1.639163 6 H s 119 -1.437402 5 H s
45 -1.412724 2 C py 43 -1.390434 2 C s
44 1.381058 2 C px 46 -1.361788 2 C pz
140 -1.304719 7 H s 149 1.282056 8 H s
Vector 30 Occ=0.000000D+00 E= 1.458692D-01
MO Center= -8.0D-01, 1.6D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.620995 4 N px 15 2.538335 1 N px
130 2.546163 6 H s 140 -1.998937 7 H s
14 -1.749737 1 N s 17 -1.413981 1 N pz
44 -1.348794 2 C px 101 1.204139 4 N s
97 -1.021435 4 N s 119 1.018606 5 H s
Vector 31 Occ=0.000000D+00 E= 1.551325D-01
MO Center= -1.4D-01, 1.3D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.412424 7 H s 150 -2.349027 8 H s
120 -2.085012 5 H s 14 1.543803 1 N s
72 -1.501945 3 O s 130 1.475781 6 H s
104 1.422860 4 N pz 17 1.337235 1 N pz
10 -1.073360 1 N s 43 -0.902004 2 C s
Vector 32 Occ=0.000000D+00 E= 1.716598D-01
MO Center= -6.5D-01, 1.8D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.278014 6 H s 140 3.112855 7 H s
120 3.071607 5 H s 150 -2.712410 8 H s
102 2.274786 4 N px 17 -1.850023 1 N pz
14 1.527815 1 N s 101 -1.037687 4 N s
10 -0.953227 1 N s 97 0.938976 4 N s
Vector 33 Occ=0.000000D+00 E= 1.942551D-01
MO Center= -4.0D-01, 6.6D-03, -5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.349351 4 N s 14 -4.702912 1 N s
129 3.891684 6 H s 139 -3.339457 7 H s
17 2.187961 1 N pz 16 -1.988728 1 N py
44 1.939522 2 C px 130 1.830330 6 H s
104 -1.507729 4 N pz 45 1.486377 2 C py
Vector 34 Occ=0.000000D+00 E= 2.060466D-01
MO Center= -4.8D-01, -4.9D-01, 6.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.761177 1 N pz 119 -3.896673 5 H s
129 3.110013 6 H s 139 2.426616 7 H s
104 1.993492 4 N pz 43 -1.583971 2 C s
44 -1.265285 2 C px 120 -1.264339 5 H s
97 -1.154191 4 N s 39 -1.138982 2 C s
Vector 35 Occ=0.000000D+00 E= 2.230131D-01
MO Center= 4.8D-01, 6.3D-01, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.533020 4 N px 149 -5.185723 8 H s
43 -3.953732 2 C s 139 3.217540 7 H s
17 -2.858682 1 N pz 39 -2.650406 2 C s
104 2.562866 4 N pz 14 2.435631 1 N s
119 2.386364 5 H s 15 1.812238 1 N px
Vector 36 Occ=0.000000D+00 E= 2.397968D-01
MO Center= -9.9D-02, -9.7D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.527852 2 C s 101 -13.959009 4 N s
14 -12.472569 1 N s 39 5.638652 2 C s
46 -3.724717 2 C pz 129 2.610171 6 H s
139 2.473455 7 H s 119 2.347798 5 H s
102 1.866913 4 N px 104 -1.867077 4 N pz
Vector 37 Occ=0.000000D+00 E= 2.502530D-01
MO Center= 7.7D-02, -1.2D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.497803 1 N s 101 -9.384691 4 N s
44 5.238673 2 C px 15 4.577910 1 N px
104 -3.782835 4 N pz 46 -2.723111 2 C pz
10 -2.145291 1 N s 120 2.149320 5 H s
150 -2.049456 8 H s 97 1.956430 4 N s
Vector 38 Occ=0.000000D+00 E= 2.708763D-01
MO Center= 7.1D-01, -1.7D-01, 1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.864088 2 C s 43 5.192402 2 C s
46 -4.385327 2 C pz 75 4.009303 3 O pz
72 -3.846851 3 O s 102 3.381683 4 N px
14 -2.912321 1 N s 44 -2.797867 2 C px
101 -2.809004 4 N s 139 2.730008 7 H s
Vector 39 Occ=0.000000D+00 E= 2.848698D-01
MO Center= 5.7D-01, 2.7D-02, 9.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.596124 2 C py 102 2.472483 4 N px
74 -2.390700 3 O py 17 -1.605698 1 N pz
149 -1.549969 8 H s 139 1.344072 7 H s
119 1.327171 5 H s 43 1.277062 2 C s
101 -1.146040 4 N s 104 0.925723 4 N pz
Vector 40 Occ=0.000000D+00 E= 2.905743D-01
MO Center= -1.4D-01, 2.8D-02, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.866459 2 C s 14 4.771325 1 N s
101 4.513516 4 N s 46 2.345752 2 C pz
10 1.515497 1 N s 97 1.457048 4 N s
119 -1.420672 5 H s 129 -1.314011 6 H s
120 -1.235875 5 H s 139 -1.213359 7 H s
Vector 41 Occ=0.000000D+00 E= 3.234225D-01
MO Center= 4.2D-01, -1.3D-01, 8.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.058642 1 N s 101 -10.247487 4 N s
44 8.140819 2 C px 46 -4.544889 2 C pz
73 -2.798229 3 O px 120 2.584612 5 H s
150 -2.554665 8 H s 40 2.380489 2 C px
119 -2.067072 5 H s 149 1.903964 8 H s
Vector 42 Occ=0.000000D+00 E= 3.362512D-01
MO Center= 3.6D-01, 8.5D-02, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.783322 3 O s 14 -5.625848 1 N s
101 -4.950091 4 N s 43 4.403285 2 C s
104 -3.338805 4 N pz 46 -3.149925 2 C pz
149 2.915347 8 H s 39 -2.864712 2 C s
139 -2.782556 7 H s 102 -2.453221 4 N px
Vector 43 Occ=0.000000D+00 E= 3.957990D-01
MO Center= -6.8D-02, 4.8D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.789923 1 N s 139 2.124613 7 H s
44 1.811459 2 C px 101 -1.740148 4 N s
129 -1.696874 6 H s 100 1.087203 4 N pz
40 -1.081670 2 C px 72 -1.024166 3 O s
42 0.951829 2 C pz 130 0.936070 6 H s
Vector 44 Occ=0.000000D+00 E= 4.237461D-01
MO Center= 1.0D-01, 3.8D-02, 4.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.297603 3 O s 149 -3.582845 8 H s
42 -3.260971 2 C pz 102 3.231547 4 N px
139 3.205937 7 H s 46 -2.556103 2 C pz
101 -2.448397 4 N s 119 -2.428469 5 H s
40 -1.955646 2 C px 129 1.958686 6 H s
Vector 45 Occ=0.000000D+00 E= 4.933420D-01
MO Center= 2.0D-01, 6.9D-02, -8.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.145402 2 C s 43 3.990229 2 C s
35 -2.930132 2 C s 72 -2.754753 3 O s
139 -2.199339 7 H s 149 -1.928981 8 H s
104 -1.913668 4 N pz 56 -1.677108 2 C dyy
58 -1.552926 2 C dzz 53 -1.494374 2 C dxx
Vector 46 Occ=0.000000D+00 E= 4.985716D-01
MO Center= -8.0D-01, 1.6D-01, -4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.244350 2 C s 139 3.166959 7 H s
129 -3.135016 6 H s 15 -2.696260 1 N px
44 -2.630177 2 C px 104 2.110980 4 N pz
43 2.044853 2 C s 40 -1.908750 2 C px
119 -1.794499 5 H s 14 -1.767412 1 N s
Vector 47 Occ=0.000000D+00 E= 5.399467D-01
MO Center= -3.5D-01, -8.1D-02, -6.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.084343 2 C s 14 -9.656652 1 N s
101 -9.480817 4 N s 43 9.019522 2 C s
35 -5.055081 2 C s 97 -4.612193 4 N s
10 -3.937258 1 N s 42 -2.884228 2 C pz
119 2.797330 5 H s 53 -2.713534 2 C dxx
center of mass
--------------
x = 0.03218996 y = 0.01356193 z = 0.08344760
moments of inertia (a.u.)
------------------
163.799747349905 -3.364288731590 6.583255530406
-3.364288731590 332.022357683908 15.147732416680
6.583255530406 15.147732416680 172.534537777307
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.741172 -0.090637 -0.090637 -0.559898
1 0 1 0 0.270315 -0.313936 -0.313936 0.898188
1 0 0 1 -1.423704 -0.624814 -0.624814 -0.174076
2 2 0 0 -14.571988 -58.144260 -58.144260 101.716532
2 1 1 0 -1.364730 -0.909801 -0.909801 0.454873
2 1 0 1 -2.574584 2.619766 2.619766 -7.814116
2 0 2 0 -19.570934 -10.436009 -10.436009 1.301084
2 0 1 1 0.337505 4.177694 4.177694 -8.017884
2 0 0 2 -16.991315 -54.766151 -54.766151 92.540988
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.494610 -0.110488 0.096958 0.001767 -0.000187 0.001359
2 C 0.117931 -0.004546 0.224065 0.002843 -0.001830 0.005471
3 O 1.252776 -0.161070 2.210613 -0.003242 0.000749 -0.003668
4 N 1.322706 0.285158 -2.066383 -0.006054 -0.001687 -0.003111
5 H -3.346049 0.211893 1.769177 -0.000482 0.000887 0.001153
6 H -3.393372 0.616954 -1.418091 -0.001541 -0.000153 -0.001979
7 H 0.432676 0.078190 -3.724248 0.001176 0.002000 0.000759
8 H 3.220385 0.084297 -2.044234 0.005533 0.000222 0.000017
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.96 |
----------------------------------------
| WALL | 0.04 | 32.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -225.35844862 -1.8D-04 0.00605 0.00262 0.01372 0.05323 1201.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1201.5
Time prior to 1st pass: 1201.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3579883221 -3.49D+02 4.63D-04 4.55D-03 1212.5
d= 0,ls=0.0,diis 2 -225.3585863744 -5.98D-04 1.01D-04 1.93D-04 1223.6
d= 0,ls=0.0,diis 3 -225.3585682735 1.81D-05 7.01D-05 4.03D-04 1234.7
d= 0,ls=0.0,diis 4 -225.3586018603 -3.36D-05 1.90D-05 2.63D-05 1245.7
d= 0,ls=0.0,diis 5 -225.3586042625 -2.40D-06 3.78D-06 1.47D-06 1256.8
d= 0,ls=0.0,diis 6 -225.3586044066 -1.44D-07 1.11D-06 7.34D-08 1267.9
Total DFT energy = -225.358604406606
One electron energy = -550.950966550428
Coulomb energy = 231.452651445360
Exchange-Corr. energy = -29.377190361204
Nuclear repulsion energy = 123.516901059666
Numeric. integr. density = 32.000002911614
Total iterative time = 66.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030718D+01
MO Center= 6.0D-02, 2.7D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565299 2 C s 31 0.453175 2 C s
Vector 5 Occ=2.000000D+00 E=-1.050263D+00
MO Center= 3.0D-01, -3.4D-02, 5.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.400224 3 O s 35 0.272639 2 C s
68 0.252211 3 O s 6 0.153760 1 N s
93 0.154312 4 N s
Vector 6 Occ=2.000000D+00 E=-9.277161D-01
MO Center= -1.0D-01, 3.6D-02, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.296872 1 N s 93 0.295024 4 N s
64 -0.287252 3 O s 68 -0.200892 3 O s
97 0.150443 4 N s
Vector 7 Occ=2.000000D+00 E=-8.906416D-01
MO Center= -2.6D-01, 7.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.361942 4 N s 6 0.356860 1 N s
97 -0.187956 4 N s 10 0.179837 1 N s
Vector 8 Occ=2.000000D+00 E=-6.243685D-01
MO Center= -1.7D-01, 6.2D-02, -4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319933 2 C s 7 0.185921 1 N px
96 0.156556 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.611138D-01
MO Center= -2.1D-01, 7.1D-02, -5.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.221357 4 N pz 36 0.178364 2 C px
138 -0.166283 7 H s 7 -0.163774 1 N px
92 0.153448 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.486467D-01
MO Center= -3.6D-01, 7.1D-02, -4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217986 1 N pz 94 0.170155 4 N px
128 -0.159010 6 H s 5 0.155220 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.828223D-01
MO Center= -2.6D-01, 6.0D-02, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.229350 4 N px 9 -0.190102 1 N pz
118 -0.180068 5 H s 148 0.173601 8 H s
90 0.159764 4 N px 7 0.152102 1 N px
Vector 12 Occ=2.000000D+00 E=-4.326497D-01
MO Center= 5.5D-02, -2.0D-03, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.249096 2 C py 66 0.192423 3 O py
33 0.167261 2 C py 95 0.166293 4 N py
70 0.158895 3 O py 8 0.157875 1 N py
Vector 13 Occ=2.000000D+00 E=-4.218509D-01
MO Center= 5.6D-01, -7.2D-02, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.308237 3 O s 67 0.288672 3 O pz
64 0.228880 3 O s 63 0.206338 3 O pz
38 -0.188664 2 C pz 71 0.188799 3 O pz
65 0.162301 3 O px
Vector 14 Occ=2.000000D+00 E=-2.894608D-01
MO Center= -5.0D-01, -3.9D-03, -3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.314600 1 N py 12 0.284754 1 N py
95 -0.260686 4 N py 99 -0.240924 4 N py
4 0.213374 1 N py 91 -0.175118 4 N py
Vector 15 Occ=2.000000D+00 E=-2.824550D-01
MO Center= 4.9D-01, 1.4D-02, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299661 3 O py 70 0.262069 3 O py
95 -0.221579 4 N py 99 -0.211987 4 N py
62 0.204896 3 O py 65 0.154825 3 O px
Vector 16 Occ=2.000000D+00 E=-2.699839D-01
MO Center= 4.1D-01, -6.2D-02, 7.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.317981 3 O px 69 0.285353 3 O px
61 0.220016 3 O px 67 -0.191506 3 O pz
71 -0.170278 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.658635D-02
MO Center= -8.8D-01, 2.5D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.854575 7 H s 130 -0.839274 6 H s
43 0.809409 2 C s 101 0.423924 4 N s
14 0.405694 1 N s 150 -0.313895 8 H s
97 0.309946 4 N s 10 0.295590 1 N s
120 -0.294250 5 H s 139 -0.285158 7 H s
Vector 18 Occ=0.000000D+00 E= 2.706282D-03
MO Center= -5.7D-01, 2.0D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.161076 5 H s 150 -1.159168 8 H s
130 1.133984 6 H s 140 -1.102718 7 H s
44 1.063670 2 C px 46 -0.611939 2 C pz
15 0.461732 1 N px 104 -0.381802 4 N pz
129 0.258012 6 H s 139 -0.241787 7 H s
Vector 19 Occ=0.000000D+00 E= 2.056231D-02
MO Center= -7.3D-02, 1.4D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.716552 8 H s 120 1.544356 5 H s
140 -1.488508 7 H s 130 -1.311925 6 H s
43 0.971281 2 C s 14 -0.685178 1 N s
101 -0.661666 4 N s 104 -0.541478 4 N pz
17 -0.501148 1 N pz 102 -0.448164 4 N px
Vector 20 Occ=0.000000D+00 E= 3.398386D-02
MO Center= -1.1D-01, -1.7D-02, 8.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.028272 5 H s 150 -0.838824 8 H s
130 -0.739175 6 H s 140 0.625903 7 H s
41 0.618513 2 C py 17 -0.401956 1 N pz
129 -0.377827 6 H s 139 0.341384 7 H s
37 0.334880 2 C py 104 0.277452 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.438384D-02
MO Center= -4.8D-01, 1.6D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.815254 6 H s 140 -2.698149 7 H s
120 -2.138846 5 H s 150 2.046355 8 H s
102 -0.906783 4 N px 17 0.834621 1 N pz
101 0.795473 4 N s 14 -0.788960 1 N s
149 0.433879 8 H s 119 -0.408241 5 H s
Vector 22 Occ=0.000000D+00 E= 6.613864D-02
MO Center= 3.0D-02, 3.2D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.866913 2 C s 101 -2.430373 4 N s
14 -2.330154 1 N s 72 -2.313372 3 O s
150 -1.122347 8 H s 120 -1.090234 5 H s
39 0.779264 2 C s 10 0.583930 1 N s
97 0.551720 4 N s 130 -0.552956 6 H s
Vector 23 Occ=0.000000D+00 E= 6.979247D-02
MO Center= 3.2D-02, -2.8D-01, 3.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.919802 2 C py 14 0.913886 1 N s
43 -0.790125 2 C s 44 0.656076 2 C px
15 0.571361 1 N px 120 0.542887 5 H s
104 -0.537497 4 N pz 74 -0.529271 3 O py
16 -0.453339 1 N py 101 -0.445559 4 N s
Vector 24 Occ=0.000000D+00 E= 8.843046D-02
MO Center= 3.9D-01, -5.1D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.026630 2 C s 46 -4.573280 2 C pz
14 -3.683029 1 N s 101 -3.648090 4 N s
44 -2.785283 2 C px 72 1.949370 3 O s
130 -1.806336 6 H s 140 -1.706656 7 H s
102 1.431041 4 N px 15 -1.064721 1 N px
Vector 25 Occ=0.000000D+00 E= 1.115453D-01
MO Center= -4.0D-01, 9.1D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.099357 4 N s 39 2.083857 2 C s
149 -1.779125 8 H s 119 -1.440987 5 H s
120 -1.442378 5 H s 72 -1.325572 3 O s
44 -1.310400 2 C px 139 -1.297220 7 H s
46 1.263764 2 C pz 97 1.198234 4 N s
Vector 26 Occ=0.000000D+00 E= 1.145994D-01
MO Center= -8.3D-02, -6.3D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.153788 2 C px 14 5.944406 1 N s
101 -5.290787 4 N s 46 -3.979288 2 C pz
150 -3.678074 8 H s 120 3.302132 5 H s
104 -1.269997 4 N pz 119 -0.992879 5 H s
15 0.833032 1 N px 17 0.825829 1 N pz
Vector 27 Occ=0.000000D+00 E= 1.263064D-01
MO Center= -3.8D-01, 1.3D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.440499 1 N s 101 2.295899 4 N s
43 -1.959222 2 C s 16 1.484816 1 N py
39 -1.397885 2 C s 103 -1.283954 4 N py
46 1.169887 2 C pz 120 -0.748691 5 H s
139 -0.680342 7 H s 129 -0.583358 6 H s
Vector 28 Occ=0.000000D+00 E= 1.329564D-01
MO Center= -2.8D-02, 1.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.488150 4 N pz 43 2.456445 2 C s
14 2.205940 1 N s 101 2.195972 4 N s
39 2.111933 2 C s 120 -1.684889 5 H s
15 -1.610334 1 N px 150 -1.598859 8 H s
97 -1.354389 4 N s 140 -1.200618 7 H s
Vector 29 Occ=0.000000D+00 E= 1.374489D-01
MO Center= -6.3D-01, 4.7D-02, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.018522 1 N pz 102 -2.548134 4 N px
129 1.651107 6 H s 46 -1.494640 2 C pz
44 1.481892 2 C px 149 1.441603 8 H s
119 -1.385328 5 H s 45 -1.352249 2 C py
130 1.229721 6 H s 139 -1.234067 7 H s
Vector 30 Occ=0.000000D+00 E= 1.459915D-01
MO Center= -8.4D-01, 1.7D-01, -8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.570585 6 H s 102 2.533588 4 N px
15 2.475729 1 N px 140 -2.127265 7 H s
14 -1.835269 1 N s 101 1.442375 4 N s
44 -1.432911 2 C px 17 -1.399380 1 N pz
10 1.067527 1 N s 104 -1.007877 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.553112D-01
MO Center= -1.0D-01, 1.2D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -2.370626 8 H s 140 2.237355 7 H s
120 -2.029570 5 H s 130 1.613104 6 H s
72 -1.426569 3 O s 14 1.357957 1 N s
17 1.287752 1 N pz 104 1.243270 4 N pz
10 -1.055614 1 N s 149 0.984463 8 H s
Vector 32 Occ=0.000000D+00 E= 1.717436D-01
MO Center= -6.0D-01, 1.6D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.204936 6 H s 120 3.093311 5 H s
140 2.971873 7 H s 150 -2.753574 8 H s
102 2.054375 4 N px 17 -1.816406 1 N pz
14 1.400468 1 N s 101 -1.038756 4 N s
10 -0.906822 1 N s 97 0.898629 4 N s
Vector 33 Occ=0.000000D+00 E= 1.939272D-01
MO Center= -3.4D-01, -2.3D-03, -4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.458953 4 N s 14 5.041376 1 N s
129 -3.904608 6 H s 139 3.490459 7 H s
17 -2.420882 1 N pz 16 2.141693 1 N py
130 -1.816089 6 H s 102 1.788480 4 N px
44 -1.755423 2 C px 45 -1.707030 2 C py
Vector 34 Occ=0.000000D+00 E= 2.056727D-01
MO Center= -4.6D-01, -4.5D-01, 2.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.633664 1 N pz 119 -3.929755 5 H s
129 2.964950 6 H s 139 2.548789 7 H s
104 2.233927 4 N pz 43 -2.029804 2 C s
44 -1.370742 2 C px 39 -1.291932 2 C s
120 -1.263136 5 H s 97 -1.130655 4 N s
Vector 35 Occ=0.000000D+00 E= 2.172367D-01
MO Center= 4.1D-01, 6.4D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.327380 4 N px 149 -5.101420 8 H s
43 -2.832929 2 C s 139 2.797011 7 H s
119 2.497804 5 H s 17 -2.278875 1 N pz
104 2.210029 4 N pz 15 1.859196 1 N px
39 -1.718551 2 C s 10 -1.525159 1 N s
Vector 36 Occ=0.000000D+00 E= 2.396657D-01
MO Center= -1.0D-01, -1.5D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.750688 2 C s 101 -13.798880 4 N s
14 -12.751745 1 N s 39 5.731628 2 C s
46 -3.649361 2 C pz 129 2.721784 6 H s
139 2.379454 7 H s 119 2.108274 5 H s
104 -1.896059 4 N pz 15 -1.851869 1 N px
Vector 37 Occ=0.000000D+00 E= 2.497487D-01
MO Center= 9.1D-02, -1.0D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.263016 1 N s 101 -9.535843 4 N s
44 5.265730 2 C px 15 4.459377 1 N px
104 -3.838763 4 N pz 46 -2.725746 2 C pz
10 -2.101580 1 N s 120 2.110180 5 H s
150 -2.015154 8 H s 97 1.923062 4 N s
Vector 38 Occ=0.000000D+00 E= 2.681958D-01
MO Center= 7.1D-01, -1.4D-01, 1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.080583 2 C s 43 5.209031 2 C s
46 -4.302432 2 C pz 72 -4.171438 3 O s
75 4.030904 3 O pz 102 2.982475 4 N px
101 -2.793604 4 N s 14 -2.619522 1 N s
17 2.521054 1 N pz 44 -2.521844 2 C px
Vector 39 Occ=0.000000D+00 E= 2.846872D-01
MO Center= 5.8D-01, -2.9D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.616623 2 C py 74 -2.405462 3 O py
102 1.974256 4 N px 17 -1.598665 1 N pz
149 -1.334363 8 H s 119 1.222760 5 H s
139 1.013166 7 H s 103 -0.930682 4 N py
130 -0.820017 6 H s 16 -0.791288 1 N py
Vector 40 Occ=0.000000D+00 E= 2.891813D-01
MO Center= -1.5D-01, 4.3D-02, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.896157 1 N s 39 -4.877808 2 C s
101 4.606697 4 N s 46 2.290931 2 C pz
10 1.518063 1 N s 97 1.458573 4 N s
129 -1.420494 6 H s 119 -1.349817 5 H s
139 -1.240980 7 H s 120 -1.189449 5 H s
Vector 41 Occ=0.000000D+00 E= 3.239841D-01
MO Center= 4.7D-01, -1.1D-01, 8.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.260955 1 N s 101 -10.229058 4 N s
44 8.195890 2 C px 46 -4.449289 2 C pz
73 -2.750497 3 O px 150 -2.579712 8 H s
120 2.554671 5 H s 40 2.368308 2 C px
119 -2.128806 5 H s 149 1.838395 8 H s
Vector 42 Occ=0.000000D+00 E= 3.314660D-01
MO Center= 3.0D-01, 3.0D-02, 5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.198736 3 O s 101 -5.514896 4 N s
14 -5.269977 1 N s 43 4.587621 2 C s
46 -3.466919 2 C pz 104 -2.827479 4 N pz
149 2.658580 8 H s 39 -2.448768 2 C s
139 -2.257245 7 H s 68 -1.948429 3 O s
Vector 43 Occ=0.000000D+00 E= 3.936101D-01
MO Center= -5.4D-02, 3.3D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.520454 1 N s 101 -1.963941 4 N s
139 1.906829 7 H s 44 1.827188 2 C px
129 -1.631814 6 H s 40 -1.188830 2 C px
100 1.069122 4 N pz 46 -1.034470 2 C pz
130 0.901498 6 H s 140 -0.749169 7 H s
Vector 44 Occ=0.000000D+00 E= 4.188750D-01
MO Center= 1.1D-01, 2.5D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.869116 3 O s 42 -3.250978 2 C pz
149 -3.095537 8 H s 139 2.608654 7 H s
102 2.577690 4 N px 46 -2.520446 2 C pz
119 -2.437412 5 H s 101 -2.283816 4 N s
129 1.970444 6 H s 40 -1.913197 2 C px
Vector 45 Occ=0.000000D+00 E= 4.920514D-01
MO Center= 4.3D-01, 3.6D-02, -1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.619598 2 C s 43 3.969081 2 C s
35 -2.824239 2 C s 139 -2.612093 7 H s
72 -2.376469 3 O s 104 -2.226599 4 N pz
149 -1.988043 8 H s 56 -1.610120 2 C dyy
58 -1.497549 2 C dzz 53 -1.442235 2 C dxx
Vector 46 Occ=0.000000D+00 E= 4.955826D-01
MO Center= -1.1D+00, 1.8D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.056181 2 C s 129 -3.136647 6 H s
15 -2.797635 1 N px 43 2.676852 2 C s
139 2.647998 7 H s 44 -2.502144 2 C px
14 -2.048903 1 N s 119 -1.829710 5 H s
40 -1.805484 2 C px 35 -1.629145 2 C s
Vector 47 Occ=0.000000D+00 E= 5.398046D-01
MO Center= -3.8D-01, -6.3D-02, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.745730 2 C s 14 -9.793347 1 N s
101 -9.287573 4 N s 43 8.863983 2 C s
35 -4.952786 2 C s 97 -4.551749 4 N s
10 -4.066376 1 N s 119 2.849796 5 H s
42 -2.765368 2 C pz 53 -2.666529 2 C dxx
center of mass
--------------
x = 0.03416508 y = 0.02259539 z = 0.08419979
moments of inertia (a.u.)
------------------
164.469780276980 -3.866383036572 6.254846196863
-3.866383036572 332.780187758991 17.076701459785
6.254846196863 17.076701459785 173.623780018905
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.763456 -0.129622 -0.129622 -0.504213
1 0 1 0 0.237534 -0.454495 -0.454495 1.146523
1 0 0 1 -1.431679 -0.639644 -0.639644 -0.152392
2 2 0 0 -14.578242 -58.275567 -58.275567 101.972892
2 1 1 0 -1.413740 -1.055095 -1.055095 0.696449
2 1 0 1 -2.593022 2.516766 2.516766 -7.626553
2 0 2 0 -19.604845 -10.582015 -10.582015 1.559186
2 0 1 1 0.501431 4.695830 4.695830 -8.890229
2 0 0 2 -17.050628 -54.836945 -54.836945 92.623262
Line search:
step= 1.00 grad=-3.9D-04 hess= 2.3D-04 energy= -225.358604 mode=downhill
new step= 0.83 predicted energy= -225.358611
--------
Step 9
--------
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 -1.32113942 -0.05763056 0.05088588
2 C 6.0000 0.06072158 0.00183980 0.11620840
3 O 8.0000 0.66652042 -0.09250431 1.17217585
4 N 7.0000 0.70231365 0.17325404 -1.09226394
5 H 1.0000 -1.77072631 0.11035784 0.93465417
6 H 1.0000 -1.79391794 0.32766626 -0.74993811
7 H 1.0000 0.22788350 0.02588098 -1.97150027
8 H 1.0000 1.70031478 0.04051870 -1.08078324
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.5600461379
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5135020056 1.1050975264 -0.1560093946
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1268.5
Time prior to 1st pass: 1268.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3585954839 -3.49D+02 7.55D-05 1.25D-04 1279.5
d= 0,ls=0.0,diis 2 -225.3586120675 -1.66D-05 1.61D-05 5.24D-06 1290.6
d= 0,ls=0.0,diis 3 -225.3586116336 4.34D-07 1.11D-05 1.03D-05 1301.6
d= 0,ls=0.0,diis 4 -225.3586124889 -8.55D-07 3.34D-06 7.47D-07 1312.5
Total DFT energy = -225.358612488896
One electron energy = -551.036977795476
Coulomb energy = 231.497123316204
Exchange-Corr. energy = -29.378804147529
Nuclear repulsion energy = 123.560046137905
Numeric. integr. density = 32.000002658508
Total iterative time = 44.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030697D+01
MO Center= 6.1D-02, 1.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565297 2 C s 31 0.453172 2 C s
Vector 5 Occ=2.000000D+00 E=-1.050867D+00
MO Center= 3.1D-01, -3.4D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.401071 3 O s 35 0.272332 2 C s
68 0.252758 3 O s 93 0.153422 4 N s
6 0.152612 1 N s
Vector 6 Occ=2.000000D+00 E=-9.277752D-01
MO Center= -9.8D-02, 3.6D-02, -1.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.295888 1 N s 93 0.297184 4 N s
64 -0.285668 3 O s 68 -0.199751 3 O s
97 0.151753 4 N s
Vector 7 Occ=2.000000D+00 E=-8.904091D-01
MO Center= -2.7D-01, 7.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.360696 4 N s 6 0.358140 1 N s
97 -0.187671 4 N s 10 0.180427 1 N s
Vector 8 Occ=2.000000D+00 E=-6.243190D-01
MO Center= -1.7D-01, 6.1D-02, -4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319957 2 C s 7 0.185303 1 N px
96 0.157852 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.613849D-01
MO Center= -1.8D-01, 7.1D-02, -5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.223373 4 N pz 36 0.178299 2 C px
138 -0.169585 7 H s 7 -0.163114 1 N px
92 0.154979 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.485604D-01
MO Center= -3.8D-01, 7.0D-02, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220370 1 N pz 94 0.169681 4 N px
128 -0.162178 6 H s 5 0.156888 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.825299D-01
MO Center= -2.7D-01, 5.9D-02, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.228698 4 N px 9 -0.190632 1 N pz
118 -0.180495 5 H s 148 0.173281 8 H s
90 0.159300 4 N px 7 0.152209 1 N px
Vector 12 Occ=2.000000D+00 E=-4.328629D-01
MO Center= 5.8D-02, -4.3D-03, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.249284 2 C py 66 0.193499 3 O py
33 0.167415 2 C py 95 0.166033 4 N py
70 0.159694 3 O py 8 0.157503 1 N py
Vector 13 Occ=2.000000D+00 E=-4.221140D-01
MO Center= 5.6D-01, -7.0D-02, 1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.308427 3 O s 67 0.289212 3 O pz
64 0.229154 3 O s 63 0.206792 3 O pz
71 0.189085 3 O pz 38 -0.187949 2 C pz
65 0.161690 3 O px
Vector 14 Occ=2.000000D+00 E=-2.891952D-01
MO Center= -5.2D-01, -1.2D-02, -3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.316388 1 N py 12 0.286359 1 N py
95 -0.255961 4 N py 99 -0.236633 4 N py
4 0.214615 1 N py 91 -0.171838 4 N py
Vector 15 Occ=2.000000D+00 E=-2.824439D-01
MO Center= 5.1D-01, 2.0D-02, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.297458 3 O py 70 0.259992 3 O py
95 -0.228728 4 N py 99 -0.218772 4 N py
62 0.203364 3 O py 65 0.154191 3 O px
91 -0.154480 4 N py
Vector 16 Occ=2.000000D+00 E=-2.701635D-01
MO Center= 4.1D-01, -6.2D-02, 7.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.317556 3 O px 69 0.284943 3 O px
61 0.219702 3 O px 67 -0.190548 3 O pz
71 -0.169297 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.652776D-02
MO Center= -8.8D-01, 2.5D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.852847 7 H s 130 -0.841259 6 H s
43 0.809534 2 C s 101 0.423743 4 N s
14 0.407292 1 N s 150 -0.314705 8 H s
97 0.309897 4 N s 10 0.296191 1 N s
120 -0.294659 5 H s 139 -0.284375 7 H s
Vector 18 Occ=0.000000D+00 E= 2.816702D-03
MO Center= -5.6D-01, 2.0D-01, -9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -1.168134 8 H s 120 1.160801 5 H s
130 1.134240 6 H s 140 -1.100447 7 H s
44 1.064759 2 C px 46 -0.612179 2 C pz
15 0.461917 1 N px 104 -0.380034 4 N pz
129 0.257763 6 H s 139 -0.239042 7 H s
Vector 19 Occ=0.000000D+00 E= 2.056630D-02
MO Center= -8.2D-02, 1.4D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.712916 8 H s 120 1.548308 5 H s
140 -1.497683 7 H s 130 -1.304614 6 H s
43 0.969320 2 C s 14 -0.683114 1 N s
101 -0.659925 4 N s 104 -0.547846 4 N pz
17 -0.500407 1 N pz 102 -0.454583 4 N px
Vector 20 Occ=0.000000D+00 E= 3.435894D-02
MO Center= -1.0D-01, -2.0D-02, 7.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.039979 5 H s 150 -0.859992 8 H s
130 -0.769975 6 H s 140 0.673038 7 H s
41 0.617920 2 C py 17 -0.412098 1 N pz
129 -0.384075 6 H s 139 0.347288 7 H s
37 0.333562 2 C py 102 0.289102 4 N px
Vector 21 Occ=0.000000D+00 E= 4.445381D-02
MO Center= -4.9D-01, 1.6D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.810900 6 H s 140 -2.694699 7 H s
120 -2.132481 5 H s 150 2.037015 8 H s
102 -0.913516 4 N px 17 0.833674 1 N pz
101 0.797916 4 N s 14 -0.788206 1 N s
149 0.439088 8 H s 119 -0.410111 5 H s
Vector 22 Occ=0.000000D+00 E= 6.615017D-02
MO Center= 3.2D-02, 3.4D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.849494 2 C s 101 -2.420701 4 N s
14 -2.318024 1 N s 72 -2.320492 3 O s
150 -1.124261 8 H s 120 -1.087677 5 H s
39 0.782164 2 C s 10 0.587330 1 N s
97 0.553066 4 N s 130 -0.551988 6 H s
Vector 23 Occ=0.000000D+00 E= 6.994196D-02
MO Center= 3.4D-02, -3.0D-01, 4.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.917453 2 C py 14 0.921512 1 N s
43 -0.844982 2 C s 44 0.646237 2 C px
15 0.567839 1 N px 120 0.541603 5 H s
74 -0.531058 3 O py 104 -0.522616 4 N pz
16 -0.454402 1 N py 101 -0.415037 4 N s
Vector 24 Occ=0.000000D+00 E= 8.842508D-02
MO Center= 3.9D-01, -5.1D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.032421 2 C s 46 -4.570241 2 C pz
14 -3.691646 1 N s 101 -3.652849 4 N s
44 -2.792117 2 C px 72 1.946709 3 O s
130 -1.805350 6 H s 140 -1.704546 7 H s
102 1.437358 4 N px 15 -1.062764 1 N px
Vector 25 Occ=0.000000D+00 E= 1.116116D-01
MO Center= -4.0D-01, 9.4D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.098925 4 N s 39 2.080283 2 C s
149 -1.791914 8 H s 119 -1.442112 5 H s
120 -1.424979 5 H s 72 -1.323894 3 O s
139 -1.291625 7 H s 44 -1.284999 2 C px
46 1.259044 2 C pz 97 1.198472 4 N s
Vector 26 Occ=0.000000D+00 E= 1.146222D-01
MO Center= -7.7D-02, -6.5D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.163718 2 C px 14 5.942468 1 N s
101 -5.305287 4 N s 46 -3.992027 2 C pz
150 -3.678475 8 H s 120 3.310220 5 H s
104 -1.282979 4 N pz 119 -0.989854 5 H s
15 0.835165 1 N px 17 0.831881 1 N pz
Vector 27 Occ=0.000000D+00 E= 1.263924D-01
MO Center= -3.8D-01, 1.3D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.446376 1 N s 101 2.243503 4 N s
43 -1.929582 2 C s 16 1.487241 1 N py
39 -1.372639 2 C s 103 -1.274528 4 N py
46 1.154157 2 C pz 120 -0.741227 5 H s
139 -0.668033 7 H s 129 -0.582011 6 H s
Vector 28 Occ=0.000000D+00 E= 1.329609D-01
MO Center= -2.9D-02, 1.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.496330 4 N pz 43 2.459259 2 C s
14 2.201990 1 N s 101 2.200446 4 N s
39 2.114638 2 C s 120 -1.682937 5 H s
15 -1.609624 1 N px 150 -1.594156 8 H s
97 -1.352795 4 N s 140 -1.210268 7 H s
Vector 29 Occ=0.000000D+00 E= 1.377138D-01
MO Center= -6.3D-01, 4.3D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.021194 1 N pz 102 -2.544655 4 N px
129 1.649182 6 H s 46 -1.471188 2 C pz
44 1.462538 2 C px 149 1.416775 8 H s
119 -1.394950 5 H s 45 -1.362428 2 C py
130 1.237114 6 H s 139 -1.232734 7 H s
Vector 30 Occ=0.000000D+00 E= 1.459754D-01
MO Center= -8.3D-01, 1.7D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.566274 6 H s 102 2.548628 4 N px
15 2.487530 1 N px 140 -2.105961 7 H s
14 -1.821109 1 N s 44 -1.417072 2 C px
17 -1.403076 1 N pz 101 1.399149 4 N s
10 1.056657 1 N s 97 -1.004605 4 N s
Vector 31 Occ=0.000000D+00 E= 1.552916D-01
MO Center= -1.1D-01, 1.2D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -2.366518 8 H s 140 2.266222 7 H s
120 -2.040221 5 H s 130 1.591563 6 H s
72 -1.439597 3 O s 14 1.389524 1 N s
17 1.299156 1 N pz 104 1.273396 4 N pz
10 -1.057903 1 N s 149 0.968830 8 H s
Vector 32 Occ=0.000000D+00 E= 1.717463D-01
MO Center= -6.0D-01, 1.7D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.216271 6 H s 120 3.088502 5 H s
140 2.997791 7 H s 150 -2.747925 8 H s
102 2.093300 4 N px 17 -1.819360 1 N pz
14 1.426566 1 N s 101 -1.039569 4 N s
10 -0.914786 1 N s 97 0.905351 4 N s
Vector 33 Occ=0.000000D+00 E= 1.940061D-01
MO Center= -3.5D-01, -2.6D-03, -4.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.444315 4 N s 14 4.985637 1 N s
129 -3.910444 6 H s 139 3.463562 7 H s
17 -2.384887 1 N pz 16 2.115612 1 N py
130 -1.820172 6 H s 44 -1.789847 2 C px
102 1.703103 4 N px 45 -1.668897 2 C py
Vector 34 Occ=0.000000D+00 E= 2.057488D-01
MO Center= -4.6D-01, -4.6D-01, 3.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.659406 1 N pz 119 -3.934988 5 H s
129 2.983120 6 H s 139 2.523114 7 H s
104 2.188180 4 N pz 43 -1.946678 2 C s
44 -1.357681 2 C px 39 -1.264336 2 C s
120 -1.267742 5 H s 97 -1.137100 4 N s
Vector 35 Occ=0.000000D+00 E= 2.181489D-01
MO Center= 4.2D-01, 6.5D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.386411 4 N px 149 -5.123444 8 H s
43 -2.998772 2 C s 139 2.901918 7 H s
119 2.467553 5 H s 17 -2.361509 1 N pz
104 2.284688 4 N pz 15 1.855236 1 N px
39 -1.858699 2 C s 14 1.596714 1 N s
Vector 36 Occ=0.000000D+00 E= 2.396706D-01
MO Center= -1.0D-01, -2.6D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.725366 2 C s 101 -13.837546 4 N s
14 -12.706651 1 N s 39 5.728160 2 C s
46 -3.669261 2 C pz 129 2.709360 6 H s
139 2.389211 7 H s 119 2.144048 5 H s
104 -1.898321 4 N pz 15 -1.818326 1 N px
Vector 37 Occ=0.000000D+00 E= 2.498416D-01
MO Center= 8.8D-02, -1.1D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.308666 1 N s 101 -9.503127 4 N s
44 5.262426 2 C px 15 4.480696 1 N px
104 -3.829538 4 N pz 46 -2.726360 2 C pz
10 -2.108934 1 N s 120 2.116367 5 H s
150 -2.020262 8 H s 97 1.928150 4 N s
Vector 38 Occ=0.000000D+00 E= 2.686045D-01
MO Center= 7.1D-01, -1.4D-01, 1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.055935 2 C s 43 5.208833 2 C s
46 -4.315036 2 C pz 72 -4.132223 3 O s
75 4.034479 3 O pz 102 3.049480 4 N px
101 -2.781560 4 N s 14 -2.675570 1 N s
44 -2.574467 2 C px 17 2.482202 1 N pz
Vector 39 Occ=0.000000D+00 E= 2.847112D-01
MO Center= 5.8D-01, -2.0D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.614627 2 C py 74 -2.404584 3 O py
102 2.045026 4 N px 17 -1.599943 1 N pz
149 -1.365955 8 H s 119 1.235209 5 H s
139 1.058266 7 H s 103 -0.927899 4 N py
130 -0.834549 6 H s 101 -0.806305 4 N s
Vector 40 Occ=0.000000D+00 E= 2.894222D-01
MO Center= -1.5D-01, 4.1D-02, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.873576 1 N s 39 -4.875545 2 C s
101 4.586529 4 N s 46 2.298783 2 C pz
10 1.518061 1 N s 97 1.458680 4 N s
129 -1.401688 6 H s 119 -1.362529 5 H s
139 -1.236466 7 H s 120 -1.197568 5 H s
Vector 41 Occ=0.000000D+00 E= 3.238982D-01
MO Center= 4.6D-01, -1.2D-01, 8.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.205064 1 N s 101 -10.255426 4 N s
44 8.178935 2 C px 46 -4.481241 2 C pz
73 -2.762317 3 O px 120 2.563651 5 H s
150 -2.572673 8 H s 40 2.369640 2 C px
119 -2.110273 5 H s 149 1.857963 8 H s
Vector 42 Occ=0.000000D+00 E= 3.321862D-01
MO Center= 3.2D-01, 4.0D-02, 5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.293538 3 O s 14 -5.377199 1 N s
101 -5.378124 4 N s 43 4.560455 2 C s
46 -3.396347 2 C pz 104 -2.905418 4 N pz
149 2.690272 8 H s 39 -2.516921 2 C s
139 -2.347310 7 H s 68 -1.931179 3 O s
Vector 43 Occ=0.000000D+00 E= 3.939439D-01
MO Center= -5.6D-02, 3.4D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.554827 1 N s 101 -1.936292 4 N s
139 1.943728 7 H s 44 1.822599 2 C px
129 -1.639241 6 H s 40 -1.178150 2 C px
100 1.073433 4 N pz 46 -1.020097 2 C pz
130 0.906050 6 H s 42 0.754795 2 C pz
Vector 44 Occ=0.000000D+00 E= 4.195974D-01
MO Center= 1.1D-01, 2.7D-02, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.792040 3 O s 42 -3.258674 2 C pz
149 -3.163926 8 H s 139 2.692630 7 H s
102 2.668266 4 N px 46 -2.524818 2 C pz
119 -2.438464 5 H s 101 -2.310203 4 N s
129 1.971912 6 H s 40 -1.922307 2 C px
Vector 45 Occ=0.000000D+00 E= 4.922916D-01
MO Center= 3.9D-01, 4.2D-02, -1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.770471 2 C s 43 3.996808 2 C s
35 -2.858466 2 C s 139 -2.528204 7 H s
72 -2.453721 3 O s 104 -2.167889 4 N pz
149 -1.975848 8 H s 56 -1.630645 2 C dyy
58 -1.515754 2 C dzz 53 -1.459207 2 C dxx
Vector 46 Occ=0.000000D+00 E= 4.960516D-01
MO Center= -1.0D+00, 1.8D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.685339 2 C s 129 -3.143286 6 H s
15 -2.780527 1 N px 139 2.752085 7 H s
43 2.543300 2 C s 44 -2.531681 2 C px
14 -1.995917 1 N s 40 -1.829442 2 C px
119 -1.818832 5 H s 104 1.715463 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.397950D-01
MO Center= -3.8D-01, -6.6D-02, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.797430 2 C s 14 -9.778176 1 N s
101 -9.312222 4 N s 43 8.890117 2 C s
35 -4.968632 2 C s 97 -4.558814 4 N s
10 -4.049382 1 N s 119 2.845321 5 H s
42 -2.785590 2 C pz 53 -2.673795 2 C dxx
center of mass
--------------
x = 0.03383561 y = 0.02108849 z = 0.08407431
moments of inertia (a.u.)
------------------
164.352606852393 -3.782589175495 6.309779580879
-3.782589175495 332.653426075836 16.754862538332
6.309779580879 16.754862538332 173.436584997613
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.759741 -0.123119 -0.123119 -0.513502
1 0 1 0 0.242865 -0.431116 -0.431116 1.105098
1 0 0 1 -1.430415 -0.637203 -0.637203 -0.156009
2 2 0 0 -14.576818 -58.253407 -58.253407 101.929995
2 1 1 0 -1.405618 -1.030832 -1.030832 0.656046
2 1 0 1 -2.590118 2.533902 2.533902 -7.657921
2 0 2 0 -19.599091 -10.556075 -10.556075 1.513060
2 0 1 1 0.474351 4.609531 4.609531 -8.744712
2 0 0 2 -17.040017 -54.824744 -54.824744 92.609470
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.496592 -0.108906 0.096160 -0.001206 0.000307 0.002013
2 C 0.114747 0.003477 0.219602 -0.003087 -0.000221 -0.004016
3 O 1.259541 -0.174808 2.215091 0.002473 -0.000457 0.005317
4 N 1.327180 0.327403 -2.064080 0.001668 -0.000928 0.003027
5 H -3.346188 0.208546 1.766240 0.000298 0.000756 -0.000293
6 H -3.390013 0.619199 -1.417178 -0.000429 -0.000912 -0.000793
7 H 0.430637 0.048908 -3.725595 -0.002207 0.000910 -0.004849
8 H 3.213129 0.076569 -2.042384 0.002490 0.000546 -0.000406
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.09 |
----------------------------------------
| WALL | 0.04 | 33.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -225.35861249 -1.6D-04 0.00532 0.00221 0.01151 0.04224 1352.4
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1352.1
Time prior to 1st pass: 1352.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3585067742 -3.49D+02 3.01D-04 1.66D-03 1363.2
d= 0,ls=0.0,diis 2 -225.3587233685 -2.17D-04 7.47D-05 1.16D-04 1374.2
d= 0,ls=0.0,diis 3 -225.3587092720 1.41D-05 5.69D-05 2.72D-04 1385.3
d= 0,ls=0.0,diis 4 -225.3587321566 -2.29D-05 1.14D-05 9.65D-06 1396.3
d= 0,ls=0.0,diis 5 -225.3587330792 -9.23D-07 2.29D-06 3.38D-07 1407.5
Total DFT energy = -225.358733079234
One electron energy = -551.212369099797
Coulomb energy = 231.584052728755
Exchange-Corr. energy = -29.382464751854
Nuclear repulsion energy = 123.652048043662
Numeric. integr. density = 32.000003046765
Total iterative time = 55.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030663D+01
MO Center= 6.3D-02, 1.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565289 2 C s 31 0.453171 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054201D+00
MO Center= 3.2D-01, -3.6D-02, 5.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406197 3 O s 35 0.271113 2 C s
68 0.254745 3 O s
Vector 6 Occ=2.000000D+00 E=-9.282439D-01
MO Center= -1.0D-01, 4.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.301276 4 N s 6 0.297482 1 N s
64 -0.277238 3 O s 68 -0.194144 3 O s
97 0.153175 4 N s
Vector 7 Occ=2.000000D+00 E=-8.897045D-01
MO Center= -2.7D-01, 7.2D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359188 1 N s 93 -0.359124 4 N s
97 -0.186045 4 N s 10 0.181307 1 N s
Vector 8 Occ=2.000000D+00 E=-6.230625D-01
MO Center= -1.8D-01, 6.4D-02, -4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320878 2 C s 7 0.186534 1 N px
96 0.157908 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.609703D-01
MO Center= -2.0D-01, 7.3D-02, -5.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.220624 4 N pz 36 0.178418 2 C px
138 -0.166069 7 H s 7 -0.163356 1 N px
92 0.153015 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.474902D-01
MO Center= -3.6D-01, 7.3D-02, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219144 1 N pz 94 0.170455 4 N px
128 -0.159231 6 H s 5 0.155977 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.811290D-01
MO Center= -2.5D-01, 6.2D-02, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.229709 4 N px 9 -0.189517 1 N pz
118 -0.179362 5 H s 148 0.174018 8 H s
90 0.159923 4 N px
Vector 12 Occ=2.000000D+00 E=-4.335932D-01
MO Center= 6.6D-02, -5.0D-04, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.248223 2 C py 66 0.196304 3 O py
33 0.167014 2 C py 70 0.161739 3 O py
95 0.162448 4 N py 8 0.154541 1 N py
Vector 13 Occ=2.000000D+00 E=-4.241157D-01
MO Center= 5.6D-01, -7.4D-02, 1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310411 3 O s 67 0.288921 3 O pz
64 0.229810 3 O s 63 0.206942 3 O pz
38 -0.188871 2 C pz 71 0.187576 3 O pz
65 0.162215 3 O px
Vector 14 Occ=2.000000D+00 E=-2.890574D-01
MO Center= -5.1D-01, -1.8D-03, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.315443 1 N py 12 0.285916 1 N py
95 -0.256345 4 N py 99 -0.236409 4 N py
4 0.214002 1 N py 91 -0.172480 4 N py
Vector 15 Occ=2.000000D+00 E=-2.844917D-01
MO Center= 5.0D-01, 2.6D-02, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.293352 3 O py 70 0.255968 3 O py
95 -0.224672 4 N py 99 -0.214123 4 N py
62 0.200490 3 O py 65 0.161340 3 O px
91 -0.152095 4 N py
Vector 16 Occ=2.000000D+00 E=-2.713911D-01
MO Center= 3.9D-01, -5.9D-02, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.313852 3 O px 69 0.281006 3 O px
61 0.217030 3 O px 67 -0.188072 3 O pz
71 -0.167085 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.616493D-02
MO Center= -8.7D-01, 2.4D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.848597 7 H s 130 -0.836557 6 H s
43 0.803376 2 C s 101 0.426534 4 N s
14 0.411532 1 N s 150 -0.320263 8 H s
97 0.304831 4 N s 120 -0.303384 5 H s
10 0.296039 1 N s 139 -0.279978 7 H s
Vector 18 Occ=0.000000D+00 E= 2.855523D-03
MO Center= -5.5D-01, 1.9D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.172706 8 H s 120 -1.165988 5 H s
130 -1.119017 6 H s 140 1.093629 7 H s
44 -1.060022 2 C px 46 0.612904 2 C pz
15 -0.463534 1 N px 104 0.384905 4 N pz
129 -0.257360 6 H s 139 0.239644 7 H s
Vector 19 Occ=0.000000D+00 E= 2.076889D-02
MO Center= -1.0D-01, 1.4D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.703763 8 H s 120 1.552762 5 H s
140 -1.488490 7 H s 130 -1.332187 6 H s
43 0.989817 2 C s 14 -0.687110 1 N s
101 -0.658864 4 N s 104 -0.529910 4 N pz
17 -0.510376 1 N pz 102 -0.432622 4 N px
Vector 20 Occ=0.000000D+00 E= 3.470544D-02
MO Center= -1.2D-01, -8.5D-03, 9.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.088157 5 H s 150 -0.866001 8 H s
130 -0.793026 6 H s 140 0.696474 7 H s
41 0.609908 2 C py 17 -0.417900 1 N pz
129 -0.386937 6 H s 139 0.354246 7 H s
37 0.330817 2 C py 104 0.302081 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.456656D-02
MO Center= -4.6D-01, 1.5D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.787113 6 H s 140 -2.694594 7 H s
120 -2.073142 5 H s 150 2.029656 8 H s
102 -0.882540 4 N px 17 0.810514 1 N pz
101 0.785700 4 N s 14 -0.750892 1 N s
149 0.424464 8 H s 119 -0.401421 5 H s
Vector 22 Occ=0.000000D+00 E= 6.617536D-02
MO Center= 6.4D-02, 3.7D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.867697 2 C s 14 -2.360644 1 N s
72 -2.363778 3 O s 101 -2.351438 4 N s
120 -1.151840 5 H s 150 -1.105190 8 H s
39 0.816835 2 C s 10 0.565683 1 N s
97 0.557380 4 N s 42 0.545603 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.973349D-02
MO Center= 3.0D-02, -1.4D-02, 7.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.944005 2 C py 101 -0.700607 4 N s
14 0.684901 1 N s 44 0.661236 2 C px
104 -0.590534 4 N pz 15 0.546684 1 N px
74 -0.539585 3 O py 16 -0.469445 1 N py
120 0.443661 5 H s 150 -0.442180 8 H s
Vector 24 Occ=0.000000D+00 E= 8.829449D-02
MO Center= 3.8D-01, -5.0D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.063021 2 C s 46 -4.593846 2 C pz
14 -3.686712 1 N s 101 -3.702322 4 N s
44 -2.745008 2 C px 72 1.940008 3 O s
130 -1.795629 6 H s 140 -1.741026 7 H s
102 1.387508 4 N px 15 -1.064015 1 N px
Vector 25 Occ=0.000000D+00 E= 1.124237D-01
MO Center= -3.8D-01, 7.7D-02, -1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.232438 4 N s 39 2.144762 2 C s
149 -1.784179 8 H s 44 -1.691389 2 C px
120 -1.594946 5 H s 119 -1.412080 5 H s
46 1.371516 2 C pz 72 -1.295437 3 O s
43 1.251270 2 C s 139 -1.252018 7 H s
Vector 26 Occ=0.000000D+00 E= 1.145292D-01
MO Center= -1.3D-01, -6.1D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.043591 2 C px 14 5.918818 1 N s
101 -5.129598 4 N s 46 -3.877898 2 C pz
150 -3.681355 8 H s 120 3.244000 5 H s
104 -1.204168 4 N pz 119 -1.040470 5 H s
17 0.817607 1 N pz 129 -0.812004 6 H s
Vector 27 Occ=0.000000D+00 E= 1.263977D-01
MO Center= -3.7D-01, 1.6D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.538508 4 N s 14 2.369798 1 N s
43 -1.987206 2 C s 16 1.482443 1 N py
39 -1.404762 2 C s 103 -1.317321 4 N py
46 1.264040 2 C pz 120 -0.825256 5 H s
139 -0.751239 7 H s 129 -0.608224 6 H s
Vector 28 Occ=0.000000D+00 E= 1.331685D-01
MO Center= 7.3D-04, 1.0D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.504685 4 N pz 43 -2.449913 2 C s
14 -2.236304 1 N s 101 -2.140644 4 N s
39 -2.071673 2 C s 120 1.642832 5 H s
150 1.633288 8 H s 15 1.595426 1 N px
97 1.359414 4 N s 140 1.203523 7 H s
Vector 29 Occ=0.000000D+00 E= 1.369038D-01
MO Center= -6.7D-01, 6.3D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.978746 1 N pz 102 -2.494298 4 N px
129 1.633158 6 H s 46 -1.570253 2 C pz
44 1.506691 2 C px 149 1.477385 8 H s
119 -1.324793 5 H s 45 -1.304151 2 C py
130 1.228191 6 H s 139 -1.213110 7 H s
Vector 30 Occ=0.000000D+00 E= 1.463740D-01
MO Center= -8.1D-01, 1.7D-01, -9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.569142 6 H s 102 2.497497 4 N px
15 2.459747 1 N px 140 -2.142484 7 H s
14 -1.765240 1 N s 101 1.516907 4 N s
17 -1.413691 1 N pz 44 -1.370948 2 C px
10 1.053245 1 N s 97 -1.015824 4 N s
Vector 31 Occ=0.000000D+00 E= 1.557772D-01
MO Center= -1.6D-01, 1.2D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.320536 8 H s 140 -2.236736 7 H s
120 2.077213 5 H s 130 -1.647805 6 H s
72 1.416189 3 O s 14 -1.302312 1 N s
17 -1.297101 1 N pz 104 -1.260117 4 N pz
10 1.033894 1 N s 149 -0.989060 8 H s
Vector 32 Occ=0.000000D+00 E= 1.721808D-01
MO Center= -5.4D-01, 1.5D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.194330 6 H s 120 3.002310 5 H s
140 3.016723 7 H s 150 -2.747737 8 H s
102 2.010322 4 N px 17 -1.786780 1 N pz
14 1.363905 1 N s 101 -1.080645 4 N s
97 0.879126 4 N s 10 -0.863656 1 N s
Vector 33 Occ=0.000000D+00 E= 1.943746D-01
MO Center= -3.2D-01, -2.6D-02, -4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.641563 4 N s 14 5.179729 1 N s
129 -3.981924 6 H s 139 3.561720 7 H s
17 -2.638767 1 N pz 16 2.212792 1 N py
102 1.941671 4 N px 45 -1.801898 2 C py
130 -1.765589 6 H s 103 1.655728 4 N py
Vector 34 Occ=0.000000D+00 E= 2.057045D-01
MO Center= -4.3D-01, -4.2D-01, -1.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.513112 1 N pz 119 -3.944536 5 H s
129 2.787439 6 H s 139 2.707371 7 H s
104 2.307888 4 N pz 43 -2.291752 2 C s
39 -1.424678 2 C s 44 -1.376394 2 C px
120 -1.248046 5 H s 97 -1.163122 4 N s
Vector 35 Occ=0.000000D+00 E= 2.150396D-01
MO Center= 3.6D-01, 6.2D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.161662 4 N px 149 -4.983128 8 H s
139 2.595547 7 H s 119 2.538827 5 H s
43 -2.391881 2 C s 17 -2.040411 1 N pz
104 2.019115 4 N pz 15 1.871261 1 N px
10 -1.517249 1 N s 150 -1.473639 8 H s
Vector 36 Occ=0.000000D+00 E= 2.400782D-01
MO Center= -9.1D-02, 2.3D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.754491 2 C s 101 -13.845638 4 N s
14 -12.754899 1 N s 39 5.724254 2 C s
46 -3.631922 2 C pz 129 2.751822 6 H s
139 2.363192 7 H s 119 2.015538 5 H s
104 -1.949472 4 N pz 15 -1.873112 1 N px
Vector 37 Occ=0.000000D+00 E= 2.495903D-01
MO Center= 8.7D-02, -9.6D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.199871 1 N s 101 -9.331357 4 N s
44 5.219311 2 C px 15 4.442585 1 N px
104 -3.851497 4 N pz 46 -2.656559 2 C pz
10 -2.115723 1 N s 120 2.086210 5 H s
150 -1.991008 8 H s 97 1.940031 4 N s
Vector 38 Occ=0.000000D+00 E= 2.669724D-01
MO Center= 7.0D-01, -1.4D-01, 1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.161792 2 C s 43 5.103837 2 C s
72 -4.443420 3 O s 46 -4.188249 2 C pz
75 4.052415 3 O pz 102 2.816206 4 N px
17 2.659442 1 N pz 101 -2.670653 4 N s
44 -2.392861 2 C px 14 -2.354613 1 N s
Vector 39 Occ=0.000000D+00 E= 2.842550D-01
MO Center= 5.8D-01, -4.3D-03, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.643767 2 C py 74 -2.424209 3 O py
102 1.840661 4 N px 17 -1.513782 1 N pz
119 1.218420 5 H s 149 -1.209820 8 H s
139 1.029115 7 H s 101 -0.963008 4 N s
103 -0.927625 4 N py 16 -0.819222 1 N py
Vector 40 Occ=0.000000D+00 E= 2.891244D-01
MO Center= -1.5D-01, 4.3D-02, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.937749 2 C s 14 4.794894 1 N s
101 4.651927 4 N s 46 2.347517 2 C pz
10 1.502501 1 N s 129 -1.485251 6 H s
97 1.476928 4 N s 119 -1.245579 5 H s
139 -1.228688 7 H s 120 -1.184228 5 H s
Vector 41 Occ=0.000000D+00 E= 3.231802D-01
MO Center= 4.0D-01, -1.2D-01, 8.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.909755 1 N s 101 -10.520751 4 N s
44 8.056861 2 C px 46 -4.631229 2 C pz
73 -2.791210 3 O px 120 2.583687 5 H s
150 -2.550300 8 H s 40 2.351317 2 C px
119 -2.046795 5 H s 149 1.984176 8 H s
Vector 42 Occ=0.000000D+00 E= 3.295413D-01
MO Center= 4.0D-01, 1.3D-02, 5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.115220 3 O s 14 -6.010991 1 N s
101 -5.025553 4 N s 43 4.735546 2 C s
46 -3.335166 2 C pz 104 -2.600313 4 N pz
149 2.364729 8 H s 39 -2.320880 2 C s
44 -2.119892 2 C px 139 -2.101373 7 H s
Vector 43 Occ=0.000000D+00 E= 3.929439D-01
MO Center= -4.3D-02, 1.9D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.386391 1 N s 101 -2.224882 4 N s
139 1.906073 7 H s 44 1.823469 2 C px
129 -1.574285 6 H s 40 -1.249525 2 C px
46 -1.193231 2 C pz 100 1.046765 4 N pz
130 0.848704 6 H s 140 -0.804933 7 H s
Vector 44 Occ=0.000000D+00 E= 4.198851D-01
MO Center= 6.9D-02, 3.1D-02, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.997987 3 O s 42 -3.318266 2 C pz
149 -2.908617 8 H s 119 -2.508957 5 H s
46 -2.437507 2 C pz 139 2.400737 7 H s
102 2.326050 4 N px 101 -2.257085 4 N s
129 2.052584 6 H s 14 -1.941294 1 N s
Vector 45 Occ=0.000000D+00 E= 4.936059D-01
MO Center= 4.1D-01, 2.8D-02, -1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.270270 2 C s 43 4.237705 2 C s
35 -3.007298 2 C s 72 -2.562860 3 O s
139 -2.456237 7 H s 104 -2.166225 4 N pz
149 -1.901690 8 H s 56 -1.701470 2 C dyy
14 -1.615573 1 N s 101 -1.613380 4 N s
Vector 46 Occ=0.000000D+00 E= 4.956596D-01
MO Center= -1.0D+00, 1.8D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.568255 2 C s 129 -3.201290 6 H s
15 -2.732616 1 N px 139 2.557398 7 H s
44 -2.433017 2 C px 43 2.412630 2 C s
119 -1.824667 5 H s 14 -1.809797 1 N s
40 -1.800551 2 C px 104 1.605447 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.404310D-01
MO Center= -3.9D-01, -4.9D-02, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.661919 2 C s 14 -9.897785 1 N s
101 -9.275895 4 N s 43 8.787734 2 C s
35 -4.941691 2 C s 97 -4.471386 4 N s
10 -4.254966 1 N s 119 2.880429 5 H s
42 -2.716268 2 C pz 149 2.676377 8 H s
center of mass
--------------
x = 0.03315099 y = 0.02708370 z = 0.08222372
moments of inertia (a.u.)
------------------
164.329951020489 -4.291604692324 6.606172534714
-4.291604692324 331.956308315245 17.634063871903
6.606172534714 17.634063871903 173.328404553656
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.751388 -0.109108 -0.109108 -0.533172
1 0 1 0 0.216306 -0.527425 -0.527425 1.271156
1 0 0 1 -1.401008 -0.596479 -0.596479 -0.208050
2 2 0 0 -14.601949 -58.159217 -58.159217 101.716484
2 1 1 0 -1.456478 -1.176704 -1.176704 0.896931
2 1 0 1 -2.553644 2.633324 2.633324 -7.820292
2 0 2 0 -19.605363 -10.634486 -10.634486 1.663608
2 0 1 1 0.555285 4.846049 4.846049 -9.136814
2 0 0 2 -17.043041 -54.734669 -54.734669 92.426297
Line search:
step= 1.00 grad=-2.0D-04 hess= 7.8D-05 energy= -225.358733 mode=downhill
new step= 1.27 predicted energy= -225.358739
--------
Step 10
--------
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 -1.32015881 -0.05807555 0.05031237
2 C 6.0000 0.06311101 0.00177524 0.11824649
3 O 8.0000 0.66293367 -0.09351579 1.16781761
4 N 7.0000 0.70131631 0.19359085 -1.09415135
5 H 1.0000 -1.77059834 0.10671399 0.93534298
6 H 1.0000 -1.79328950 0.33079501 -0.74918545
7 H 1.0000 0.23151731 0.01475852 -1.96699760
8 H 1.0000 1.69713859 0.03334047 -1.08194630
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6761825133
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5385605009 1.3166481327 -0.2223062626
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1408.1
Time prior to 1st pass: 1408.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3587212643 -3.49D+02 8.12D-05 1.24D-04 1419.1
d= 0,ls=0.0,diis 2 -225.3587375585 -1.63D-05 2.07D-05 8.94D-06 1430.2
d= 0,ls=0.0,diis 3 -225.3587365015 1.06D-06 1.57D-05 2.06D-05 1441.3
d= 0,ls=0.0,diis 4 -225.3587382453 -1.74D-06 3.15D-06 7.59D-07 1452.4
d= 0,ls=0.0,diis 5 -225.3587383164 -7.11D-08 6.86D-07 3.67D-08 1463.4
Total DFT energy = -225.358738316407
One electron energy = -551.256033319556
Coulomb energy = 231.604342515621
Exchange-Corr. energy = -29.383230025759
Nuclear repulsion energy = 123.676182513285
Numeric. integr. density = 32.000003176495
Total iterative time = 55.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030656D+01
MO Center= 6.3D-02, 1.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565287 2 C s 31 0.453171 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055148D+00
MO Center= 3.2D-01, -3.6D-02, 5.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.407542 3 O s 35 0.270782 2 C s
68 0.255255 3 O s
Vector 6 Occ=2.000000D+00 E=-9.283612D-01
MO Center= -1.1D-01, 4.2D-02, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.302348 4 N s 6 0.297886 1 N s
64 -0.274955 3 O s 68 -0.192645 3 O s
97 0.153508 4 N s
Vector 7 Occ=2.000000D+00 E=-8.895094D-01
MO Center= -2.7D-01, 7.3D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359471 1 N s 93 -0.358696 4 N s
97 -0.185569 4 N s 10 0.181551 1 N s
Vector 8 Occ=2.000000D+00 E=-6.227100D-01
MO Center= -1.8D-01, 6.4D-02, -4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.321131 2 C s 7 0.186885 1 N px
96 0.157886 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.608422D-01
MO Center= -2.1D-01, 7.3D-02, -5.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.219786 4 N pz 36 0.178455 2 C px
138 -0.164973 7 H s 7 -0.163431 1 N px
92 0.152412 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.471747D-01
MO Center= -3.6D-01, 7.3D-02, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218729 1 N pz 94 0.170652 4 N px
128 -0.158310 6 H s 5 0.155671 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.807352D-01
MO Center= -2.4D-01, 6.3D-02, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.230012 4 N px 9 -0.189186 1 N pz
118 -0.179016 5 H s 148 0.174244 8 H s
90 0.160108 4 N px
Vector 12 Occ=2.000000D+00 E=-4.338144D-01
MO Center= 6.9D-02, 6.6D-04, 1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247877 2 C py 66 0.196979 3 O py
33 0.166869 2 C py 70 0.162225 3 O py
95 0.161416 4 N py 8 0.153633 1 N py
Vector 13 Occ=2.000000D+00 E=-4.246745D-01
MO Center= 5.6D-01, -7.5D-02, 1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310844 3 O s 67 0.288708 3 O pz
64 0.229928 3 O s 63 0.206892 3 O pz
38 -0.189210 2 C pz 71 0.187072 3 O pz
65 0.162418 3 O px
Vector 14 Occ=2.000000D+00 E=-2.890297D-01
MO Center= -5.1D-01, 2.3D-03, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.314712 1 N py 12 0.285367 1 N py
95 -0.257431 4 N py 99 -0.237267 4 N py
4 0.213509 1 N py 91 -0.173325 4 N py
Vector 15 Occ=2.000000D+00 E=-2.850748D-01
MO Center= 4.9D-01, 2.6D-02, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.292524 3 O py 70 0.255129 3 O py
95 -0.222434 4 N py 99 -0.211804 4 N py
62 0.199906 3 O py 65 0.163328 3 O px
69 0.150090 3 O px 91 -0.150687 4 N py
Vector 16 Occ=2.000000D+00 E=-2.717302D-01
MO Center= 3.9D-01, -5.8D-02, 7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.312844 3 O px 69 0.279937 3 O px
61 0.216302 3 O px 67 -0.187386 3 O pz
71 -0.166482 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.607057D-02
MO Center= -8.7D-01, 2.3D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.847448 7 H s 130 -0.834960 6 H s
43 0.801426 2 C s 101 0.427421 4 N s
14 0.412696 1 N s 150 -0.321894 8 H s
120 -0.305748 5 H s 97 0.303479 4 N s
10 0.295966 1 N s 139 -0.278914 7 H s
Vector 18 Occ=0.000000D+00 E= 2.862714D-03
MO Center= -5.5D-01, 1.9D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -1.173872 8 H s 120 1.167392 5 H s
130 1.114901 6 H s 140 -1.091422 7 H s
44 1.058627 2 C px 46 -0.612992 2 C pz
15 0.463972 1 N px 104 -0.386171 4 N pz
129 0.257288 6 H s 119 0.238810 5 H s
Vector 19 Occ=0.000000D+00 E= 2.082086D-02
MO Center= -1.1D-01, 1.3D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.701315 8 H s 120 1.553573 5 H s
140 -1.486184 7 H s 130 -1.339420 6 H s
43 0.995596 2 C s 14 -0.688206 1 N s
101 -0.658418 4 N s 104 -0.525182 4 N pz
17 -0.512868 1 N pz 39 0.428896 2 C s
Vector 20 Occ=0.000000D+00 E= 3.478563D-02
MO Center= -1.3D-01, -5.7D-03, 9.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.100235 5 H s 150 -0.866415 8 H s
130 -0.797726 6 H s 140 0.701319 7 H s
41 0.607828 2 C py 17 -0.419035 1 N pz
129 -0.387423 6 H s 139 0.355590 7 H s
37 0.330151 2 C py 104 0.306457 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.459146D-02
MO Center= -4.5D-01, 1.4D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.781133 6 H s 140 -2.694515 7 H s
120 -2.057282 5 H s 150 2.027825 8 H s
102 -0.874440 4 N px 17 0.804654 1 N pz
101 0.782404 4 N s 14 -0.740233 1 N s
149 0.420688 8 H s 119 -0.399159 5 H s
Vector 22 Occ=0.000000D+00 E= 6.616463D-02
MO Center= 7.4D-02, -4.8D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.855838 2 C s 14 -2.368258 1 N s
72 -2.370463 3 O s 101 -2.325020 4 N s
120 -1.168417 5 H s 150 -1.096886 8 H s
39 0.824359 2 C s 10 0.558650 1 N s
97 0.557620 4 N s 42 0.548328 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.968364D-02
MO Center= 2.9D-02, 6.7D-02, 8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.947475 2 C py 101 -0.779529 4 N s
44 0.663759 2 C px 14 0.616948 1 N s
104 -0.607593 4 N pz 15 0.539561 1 N px
74 -0.540897 3 O py 150 -0.477790 8 H s
16 -0.472561 1 N py 120 0.413955 5 H s
Vector 24 Occ=0.000000D+00 E= 8.825627D-02
MO Center= 3.8D-01, -5.0D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.071678 2 C s 46 -4.600091 2 C pz
101 -3.715619 4 N s 14 -3.685304 1 N s
44 -2.731711 2 C px 72 1.937692 3 O s
130 -1.793070 6 H s 140 -1.750846 7 H s
102 1.373780 4 N px 15 -1.064177 1 N px
Vector 25 Occ=0.000000D+00 E= 1.126351D-01
MO Center= -3.5D-01, 6.7D-02, -1.3D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.321203 4 N s 39 2.156221 2 C s
44 -1.882682 2 C px 149 -1.779566 8 H s
120 -1.677301 5 H s 46 1.443594 2 C pz
119 -1.390426 5 H s 43 1.303861 2 C s
72 -1.281630 3 O s 139 -1.240663 7 H s
Vector 26 Occ=0.000000D+00 E= 1.145015D-01
MO Center= -1.6D-01, -5.4D-02, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.984493 2 C px 14 5.897192 1 N s
101 -5.053368 4 N s 46 -3.828612 2 C pz
150 -3.675713 8 H s 120 3.204230 5 H s
104 -1.182016 4 N pz 119 -1.070718 5 H s
129 -0.839355 6 H s 17 0.820099 1 N pz
Vector 27 Occ=0.000000D+00 E= 1.263967D-01
MO Center= -3.7D-01, 1.6D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.619250 4 N s 14 2.348397 1 N s
43 -1.998702 2 C s 16 1.480921 1 N py
39 -1.410332 2 C s 103 -1.329935 4 N py
46 1.293767 2 C pz 120 -0.849121 5 H s
139 -0.775080 7 H s 129 -0.616270 6 H s
Vector 28 Occ=0.000000D+00 E= 1.332233D-01
MO Center= 1.1D-02, 1.0D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.507880 4 N pz 43 -2.446052 2 C s
14 -2.243124 1 N s 101 -2.122129 4 N s
39 -2.059060 2 C s 150 1.643250 8 H s
120 1.630379 5 H s 15 1.589037 1 N px
97 1.361841 4 N s 140 1.202757 7 H s
Vector 29 Occ=0.000000D+00 E= 1.366891D-01
MO Center= -6.9D-01, 6.8D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.964827 1 N pz 102 -2.477903 4 N px
129 1.628293 6 H s 46 -1.599338 2 C pz
44 1.516426 2 C px 149 1.491634 8 H s
119 -1.304033 5 H s 45 -1.287090 2 C py
130 1.224113 6 H s 139 -1.203159 7 H s
Vector 30 Occ=0.000000D+00 E= 1.464822D-01
MO Center= -8.0D-01, 1.6D-01, -9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.570871 6 H s 102 2.482395 4 N px
15 2.452142 1 N px 140 -2.152322 7 H s
14 -1.751158 1 N s 101 1.551402 4 N s
17 -1.414908 1 N pz 44 -1.358957 2 C px
10 1.052762 1 N s 97 -1.018812 4 N s
Vector 31 Occ=0.000000D+00 E= 1.559004D-01
MO Center= -1.7D-01, 1.1D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.308279 8 H s 140 -2.229728 7 H s
120 2.085647 5 H s 130 -1.661568 6 H s
72 1.409507 3 O s 17 -1.296187 1 N pz
14 -1.279116 1 N s 104 -1.256384 4 N pz
10 1.027707 1 N s 149 -0.994685 8 H s
Vector 32 Occ=0.000000D+00 E= 1.722873D-01
MO Center= -5.3D-01, 1.5D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.188716 6 H s 140 3.019263 7 H s
120 2.979559 5 H s 150 -2.745961 8 H s
102 1.985366 4 N px 17 -1.779171 1 N pz
14 1.343339 1 N s 101 -1.090052 4 N s
97 0.872298 4 N s 10 -0.849187 1 N s
Vector 33 Occ=0.000000D+00 E= 1.944408D-01
MO Center= -3.1D-01, -3.2D-02, -4.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.690245 4 N s 14 5.229802 1 N s
129 -3.992306 6 H s 139 3.590409 7 H s
17 -2.709251 1 N pz 16 2.239618 1 N py
102 2.020068 4 N px 45 -1.839166 2 C py
130 -1.749410 6 H s 103 1.700876 4 N py
Vector 34 Occ=0.000000D+00 E= 2.056889D-01
MO Center= -4.2D-01, -4.0D-01, -2.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.463072 1 N pz 119 -3.929940 5 H s
139 2.769336 7 H s 129 2.739672 6 H s
43 -2.399323 2 C s 104 2.348919 4 N pz
39 -1.473273 2 C s 44 -1.374148 2 C px
120 -1.235306 5 H s 97 -1.167200 4 N s
Vector 35 Occ=0.000000D+00 E= 2.142576D-01
MO Center= 3.3D-01, 6.0D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.079181 4 N px 149 -4.941722 8 H s
119 2.576058 5 H s 139 2.471928 7 H s
43 -2.237448 2 C s 17 -1.970032 1 N pz
104 1.930525 4 N pz 15 1.872277 1 N px
10 -1.513432 1 N s 150 -1.496997 8 H s
Vector 36 Occ=0.000000D+00 E= 2.402090D-01
MO Center= -8.9D-02, 3.4D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.751133 2 C s 101 -13.842400 4 N s
14 -12.761749 1 N s 39 5.712419 2 C s
46 -3.616523 2 C pz 129 2.757932 6 H s
139 2.362659 7 H s 119 1.984430 5 H s
104 -1.958316 4 N pz 15 -1.886865 1 N px
Vector 37 Occ=0.000000D+00 E= 2.495136D-01
MO Center= 8.7D-02, -9.3D-02, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.167803 1 N s 101 -9.285302 4 N s
44 5.207453 2 C px 15 4.431498 1 N px
104 -3.857342 4 N pz 46 -2.635622 2 C pz
10 -2.117963 1 N s 120 2.078866 5 H s
150 -1.983149 8 H s 97 1.943343 4 N s
Vector 38 Occ=0.000000D+00 E= 2.665367D-01
MO Center= 7.0D-01, -1.4D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.188586 2 C s 43 5.083014 2 C s
72 -4.522285 3 O s 46 -4.156695 2 C pz
75 4.053710 3 O pz 102 2.756381 4 N px
17 2.703076 1 N pz 101 -2.654734 4 N s
44 -2.341423 2 C px 14 -2.266411 1 N s
Vector 39 Occ=0.000000D+00 E= 2.841197D-01
MO Center= 5.8D-01, 6.6D-04, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.650209 2 C py 74 -2.428037 3 O py
102 1.788690 4 N px 17 -1.490184 1 N pz
119 1.214302 5 H s 149 -1.168135 8 H s
139 1.022387 7 H s 101 -1.009406 4 N s
103 -0.926034 4 N py 16 -0.827120 1 N py
Vector 40 Occ=0.000000D+00 E= 2.890314D-01
MO Center= -1.5D-01, 4.3D-02, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.953382 2 C s 14 4.769346 1 N s
101 4.673641 4 N s 46 2.361576 2 C pz
129 -1.506552 6 H s 10 1.497907 1 N s
97 1.479458 4 N s 139 -1.228634 7 H s
119 -1.215199 5 H s 149 -1.205336 8 H s
Vector 41 Occ=0.000000D+00 E= 3.229701D-01
MO Center= 3.8D-01, -1.3D-01, 8.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.796888 1 N s 101 -10.613932 4 N s
44 8.007183 2 C px 46 -4.687028 2 C pz
73 -2.799679 3 O px 120 2.590781 5 H s
150 -2.539739 8 H s 40 2.343949 2 C px
119 -2.020197 5 H s 149 2.023864 8 H s
Vector 42 Occ=0.000000D+00 E= 3.288935D-01
MO Center= 4.2D-01, 7.2D-03, 5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.066629 3 O s 14 -6.227090 1 N s
101 -4.881127 4 N s 43 4.778351 2 C s
46 -3.296041 2 C pz 104 -2.516702 4 N pz
44 -2.308047 2 C px 39 -2.267483 2 C s
149 2.270915 8 H s 139 -2.038862 7 H s
Vector 43 Occ=0.000000D+00 E= 3.926725D-01
MO Center= -4.0D-02, 1.6D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.348907 1 N s 101 -2.295406 4 N s
139 1.891956 7 H s 44 1.827906 2 C px
129 -1.559675 6 H s 40 -1.262125 2 C px
46 -1.232295 2 C pz 100 1.037836 4 N pz
130 0.834845 6 H s 140 -0.822410 7 H s
Vector 44 Occ=0.000000D+00 E= 4.200277D-01
MO Center= 5.9D-02, 3.2D-02, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.039378 3 O s 42 -3.329057 2 C pz
149 -2.849692 8 H s 119 -2.526270 5 H s
46 -2.415255 2 C pz 139 2.334369 7 H s
101 -2.242920 4 N s 102 2.247130 4 N px
129 2.070758 6 H s 14 -1.993493 1 N s
Vector 45 Occ=0.000000D+00 E= 4.939383D-01
MO Center= 4.3D-01, 2.4D-02, -1.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.371979 2 C s 43 4.289627 2 C s
35 -3.039357 2 C s 72 -2.583000 3 O s
139 -2.451904 7 H s 104 -2.176501 4 N pz
149 -1.887981 8 H s 56 -1.715793 2 C dyy
101 -1.687265 4 N s 14 -1.675003 1 N s
Vector 46 Occ=0.000000D+00 E= 4.955569D-01
MO Center= -1.1D+00, 1.8D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.622554 2 C s 129 -3.216231 6 H s
15 -2.723033 1 N px 139 2.490470 7 H s
43 2.409028 2 C s 44 -2.402452 2 C px
119 -1.830255 5 H s 40 -1.786469 2 C px
14 -1.769496 1 N s 104 1.561841 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.406320D-01
MO Center= -3.9D-01, -4.4D-02, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.615315 2 C s 14 -9.920856 1 N s
101 -9.268671 4 N s 43 8.753975 2 C s
35 -4.931715 2 C s 97 -4.448772 4 N s
10 -4.309294 1 N s 119 2.887453 5 H s
149 2.724436 8 H s 42 -2.697397 2 C pz
center of mass
--------------
x = 0.03296343 y = 0.02872612 z = 0.08171675
moments of inertia (a.u.)
------------------
164.327866172555 -4.430945922469 6.687130389859
-4.430945922469 331.765828800848 17.875082558897
6.687130389859 17.875082558897 173.302870780617
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.749260 -0.105350 -0.105350 -0.538561
1 0 1 0 0.209055 -0.553796 -0.553796 1.316648
1 0 0 1 -1.392815 -0.585254 -0.585254 -0.222306
2 2 0 0 -14.608752 -58.133439 -58.133439 101.658126
2 1 1 0 -1.470351 -1.216585 -1.216585 0.962820
2 1 0 1 -2.543455 2.660589 2.660589 -7.864633
2 0 2 0 -19.607159 -10.657197 -10.657197 1.707235
2 0 1 1 0.577317 4.910880 4.910880 -9.244443
2 0 0 2 -17.044086 -54.710188 -54.710188 92.376290
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.494738 -0.109747 0.095077 -0.000679 0.000455 0.001557
2 C 0.119263 0.003355 0.223453 0.003654 -0.002744 0.006096
3 O 1.252763 -0.176719 2.206855 -0.003629 0.000945 -0.003683
4 N 1.325296 0.365834 -2.067646 -0.001563 -0.000098 -0.000302
5 H -3.345946 0.201660 1.767542 0.000045 0.000931 0.000462
6 H -3.388826 0.625112 -1.415755 -0.000821 -0.000800 -0.001113
7 H 0.437504 0.027890 -3.717086 -0.000427 0.001279 -0.002679
8 H 3.207127 0.063004 -2.044582 0.003419 0.000032 -0.000339
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.95 |
----------------------------------------
| WALL | 0.04 | 32.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -225.35873832 -1.3D-04 0.00610 0.00220 0.01026 0.03843 1503.3
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1503.0
Time prior to 1st pass: 1503.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3586407344 -3.49D+02 2.08D-04 1.28D-03 1514.2
d= 0,ls=0.0,diis 2 -225.3588117703 -1.71D-04 6.92D-05 1.20D-04 1525.3
d= 0,ls=0.0,diis 3 -225.3587980692 1.37D-05 5.39D-05 2.65D-04 1536.3
d= 0,ls=0.0,diis 4 -225.3588211379 -2.31D-05 1.08D-05 8.59D-06 1547.3
d= 0,ls=0.0,diis 5 -225.3588219106 -7.73D-07 2.14D-06 6.35D-07 1558.4
Total DFT energy = -225.358821910573
One electron energy = -551.014427023233
Coulomb energy = 231.480280551885
Exchange-Corr. energy = -29.379459349283
Nuclear repulsion energy = 123.554783910058
Numeric. integr. density = 32.000003882354
Total iterative time = 55.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030725D+01
MO Center= 6.1D-02, 9.7D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565294 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.052045D+00
MO Center= 3.1D-01, -3.5D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402730 3 O s 35 0.272389 2 C s
68 0.252636 3 O s 6 0.151658 1 N s
93 0.150793 4 N s
Vector 6 Occ=2.000000D+00 E=-9.284136D-01
MO Center= -1.0D-01, 4.1D-02, -1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297306 1 N s 93 0.296744 4 N s
64 -0.283499 3 O s 68 -0.198660 3 O s
97 0.150186 4 N s
Vector 7 Occ=2.000000D+00 E=-8.908392D-01
MO Center= -2.6D-01, 7.6D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.360786 4 N s 6 0.357304 1 N s
97 -0.186046 4 N s 10 0.180152 1 N s
Vector 8 Occ=2.000000D+00 E=-6.236461D-01
MO Center= -1.8D-01, 6.7D-02, -3.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320608 2 C s 7 0.187751 1 N px
96 0.155556 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.606827D-01
MO Center= -2.5D-01, 7.5D-02, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.217850 4 N pz 36 0.178241 2 C px
7 -0.164608 1 N px 138 -0.161237 7 H s
92 0.150932 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.478394D-01
MO Center= -3.3D-01, 7.5D-02, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215575 1 N pz 94 0.170561 4 N px
128 -0.154611 6 H s 5 0.153407 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.819970D-01
MO Center= -2.4D-01, 6.6D-02, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.231198 4 N px 9 -0.188851 1 N pz
118 -0.178602 5 H s 148 0.174419 8 H s
90 0.161037 4 N px
Vector 12 Occ=2.000000D+00 E=-4.330601D-01
MO Center= 5.8D-02, 7.7D-03, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247327 2 C py 66 0.192052 3 O py
33 0.166302 2 C py 95 0.163238 4 N py
70 0.158441 3 O py 8 0.156552 1 N py
Vector 13 Occ=2.000000D+00 E=-4.230639D-01
MO Center= 5.6D-01, -8.1D-02, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.309334 3 O s 67 0.286930 3 O pz
64 0.228644 3 O s 63 0.205264 3 O pz
38 -0.190397 2 C pz 71 0.186642 3 O pz
65 0.163551 3 O px
Vector 14 Occ=2.000000D+00 E=-2.901228D-01
MO Center= -4.3D-01, 3.2D-02, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.305239 1 N py 12 0.276675 1 N py
95 -0.276043 4 N py 99 -0.254246 4 N py
4 0.206970 1 N py 91 -0.186072 4 N py
Vector 15 Occ=2.000000D+00 E=-2.844201D-01
MO Center= 4.0D-01, -4.5D-03, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301660 3 O py 70 0.263808 3 O py
62 0.206255 3 O py 95 -0.193269 4 N py
99 -0.184224 4 N py 65 0.162674 3 O px
Vector 16 Occ=2.000000D+00 E=-2.706425D-01
MO Center= 4.3D-01, -5.7D-02, 7.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.315501 3 O px 69 0.282676 3 O px
61 0.218251 3 O px 67 -0.192663 3 O pz
71 -0.171615 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.624410D-02
MO Center= -8.8D-01, 2.2D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.849562 7 H s 130 -0.837208 6 H s
43 0.806222 2 C s 101 0.422906 4 N s
14 0.409338 1 N s 150 -0.317357 8 H s
120 -0.304711 5 H s 97 0.302870 4 N s
10 0.295333 1 N s 139 -0.278706 7 H s
Vector 18 Occ=0.000000D+00 E= 2.510536D-03
MO Center= -5.7D-01, 1.8D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.164971 5 H s 150 -1.148535 8 H s
130 1.115903 6 H s 140 -1.102482 7 H s
44 1.060081 2 C px 46 -0.610207 2 C pz
15 0.463938 1 N px 104 -0.391843 4 N pz
129 0.255120 6 H s 139 -0.250188 7 H s
Vector 19 Occ=0.000000D+00 E= 2.082802D-02
MO Center= -1.2D-01, 1.3D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.696058 8 H s 120 1.567635 5 H s
140 -1.459087 7 H s 130 -1.369453 6 H s
43 1.000947 2 C s 14 -0.683379 1 N s
101 -0.676826 4 N s 17 -0.518159 1 N pz
104 -0.511783 4 N pz 39 0.436903 2 C s
Vector 20 Occ=0.000000D+00 E= 3.338421D-02
MO Center= -8.4D-02, -3.3D-03, 7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.016899 5 H s 150 -0.869515 8 H s
130 -0.707794 6 H s 41 0.610486 2 C py
140 0.579019 7 H s 17 -0.381206 1 N pz
129 -0.365356 6 H s 139 0.348508 7 H s
37 0.334180 2 C py 104 0.278888 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.440858D-02
MO Center= -4.5D-01, 1.4D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.775611 6 H s 140 -2.729333 7 H s
120 -2.096684 5 H s 150 2.047646 8 H s
102 -0.858433 4 N px 17 0.811761 1 N pz
14 -0.779577 1 N s 101 0.748239 4 N s
149 0.408011 8 H s 119 -0.398510 5 H s
Vector 22 Occ=0.000000D+00 E= 6.605112D-02
MO Center= 3.0D-02, 3.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.875161 2 C s 101 -2.442608 4 N s
14 -2.310311 1 N s 72 -2.317104 3 O s
150 -1.155589 8 H s 120 -1.088180 5 H s
39 0.803382 2 C s 10 0.570042 1 N s
130 -0.551637 6 H s 97 0.539691 4 N s
Vector 23 Occ=0.000000D+00 E= 6.935052D-02
MO Center= 3.8D-02, -2.8D-01, 2.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.931905 2 C py 14 0.939533 1 N s
43 -0.787888 2 C s 44 0.662431 2 C px
15 0.590675 1 N px 104 -0.579040 4 N pz
120 0.577424 5 H s 74 -0.523778 3 O py
101 -0.480534 4 N s 16 -0.450545 1 N py
Vector 24 Occ=0.000000D+00 E= 8.835429D-02
MO Center= 3.8D-01, -4.5D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.043399 2 C s 46 -4.602311 2 C pz
14 -3.683821 1 N s 101 -3.667473 4 N s
44 -2.747443 2 C px 72 1.956224 3 O s
130 -1.811887 6 H s 140 -1.755623 7 H s
102 1.366976 4 N px 15 -1.073970 1 N px
Vector 25 Occ=0.000000D+00 E= 1.127272D-01
MO Center= -4.5D-01, 8.2D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.206319 2 C s 101 1.921187 4 N s
149 -1.760824 8 H s 119 -1.468718 5 H s
120 -1.461200 5 H s 43 1.404091 2 C s
44 -1.394930 2 C px 72 -1.310522 3 O s
139 -1.234121 7 H s 97 1.195009 4 N s
Vector 26 Occ=0.000000D+00 E= 1.144714D-01
MO Center= -8.5D-02, -2.9D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.091366 2 C px 14 5.887084 1 N s
101 -5.306779 4 N s 46 -3.966486 2 C pz
150 -3.690456 8 H s 120 3.333289 5 H s
104 -1.172590 4 N pz 119 -0.938346 5 H s
15 0.829123 1 N px 129 -0.781520 6 H s
Vector 27 Occ=0.000000D+00 E= 1.259844D-01
MO Center= -3.6D-01, 1.4D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.583107 4 N s 14 2.534605 1 N s
43 -2.033532 2 C s 16 1.485636 1 N py
39 -1.434412 2 C s 103 -1.344397 4 N py
46 1.223741 2 C pz 120 -0.778498 5 H s
139 -0.774067 7 H s 129 -0.660064 6 H s
Vector 28 Occ=0.000000D+00 E= 1.332927D-01
MO Center= 1.5D-03, 1.1D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.488206 4 N pz 43 -2.456479 2 C s
14 -2.259243 1 N s 39 -2.091644 2 C s
101 -2.098532 4 N s 150 1.669567 8 H s
120 1.624725 5 H s 15 1.602777 1 N px
97 1.351000 4 N s 44 -1.223235 2 C px
Vector 29 Occ=0.000000D+00 E= 1.361249D-01
MO Center= -7.1D-01, 6.7D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.959638 1 N pz 102 -2.466841 4 N px
46 -1.622010 2 C pz 129 1.623061 6 H s
44 1.583183 2 C px 149 1.507965 8 H s
119 -1.299219 5 H s 45 -1.268775 2 C py
130 1.235285 6 H s 139 -1.221628 7 H s
Vector 30 Occ=0.000000D+00 E= 1.463953D-01
MO Center= -7.8D-01, 1.6D-01, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.547407 6 H s 102 2.482315 4 N px
15 2.411465 1 N px 140 -2.207148 7 H s
14 -1.832402 1 N s 101 1.623909 4 N s
17 -1.440521 1 N pz 44 -1.429007 2 C px
10 1.054456 1 N s 104 -1.039647 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.558531D-01
MO Center= -2.2D-01, 1.1D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.271834 8 H s 120 2.111529 5 H s
140 -2.115476 7 H s 130 -1.768341 6 H s
72 1.382318 3 O s 17 -1.291609 1 N pz
14 -1.184592 1 N s 104 -1.181249 4 N pz
149 -1.021503 8 H s 10 1.010997 1 N s
Vector 32 Occ=0.000000D+00 E= 1.721922D-01
MO Center= -4.6D-01, 1.4D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.121957 6 H s 140 3.025677 7 H s
120 2.954873 5 H s 150 -2.810335 8 H s
102 1.936192 4 N px 17 -1.718400 1 N pz
14 1.339474 1 N s 101 -1.053808 4 N s
10 -0.863616 1 N s 129 0.862304 6 H s
Vector 33 Occ=0.000000D+00 E= 1.941065D-01
MO Center= -2.8D-01, -2.8D-02, -3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.678315 4 N s 14 5.363873 1 N s
129 -3.970768 6 H s 139 3.603623 7 H s
17 -2.799734 1 N pz 16 2.305271 1 N py
102 2.196917 4 N px 45 -1.935830 2 C py
103 1.812619 4 N py 130 -1.737394 6 H s
Vector 34 Occ=0.000000D+00 E= 2.057115D-01
MO Center= -3.7D-01, -3.3D-01, -6.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.311102 1 N pz 119 -3.742368 5 H s
139 3.005591 7 H s 129 2.729258 6 H s
43 -2.580540 2 C s 104 2.522315 4 N pz
39 -1.510964 2 C s 44 -1.331973 2 C px
102 1.236081 4 N px 120 -1.173977 5 H s
Vector 35 Occ=0.000000D+00 E= 2.129184D-01
MO Center= 2.4D-01, 5.5D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.897657 8 H s 102 4.802230 4 N px
119 2.838528 5 H s 43 -2.095835 2 C s
17 -2.075098 1 N pz 139 1.975547 7 H s
15 1.881141 1 N px 104 1.647538 4 N pz
150 -1.509352 8 H s 10 -1.494412 1 N s
Vector 36 Occ=0.000000D+00 E= 2.401060D-01
MO Center= -9.5D-02, 3.5D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.779372 2 C s 101 -13.758565 4 N s
14 -12.829956 1 N s 39 5.691383 2 C s
46 -3.566070 2 C pz 129 2.730467 6 H s
139 2.428059 7 H s 119 2.007091 5 H s
15 -1.928529 1 N px 104 -1.891113 4 N pz
Vector 37 Occ=0.000000D+00 E= 2.493643D-01
MO Center= 9.7D-02, -7.7D-02, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.062474 1 N s 101 -9.439589 4 N s
44 5.244484 2 C px 15 4.390094 1 N px
104 -3.890687 4 N pz 46 -2.648914 2 C pz
10 -2.098394 1 N s 120 2.090565 5 H s
150 -1.985694 8 H s 97 1.937720 4 N s
Vector 38 Occ=0.000000D+00 E= 2.660201D-01
MO Center= 7.1D-01, -1.0D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.228767 2 C s 43 5.116323 2 C s
72 -4.500495 3 O s 46 -4.189797 2 C pz
75 4.033319 3 O pz 101 -2.887569 4 N s
102 2.710504 4 N px 17 2.659768 1 N pz
73 2.264399 3 O px 44 -2.202490 2 C px
Vector 39 Occ=0.000000D+00 E= 2.842181D-01
MO Center= 5.8D-01, -8.3D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.619551 2 C py 74 -2.408306 3 O py
17 -1.612098 1 N pz 102 1.605998 4 N px
149 -1.170702 8 H s 119 1.150962 5 H s
103 -0.941062 4 N py 139 0.806000 7 H s
16 -0.789362 1 N py 130 -0.742924 6 H s
Vector 40 Occ=0.000000D+00 E= 2.888229D-01
MO Center= -1.5D-01, 5.4D-02, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.929409 2 C s 14 4.825330 1 N s
101 4.800551 4 N s 46 2.299600 2 C pz
10 1.510013 1 N s 97 1.494016 4 N s
129 -1.484958 6 H s 139 -1.283794 7 H s
119 -1.252364 5 H s 149 -1.214573 8 H s
Vector 41 Occ=0.000000D+00 E= 3.235315D-01
MO Center= 6.1D-01, -7.8D-02, 7.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.804220 1 N s 101 -9.624662 4 N s
44 8.348424 2 C px 46 -3.992699 2 C pz
150 -2.667927 8 H s 73 -2.650041 3 O px
120 2.441382 5 H s 40 2.373649 2 C px
119 -2.312540 5 H s 75 1.724206 3 O pz
Vector 42 Occ=0.000000D+00 E= 3.280100D-01
MO Center= 1.7D-01, -3.2D-02, 6.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.788830 3 O s 101 -6.790977 4 N s
43 4.771669 2 C s 14 -4.165520 1 N s
46 -4.137585 2 C pz 149 2.533268 8 H s
104 -2.509221 4 N pz 39 -2.140918 2 C s
68 -1.928238 3 O s 139 -1.742391 7 H s
Vector 43 Occ=0.000000D+00 E= 3.923477D-01
MO Center= -4.9D-02, 2.6D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.299312 1 N s 101 -2.243332 4 N s
44 1.837476 2 C px 139 1.806742 7 H s
129 -1.546968 6 H s 40 -1.225785 2 C px
46 -1.179582 2 C pz 100 1.024166 4 N pz
130 0.862190 6 H s 140 -0.836827 7 H s
Vector 44 Occ=0.000000D+00 E= 4.182346D-01
MO Center= 9.5D-02, 2.9D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.143588 3 O s 42 -3.264383 2 C pz
149 -2.826543 8 H s 119 -2.452198 5 H s
46 -2.430871 2 C pz 139 2.269988 7 H s
102 2.207112 4 N px 101 -2.192100 4 N s
14 -2.061630 1 N s 129 1.996924 6 H s
Vector 45 Occ=0.000000D+00 E= 4.935543D-01
MO Center= -1.0D+00, 1.7D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.190767 2 C s 43 4.911190 2 C s
35 -3.275879 2 C s 14 -2.640802 1 N s
72 -2.567633 3 O s 15 -2.427317 1 N px
129 -2.164483 6 H s 101 -1.972368 4 N s
56 -1.835056 2 C dyy 58 -1.773352 2 C dzz
Vector 46 Occ=0.000000D+00 E= 4.944348D-01
MO Center= 3.7D-01, 3.0D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.064241 2 C s 139 -3.505974 7 H s
104 -2.646026 4 N pz 129 2.289664 6 H s
44 2.124562 2 C px 149 -2.085870 8 H s
40 1.749229 2 C px 43 1.436869 2 C s
15 1.418216 1 N px 46 -1.286081 2 C pz
Vector 47 Occ=0.000000D+00 E= 5.409998D-01
MO Center= -4.0D-01, -3.5D-03, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.426928 2 C s 14 -9.859239 1 N s
101 -9.345909 4 N s 43 8.691048 2 C s
35 -4.875392 2 C s 97 -4.540101 4 N s
10 -4.284013 1 N s 119 2.936950 5 H s
149 2.738636 8 H s 42 -2.719807 2 C pz
center of mass
--------------
x = 0.03424540 y = 0.03157354 z = 0.08149010
moments of inertia (a.u.)
------------------
164.705546764579 -4.460684014688 6.411947894229
-4.460684014688 332.133976598083 18.615246902113
6.411947894229 18.615246902113 173.714179358886
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.766958 -0.132361 -0.132361 -0.502236
1 0 1 0 0.205932 -0.593797 -0.593797 1.393526
1 0 0 1 -1.403091 -0.587533 -0.587533 -0.228024
2 2 0 0 -14.598130 -58.168764 -58.168764 101.739397
2 1 1 0 -1.471819 -1.225217 -1.225217 0.978614
2 1 0 1 -2.572176 2.573435 2.573435 -7.719047
2 0 2 0 -19.615979 -10.717727 -10.717727 1.819475
2 0 1 1 0.638391 5.110645 5.110645 -9.582899
2 0 0 2 -17.088184 -54.764562 -54.764562 92.440939
Line search:
step= 1.00 grad=-2.0D-04 hess= 1.1D-04 energy= -225.358822 mode=downhill
new step= 0.87 predicted energy= -225.358824
--------
Step 11
--------
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 -1.31990180 -0.05817822 0.04984140
2 C 6.0000 0.06139264 0.00862718 0.11633622
3 O 8.0000 0.66583984 -0.09876177 1.16924899
4 N 7.0000 0.70187342 0.19997198 -1.09419484
5 H 1.0000 -1.77119760 0.10450552 0.93440609
6 H 1.0000 -1.79242599 0.33309748 -0.74899214
7 H 1.0000 0.23219766 0.00647172 -1.96533054
8 H 1.0000 1.69419208 0.03364886 -1.08187642
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.5713355027
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5071229719 1.3831827904 -0.2272545186
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1558.9
Time prior to 1st pass: 1559.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3588208064 -3.49D+02 2.78D-05 2.29D-05 1570.0
d= 0,ls=0.0,diis 2 -225.3588238803 -3.07D-06 9.04D-06 2.09D-06 1581.1
d= 0,ls=0.0,diis 3 -225.3588236523 2.28D-07 7.15D-06 4.51D-06 1592.2
Total DFT energy = -225.358823652324
One electron energy = -551.046039179493
Coulomb energy = 231.495540495318
Exchange-Corr. energy = -29.379660470805
Nuclear repulsion energy = 123.571335502656
Numeric. integr. density = 32.000003793598
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030711D+01
MO Center= 6.1D-02, 8.6D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565293 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.052465D+00
MO Center= 3.1D-01, -3.5D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.403451 3 O s 35 0.272145 2 C s
68 0.253041 3 O s 6 0.150799 1 N s
93 0.150009 4 N s
Vector 6 Occ=2.000000D+00 E=-9.284090D-01
MO Center= -1.0D-01, 4.1D-02, -1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297357 1 N s 93 0.297590 4 N s
64 -0.282297 3 O s 68 -0.197821 3 O s
97 0.150681 4 N s
Vector 7 Occ=2.000000D+00 E=-8.906500D-01
MO Center= -2.6D-01, 7.5D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.360459 4 N s 6 0.357641 1 N s
97 -0.185964 4 N s 10 0.180366 1 N s
Vector 8 Occ=2.000000D+00 E=-6.235098D-01
MO Center= -1.8D-01, 6.6D-02, -3.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320687 2 C s 7 0.187623 1 N px
96 0.155877 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.606933D-01
MO Center= -2.4D-01, 7.5D-02, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.218195 4 N pz 36 0.178273 2 C px
7 -0.164427 1 N px 138 -0.161834 7 H s
92 0.151191 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.477473D-01
MO Center= -3.3D-01, 7.5D-02, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216062 1 N pz 94 0.170577 4 N px
128 -0.155191 6 H s 5 0.153756 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.818181D-01
MO Center= -2.4D-01, 6.5D-02, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.231019 4 N px 9 -0.188909 1 N pz
118 -0.178673 5 H s 148 0.174384 8 H s
90 0.160899 4 N px
Vector 12 Occ=2.000000D+00 E=-4.331563D-01
MO Center= 5.9D-02, 6.8D-03, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247399 2 C py 66 0.192763 3 O py
33 0.166376 2 C py 95 0.162992 4 N py
70 0.158991 3 O py 8 0.156136 1 N py
Vector 13 Occ=2.000000D+00 E=-4.233086D-01
MO Center= 5.6D-01, -8.1D-02, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.309499 3 O s 67 0.287180 3 O pz
64 0.228791 3 O s 63 0.205489 3 O pz
38 -0.190240 2 C pz 71 0.186706 3 O pz
65 0.163412 3 O px
Vector 14 Occ=2.000000D+00 E=-2.899570D-01
MO Center= -4.4D-01, 2.9D-02, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.306232 1 N py 12 0.277595 1 N py
95 -0.274531 4 N py 99 -0.252911 4 N py
4 0.207654 1 N py 91 -0.185028 4 N py
Vector 15 Occ=2.000000D+00 E=-2.845336D-01
MO Center= 4.1D-01, -1.5D-03, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300676 3 O py 70 0.262853 3 O py
62 0.205568 3 O py 95 -0.196073 4 N py
99 -0.186888 4 N py 65 0.163224 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708154D-01
MO Center= 4.2D-01, -5.7D-02, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.315095 3 O px 69 0.282257 3 O px
61 0.217955 3 O px 67 -0.191959 3 O pz
71 -0.170925 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.621460D-02
MO Center= -8.8D-01, 2.2D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.849254 7 H s 130 -0.836942 6 H s
43 0.805666 2 C s 101 0.423501 4 N s
14 0.409780 1 N s 150 -0.318049 8 H s
120 -0.304916 5 H s 97 0.302930 4 N s
10 0.295401 1 N s 139 -0.278660 7 H s
Vector 18 Occ=0.000000D+00 E= 2.562768D-03
MO Center= -5.7D-01, 1.8D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.165465 5 H s 150 -1.152202 8 H s
130 1.115669 6 H s 140 -1.100970 7 H s
44 1.059962 2 C px 46 -0.610653 2 C pz
15 0.463960 1 N px 104 -0.391091 4 N pz
129 0.255384 6 H s 139 -0.248746 7 H s
Vector 19 Occ=0.000000D+00 E= 2.082834D-02
MO Center= -1.2D-01, 1.3D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.696901 8 H s 120 1.565595 5 H s
140 -1.462852 7 H s 130 -1.365303 6 H s
43 1.000161 2 C s 14 -0.684015 1 N s
101 -0.674266 4 N s 17 -0.517497 1 N pz
104 -0.513603 4 N pz 39 0.435746 2 C s
Vector 20 Occ=0.000000D+00 E= 3.358258D-02
MO Center= -9.1D-02, -3.8D-03, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.028017 5 H s 150 -0.868786 8 H s
130 -0.720150 6 H s 41 0.610274 2 C py
140 0.595432 7 H s 17 -0.386341 1 N pz
129 -0.368389 6 H s 139 0.349614 7 H s
37 0.333697 2 C py 104 0.282684 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.443643D-02
MO Center= -4.5D-01, 1.4D-01, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.776682 6 H s 140 -2.725069 7 H s
120 -2.091602 5 H s 150 2.044815 8 H s
102 -0.860578 4 N px 17 0.810921 1 N pz
14 -0.774319 1 N s 101 0.752386 4 N s
149 0.409757 8 H s 119 -0.398639 5 H s
Vector 22 Occ=0.000000D+00 E= 6.607016D-02
MO Center= 3.7D-02, 2.8D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.880304 2 C s 101 -2.428655 4 N s
14 -2.320825 1 N s 72 -2.327868 3 O s
150 -1.148441 8 H s 120 -1.100862 5 H s
39 0.807574 2 C s 10 0.568944 1 N s
97 0.542688 4 N s 130 -0.544970 6 H s
Vector 23 Occ=0.000000D+00 E= 6.938911D-02
MO Center= 3.7D-02, -2.3D-01, 3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.935915 2 C py 14 0.894860 1 N s
44 0.662340 2 C px 43 -0.648074 2 C s
15 0.584126 1 N px 104 -0.583824 4 N pz
120 0.555643 5 H s 74 -0.526639 3 O py
101 -0.523225 4 N s 16 -0.454007 1 N py
Vector 24 Occ=0.000000D+00 E= 8.833776D-02
MO Center= 3.8D-01, -4.6D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.048071 2 C s 46 -4.602225 2 C pz
14 -3.684645 1 N s 101 -3.674537 4 N s
44 -2.745482 2 C px 72 1.953760 3 O s
130 -1.809508 6 H s 140 -1.755149 7 H s
102 1.367928 4 N px 15 -1.072665 1 N px
Vector 25 Occ=0.000000D+00 E= 1.127224D-01
MO Center= -4.3D-01, 8.0D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.199661 2 C s 101 1.983469 4 N s
149 -1.764184 8 H s 120 -1.495191 5 H s
44 -1.470464 2 C px 119 -1.457631 5 H s
43 1.389910 2 C s 72 -1.306390 3 O s
139 -1.235886 7 H s 46 1.190981 2 C pz
Vector 26 Occ=0.000000D+00 E= 1.144756D-01
MO Center= -9.6D-02, -3.3D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.077797 2 C px 14 5.890180 1 N s
101 -5.272292 4 N s 46 -3.947960 2 C pz
150 -3.690263 8 H s 120 3.315123 5 H s
104 -1.174141 4 N pz 119 -0.958557 5 H s
15 0.820734 1 N px 129 -0.790819 6 H s
Vector 27 Occ=0.000000D+00 E= 1.260427D-01
MO Center= -3.6D-01, 1.4D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.588722 4 N s 14 2.509528 1 N s
43 -2.028721 2 C s 16 1.485056 1 N py
39 -1.430966 2 C s 103 -1.342444 4 N py
46 1.233629 2 C pz 120 -0.788476 5 H s
139 -0.774677 7 H s 129 -0.654268 6 H s
Vector 28 Occ=0.000000D+00 E= 1.332869D-01
MO Center= 3.5D-03, 1.1D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.491489 4 N pz 43 -2.454208 2 C s
14 -2.257093 1 N s 101 -2.101401 4 N s
39 -2.086838 2 C s 150 1.665825 8 H s
120 1.624902 5 H s 15 1.600189 1 N px
97 1.352823 4 N s 44 -1.217753 2 C px
Vector 29 Occ=0.000000D+00 E= 1.362028D-01
MO Center= -7.0D-01, 6.7D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.959973 1 N pz 102 -2.468545 4 N px
46 -1.619115 2 C pz 129 1.623721 6 H s
44 1.573400 2 C px 149 1.505879 8 H s
119 -1.299314 5 H s 45 -1.270865 2 C py
130 1.233960 6 H s 139 -1.218956 7 H s
Vector 30 Occ=0.000000D+00 E= 1.464106D-01
MO Center= -7.8D-01, 1.6D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.550429 6 H s 102 2.482511 4 N px
15 2.417214 1 N px 140 -2.199325 7 H s
14 -1.821209 1 N s 101 1.613560 4 N s
17 -1.437346 1 N pz 44 -1.418886 2 C px
10 1.054129 1 N s 104 -1.037080 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.558642D-01
MO Center= -2.1D-01, 1.1D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.276873 8 H s 140 -2.131339 7 H s
120 2.108067 5 H s 130 -1.753932 6 H s
72 1.385951 3 O s 17 -1.292809 1 N pz
14 -1.197652 1 N s 104 -1.191642 4 N pz
10 1.013224 1 N s 149 -1.017987 8 H s
Vector 32 Occ=0.000000D+00 E= 1.722109D-01
MO Center= -4.7D-01, 1.4D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.131454 6 H s 140 3.025456 7 H s
120 2.958032 5 H s 150 -2.801483 8 H s
102 1.943001 4 N px 17 -1.726461 1 N pz
14 1.340854 1 N s 101 -1.059175 4 N s
10 -0.861601 1 N s 129 0.857132 6 H s
Vector 33 Occ=0.000000D+00 E= 1.941592D-01
MO Center= -2.8D-01, -2.9D-02, -3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.681202 4 N s 14 5.345654 1 N s
129 -3.975725 6 H s 139 3.601818 7 H s
17 -2.789778 1 N pz 16 2.296746 1 N py
102 2.173010 4 N px 45 -1.923170 2 C py
103 1.798004 4 N py 130 -1.739334 6 H s
Vector 34 Occ=0.000000D+00 E= 2.057187D-01
MO Center= -3.8D-01, -3.4D-01, -6.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.333540 1 N pz 119 -3.774314 5 H s
139 2.975110 7 H s 129 2.726690 6 H s
43 -2.553500 2 C s 104 2.498119 4 N pz
39 -1.505702 2 C s 44 -1.341047 2 C px
120 -1.184564 5 H s 102 1.170905 4 N px
Vector 35 Occ=0.000000D+00 E= 2.130857D-01
MO Center= 2.6D-01, 5.6D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.907131 8 H s 102 4.844567 4 N px
119 2.796731 5 H s 43 -2.122406 2 C s
17 -2.053407 1 N pz 139 2.049880 7 H s
15 1.881697 1 N px 104 1.691733 4 N pz
150 -1.508552 8 H s 10 -1.497883 1 N s
Vector 36 Occ=0.000000D+00 E= 2.401197D-01
MO Center= -9.4D-02, 3.5D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.774586 2 C s 101 -13.770471 4 N s
14 -12.819201 1 N s 39 5.692947 2 C s
46 -3.572422 2 C pz 129 2.733973 6 H s
139 2.419430 7 H s 119 2.004179 5 H s
15 -1.922509 1 N px 104 -1.900577 4 N pz
Vector 37 Occ=0.000000D+00 E= 2.493847D-01
MO Center= 9.6D-02, -7.9D-02, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.077264 1 N s 101 -9.416990 4 N s
44 5.239248 2 C px 15 4.396043 1 N px
104 -3.886123 4 N pz 46 -2.646730 2 C pz
10 -2.101330 1 N s 120 2.089063 5 H s
150 -1.985211 8 H s 97 1.938590 4 N s
Vector 38 Occ=0.000000D+00 E= 2.660844D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.226843 2 C s 43 5.118229 2 C s
72 -4.504988 3 O s 46 -4.187429 2 C pz
75 4.037064 3 O pz 101 -2.860334 4 N s
102 2.717666 4 N px 17 2.666581 1 N pz
73 2.266234 3 O px 44 -2.222659 2 C px
Vector 39 Occ=0.000000D+00 E= 2.841912D-01
MO Center= 5.8D-01, -7.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.624482 2 C py 74 -2.411481 3 O py
102 1.629360 4 N px 17 -1.596585 1 N pz
149 -1.169300 8 H s 119 1.159989 5 H s
103 -0.939173 4 N py 139 0.834641 7 H s
16 -0.795101 1 N py 130 -0.750568 6 H s
Vector 40 Occ=0.000000D+00 E= 2.888574D-01
MO Center= -1.5D-01, 5.2D-02, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.934631 2 C s 14 4.820372 1 N s
101 4.786521 4 N s 46 2.309797 2 C pz
10 1.508331 1 N s 97 1.492348 4 N s
129 -1.488455 6 H s 139 -1.276523 7 H s
119 -1.247428 5 H s 149 -1.214156 8 H s
Vector 41 Occ=0.000000D+00 E= 3.234771D-01
MO Center= 5.7D-01, -8.6D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.665994 1 N s 101 -9.817927 4 N s
44 8.311916 2 C px 46 -4.119372 2 C pz
73 -2.681727 3 O px 150 -2.652989 8 H s
120 2.472935 5 H s 40 2.373590 2 C px
119 -2.267384 5 H s 149 1.707146 8 H s
Vector 42 Occ=0.000000D+00 E= 3.280998D-01
MO Center= 2.1D-01, -2.6D-02, 6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.846410 3 O s 101 -6.486441 4 N s
43 4.787384 2 C s 14 -4.522738 1 N s
46 -4.008182 2 C pz 104 -2.509632 4 N pz
149 2.490644 8 H s 39 -2.160306 2 C s
68 -1.928676 3 O s 139 -1.790466 7 H s
Vector 43 Occ=0.000000D+00 E= 3.923978D-01
MO Center= -4.8D-02, 2.5D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.303641 1 N s 101 -2.249581 4 N s
44 1.834803 2 C px 139 1.817906 7 H s
129 -1.548522 6 H s 40 -1.231338 2 C px
46 -1.186671 2 C pz 100 1.026105 4 N pz
130 0.858448 6 H s 140 -0.835440 7 H s
Vector 44 Occ=0.000000D+00 E= 4.184769D-01
MO Center= 9.0D-02, 3.0D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.129829 3 O s 42 -3.273568 2 C pz
149 -2.829431 8 H s 119 -2.462543 5 H s
46 -2.428201 2 C pz 139 2.278154 7 H s
102 2.211941 4 N px 101 -2.198253 4 N s
14 -2.052363 1 N s 129 2.007066 6 H s
Vector 45 Occ=0.000000D+00 E= 4.937068D-01
MO Center= -7.8D-01, 1.5D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.613789 2 C s 43 5.038087 2 C s
35 -3.385934 2 C s 72 -2.686566 3 O s
14 -2.585656 1 N s 15 -2.202887 1 N px
101 -2.025785 4 N s 56 -1.899279 2 C dyy
129 -1.838604 6 H s 58 -1.828238 2 C dzz
Vector 46 Occ=0.000000D+00 E= 4.944997D-01
MO Center= 1.5D-01, 5.3D-02, -9.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.477931 7 H s 129 -2.569095 6 H s
104 2.553674 4 N pz 39 -2.347684 2 C s
44 -2.280523 2 C px 149 2.014858 8 H s
40 -1.845666 2 C px 15 -1.744529 1 N px
46 1.257962 2 C pz 119 -1.149167 5 H s
Vector 47 Occ=0.000000D+00 E= 5.409603D-01
MO Center= -4.0D-01, -8.8D-03, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.452452 2 C s 14 -9.868531 1 N s
101 -9.336148 4 N s 43 8.700273 2 C s
35 -4.882924 2 C s 97 -4.528443 4 N s
10 -4.288025 1 N s 119 2.930687 5 H s
149 2.736953 8 H s 42 -2.717290 2 C pz
center of mass
--------------
x = 0.03407292 y = 0.03119044 z = 0.08152059
moments of inertia (a.u.)
------------------
164.653826299649 -4.456896746867 6.449031674917
-4.456896746867 332.084308077214 18.515507485264
6.449031674917 18.515507485264 173.657888686942
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.764856 -0.128867 -0.128867 -0.507123
1 0 1 0 0.206359 -0.588412 -0.588412 1.383183
1 0 0 1 -1.402078 -0.587412 -0.587412 -0.227255
2 2 0 0 -14.599626 -58.164017 -58.164017 101.728408
2 1 1 0 -1.471569 -1.224077 -1.224077 0.976584
2 1 0 1 -2.568688 2.584988 2.584988 -7.738664
2 0 2 0 -19.614730 -10.709311 -10.709311 1.803893
2 0 1 1 0.630358 5.083819 5.083819 -9.537279
2 0 0 2 -17.082755 -54.757486 -54.757486 92.432217
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.494253 -0.109941 0.094187 -0.000653 -0.000494 0.002283
2 C 0.116015 0.016303 0.219844 -0.001866 0.000929 -0.001477
3 O 1.258255 -0.186633 2.209560 0.000892 -0.001011 0.003406
4 N 1.326348 0.377892 -2.067728 0.001683 -0.000684 0.000986
5 H -3.347078 0.197487 1.765771 0.000142 0.000966 0.000072
6 H -3.387194 0.629463 -1.415390 -0.000584 -0.000836 -0.001192
7 H 0.438790 0.012230 -3.713936 -0.000783 0.000772 -0.003305
8 H 3.201559 0.063587 -2.044450 0.001170 0.000357 -0.000773
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.03 |
----------------------------------------
| WALL | 0.04 | 33.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -225.35882365 -8.5D-05 0.00341 0.00141 0.00580 0.01566 1632.1
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1631.8
Time prior to 1st pass: 1631.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3587537695 -3.49D+02 2.29D-04 8.77D-04 1642.9
d= 0,ls=0.0,diis 2 -225.3588766249 -1.23D-04 3.96D-05 2.93D-05 1653.8
d= 0,ls=0.0,diis 3 -225.3588738785 2.75D-06 2.79D-05 6.24D-05 1665.0
d= 0,ls=0.0,diis 4 -225.3588790643 -5.19D-06 7.55D-06 3.85D-06 1676.2
d= 0,ls=0.0,diis 5 -225.3588794140 -3.50D-07 1.59D-06 2.35D-07 1687.4
Total DFT energy = -225.358879414049
One electron energy = -551.105011547962
Coulomb energy = 231.524769488912
Exchange-Corr. energy = -29.380886313809
Nuclear repulsion energy = 123.602248958809
Numeric. integr. density = 32.000003925849
Total iterative time = 55.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030708D+01
MO Center= 6.2D-02, 5.9D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565290 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054019D+00
MO Center= 3.1D-01, -3.5D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405765 3 O s 35 0.271662 2 C s
68 0.253872 3 O s
Vector 6 Occ=2.000000D+00 E=-9.287087D-01
MO Center= -1.1D-01, 4.4D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.299684 1 N s 93 0.297647 4 N s
64 -0.278530 3 O s 68 -0.195409 3 O s
97 0.150078 4 N s
Vector 7 Occ=2.000000D+00 E=-8.903349D-01
MO Center= -2.6D-01, 7.7D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.361013 4 N s 6 0.356823 1 N s
97 -0.185184 4 N s 10 0.180485 1 N s
Vector 8 Occ=2.000000D+00 E=-6.227683D-01
MO Center= -2.0D-01, 6.8D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.321243 2 C s 7 0.189512 1 N px
96 0.154629 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.603651D-01
MO Center= -2.8D-01, 7.6D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.213860 4 N pz 36 0.177779 2 C px
7 -0.164374 1 N px 138 -0.155928 7 H s
128 0.150923 6 H s
Vector 10 Occ=2.000000D+00 E=-5.471703D-01
MO Center= -2.9D-01, 7.7D-02, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.212709 1 N pz 94 0.170812 4 N px
5 0.151416 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.809922D-01
MO Center= -2.2D-01, 6.8D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.232970 4 N px 9 -0.186993 1 N pz
118 -0.177033 5 H s 148 0.175720 8 H s
90 0.162133 4 N px
Vector 12 Occ=2.000000D+00 E=-4.335276D-01
MO Center= 6.6D-02, 9.5D-03, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246549 2 C py 66 0.193156 3 O py
33 0.165949 2 C py 95 0.160992 4 N py
70 0.159335 3 O py 8 0.154214 1 N py
Vector 13 Occ=2.000000D+00 E=-4.242617D-01
MO Center= 5.6D-01, -8.1D-02, 9.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.309954 3 O s 67 0.285812 3 O pz
64 0.228694 3 O s 63 0.204691 3 O pz
38 -0.191663 2 C pz 71 0.185066 3 O pz
65 0.164670 3 O px
Vector 14 Occ=2.000000D+00 E=-2.900958D-01
MO Center= -3.7D-01, 5.6D-02, -4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.297171 1 N py 95 -0.285409 4 N py
12 0.269690 1 N py 99 -0.262735 4 N py
4 0.201412 1 N py 91 -0.192758 4 N py
Vector 15 Occ=2.000000D+00 E=-2.856825D-01
MO Center= 3.4D-01, -1.4D-02, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301034 3 O py 70 0.262999 3 O py
62 0.205784 3 O py 95 -0.177559 4 N py
99 -0.169474 4 N py 65 0.164672 3 O px
69 0.150338 3 O px
Vector 16 Occ=2.000000D+00 E=-2.713950D-01
MO Center= 4.1D-01, -5.4D-02, 7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.314095 3 O px 69 0.281025 3 O px
61 0.217202 3 O px 67 -0.190521 3 O pz
71 -0.169791 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.606640D-02
MO Center= -8.7D-01, 2.1D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.848085 7 H s 130 -0.832073 6 H s
43 0.801974 2 C s 101 0.426074 4 N s
14 0.410450 1 N s 150 -0.320630 8 H s
120 -0.310062 5 H s 97 0.300125 4 N s
10 0.295515 1 N s 139 -0.277359 7 H s
Vector 18 Occ=0.000000D+00 E= 2.521105D-03
MO Center= -5.6D-01, 1.7D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.165622 5 H s 150 -1.152476 8 H s
130 1.107294 6 H s 140 -1.097847 7 H s
44 1.055083 2 C px 46 -0.612384 2 C pz
15 0.463714 1 N px 104 -0.393732 4 N pz
129 0.257419 6 H s 139 -0.248141 7 H s
Vector 19 Occ=0.000000D+00 E= 2.091420D-02
MO Center= -1.2D-01, 1.3D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.697264 8 H s 120 1.558373 5 H s
140 -1.458682 7 H s 130 -1.379365 6 H s
43 1.017122 2 C s 14 -0.694150 1 N s
101 -0.668289 4 N s 17 -0.520216 1 N pz
104 -0.502052 4 N pz 39 0.438073 2 C s
Vector 20 Occ=0.000000D+00 E= 3.357083D-02
MO Center= -1.3D-01, 4.0D-03, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.081091 5 H s 150 -0.836893 8 H s
130 -0.718168 6 H s 41 0.605568 2 C py
140 0.592357 7 H s 17 -0.396354 1 N pz
129 -0.372377 6 H s 139 0.346302 7 H s
37 0.332517 2 C py 104 0.292413 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.445159D-02
MO Center= -4.3D-01, 1.3D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.772799 6 H s 140 -2.718379 7 H s
120 -2.049363 5 H s 150 2.052338 8 H s
102 -0.845286 4 N px 17 0.798049 1 N pz
101 0.763730 4 N s 14 -0.732649 1 N s
149 0.401700 8 H s 119 -0.392192 5 H s
Vector 22 Occ=0.000000D+00 E= 6.603956D-02
MO Center= 7.7D-02, -1.7D-01, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.875122 2 C s 14 -2.411447 1 N s
72 -2.345948 3 O s 101 -2.312791 4 N s
120 -1.189355 5 H s 150 -1.077530 8 H s
39 0.824351 2 C s 97 0.553923 4 N s
10 0.542247 1 N s 42 0.537806 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.922234D-02
MO Center= 2.0D-02, 2.0D-01, 8.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.951811 2 C py 101 -0.927821 4 N s
44 0.668364 2 C px 104 -0.659110 4 N pz
43 0.606510 2 C s 150 -0.558873 8 H s
15 0.540912 1 N px 74 -0.534247 3 O py
14 0.514158 1 N s 16 -0.469668 1 N py
Vector 24 Occ=0.000000D+00 E= 8.826689D-02
MO Center= 3.7D-01, -4.9D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.063122 2 C s 46 -4.626198 2 C pz
101 -3.717910 4 N s 14 -3.660740 1 N s
44 -2.695461 2 C px 72 1.950547 3 O s
130 -1.798875 6 H s 140 -1.782782 7 H s
102 1.333966 4 N px 15 -1.070842 1 N px
Vector 25 Occ=0.000000D+00 E= 1.130344D-01
MO Center= -3.6D-01, 5.2D-02, -1.2D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.287246 4 N s 39 2.214443 2 C s
44 -2.061765 2 C px 120 -1.758824 5 H s
149 -1.743487 8 H s 43 1.519563 2 C s
46 1.434162 2 C pz 119 -1.392000 5 H s
72 -1.262166 3 O s 139 -1.214286 7 H s
Vector 26 Occ=0.000000D+00 E= 1.143839D-01
MO Center= -1.9D-01, -3.1D-02, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.914242 2 C px 14 5.871612 1 N s
101 -5.001387 4 N s 46 -3.771083 2 C pz
150 -3.671597 8 H s 120 3.173093 5 H s
104 -1.113632 4 N pz 119 -1.071142 5 H s
129 -0.880962 6 H s 17 0.779058 1 N pz
Vector 27 Occ=0.000000D+00 E= 1.260015D-01
MO Center= -3.5D-01, 1.8D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.878534 4 N s 14 2.348905 1 N s
43 -2.046344 2 C s 16 1.471904 1 N py
39 -1.447419 2 C s 103 -1.381819 4 N py
46 1.358640 2 C pz 120 -0.897001 5 H s
139 -0.844177 7 H s 119 -0.655717 5 H s
Vector 28 Occ=0.000000D+00 E= 1.334226D-01
MO Center= 3.6D-02, 1.1D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.500570 4 N pz 43 -2.447556 2 C s
14 -2.251398 1 N s 39 -2.054886 2 C s
101 -2.040330 4 N s 150 1.684120 8 H s
120 1.591121 5 H s 15 1.582196 1 N px
97 1.364481 4 N s 44 -1.301255 2 C px
Vector 29 Occ=0.000000D+00 E= 1.356927D-01
MO Center= -7.4D-01, 8.6D-02, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.922722 1 N pz 102 -2.418750 4 N px
46 -1.712951 2 C pz 129 1.616815 6 H s
44 1.588654 2 C px 149 1.541423 8 H s
130 1.233322 6 H s 45 -1.225300 2 C py
119 -1.228231 5 H s 139 -1.181430 7 H s
Vector 30 Occ=0.000000D+00 E= 1.466340D-01
MO Center= -7.7D-01, 1.6D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.558009 6 H s 102 2.452257 4 N px
15 2.399506 1 N px 140 -2.210399 7 H s
14 -1.762365 1 N s 101 1.732430 4 N s
17 -1.448357 1 N pz 44 -1.399315 2 C px
10 1.052206 1 N s 104 -1.037781 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.560308D-01
MO Center= -2.1D-01, 1.1D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.266190 8 H s 140 -2.138320 7 H s
120 2.112758 5 H s 130 -1.754718 6 H s
72 1.367629 3 O s 17 -1.272138 1 N pz
104 -1.183090 4 N pz 14 -1.138124 1 N s
149 -1.033861 8 H s 10 1.005584 1 N s
Vector 32 Occ=0.000000D+00 E= 1.723842D-01
MO Center= -4.5D-01, 1.3D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.138906 6 H s 140 2.998818 7 H s
120 2.926455 5 H s 150 -2.777096 8 H s
102 1.854932 4 N px 17 -1.734142 1 N pz
14 1.255461 1 N s 101 -1.103602 4 N s
97 0.846670 4 N s 10 -0.816610 1 N s
Vector 33 Occ=0.000000D+00 E= 1.940834D-01
MO Center= -2.5D-01, -2.4D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.777940 4 N s 14 5.419635 1 N s
129 -3.914235 6 H s 139 3.700248 7 H s
17 -2.884254 1 N pz 102 2.400395 4 N px
16 2.354345 1 N py 45 -2.007834 2 C py
103 1.898482 4 N py 130 -1.681327 6 H s
Vector 34 Occ=0.000000D+00 E= 2.055639D-01
MO Center= -3.2D-01, -2.7D-01, -9.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.194721 1 N pz 119 -3.596377 5 H s
139 3.081872 7 H s 43 -2.944537 2 C s
129 2.757154 6 H s 104 2.619791 4 N pz
39 -1.653759 2 C s 102 1.477732 4 N px
14 1.267654 1 N s 44 -1.236480 2 C px
Vector 35 Occ=0.000000D+00 E= 2.116278D-01
MO Center= 1.5D-01, 4.6D-01, -2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.723655 8 H s 102 4.541941 4 N px
119 3.077441 5 H s 17 -2.057646 1 N pz
15 1.825428 1 N px 150 -1.572914 8 H s
139 1.552746 7 H s 10 -1.465889 1 N s
43 -1.429751 2 C s 104 1.325109 4 N pz
Vector 36 Occ=0.000000D+00 E= 2.403868D-01
MO Center= -9.3D-02, 6.0D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.783773 2 C s 101 -13.671494 4 N s
14 -12.924240 1 N s 39 5.667589 2 C s
46 -3.500062 2 C pz 129 2.754797 6 H s
139 2.421123 7 H s 15 -2.009220 1 N px
149 1.965271 8 H s 104 -1.895301 4 N pz
Vector 37 Occ=0.000000D+00 E= 2.491562D-01
MO Center= 1.0D-01, -6.6D-02, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.910659 1 N s 101 -9.437614 4 N s
44 5.200294 2 C px 15 4.355085 1 N px
104 -3.903003 4 N pz 46 -2.632563 2 C pz
10 -2.099272 1 N s 120 2.071300 5 H s
150 -1.981509 8 H s 97 1.952570 4 N s
Vector 38 Occ=0.000000D+00 E= 2.651134D-01
MO Center= 7.0D-01, -1.3D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.260426 2 C s 43 5.043164 2 C s
72 -4.646894 3 O s 46 -4.098913 2 C pz
75 4.019896 3 O pz 17 2.810331 1 N pz
101 -2.764277 4 N s 102 2.514717 4 N px
73 2.324316 3 O px 44 -2.126701 2 C px
Vector 39 Occ=0.000000D+00 E= 2.839580D-01
MO Center= 5.9D-01, -2.1D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.651879 2 C py 74 -2.424197 3 O py
102 1.569471 4 N px 17 -1.486132 1 N pz
119 1.190609 5 H s 149 -1.046978 8 H s
101 -0.967341 4 N s 103 -0.920332 4 N py
139 0.909233 7 H s 16 -0.833659 1 N py
Vector 40 Occ=0.000000D+00 E= 2.887017D-01
MO Center= -1.5D-01, 4.8D-02, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.959681 2 C s 101 4.838402 4 N s
14 4.809951 1 N s 46 2.342976 2 C pz
129 -1.555021 6 H s 10 1.494719 1 N s
97 1.500524 4 N s 149 -1.319379 8 H s
139 -1.251548 7 H s 119 -1.159048 5 H s
Vector 41 Occ=0.000000D+00 E= 3.231675D-01
MO Center= 4.1D-01, -1.1D-01, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.918184 1 N s 101 -10.659394 4 N s
44 8.052715 2 C px 46 -4.642645 2 C pz
73 -2.777276 3 O px 120 2.570917 5 H s
150 -2.562316 8 H s 40 2.340731 2 C px
119 -2.065603 5 H s 149 2.019630 8 H s
Vector 42 Occ=0.000000D+00 E= 3.267389D-01
MO Center= 4.0D-01, -2.3D-02, 5.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.780681 3 O s 14 -6.093193 1 N s
101 -5.202473 4 N s 43 4.945992 2 C s
46 -3.507809 2 C pz 44 -2.329950 2 C px
104 -2.254664 4 N pz 149 2.106932 8 H s
39 -2.028539 2 C s 68 -1.924120 3 O s
Vector 43 Occ=0.000000D+00 E= 3.917096D-01
MO Center= -4.1D-02, 1.5D-02, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.387157 4 N s 14 2.235057 1 N s
44 1.854574 2 C px 139 1.760534 7 H s
129 -1.535037 6 H s 40 -1.259223 2 C px
46 -1.254398 2 C pz 100 1.006582 4 N pz
140 -0.874730 7 H s 130 0.826717 6 H s
Vector 44 Occ=0.000000D+00 E= 4.186983D-01
MO Center= 6.6D-02, 2.8D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.204206 3 O s 42 -3.280814 2 C pz
149 -2.673632 8 H s 119 -2.536850 5 H s
46 -2.396832 2 C pz 101 -2.165400 4 N s
14 -2.136603 1 N s 139 2.119611 7 H s
129 2.063151 6 H s 102 2.003276 4 N px
Vector 45 Occ=0.000000D+00 E= 4.940690D-01
MO Center= -1.2D+00, 1.9D-01, -1.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.193564 2 C s 43 4.519819 2 C s
35 -3.001948 2 C s 15 -2.637065 1 N px
129 -2.597210 6 H s 14 -2.520523 1 N s
72 -2.380452 3 O s 101 -1.790930 4 N s
119 -1.742581 5 H s 56 -1.678366 2 C dyy
Vector 46 Occ=0.000000D+00 E= 4.942005D-01
MO Center= 5.8D-01, -1.6D-03, -1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.745381 2 C s 139 -3.298119 7 H s
104 -2.645885 4 N pz 43 2.572202 2 C s
149 -2.069240 8 H s 129 1.921280 6 H s
35 -1.826208 2 C s 44 1.772883 2 C px
40 1.544887 2 C px 72 -1.446001 3 O s
Vector 47 Occ=0.000000D+00 E= 5.413749D-01
MO Center= -4.0D-01, -5.2D-03, -6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.325706 2 C s 14 -9.927604 1 N s
101 -9.286403 4 N s 43 8.611919 2 C s
35 -4.855799 2 C s 10 -4.447141 1 N s
97 -4.434730 4 N s 119 2.908666 5 H s
149 2.872577 8 H s 42 -2.639716 2 C pz
center of mass
--------------
x = 0.03390926 y = 0.03629397 z = 0.08027619
moments of inertia (a.u.)
------------------
164.669535005108 -4.792070866838 6.493629373113
-4.792070866838 331.732493915790 19.031170289690
6.493629373113 19.031170289690 173.677903386182
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.763625 -0.125868 -0.125868 -0.511890
1 0 1 0 0.182756 -0.671253 -0.671253 1.525263
1 0 0 1 -1.384569 -0.561263 -0.561263 -0.262043
2 2 0 0 -14.612248 -58.120555 -58.120555 101.628862
2 1 1 0 -1.504542 -1.320656 -1.320656 1.136770
2 1 0 1 -2.548125 2.607609 2.607609 -7.763344
2 0 2 0 -19.619507 -10.765942 -10.765942 1.912377
2 0 1 1 0.677081 5.220339 5.220339 -9.763597
2 0 0 2 -17.097280 -54.707242 -54.707242 92.317204
Line search:
step= 1.00 grad=-9.2D-05 hess= 3.6D-05 energy= -225.358879 mode=downhill
new step= 1.26 predicted energy= -225.358882
--------
Step 12
--------
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 -1.31941810 -0.05653298 0.04901926
2 C 6.0000 0.06250193 0.00523201 0.11670401
3 O 8.0000 0.66495804 -0.09674348 1.16711485
4 N 7.0000 0.70096229 0.21465230 -1.09507053
5 H 1.0000 -1.77117884 0.09959075 0.93401733
6 H 1.0000 -1.79150967 0.33659956 -0.74832876
7 H 1.0000 0.23321395 -0.00131101 -1.96216528
8 H 1.0000 1.69244064 0.02789561 -1.08185212
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6096858116
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5131525273 1.5629060337 -0.2712604632
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1688.0
Time prior to 1st pass: 1688.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3588725118 -3.49D+02 5.99D-05 6.16D-05 1699.1
d= 0,ls=0.0,diis 2 -225.3588810980 -8.59D-06 1.18D-05 2.66D-06 1710.1
d= 0,ls=0.0,diis 3 -225.3588807457 3.52D-07 8.54D-06 6.72D-06 1721.2
Total DFT energy = -225.358880745700
One electron energy = -551.114970934136
Coulomb energy = 231.527052863817
Exchange-Corr. energy = -29.380648486972
Nuclear repulsion energy = 123.609685811591
Numeric. integr. density = 32.000003948497
Total iterative time = 33.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030701D+01
MO Center= 6.2D-02, 5.2D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565288 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054435D+00
MO Center= 3.2D-01, -3.5D-02, 5.7D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406431 3 O s 35 0.271501 2 C s
68 0.254133 3 O s
Vector 6 Occ=2.000000D+00 E=-9.287664D-01
MO Center= -1.2D-01, 4.4D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.300399 1 N s 93 0.297583 4 N s
64 -0.277495 3 O s 68 -0.194753 3 O s
Vector 7 Occ=2.000000D+00 E=-8.902216D-01
MO Center= -2.6D-01, 7.8D-02, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.361227 4 N s 6 0.356531 1 N s
97 -0.184992 4 N s 10 0.180482 1 N s
Vector 8 Occ=2.000000D+00 E=-6.225421D-01
MO Center= -2.0D-01, 6.8D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.321400 2 C s 7 0.190044 1 N px
96 0.154243 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.602472D-01
MO Center= -3.0D-01, 7.6D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.212569 4 N pz 36 0.177562 2 C px
7 -0.164275 1 N px 138 -0.154230 7 H s
128 0.152466 6 H s
Vector 10 Occ=2.000000D+00 E=-5.469834D-01
MO Center= -2.8D-01, 7.8D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.211679 1 N pz 94 0.170800 4 N px
5 0.150695 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.807386D-01
MO Center= -2.1D-01, 6.9D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.233509 4 N px 9 -0.186448 1 N pz
118 -0.176568 5 H s 148 0.176100 8 H s
90 0.162472 4 N px
Vector 12 Occ=2.000000D+00 E=-4.336194D-01
MO Center= 6.8D-02, 1.0D-02, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246264 2 C py 66 0.193259 3 O py
33 0.165796 2 C py 95 0.160377 4 N py
70 0.159424 3 O py 8 0.153629 1 N py
Vector 13 Occ=2.000000D+00 E=-4.245468D-01
MO Center= 5.6D-01, -8.2D-02, 9.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.309905 3 O s 67 0.285354 3 O pz
64 0.228555 3 O s 63 0.204410 3 O pz
38 -0.192079 2 C pz 71 0.184575 3 O pz
65 0.165041 3 O px
Vector 14 Occ=2.000000D+00 E=-2.901178D-01
MO Center= -3.5D-01, 6.4D-02, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.294018 1 N py 95 -0.288698 4 N py
12 0.266928 1 N py 99 -0.265737 4 N py
4 0.199244 1 N py 91 -0.195090 4 N py
Vector 15 Occ=2.000000D+00 E=-2.859960D-01
MO Center= 3.2D-01, -1.9D-02, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300903 3 O py 70 0.262841 3 O py
62 0.205687 3 O py 95 -0.171446 4 N py
65 0.165169 3 O px 99 -0.163760 4 N py
8 -0.152600 1 N py 69 0.150735 3 O px
Vector 16 Occ=2.000000D+00 E=-2.715731D-01
MO Center= 4.1D-01, -5.3D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.313724 3 O px 69 0.280606 3 O px
61 0.216928 3 O px 67 -0.190098 3 O pz
71 -0.169454 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.602063D-02
MO Center= -8.7D-01, 2.1D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.847714 7 H s 130 -0.830620 6 H s
43 0.800865 2 C s 101 0.426785 4 N s
14 0.410664 1 N s 150 -0.321452 8 H s
120 -0.311568 5 H s 97 0.299320 4 N s
10 0.295508 1 N s 139 -0.277003 7 H s
Vector 18 Occ=0.000000D+00 E= 2.513395D-03
MO Center= -5.6D-01, 1.7D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.165870 5 H s 150 -1.152713 8 H s
130 1.104837 6 H s 140 -1.096730 7 H s
44 1.053761 2 C px 46 -0.612783 2 C pz
15 0.463682 1 N px 104 -0.394425 4 N pz
129 0.257914 6 H s 139 -0.247916 7 H s
Vector 19 Occ=0.000000D+00 E= 2.093746D-02
MO Center= -1.2D-01, 1.2D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.697249 8 H s 120 1.556145 5 H s
140 -1.457653 7 H s 130 -1.383126 6 H s
43 1.022086 2 C s 14 -0.696784 1 N s
101 -0.666606 4 N s 17 -0.520879 1 N pz
104 -0.499126 4 N pz 39 0.438654 2 C s
Vector 20 Occ=0.000000D+00 E= 3.356250D-02
MO Center= -1.4D-01, 5.8D-03, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.094446 5 H s 150 -0.827706 8 H s
130 -0.716856 6 H s 41 0.604380 2 C py
140 0.590577 7 H s 17 -0.398777 1 N pz
129 -0.373174 6 H s 139 0.345149 7 H s
37 0.332240 2 C py 104 0.294667 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.445491D-02
MO Center= -4.2D-01, 1.3D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.772136 6 H s 140 -2.716755 7 H s
150 2.054485 8 H s 120 -2.038100 5 H s
102 -0.841508 4 N px 17 0.794884 1 N pz
101 0.766596 4 N s 14 -0.720891 1 N s
149 0.399642 8 H s 119 -0.390484 5 H s
Vector 22 Occ=0.000000D+00 E= 6.600569D-02
MO Center= 8.8D-02, -3.0D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.835019 2 C s 14 -2.423673 1 N s
72 -2.338666 3 O s 101 -2.267892 4 N s
120 -1.209328 5 H s 150 -1.053002 8 H s
39 0.824127 2 C s 97 0.554726 4 N s
140 -0.545248 7 H s 42 0.539772 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.920492D-02
MO Center= 1.6D-02, 3.1D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.947828 2 C py 101 -1.034222 4 N s
43 0.948018 2 C s 104 -0.676018 4 N pz
44 0.666997 2 C px 150 -0.606621 8 H s
74 -0.533879 3 O py 15 0.526620 1 N px
16 -0.471814 1 N py 14 0.408453 1 N s
Vector 24 Occ=0.000000D+00 E= 8.824572D-02
MO Center= 3.7D-01, -5.0D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.070162 2 C s 46 -4.632644 2 C pz
101 -3.731163 4 N s 14 -3.655394 1 N s
44 -2.681843 2 C px 72 1.948471 3 O s
130 -1.796444 6 H s 140 -1.790391 7 H s
102 1.324975 4 N px 15 -1.070068 1 N px
Vector 25 Occ=0.000000D+00 E= 1.131214D-01
MO Center= -3.2D-01, 3.7D-02, -1.2D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.428536 4 N s 44 -2.313627 2 C px
39 2.208296 2 C s 120 -1.870002 5 H s
149 -1.732944 8 H s 43 1.555988 2 C s
46 1.545819 2 C pz 14 -1.379987 1 N s
119 -1.357075 5 H s 72 -1.240732 3 O s
Vector 26 Occ=0.000000D+00 E= 1.143610D-01
MO Center= -2.3D-01, -2.3D-02, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.829722 2 C px 14 5.838893 1 N s
101 -4.891908 4 N s 46 -3.699424 2 C pz
150 -3.654180 8 H s 120 3.105297 5 H s
119 -1.119937 5 H s 104 -1.095486 4 N pz
129 -0.915801 6 H s 17 0.793252 1 N pz
Vector 27 Occ=0.000000D+00 E= 1.259975D-01
MO Center= -3.5D-01, 1.8D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.956206 4 N s 14 2.305690 1 N s
43 -2.047362 2 C s 16 1.468586 1 N py
39 -1.449685 2 C s 46 1.391321 2 C pz
103 -1.392380 4 N py 120 -0.926722 5 H s
139 -0.864163 7 H s 119 -0.662153 5 H s
Vector 28 Occ=0.000000D+00 E= 1.334672D-01
MO Center= 4.7D-02, 1.1D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.504454 4 N pz 43 -2.445637 2 C s
14 -2.247334 1 N s 39 -2.045321 2 C s
101 -2.019027 4 N s 150 1.688479 8 H s
15 1.574845 1 N px 120 1.579880 5 H s
97 1.368269 4 N s 44 -1.326232 2 C px
Vector 29 Occ=0.000000D+00 E= 1.355665D-01
MO Center= -7.5D-01, 9.0D-02, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.910584 1 N pz 102 -2.403826 4 N px
46 -1.739661 2 C pz 129 1.614920 6 H s
44 1.589430 2 C px 149 1.549941 8 H s
130 1.232235 6 H s 45 -1.211584 2 C py
119 -1.207079 5 H s 139 -1.167831 7 H s
Vector 30 Occ=0.000000D+00 E= 1.466981D-01
MO Center= -7.7D-01, 1.6D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.560049 6 H s 102 2.443617 4 N px
15 2.394626 1 N px 140 -2.213281 7 H s
101 1.765068 4 N s 14 -1.747098 1 N s
17 -1.450578 1 N pz 44 -1.393838 2 C px
10 1.051921 1 N s 104 -1.037786 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.560778D-01
MO Center= -2.1D-01, 1.0D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.263065 8 H s 140 -2.140397 7 H s
120 2.113587 5 H s 130 -1.754898 6 H s
72 1.362678 3 O s 17 -1.266667 1 N pz
104 -1.181050 4 N pz 14 -1.122342 1 N s
149 -1.037665 8 H s 10 1.003320 1 N s
Vector 32 Occ=0.000000D+00 E= 1.724305D-01
MO Center= -4.5D-01, 1.3D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.141561 6 H s 140 2.991225 7 H s
120 2.917979 5 H s 150 -2.769570 8 H s
102 1.830764 4 N px 17 -1.737144 1 N pz
14 1.231751 1 N s 101 -1.114439 4 N s
97 0.846139 4 N s 129 0.808693 6 H s
Vector 33 Occ=0.000000D+00 E= 1.940479D-01
MO Center= -2.3D-01, -2.1D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.802405 4 N s 14 5.431440 1 N s
129 -3.890738 6 H s 139 3.725884 7 H s
17 -2.906207 1 N pz 102 2.464162 4 N px
16 2.368414 1 N py 45 -2.029343 2 C py
103 1.924059 4 N py 130 -1.664745 6 H s
Vector 34 Occ=0.000000D+00 E= 2.055092D-01
MO Center= -3.1D-01, -2.5D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.153218 1 N pz 119 -3.531815 5 H s
139 3.103049 7 H s 43 -3.042033 2 C s
129 2.777219 6 H s 104 2.649382 4 N pz
39 -1.689536 2 C s 102 1.570054 4 N px
14 1.295922 1 N s 44 -1.199524 2 C px
Vector 35 Occ=0.000000D+00 E= 2.113023D-01
MO Center= 1.2D-01, 4.3D-01, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.664946 8 H s 102 4.445586 4 N px
119 3.162163 5 H s 17 -2.073362 1 N pz
15 1.803680 1 N px 150 -1.587062 8 H s
10 -1.453379 1 N s 139 1.398789 7 H s
43 -1.231013 2 C s 120 1.226828 5 H s
Vector 36 Occ=0.000000D+00 E= 2.404788D-01
MO Center= -9.3D-02, 6.5D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.778952 2 C s 101 -13.636916 4 N s
14 -12.952416 1 N s 39 5.656013 2 C s
46 -3.476206 2 C pz 129 2.757972 6 H s
139 2.423793 7 H s 15 -2.033403 1 N px
149 2.000133 8 H s 104 -1.890576 4 N pz
Vector 37 Occ=0.000000D+00 E= 2.490925D-01
MO Center= 1.0D-01, -6.2D-02, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.858976 1 N s 101 -9.447759 4 N s
44 5.188156 2 C px 15 4.342891 1 N px
104 -3.908050 4 N pz 46 -2.629150 2 C pz
10 -2.098355 1 N s 120 2.065981 5 H s
150 -1.980605 8 H s 97 1.956756 4 N s
Vector 38 Occ=0.000000D+00 E= 2.648579D-01
MO Center= 7.0D-01, -1.3D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.270556 2 C s 43 5.029204 2 C s
72 -4.680625 3 O s 46 -4.078701 2 C pz
75 4.014351 3 O pz 17 2.846000 1 N pz
101 -2.748399 4 N s 102 2.464762 4 N px
73 2.338950 3 O px 44 -2.102325 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838796D-01
MO Center= 5.8D-01, -7.6D-03, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.657764 2 C py 74 -2.426030 3 O py
102 1.553178 4 N px 17 -1.455722 1 N pz
119 1.197449 5 H s 101 -1.077373 4 N s
149 -1.013769 8 H s 139 0.927910 7 H s
103 -0.913993 4 N py 16 -0.843364 1 N py
Vector 40 Occ=0.000000D+00 E= 2.886859D-01
MO Center= -1.5D-01, 4.6D-02, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.959223 2 C s 101 4.848724 4 N s
14 4.801031 1 N s 46 2.348398 2 C pz
129 -1.569602 6 H s 97 1.501096 4 N s
10 1.490786 1 N s 149 -1.345519 8 H s
139 -1.244388 7 H s 120 -1.155929 5 H s
Vector 41 Occ=0.000000D+00 E= 3.230510D-01
MO Center= 3.5D-01, -1.2D-01, 8.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.905858 4 N s 14 10.619171 1 N s
44 7.928061 2 C px 46 -4.805611 2 C pz
73 -2.798922 3 O px 120 2.595374 5 H s
150 -2.521013 8 H s 40 2.321561 2 C px
149 2.111549 8 H s 119 -1.984937 5 H s
Vector 42 Occ=0.000000D+00 E= 3.264310D-01
MO Center= 4.6D-01, -2.1D-02, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.739765 3 O s 14 -6.599308 1 N s
43 4.969552 2 C s 101 -4.733400 4 N s
46 -3.314169 2 C pz 44 -2.722235 2 C px
104 -2.175592 4 N pz 39 -1.990518 2 C s
149 1.979839 8 H s 119 1.929392 5 H s
Vector 43 Occ=0.000000D+00 E= 3.915331D-01
MO Center= -3.9D-02, 1.3D-02, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.418369 4 N s 14 2.219394 1 N s
44 1.860446 2 C px 139 1.744252 7 H s
129 -1.532627 6 H s 40 -1.264626 2 C px
46 -1.268422 2 C pz 100 1.001274 4 N pz
140 -0.883441 7 H s 130 0.819259 6 H s
Vector 44 Occ=0.000000D+00 E= 4.187854D-01
MO Center= 6.0D-02, 2.7D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.218537 3 O s 42 -3.280918 2 C pz
149 -2.636694 8 H s 119 -2.556184 5 H s
46 -2.389062 2 C pz 14 -2.152561 1 N s
101 -2.156917 4 N s 129 2.076748 6 H s
139 2.083175 7 H s 102 1.953406 4 N px
Vector 45 Occ=0.000000D+00 E= 4.940857D-01
MO Center= -7.1D-01, 1.4D-01, -4.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.200211 6 H s 139 -2.822578 7 H s
39 -2.683826 2 C s 15 2.441569 1 N px
44 2.394379 2 C px 104 -1.913114 4 N pz
40 1.867821 2 C px 119 1.693465 5 H s
149 -1.461794 8 H s 43 -1.177098 2 C s
Vector 46 Occ=0.000000D+00 E= 4.941992D-01
MO Center= 6.7D-02, 4.9D-02, -7.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.858601 2 C s 43 5.097004 2 C s
35 -3.463854 2 C s 72 -2.736802 3 O s
14 -2.395080 1 N s 101 -2.280302 4 N s
56 -1.938025 2 C dyy 58 -1.866123 2 C dzz
104 -1.811416 4 N pz 53 -1.790123 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.415130D-01
MO Center= -3.9D-01, -3.8D-03, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.286412 2 C s 14 -9.937566 1 N s
101 -9.273973 4 N s 43 8.584924 2 C s
35 -4.847110 2 C s 10 -4.487736 1 N s
97 -4.410456 4 N s 119 2.901755 5 H s
149 2.909125 8 H s 139 2.660405 7 H s
center of mass
--------------
x = 0.03386590 y = 0.03764612 z = 0.07994650
moments of inertia (a.u.)
------------------
164.675756399646 -4.880707183737 6.505416151460
-4.880707183737 331.639365187019 19.167891335689
6.505416151460 19.167891335689 173.685252648673
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.763621 -0.125234 -0.125234 -0.513153
1 0 1 0 0.176837 -0.693034 -0.693034 1.562906
1 0 0 1 -1.380436 -0.554588 -0.554588 -0.271260
2 2 0 0 -14.616375 -58.109441 -58.109441 101.602507
2 1 1 0 -1.512964 -1.346042 -1.346042 1.179121
2 1 0 1 -2.543078 2.613394 2.613394 -7.769865
2 0 2 0 -19.620844 -10.781640 -10.781640 1.942435
2 0 1 1 0.689169 5.256424 5.256424 -9.823679
2 0 0 2 -17.102487 -54.694631 -54.694631 92.286775
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.493339 -0.106832 0.092633 -0.001234 0.000671 0.001985
2 C 0.118112 0.009887 0.220539 0.001257 -0.002784 0.002495
3 O 1.256588 -0.182819 2.205527 -0.001532 0.000687 -0.000273
4 N 1.324627 0.405634 -2.069383 -0.000814 0.001105 0.000466
5 H -3.347043 0.188199 1.765037 0.000341 0.000877 -0.000180
6 H -3.385462 0.636081 -1.414136 -0.000499 -0.000985 -0.000802
7 H 0.440710 -0.002477 -3.707955 -0.000481 0.000760 -0.003029
8 H 3.198249 0.052715 -2.044404 0.002962 -0.000330 -0.000663
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.00 |
----------------------------------------
| WALL | 0.04 | 32.98 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -225.35888075 -5.7D-05 0.00303 0.00142 0.00760 0.02774 1762.2
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1760.7
Time prior to 1st pass: 1760.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3588393186 -3.49D+02 1.72D-04 5.79D-04 1771.7
d= 0,ls=0.0,diis 2 -225.3589150916 -7.58D-05 5.18D-05 7.87D-05 1782.9
d= 0,ls=0.0,diis 3 -225.3589079238 7.17D-06 3.73D-05 1.55D-04 1794.0
d= 0,ls=0.0,diis 4 -225.3589222259 -1.43D-05 8.37D-06 4.76D-06 1805.0
d= 0,ls=0.0,diis 5 -225.3589226254 -3.99D-07 2.24D-06 4.29D-07 1816.2
Total DFT energy = -225.358922625365
One electron energy = -551.186692661434
Coulomb energy = 231.565953225167
Exchange-Corr. energy = -29.384033579576
Nuclear repulsion energy = 123.645850390477
Numeric. integr. density = 32.000003969509
Total iterative time = 55.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030704D+01
MO Center= 6.2D-02, 1.0D-02, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565290 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.053413D+00
MO Center= 3.1D-01, -3.4D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404089 3 O s 35 0.272097 2 C s
68 0.253035 3 O s
Vector 6 Occ=2.000000D+00 E=-9.290682D-01
MO Center= -9.4D-02, 4.4D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.299858 4 N s 6 0.295525 1 N s
64 -0.281075 3 O s 68 -0.197118 3 O s
97 0.151421 4 N s
Vector 7 Occ=2.000000D+00 E=-8.911328D-01
MO Center= -2.7D-01, 7.6D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359449 1 N s 93 -0.358100 4 N s
97 -0.184278 4 N s 10 0.181522 1 N s
Vector 8 Occ=2.000000D+00 E=-6.235406D-01
MO Center= -1.9D-01, 6.8D-02, -3.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320709 2 C s 7 0.188573 1 N px
96 0.155058 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.608928D-01
MO Center= -2.3D-01, 7.7D-02, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.218625 4 N pz 36 0.177752 2 C px
7 -0.163374 1 N px 138 -0.162199 7 H s
92 0.151567 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.479141D-01
MO Center= -3.3D-01, 7.6D-02, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216117 1 N pz 94 0.170487 4 N px
128 -0.155654 6 H s 5 0.153775 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.817317D-01
MO Center= -2.4D-01, 6.7D-02, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.231357 4 N px 9 -0.188821 1 N pz
118 -0.178400 5 H s 148 0.174104 8 H s
90 0.161213 4 N px
Vector 12 Occ=2.000000D+00 E=-4.336177D-01
MO Center= 6.2D-02, 1.0D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247044 2 C py 66 0.192635 3 O py
33 0.166228 2 C py 95 0.161891 4 N py
70 0.158862 3 O py 8 0.155717 1 N py
Vector 13 Occ=2.000000D+00 E=-4.238337D-01
MO Center= 5.6D-01, -8.2D-02, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310036 3 O s 67 0.286259 3 O pz
64 0.228798 3 O s 63 0.204923 3 O pz
38 -0.190972 2 C pz 71 0.185636 3 O pz
65 0.164303 3 O px
Vector 14 Occ=2.000000D+00 E=-2.902848D-01
MO Center= -3.9D-01, 4.9D-02, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.299757 1 N py 95 -0.282402 4 N py
12 0.271913 1 N py 99 -0.259688 4 N py
4 0.203189 1 N py 91 -0.190615 4 N py
Vector 15 Occ=2.000000D+00 E=-2.854075D-01
MO Center= 3.6D-01, -1.2D-02, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301503 3 O py 70 0.263515 3 O py
62 0.206125 3 O py 95 -0.181871 4 N py
99 -0.173097 4 N py 65 0.164511 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710117D-01
MO Center= 4.2D-01, -5.5D-02, 7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.314289 3 O px 69 0.281339 3 O px
61 0.217368 3 O px 67 -0.192219 3 O pz
71 -0.171320 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.595036D-02
MO Center= -9.0D-01, 2.2D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.841378 6 H s 140 -0.845581 7 H s
43 0.808708 2 C s 101 0.420326 4 N s
14 0.410923 1 N s 150 -0.316763 8 H s
120 -0.312624 5 H s 10 0.296287 1 N s
97 0.297745 4 N s 139 -0.273567 7 H s
Vector 18 Occ=0.000000D+00 E= 2.599115D-03
MO Center= -5.6D-01, 1.7D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.166943 5 H s 150 -1.152384 8 H s
140 -1.110659 7 H s 130 1.104629 6 H s
44 1.058231 2 C px 46 -0.613429 2 C pz
15 0.463548 1 N px 104 -0.396871 4 N pz
129 0.253626 6 H s 139 -0.251042 7 H s
Vector 19 Occ=0.000000D+00 E= 2.103778D-02
MO Center= -1.6D-01, 1.3D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.687620 8 H s 120 1.582340 5 H s
140 -1.449197 7 H s 130 -1.399329 6 H s
43 1.021610 2 C s 14 -0.687782 1 N s
101 -0.684186 4 N s 17 -0.525845 1 N pz
104 -0.501186 4 N pz 39 0.441221 2 C s
Vector 20 Occ=0.000000D+00 E= 3.335063D-02
MO Center= -8.8D-02, 2.7D-03, 7.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.061141 5 H s 150 -0.914499 8 H s
130 -0.742103 6 H s 140 0.637295 7 H s
41 0.603489 2 C py 17 -0.397732 1 N pz
129 -0.373564 6 H s 139 0.360553 7 H s
37 0.331288 2 C py 104 0.292537 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.461392D-02
MO Center= -4.2D-01, 1.3D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.745538 6 H s 140 -2.737446 7 H s
120 -2.049662 5 H s 150 2.048674 8 H s
102 -0.845203 4 N px 17 0.793763 1 N pz
14 -0.760126 1 N s 101 0.733481 4 N s
149 0.402760 8 H s 119 -0.396569 5 H s
Vector 22 Occ=0.000000D+00 E= 6.604046D-02
MO Center= 4.7D-02, 1.6D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.912515 2 C s 101 -2.408613 4 N s
14 -2.351263 1 N s 72 -2.342205 3 O s
150 -1.150660 8 H s 120 -1.121378 5 H s
39 0.824405 2 C s 10 0.560297 1 N s
97 0.543705 4 N s 130 -0.541670 6 H s
Vector 23 Occ=0.000000D+00 E= 6.926985D-02
MO Center= 3.3D-02, -1.2D-01, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.949093 2 C py 14 0.787335 1 N s
44 0.648550 2 C px 101 -0.609129 4 N s
104 -0.608309 4 N pz 15 0.578228 1 N px
74 -0.528752 3 O py 120 0.527898 5 H s
16 -0.460104 1 N py 150 -0.436934 8 H s
Vector 24 Occ=0.000000D+00 E= 8.833448D-02
MO Center= 3.7D-01, -4.4D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.066107 2 C s 46 -4.623387 2 C pz
14 -3.683076 1 N s 101 -3.692423 4 N s
44 -2.723462 2 C px 72 1.957370 3 O s
130 -1.811176 6 H s 140 -1.785751 7 H s
102 1.341451 4 N px 15 -1.077614 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134445D-01
MO Center= -5.3D-01, 9.9D-02, -1.3D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.283712 2 C s 149 -1.752894 8 H s
101 1.603598 4 N s 119 -1.534978 5 H s
43 1.503093 2 C s 72 -1.323970 3 O s
120 -1.303982 5 H s 97 1.193446 4 N s
139 -1.183672 7 H s 10 1.172676 1 N s
Vector 26 Occ=0.000000D+00 E= 1.144232D-01
MO Center= -3.2D-02, -4.8D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.138388 2 C px 14 5.919692 1 N s
101 -5.379988 4 N s 46 -3.991452 2 C pz
150 -3.704611 8 H s 120 3.416573 5 H s
104 -1.123466 4 N pz 15 0.874969 1 N px
119 -0.839134 5 H s 129 -0.746024 6 H s
Vector 27 Occ=0.000000D+00 E= 1.258436D-01
MO Center= -3.5D-01, 1.5D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.772705 4 N s 14 2.516572 1 N s
43 -2.013317 2 C s 16 1.481863 1 N py
39 -1.415944 2 C s 103 -1.370640 4 N py
46 1.281933 2 C pz 120 -0.834128 5 H s
139 -0.815258 7 H s 129 -0.682349 6 H s
Vector 28 Occ=0.000000D+00 E= 1.336004D-01
MO Center= 2.2D-02, 1.1D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.502735 4 N pz 43 -2.474142 2 C s
14 -2.249535 1 N s 39 -2.088630 2 C s
101 -2.010236 4 N s 150 1.703125 8 H s
15 1.595651 1 N px 120 1.566972 5 H s
97 1.351367 4 N s 44 -1.337496 2 C px
Vector 29 Occ=0.000000D+00 E= 1.357400D-01
MO Center= -7.6D-01, 7.7D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.926683 1 N pz 102 -2.407964 4 N px
46 -1.688918 2 C pz 44 1.624798 2 C px
129 1.609308 6 H s 149 1.507679 8 H s
130 1.282478 6 H s 119 -1.236681 5 H s
45 -1.227428 2 C py 139 -1.210763 7 H s
Vector 30 Occ=0.000000D+00 E= 1.466249D-01
MO Center= -7.3D-01, 1.5D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.504742 4 N px 130 2.496131 6 H s
15 2.387181 1 N px 140 -2.227248 7 H s
14 -1.785075 1 N s 101 1.693182 4 N s
17 -1.518897 1 N pz 44 -1.413852 2 C px
104 -1.050437 4 N pz 10 1.023714 1 N s
Vector 31 Occ=0.000000D+00 E= 1.563233D-01
MO Center= -3.1D-01, 1.1D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.208444 8 H s 120 2.182425 5 H s
140 -2.038688 7 H s 130 -1.872871 6 H s
72 1.368570 3 O s 17 -1.308088 1 N pz
104 -1.175426 4 N pz 14 -1.105000 1 N s
149 -0.997128 8 H s 10 0.985832 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726165D-01
MO Center= -3.6D-01, 1.3D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.104120 7 H s 130 -3.077137 6 H s
120 2.866394 5 H s 150 -2.863852 8 H s
102 1.936330 4 N px 17 -1.661602 1 N pz
14 1.348696 1 N s 101 -1.074748 4 N s
10 -0.869900 1 N s 129 0.850951 6 H s
Vector 33 Occ=0.000000D+00 E= 1.941807D-01
MO Center= -2.6D-01, -3.6D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.758504 4 N s 14 5.439730 1 N s
129 -3.977955 6 H s 139 3.635135 7 H s
17 -2.912027 1 N pz 16 2.367081 1 N py
102 2.317927 4 N px 45 -2.014449 2 C py
103 1.906014 4 N py 130 -1.681109 6 H s
Vector 34 Occ=0.000000D+00 E= 2.058527D-01
MO Center= -3.0D-01, -2.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.122602 1 N pz 119 -3.528063 5 H s
139 3.223775 7 H s 43 -2.941505 2 C s
129 2.699114 6 H s 104 2.636799 4 N pz
39 -1.638833 2 C s 102 1.607945 4 N px
14 1.412520 1 N s 44 -1.198590 2 C px
Vector 35 Occ=0.000000D+00 E= 2.124834D-01
MO Center= 1.5D-01, 4.5D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.800799 8 H s 102 4.528250 4 N px
119 3.154887 5 H s 17 -2.234749 1 N pz
15 1.801529 1 N px 43 -1.585837 2 C s
139 1.537156 7 H s 150 -1.516972 8 H s
10 -1.433703 1 N s 104 1.348288 4 N pz
Vector 36 Occ=0.000000D+00 E= 2.402978D-01
MO Center= -9.4D-02, 5.2D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.803973 2 C s 101 -13.764430 4 N s
14 -12.856281 1 N s 39 5.687776 2 C s
46 -3.535571 2 C pz 129 2.734702 6 H s
139 2.472943 7 H s 15 -1.959130 1 N px
119 1.944691 5 H s 104 -1.886453 4 N pz
Vector 37 Occ=0.000000D+00 E= 2.492921D-01
MO Center= 9.7D-02, -6.5D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.972299 1 N s 101 -9.427327 4 N s
44 5.236707 2 C px 15 4.391668 1 N px
104 -3.898812 4 N pz 46 -2.644823 2 C pz
10 -2.113733 1 N s 120 2.108283 5 H s
150 -2.006638 8 H s 97 1.966414 4 N s
Vector 38 Occ=0.000000D+00 E= 2.652549D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.282232 2 C s 43 5.013543 2 C s
72 -4.612995 3 O s 46 -4.116047 2 C pz
75 4.032217 3 O pz 101 -2.809141 4 N s
17 2.722383 1 N pz 102 2.585104 4 N px
73 2.297927 3 O px 44 -2.127776 2 C px
Vector 39 Occ=0.000000D+00 E= 2.840644D-01
MO Center= 5.9D-01, -7.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.629058 2 C py 74 -2.413461 3 O py
17 -1.584812 1 N pz 102 1.558708 4 N px
119 1.154088 5 H s 149 -1.120814 8 H s
103 -0.930646 4 N py 139 0.815793 7 H s
16 -0.793319 1 N py 130 -0.745388 6 H s
Vector 40 Occ=0.000000D+00 E= 2.890633D-01
MO Center= -1.4D-01, 5.4D-02, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.943874 2 C s 101 4.858046 4 N s
14 4.815220 1 N s 46 2.285409 2 C pz
97 1.530256 4 N s 10 1.508720 1 N s
129 -1.501320 6 H s 139 -1.296295 7 H s
149 -1.288670 8 H s 119 -1.208019 5 H s
Vector 41 Occ=0.000000D+00 E= 3.233402D-01
MO Center= 5.7D-01, -7.9D-02, 7.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.656970 1 N s 101 -9.870312 4 N s
44 8.323574 2 C px 46 -4.119202 2 C pz
73 -2.678626 3 O px 150 -2.663696 8 H s
120 2.462554 5 H s 40 2.369577 2 C px
119 -2.287992 5 H s 149 1.755759 8 H s
Vector 42 Occ=0.000000D+00 E= 3.270688D-01
MO Center= 2.2D-01, -4.0D-02, 6.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.739067 3 O s 101 -6.616000 4 N s
43 4.935450 2 C s 14 -4.595512 1 N s
46 -4.116302 2 C pz 104 -2.386272 4 N pz
149 2.390394 8 H s 39 -2.053152 2 C s
68 -1.919939 3 O s 130 -1.711452 6 H s
Vector 43 Occ=0.000000D+00 E= 3.921401D-01
MO Center= -4.8D-02, 2.4D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.313470 4 N s 14 2.229003 1 N s
44 1.851366 2 C px 139 1.751394 7 H s
129 -1.522926 6 H s 40 -1.232938 2 C px
46 -1.210219 2 C pz 100 1.010306 4 N pz
140 -0.858655 7 H s 130 0.852718 6 H s
Vector 44 Occ=0.000000D+00 E= 4.187078D-01
MO Center= 7.8D-02, 2.9D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.187832 3 O s 42 -3.270485 2 C pz
149 -2.748866 8 H s 119 -2.497923 5 H s
46 -2.398872 2 C pz 139 2.175964 7 H s
101 -2.159503 4 N s 14 -2.093086 1 N s
102 2.087978 4 N px 129 2.019288 6 H s
Vector 45 Occ=0.000000D+00 E= 4.936063D-01
MO Center= -1.3D+00, 2.0D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.978025 2 C s 43 4.078963 2 C s
129 -2.867869 6 H s 15 -2.760633 1 N px
35 -2.682757 2 C s 14 -2.437328 1 N s
72 -2.077725 3 O s 44 -1.920094 2 C px
119 -1.814104 5 H s 101 -1.611415 4 N s
Vector 46 Occ=0.000000D+00 E= 4.953214D-01
MO Center= 6.7D-01, -1.4D-02, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.615156 2 C s 43 3.367623 2 C s
139 -3.153965 7 H s 104 -2.644213 4 N pz
35 -2.313555 2 C s 149 -1.993398 8 H s
72 -1.832603 3 O s 101 -1.674216 4 N s
44 1.494139 2 C px 129 1.436418 6 H s
Vector 47 Occ=0.000000D+00 E= 5.414952D-01
MO Center= -4.1D-01, 1.6D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.191898 2 C s 14 -9.878416 1 N s
101 -9.336166 4 N s 43 8.578489 2 C s
35 -4.826205 2 C s 97 -4.485910 4 N s
10 -4.421728 1 N s 119 2.971914 5 H s
149 2.856397 8 H s 42 -2.700461 2 C pz
center of mass
--------------
x = 0.03478135 y = 0.03563508 z = 0.07907383
moments of inertia (a.u.)
------------------
164.564274659558 -4.627050701871 6.414436874951
-4.627050701871 331.606400902646 18.910520593624
6.414436874951 18.910520593624 173.565030447544
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.768327 -0.140415 -0.140415 -0.487497
1 0 1 0 0.190185 -0.657988 -0.657988 1.506161
1 0 0 1 -1.386677 -0.545666 -0.545666 -0.295345
2 2 0 0 -14.607775 -58.091783 -58.091783 101.575790
2 1 1 0 -1.486909 -1.273721 -1.273721 1.060533
2 1 0 1 -2.562142 2.579053 2.579053 -7.720249
2 0 2 0 -19.606013 -10.749101 -10.749101 1.892189
2 0 1 1 0.667876 5.189535 5.189535 -9.711194
2 0 0 2 -17.107711 -54.682455 -54.682455 92.257199
Line search:
step= 1.00 grad=-1.1D-04 hess= 6.5D-05 energy= -225.358923 mode=downhill
new step= 0.82 predicted energy= -225.358925
--------
Step 13
--------
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 -1.31877026 -0.05683297 0.04847014
2 C 6.0000 0.06205962 0.00940894 0.11595458
3 O 8.0000 0.66606269 -0.09826000 1.16697464
4 N 7.0000 0.70124948 0.20913739 -1.09547489
5 H 1.0000 -1.77166157 0.09774560 0.93367476
6 H 1.0000 -1.79089662 0.33941906 -0.74824202
7 H 1.0000 0.23393295 -0.00289783 -1.96009343
8 H 1.0000 1.68999396 0.03166257 -1.08182502
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6395076547
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4921177237 1.5163802143 -0.2910072081
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1816.7
Time prior to 1st pass: 1816.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3589221723 -3.49D+02 3.09D-05 1.87D-05 1827.7
d= 0,ls=0.0,diis 2 -225.3589246531 -2.48D-06 8.52D-06 2.23D-06 1838.8
d= 0,ls=0.0,diis 3 -225.3589244585 1.95D-07 6.20D-06 4.29D-06 1850.0
Total DFT energy = -225.358924458487
One electron energy = -551.174975536332
Coulomb energy = 231.560005588214
Exchange-Corr. energy = -29.383462165082
Nuclear repulsion energy = 123.639507654713
Numeric. integr. density = 32.000003968470
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030702D+01
MO Center= 6.2D-02, 9.4D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565290 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.053612D+00
MO Center= 3.1D-01, -3.5D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404555 3 O s 35 0.271972 2 C s
68 0.253263 3 O s
Vector 6 Occ=2.000000D+00 E=-9.290210D-01
MO Center= -9.8D-02, 4.4D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.299550 4 N s 6 0.296340 1 N s
64 -0.280396 3 O s 68 -0.196671 3 O s
97 0.151192 4 N s
Vector 7 Occ=2.000000D+00 E=-8.909692D-01
MO Center= -2.7D-01, 7.6D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358992 1 N s 93 -0.358597 4 N s
97 -0.184378 4 N s 10 0.181371 1 N s
Vector 8 Occ=2.000000D+00 E=-6.233623D-01
MO Center= -1.9D-01, 6.8D-02, -3.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320840 2 C s 7 0.188811 1 N px
96 0.154938 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.607726D-01
MO Center= -2.4D-01, 7.7D-02, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.217606 4 N pz 36 0.177778 2 C px
7 -0.163599 1 N px 138 -0.160825 7 H s
92 0.150814 4 N pz
Vector 10 Occ=2.000000D+00 E=-5.477534D-01
MO Center= -3.2D-01, 7.6D-02, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.215378 1 N pz 94 0.170609 4 N px
128 -0.154398 6 H s 5 0.153263 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.815549D-01
MO Center= -2.4D-01, 6.8D-02, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.231725 4 N px 9 -0.188427 1 N pz
118 -0.178098 5 H s 148 0.174449 8 H s
90 0.161426 4 N px
Vector 12 Occ=2.000000D+00 E=-4.336237D-01
MO Center= 6.3D-02, 1.0D-02, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246918 2 C py 66 0.192789 3 O py
33 0.166160 2 C py 95 0.161634 4 N py
70 0.158998 3 O py 8 0.155332 1 N py
Vector 13 Occ=2.000000D+00 E=-4.239898D-01
MO Center= 5.6D-01, -8.2D-02, 9.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310012 3 O s 67 0.286122 3 O pz
64 0.228752 3 O s 63 0.204849 3 O pz
38 -0.191163 2 C pz 71 0.185457 3 O pz
65 0.164430 3 O px
Vector 14 Occ=2.000000D+00 E=-2.902504D-01
MO Center= -3.9D-01, 5.2D-02, -4.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.298743 1 N py 95 -0.283578 4 N py
12 0.271033 1 N py 99 -0.260812 4 N py
4 0.202492 1 N py 91 -0.191449 4 N py
Vector 15 Occ=2.000000D+00 E=-2.855332D-01
MO Center= 3.5D-01, -1.3D-02, 4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301393 3 O py 70 0.263388 3 O py
62 0.206045 3 O py 95 -0.179989 4 N py
99 -0.171407 4 N py 65 0.164722 3 O px
69 0.150162 3 O px
Vector 16 Occ=2.000000D+00 E=-2.711379D-01
MO Center= 4.2D-01, -5.4D-02, 7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.314147 3 O px 69 0.281164 3 O px
61 0.217261 3 O px 67 -0.191820 3 O pz
71 -0.170962 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.596086D-02
MO Center= -8.9D-01, 2.1D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.846037 7 H s 130 -0.839372 6 H s
43 0.807340 2 C s 101 0.421512 4 N s
14 0.410843 1 N s 150 -0.317680 8 H s
120 -0.312424 5 H s 97 0.298049 4 N s
10 0.296123 1 N s 139 -0.274202 7 H s
Vector 18 Occ=0.000000D+00 E= 2.584366D-03
MO Center= -5.6D-01, 1.7D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.166789 5 H s 150 -1.152521 8 H s
130 1.104741 6 H s 140 -1.108002 7 H s
44 1.057456 2 C px 46 -0.613299 2 C pz
15 0.463619 1 N px 104 -0.396391 4 N pz
129 0.254430 6 H s 139 -0.250452 7 H s
Vector 19 Occ=0.000000D+00 E= 2.102019D-02
MO Center= -1.5D-01, 1.3D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.689596 8 H s 120 1.577525 5 H s
140 -1.450968 7 H s 130 -1.396154 6 H s
43 1.021399 2 C s 14 -0.689413 1 N s
101 -0.680854 4 N s 17 -0.524930 1 N pz
104 -0.500850 4 N pz 39 0.440632 2 C s
Vector 20 Occ=0.000000D+00 E= 3.339199D-02
MO Center= -9.8D-02, 3.3D-03, 8.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.067739 5 H s 150 -0.899079 8 H s
130 -0.738500 6 H s 140 0.629347 7 H s
41 0.603664 2 C py 17 -0.398177 1 N pz
129 -0.373649 6 H s 139 0.357813 7 H s
37 0.331455 2 C py 104 0.292941 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.458726D-02
MO Center= -4.2D-01, 1.3D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.750380 6 H s 140 -2.733521 7 H s
120 -2.047265 5 H s 150 2.049627 8 H s
102 -0.844544 4 N px 17 0.793858 1 N pz
14 -0.752748 1 N s 101 0.739593 4 N s
149 0.402239 8 H s 119 -0.395476 5 H s
Vector 22 Occ=0.000000D+00 E= 6.604296D-02
MO Center= 5.5D-02, 8.2D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.914455 2 C s 101 -2.389110 4 N s
14 -2.368562 1 N s 72 -2.347400 3 O s
120 -1.139581 5 H s 150 -1.135149 8 H s
39 0.826630 2 C s 10 0.556299 1 N s
97 0.546678 4 N s 42 0.528832 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.924646D-02
MO Center= 3.0D-02, -4.0D-02, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.952420 2 C py 14 0.720242 1 N s
101 -0.686688 4 N s 44 0.652646 2 C px
104 -0.621760 4 N pz 15 0.570109 1 N px
74 -0.530702 3 O py 120 0.496146 5 H s
150 -0.468205 8 H s 16 -0.463090 1 N py
Vector 24 Occ=0.000000D+00 E= 8.831544D-02
MO Center= 3.7D-01, -4.5D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.067011 2 C s 46 -4.625097 2 C pz
101 -3.699304 4 N s 14 -3.678332 1 N s
44 -2.716121 2 C px 72 1.955830 3 O s
130 -1.808454 6 H s 140 -1.786613 7 H s
102 1.338569 4 N px 15 -1.076285 1 N px
Vector 25 Occ=0.000000D+00 E= 1.133919D-01
MO Center= -4.9D-01, 8.7D-02, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.271617 2 C s 101 1.800545 4 N s
149 -1.754855 8 H s 43 1.510297 2 C s
119 -1.500211 5 H s 120 -1.435497 5 H s
44 -1.354218 2 C px 72 -1.310036 3 O s
139 -1.192925 7 H s 97 1.185925 4 N s
Vector 26 Occ=0.000000D+00 E= 1.144066D-01
MO Center= -7.3D-02, -4.2D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.089659 2 C px 14 5.917080 1 N s
101 -5.288695 4 N s 46 -3.938905 2 C pz
150 -3.705297 8 H s 120 3.357244 5 H s
104 -1.121205 4 N pz 119 -0.903449 5 H s
15 0.843826 1 N px 129 -0.785935 6 H s
Vector 27 Occ=0.000000D+00 E= 1.258713D-01
MO Center= -3.5D-01, 1.6D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.808151 4 N s 14 2.478129 1 N s
43 -2.020131 2 C s 16 1.479421 1 N py
39 -1.421774 2 C s 103 -1.374830 4 N py
46 1.303207 2 C pz 120 -0.851897 5 H s
139 -0.824161 7 H s 129 -0.676973 6 H s
Vector 28 Occ=0.000000D+00 E= 1.335768D-01
MO Center= 2.7D-02, 1.1D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.503592 4 N pz 43 -2.468847 2 C s
14 -2.248891 1 N s 39 -2.080943 2 C s
101 -2.011665 4 N s 150 1.700374 8 H s
15 1.591287 1 N px 120 1.568984 5 H s
97 1.354851 4 N s 44 -1.335696 2 C px
Vector 29 Occ=0.000000D+00 E= 1.357096D-01
MO Center= -7.6D-01, 7.9D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.924108 1 N pz 102 -2.407868 4 N px
46 -1.698144 2 C pz 44 1.618444 2 C px
129 1.610145 6 H s 149 1.515391 8 H s
130 1.273268 6 H s 119 -1.231589 5 H s
45 -1.224445 2 C py 139 -1.203156 7 H s
Vector 30 Occ=0.000000D+00 E= 1.466380D-01
MO Center= -7.4D-01, 1.5D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.507966 6 H s 102 2.493476 4 N px
15 2.388947 1 N px 140 -2.224674 7 H s
14 -1.778492 1 N s 101 1.705488 4 N s
17 -1.506150 1 N pz 44 -1.409971 2 C px
104 -1.047946 4 N pz 10 1.029192 1 N s
Vector 31 Occ=0.000000D+00 E= 1.562819D-01
MO Center= -2.9D-01, 1.1D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.218849 8 H s 120 2.169846 5 H s
140 -2.057727 7 H s 130 -1.851483 6 H s
72 1.367599 3 O s 17 -1.301090 1 N pz
104 -1.176758 4 N pz 14 -1.108714 1 N s
149 -1.004584 8 H s 10 0.989179 1 N s
Vector 32 Occ=0.000000D+00 E= 1.725847D-01
MO Center= -3.8D-01, 1.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.089381 6 H s 140 3.083727 7 H s
120 2.876006 5 H s 150 -2.846725 8 H s
102 1.916821 4 N px 17 -1.675323 1 N pz
14 1.327460 1 N s 101 -1.082482 4 N s
10 -0.857983 1 N s 129 0.843391 6 H s
Vector 33 Occ=0.000000D+00 E= 1.941586D-01
MO Center= -2.5D-01, -3.3D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.766879 4 N s 14 5.438783 1 N s
129 -3.962849 6 H s 139 3.652196 7 H s
17 -2.910849 1 N pz 16 2.367323 1 N py
102 2.344151 4 N px 45 -2.017021 2 C py
103 1.909259 4 N py 130 -1.678095 6 H s
Vector 34 Occ=0.000000D+00 E= 2.057891D-01
MO Center= -3.0D-01, -2.4D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.126828 1 N pz 119 -3.526732 5 H s
139 3.202844 7 H s 43 -2.961979 2 C s
129 2.713812 6 H s 104 2.640264 4 N pz
39 -1.648917 2 C s 102 1.604055 4 N px
14 1.391352 1 N s 44 -1.198279 2 C px
Vector 35 Occ=0.000000D+00 E= 2.122656D-01
MO Center= 1.4D-01, 4.5D-01, -2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.775711 8 H s 102 4.513600 4 N px
119 3.159162 5 H s 17 -2.208903 1 N pz
15 1.802181 1 N px 150 -1.530058 8 H s
43 -1.518748 2 C s 139 1.511271 7 H s
10 -1.437442 1 N s 104 1.322606 4 N pz
Vector 36 Occ=0.000000D+00 E= 2.403264D-01
MO Center= -9.4D-02, 5.4D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.799907 2 C s 101 -13.743642 4 N s
14 -12.871346 1 N s 39 5.682001 2 C s
46 -3.525454 2 C pz 129 2.739548 6 H s
139 2.463445 7 H s 15 -1.971822 1 N px
119 1.926580 5 H s 149 1.914252 8 H s
Vector 37 Occ=0.000000D+00 E= 2.492551D-01
MO Center= 9.8D-02, -6.5D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.954145 1 N s 101 -9.427879 4 N s
44 5.227943 2 C px 15 4.383367 1 N px
104 -3.900061 4 N pz 46 -2.641409 2 C pz
10 -2.111258 1 N s 120 2.100644 5 H s
150 -2.001709 8 H s 97 1.964495 4 N s
Vector 38 Occ=0.000000D+00 E= 2.651788D-01
MO Center= 7.0D-01, -1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.281159 2 C s 43 5.018411 2 C s
72 -4.625737 3 O s 46 -4.109880 2 C pz
75 4.029336 3 O pz 101 -2.798807 4 N s
17 2.745391 1 N pz 102 2.563128 4 N px
73 2.305508 3 O px 44 -2.123808 2 C px
Vector 39 Occ=0.000000D+00 E= 2.840248D-01
MO Center= 5.9D-01, -6.0D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.634909 2 C py 74 -2.416351 3 O py
17 -1.562773 1 N pz 102 1.558309 4 N px
119 1.162329 5 H s 149 -1.102143 8 H s
103 -0.928308 4 N py 139 0.836183 7 H s
16 -0.802513 1 N py 130 -0.749368 6 H s
Vector 40 Occ=0.000000D+00 E= 2.889912D-01
MO Center= -1.4D-01, 5.3D-02, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.950061 2 C s 101 4.860619 4 N s
14 4.816812 1 N s 46 2.298787 2 C pz
97 1.525437 4 N s 129 -1.514583 6 H s
10 1.505726 1 N s 149 -1.299652 8 H s
139 -1.287700 7 H s 119 -1.195783 5 H s
Vector 41 Occ=0.000000D+00 E= 3.233022D-01
MO Center= 5.4D-01, -8.6D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.511704 1 N s 101 -10.064825 4 N s
44 8.277847 2 C px 46 -4.242494 2 C pz
73 -2.704357 3 O px 150 -2.646091 8 H s
120 2.490207 5 H s 40 2.366191 2 C px
119 -2.243298 5 H s 149 1.819395 8 H s
Vector 42 Occ=0.000000D+00 E= 3.269322D-01
MO Center= 2.6D-01, -3.6D-02, 6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.755595 3 O s 101 -6.319572 4 N s
14 -4.938144 1 N s 43 4.952832 2 C s
46 -3.993261 2 C pz 104 -2.353977 4 N pz
149 2.325546 8 H s 39 -2.044834 2 C s
68 -1.923105 3 O s 130 -1.689282 6 H s
Vector 43 Occ=0.000000D+00 E= 3.920330D-01
MO Center= -4.7D-02, 2.2D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.332463 4 N s 14 2.225832 1 N s
44 1.851932 2 C px 139 1.750658 7 H s
129 -1.524384 6 H s 40 -1.239463 2 C px
46 -1.221113 2 C pz 100 1.008792 4 N pz
140 -0.863450 7 H s 130 0.846535 6 H s
Vector 44 Occ=0.000000D+00 E= 4.187148D-01
MO Center= 7.5D-02, 2.9D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.194075 3 O s 42 -3.272886 2 C pz
149 -2.728158 8 H s 119 -2.508573 5 H s
46 -2.396755 2 C pz 101 -2.158259 4 N s
139 2.158246 7 H s 14 -2.104497 1 N s
102 2.062890 4 N px 129 2.030049 6 H s
Vector 45 Occ=0.000000D+00 E= 4.937064D-01
MO Center= -1.3D+00, 2.0D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.891432 2 C s 43 4.039308 2 C s
129 -2.883870 6 H s 15 -2.760895 1 N px
35 -2.657352 2 C s 14 -2.408779 1 N s
72 -2.067864 3 O s 44 -1.928878 2 C px
119 -1.820009 5 H s 101 -1.583578 4 N s
Vector 46 Occ=0.000000D+00 E= 4.951121D-01
MO Center= 6.7D-01, -1.4D-02, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.701400 2 C s 43 3.398977 2 C s
139 -3.135501 7 H s 104 -2.632294 4 N pz
35 -2.340280 2 C s 149 -1.996595 8 H s
72 -1.850559 3 O s 101 -1.691688 4 N s
44 1.471556 2 C px 129 1.420309 6 H s
Vector 47 Occ=0.000000D+00 E= 5.415011D-01
MO Center= -4.0D-01, 1.2D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.209877 2 C s 14 -9.890182 1 N s
101 -9.324737 4 N s 43 8.580453 2 C s
35 -4.830219 2 C s 97 -4.472005 4 N s
10 -4.434028 1 N s 119 2.959132 5 H s
149 2.865811 8 H s 42 -2.685681 2 C pz
center of mass
--------------
x = 0.03461648 y = 0.03599726 z = 0.07923099
moments of inertia (a.u.)
------------------
164.583829970485 -4.672780369178 6.430826041590
-4.672780369178 331.612309318465 18.956853563845
6.430826041590 18.956853563845 173.586146383255
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767697 -0.137790 -0.137790 -0.492118
1 0 1 0 0.187798 -0.664291 -0.664291 1.516380
1 0 0 1 -1.385801 -0.547397 -0.547397 -0.291007
2 2 0 0 -14.609065 -58.094824 -58.094824 101.580584
2 1 1 0 -1.491553 -1.286739 -1.286739 1.081925
2 1 0 1 -2.558948 2.585118 2.585118 -7.729184
2 0 2 0 -19.608503 -10.754728 -10.754728 1.900952
2 0 1 1 0.671804 5.201627 5.201627 -9.731450
2 0 0 2 -17.106995 -54.684756 -54.684756 92.262516
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.492114 -0.107399 0.091595 -0.000216 -0.000289 0.002305
2 C 0.117276 0.017780 0.219122 -0.000721 -0.000135 0.000342
3 O 1.258676 -0.185684 2.205262 -0.000306 -0.000475 0.001414
4 N 1.325169 0.395212 -2.070147 0.001738 -0.000883 -0.001375
5 H -3.347955 0.184712 1.764389 0.000095 0.000917 0.000091
6 H -3.384304 0.641409 -1.413972 -0.000637 -0.000756 -0.001262
7 H 0.442069 -0.005476 -3.704039 0.000659 0.001193 -0.000735
8 H 3.193626 0.059834 -2.044353 -0.000613 0.000429 -0.000779
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.96 |
----------------------------------------
| WALL | 0.04 | 32.95 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -225.35892446 -4.4D-05 0.00230 0.00094 0.00372 0.01042 1891.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1889.5
Time prior to 1st pass: 1889.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3589188843 -3.49D+02 1.23D-04 3.21D-04 1900.7
d= 0,ls=0.0,diis 2 -225.3589604679 -4.16D-05 2.66D-05 1.51D-05 1911.7
d= 0,ls=0.0,diis 3 -225.3589592411 1.23D-06 1.51D-05 2.87D-05 1922.8
d= 0,ls=0.0,diis 4 -225.3589620321 -2.79D-06 4.27D-06 8.15D-07 1933.9
d= 0,ls=0.0,diis 5 -225.3589620874 -5.53D-08 1.59D-06 2.39D-07 1944.9
Total DFT energy = -225.358962087400
One electron energy = -551.169488983164
Coulomb energy = 231.555728732170
Exchange-Corr. energy = -29.381727094571
Nuclear repulsion energy = 123.636525258165
Numeric. integr. density = 32.000003792728
Total iterative time = 55.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030697D+01
MO Center= 6.2D-02, 9.7D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565288 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.053968D+00
MO Center= 3.1D-01, -3.4D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404983 3 O s 35 0.272035 2 C s
68 0.253316 3 O s
Vector 6 Occ=2.000000D+00 E=-9.290398D-01
MO Center= -1.1D-01, 4.5D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298476 1 N s 93 0.297668 4 N s
64 -0.279810 3 O s 68 -0.196368 3 O s
Vector 7 Occ=2.000000D+00 E=-8.906978D-01
MO Center= -2.6D-01, 7.8D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.360092 4 N s 6 0.357498 1 N s
97 -0.184268 4 N s 10 0.180953 1 N s
Vector 8 Occ=2.000000D+00 E=-6.228662D-01
MO Center= -2.0D-01, 6.9D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320834 2 C s 7 0.189994 1 N px
96 0.153628 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.602894D-01
MO Center= -2.9D-01, 7.8D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.213178 4 N pz 36 0.177479 2 C px
7 -0.164238 1 N px 138 -0.154758 7 H s
128 0.151865 6 H s
Vector 10 Occ=2.000000D+00 E=-5.472472D-01
MO Center= -2.9D-01, 7.8D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.211748 1 N pz 94 0.170241 4 N px
5 0.150721 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.810025D-01
MO Center= -2.2D-01, 7.0D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.233766 4 N px 9 -0.186763 1 N pz
118 -0.176725 5 H s 148 0.175782 8 H s
90 0.162695 4 N px
Vector 12 Occ=2.000000D+00 E=-4.337733D-01
MO Center= 6.6D-02, 1.3D-02, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246389 2 C py 66 0.192231 3 O py
33 0.165846 2 C py 95 0.161214 4 N py
70 0.158583 3 O py 8 0.154574 1 N py
Vector 13 Occ=2.000000D+00 E=-4.241603D-01
MO Center= 5.6D-01, -8.2D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.309897 3 O s 67 0.285141 3 O pz
64 0.228383 3 O s 63 0.204188 3 O pz
38 -0.191753 2 C pz 71 0.184558 3 O pz
65 0.165106 3 O px
Vector 14 Occ=2.000000D+00 E=-2.904395D-01
MO Center= -3.3D-01, 7.0D-02, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.291506 1 N py 95 -0.291029 4 N py
99 -0.267576 4 N py 12 0.264632 1 N py
4 0.197518 1 N py 91 -0.196700 4 N py
Vector 15 Occ=2.000000D+00 E=-2.859745D-01
MO Center= 3.0D-01, -2.4D-02, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.302096 3 O py 70 0.264009 3 O py
62 0.206524 3 O py 65 0.164550 3 O px
95 -0.165282 4 N py 8 -0.158233 1 N py
99 -0.157645 4 N py
Vector 16 Occ=2.000000D+00 E=-2.711820D-01
MO Center= 4.2D-01, -5.2D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.313902 3 O px 69 0.280865 3 O px
61 0.217074 3 O px 67 -0.191905 3 O pz
71 -0.171172 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.599069D-02
MO Center= -8.8D-01, 2.0D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.848444 7 H s 130 -0.832809 6 H s
43 0.806278 2 C s 101 0.422247 4 N s
14 0.409106 1 N s 150 -0.320777 8 H s
120 -0.311786 5 H s 97 0.298910 4 N s
10 0.294954 1 N s 139 -0.276014 7 H s
Vector 18 Occ=0.000000D+00 E= 2.449782D-03
MO Center= -5.7D-01, 1.6D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.164353 5 H s 150 -1.145418 8 H s
130 1.107288 6 H s 140 -1.102253 7 H s
44 1.054540 2 C px 46 -0.610958 2 C pz
15 0.464437 1 N px 104 -0.396879 4 N pz
129 0.256413 6 H s 139 -0.251794 7 H s
Vector 19 Occ=0.000000D+00 E= 2.100454D-02
MO Center= -1.4D-01, 1.2D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.693102 8 H s 120 1.567400 5 H s
140 -1.451154 7 H s 130 -1.394677 6 H s
43 1.028191 2 C s 14 -0.697521 1 N s
101 -0.677506 4 N s 17 -0.523022 1 N pz
104 -0.493277 4 N pz 39 0.442529 2 C s
Vector 20 Occ=0.000000D+00 E= 3.321010D-02
MO Center= -1.1D-01, 1.0D-02, 8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.108483 5 H s 150 -0.905507 8 H s
130 -0.756700 6 H s 140 0.629728 7 H s
41 0.598339 2 C py 17 -0.409770 1 N pz
129 -0.378177 6 H s 139 0.359730 7 H s
37 0.329506 2 C py 104 0.294032 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.456037D-02
MO Center= -4.2D-01, 1.2D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.743833 6 H s 140 -2.709319 7 H s
120 -2.026127 5 H s 150 2.031560 8 H s
102 -0.828790 4 N px 17 0.785754 1 N pz
101 0.742183 4 N s 14 -0.729880 1 N s
149 0.395895 8 H s 119 -0.393227 5 H s
Vector 22 Occ=0.000000D+00 E= 6.598386D-02
MO Center= 6.9D-02, -7.3D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.911106 2 C s 14 -2.398840 1 N s
72 -2.347399 3 O s 101 -2.354709 4 N s
120 -1.171788 5 H s 150 -1.102756 8 H s
39 0.833268 2 C s 97 0.549694 4 N s
10 0.544967 1 N s 140 -0.537092 7 H s
Vector 23 Occ=0.000000D+00 E= 6.916003D-02
MO Center= 2.3D-02, 1.1D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.957775 2 C py 101 -0.832315 4 N s
44 0.652094 2 C px 104 -0.653657 4 N pz
14 0.583878 1 N s 15 0.556540 1 N px
150 -0.535712 8 H s 74 -0.531733 3 O py
16 -0.467955 1 N py 120 0.445630 5 H s
Vector 24 Occ=0.000000D+00 E= 8.829526D-02
MO Center= 3.7D-01, -4.6D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.072188 2 C s 46 -4.636669 2 C pz
101 -3.716125 4 N s 14 -3.666782 1 N s
44 -2.694936 2 C px 72 1.955345 3 O s
130 -1.807443 6 H s 140 -1.794466 7 H s
102 1.322493 4 N px 15 -1.076603 1 N px
Vector 25 Occ=0.000000D+00 E= 1.132430D-01
MO Center= -3.9D-01, 5.5D-02, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.231322 2 C s 101 2.202618 4 N s
44 -1.960873 2 C px 149 -1.741825 8 H s
120 -1.714435 5 H s 43 1.538279 2 C s
119 -1.426337 5 H s 46 1.360710 2 C pz
72 -1.273957 3 O s 139 -1.206048 7 H s
Vector 26 Occ=0.000000D+00 E= 1.143352D-01
MO Center= -1.7D-01, -1.3D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.931714 2 C px 14 5.866453 1 N s
101 -5.085289 4 N s 46 -3.800492 2 C pz
150 -3.686447 8 H s 120 3.212705 5 H s
104 -1.089953 4 N pz 119 -1.024832 5 H s
129 -0.877126 6 H s 15 0.765239 1 N px
Vector 27 Occ=0.000000D+00 E= 1.257332D-01
MO Center= -3.4D-01, 1.7D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.920216 4 N s 14 2.437428 1 N s
43 -2.046828 2 C s 16 1.468247 1 N py
39 -1.452999 2 C s 103 -1.399459 4 N py
46 1.333377 2 C pz 120 -0.871917 5 H s
139 -0.847899 7 H s 129 -0.675906 6 H s
Vector 28 Occ=0.000000D+00 E= 1.336849D-01
MO Center= 7.3D-02, 1.1D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.532022 4 N pz 43 2.454046 2 C s
14 2.215915 1 N s 39 2.063185 2 C s
101 1.951180 4 N s 150 -1.691016 8 H s
15 -1.551436 1 N px 120 -1.541040 5 H s
44 1.400694 2 C px 97 -1.369773 4 N s
Vector 29 Occ=0.000000D+00 E= 1.353598D-01
MO Center= -8.1D-01, 8.9D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.884813 1 N pz 102 -2.375865 4 N px
46 -1.774820 2 C pz 44 1.623054 2 C px
129 1.604729 6 H s 149 1.530093 8 H s
130 1.286017 6 H s 15 1.203105 1 N px
101 -1.201169 4 N s 45 -1.177968 2 C py
Vector 30 Occ=0.000000D+00 E= 1.466980D-01
MO Center= -7.4D-01, 1.6D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.497350 4 N px 130 2.503560 6 H s
15 2.367787 1 N px 140 -2.219010 7 H s
14 -1.768169 1 N s 101 1.758308 4 N s
17 -1.525055 1 N pz 44 -1.438249 2 C px
10 1.036511 1 N s 104 -1.031926 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.561167D-01
MO Center= -2.4D-01, 1.0D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.252382 8 H s 120 2.130015 5 H s
140 -2.086910 7 H s 130 -1.812449 6 H s
72 1.357188 3 O s 17 -1.260007 1 N pz
104 -1.153037 4 N pz 14 -1.072586 1 N s
149 -1.028044 8 H s 10 0.991283 1 N s
Vector 32 Occ=0.000000D+00 E= 1.724590D-01
MO Center= -4.3D-01, 1.2D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.115760 6 H s 140 3.005197 7 H s
120 2.903936 5 H s 150 -2.792685 8 H s
102 1.813717 4 N px 17 -1.704083 1 N pz
14 1.239066 1 N s 101 -1.109842 4 N s
97 0.839780 4 N s 129 0.828137 6 H s
Vector 33 Occ=0.000000D+00 E= 1.938807D-01
MO Center= -2.2D-01, -9.5D-03, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.762692 4 N s 14 5.479211 1 N s
129 -3.862472 6 H s 139 3.716284 7 H s
17 -2.877379 1 N pz 102 2.498786 4 N px
16 2.401960 1 N py 45 -2.070120 2 C py
103 1.971797 4 N py 130 -1.637807 6 H s
Vector 34 Occ=0.000000D+00 E= 2.055305D-01
MO Center= -2.6D-01, -1.7D-01, -1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.021507 1 N pz 119 -3.285497 5 H s
43 -3.188104 2 C s 139 3.193698 7 H s
129 2.856580 6 H s 104 2.715823 4 N pz
102 1.895398 4 N px 39 -1.706151 2 C s
149 -1.454696 8 H s 14 1.324332 1 N s
Vector 35 Occ=0.000000D+00 E= 2.114683D-01
MO Center= 4.9D-02, 3.6D-01, -2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.594158 8 H s 102 4.250579 4 N px
119 3.438413 5 H s 17 -2.373577 1 N pz
15 1.750388 1 N px 150 -1.558649 8 H s
10 -1.403023 1 N s 120 1.298914 5 H s
101 1.281985 4 N s 139 1.068453 7 H s
Vector 36 Occ=0.000000D+00 E= 2.404620D-01
MO Center= -9.8D-02, 6.3D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.810042 2 C s 101 -13.629875 4 N s
14 -12.968465 1 N s 39 5.675940 2 C s
46 -3.469192 2 C pz 129 2.741379 6 H s
139 2.472985 7 H s 15 -2.037450 1 N px
149 1.956955 8 H s 119 1.874940 5 H s
Vector 37 Occ=0.000000D+00 E= 2.490710D-01
MO Center= 1.1D-01, -5.2D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.818145 1 N s 101 -9.543331 4 N s
44 5.201489 2 C px 15 4.349909 1 N px
104 -3.914497 4 N pz 46 -2.648456 2 C pz
10 -2.103454 1 N s 120 2.088890 5 H s
150 -2.005769 8 H s 97 1.969797 4 N s
Vector 38 Occ=0.000000D+00 E= 2.646190D-01
MO Center= 7.0D-01, -1.2D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.309295 2 C s 43 4.949662 2 C s
72 -4.692051 3 O s 46 -4.063756 2 C pz
75 4.020149 3 O pz 17 2.802038 1 N pz
101 -2.763392 4 N s 102 2.448287 4 N px
73 2.331057 3 O px 44 -2.053007 2 C px
Vector 39 Occ=0.000000D+00 E= 2.839384D-01
MO Center= 5.9D-01, -5.0D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.641451 2 C py 74 -2.418326 3 O py
17 -1.535061 1 N pz 102 1.507142 4 N px
119 1.163674 5 H s 149 -1.045574 8 H s
103 -0.921038 4 N py 139 0.830289 7 H s
16 -0.808869 1 N py 101 -0.807263 4 N s
Vector 40 Occ=0.000000D+00 E= 2.892421D-01
MO Center= -1.5D-01, 5.3D-02, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.958410 2 C s 14 4.861381 1 N s
101 4.879825 4 N s 46 2.280567 2 C pz
129 -1.533765 6 H s 10 1.514938 1 N s
97 1.522372 4 N s 149 -1.332773 8 H s
139 -1.279302 7 H s 119 -1.186424 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232685D-01
MO Center= 5.0D-01, -8.9D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.287358 1 N s 101 -10.367364 4 N s
44 8.213562 2 C px 46 -4.409705 2 C pz
73 -2.731277 3 O px 150 -2.613160 8 H s
120 2.522920 5 H s 40 2.351642 2 C px
119 -2.187338 5 H s 149 1.922534 8 H s
Vector 42 Occ=0.000000D+00 E= 3.262325D-01
MO Center= 3.1D-01, -4.1D-02, 6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.697454 3 O s 101 -6.011522 4 N s
14 -5.401671 1 N s 43 5.050713 2 C s
46 -3.890154 2 C pz 104 -2.228521 4 N pz
149 2.172177 8 H s 39 -1.967093 2 C s
68 -1.923200 3 O s 44 -1.844118 2 C px
Vector 43 Occ=0.000000D+00 E= 3.918945D-01
MO Center= -4.4D-02, 2.1D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.331196 4 N s 14 2.188698 1 N s
44 1.850539 2 C px 139 1.698395 7 H s
129 -1.519071 6 H s 40 -1.245010 2 C px
46 -1.225936 2 C pz 100 1.003675 4 N pz
140 -0.886921 7 H s 130 0.839663 6 H s
Vector 44 Occ=0.000000D+00 E= 4.187256D-01
MO Center= 6.9D-02, 2.8D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.224462 3 O s 42 -3.265986 2 C pz
149 -2.657178 8 H s 119 -2.537435 5 H s
46 -2.379900 2 C pz 14 -2.140313 1 N s
101 -2.133299 4 N s 139 2.082893 7 H s
129 2.047922 6 H s 102 1.963032 4 N px
Vector 45 Occ=0.000000D+00 E= 4.935442D-01
MO Center= -1.3D+00, 2.0D-01, -4.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.816434 2 C s 43 3.209709 2 C s
129 -3.134823 6 H s 15 -2.768383 1 N px
44 -2.177873 2 C px 35 -2.095183 2 C s
14 -2.054320 1 N s 119 -1.848824 5 H s
139 1.842388 7 H s 72 -1.631557 3 O s
Vector 46 Occ=0.000000D+00 E= 4.942587D-01
MO Center= 6.2D-01, -1.1D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.632811 2 C s 43 4.225064 2 C s
35 -2.869446 2 C s 139 -2.795051 7 H s
104 -2.469152 4 N pz 72 -2.222144 3 O s
101 -2.083903 4 N s 149 -1.845921 8 H s
14 -1.748867 1 N s 56 -1.606746 2 C dyy
Vector 47 Occ=0.000000D+00 E= 5.415498D-01
MO Center= -4.0D-01, 1.7D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.200880 2 C s 14 -9.889775 1 N s
101 -9.330720 4 N s 43 8.563918 2 C s
35 -4.829923 2 C s 10 -4.469547 1 N s
97 -4.460200 4 N s 119 2.944121 5 H s
149 2.920625 8 H s 42 -2.656900 2 C pz
center of mass
--------------
x = 0.03462282 y = 0.03949060 z = 0.07863296
moments of inertia (a.u.)
------------------
164.541239031565 -4.828121996013 6.334029790231
-4.828121996013 331.393925342700 19.300584151270
6.334029790231 19.300584151270 173.672346394428
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767644 -0.137849 -0.137849 -0.491945
1 0 1 0 0.174829 -0.719183 -0.719183 1.613195
1 0 0 1 -1.379036 -0.535681 -0.535681 -0.307675
2 2 0 0 -14.614041 -58.084859 -58.084859 101.555677
2 1 1 0 -1.505138 -1.331319 -1.331319 1.157500
2 1 0 1 -2.554480 2.561113 2.561113 -7.676706
2 0 2 0 -19.613419 -10.795228 -10.795228 1.977037
2 0 1 1 0.701490 5.291556 5.291556 -9.881622
2 0 0 2 -17.120669 -54.642554 -54.642554 92.164439
Line search:
step= 1.00 grad=-5.5D-05 hess= 1.8D-05 energy= -225.358962 mode=downhill
new step= 1.56 predicted energy= -225.358968
--------
Step 14
--------
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 -1.31859440 -0.05515530 0.04735009
2 C 6.0000 0.06254386 0.00984045 0.11557918
3 O 8.0000 0.66648438 -0.09796933 1.16567557
4 N 7.0000 0.70020190 0.22011080 -1.09482475
5 H 1.0000 -1.77186629 0.09151682 0.93302577
6 H 1.0000 -1.78958715 0.34473027 -0.74742213
7 H 1.0000 0.23201816 -0.01252118 -1.95967192
8 H 1.0000 1.69076978 0.02883021 -1.08027306
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6341836803
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4918479548 1.6677450991 -0.3170664327
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 1945.5
Time prior to 1st pass: 1945.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3589526799 -3.49D+02 6.85D-05 1.02D-04 1956.7
d= 0,ls=0.0,diis 2 -225.3589657943 -1.31D-05 1.62D-05 5.38D-06 1967.8
d= 0,ls=0.0,diis 3 -225.3589652152 5.79D-07 1.01D-05 1.18D-05 1978.8
d= 0,ls=0.0,diis 4 -225.3589663397 -1.12D-06 2.54D-06 3.51D-07 1989.9
d= 0,ls=0.0,diis 5 -225.3589663645 -2.48D-08 9.47D-07 8.04D-08 2000.9
Total DFT energy = -225.358966364504
One electron energy = -551.165830497163
Coulomb energy = 231.553489198067
Exchange-Corr. energy = -29.380808745704
Nuclear repulsion energy = 123.634183680296
Numeric. integr. density = 32.000003633709
Total iterative time = 55.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030693D+01
MO Center= 6.3D-02, 9.8D-03, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565288 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054177D+00
MO Center= 3.1D-01, -3.4D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405246 3 O s 35 0.272058 2 C s
68 0.253366 3 O s
Vector 6 Occ=2.000000D+00 E=-9.290514D-01
MO Center= -1.1D-01, 4.6D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.299695 1 N s 93 0.296607 4 N s
64 -0.279460 3 O s 68 -0.196186 3 O s
Vector 7 Occ=2.000000D+00 E=-8.905405D-01
MO Center= -2.6D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.360944 4 N s 6 0.356644 1 N s
97 -0.184187 4 N s 10 0.180713 1 N s
Vector 8 Occ=2.000000D+00 E=-6.225809D-01
MO Center= -2.0D-01, 7.0D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320828 2 C s 7 0.190676 1 N px
96 0.152863 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.600247D-01
MO Center= -3.2D-01, 7.8D-02, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210464 4 N pz 36 0.177116 2 C px
7 -0.164420 1 N px 128 0.155091 6 H s
138 -0.151205 7 H s
Vector 10 Occ=2.000000D+00 E=-5.469390D-01
MO Center= -2.7D-01, 7.9D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.209507 1 N pz 94 0.169846 4 N px
Vector 11 Occ=2.000000D+00 E=-4.806770D-01
MO Center= -2.1D-01, 7.1D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.234918 4 N px 9 -0.185814 1 N pz
118 -0.175936 5 H s 148 0.176529 8 H s
90 0.163410 4 N px
Vector 12 Occ=2.000000D+00 E=-4.338616D-01
MO Center= 6.8D-02, 1.5D-02, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246055 2 C py 66 0.191905 3 O py
33 0.165645 2 C py 95 0.160952 4 N py
70 0.158339 3 O py 8 0.154119 1 N py
Vector 13 Occ=2.000000D+00 E=-4.242691D-01
MO Center= 5.6D-01, -8.3D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.309754 3 O s 67 0.284548 3 O pz
64 0.228127 3 O s 63 0.203786 3 O pz
38 -0.192083 2 C pz 71 0.184029 3 O pz
65 0.165491 3 O px
Vector 14 Occ=2.000000D+00 E=-2.905609D-01
MO Center= -3.0D-01, 8.2D-02, -5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.295334 4 N py 8 0.286659 1 N py
99 -0.271495 4 N py 12 0.260332 1 N py
91 -0.199736 4 N py 4 0.194191 1 N py
Vector 15 Occ=2.000000D+00 E=-2.862262D-01
MO Center= 2.7D-01, -3.2D-02, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.302187 3 O py 70 0.264090 3 O py
62 0.206585 3 O py 8 -0.166825 1 N py
65 0.164220 3 O px 95 -0.156056 4 N py
12 -0.151770 1 N py
Vector 16 Occ=2.000000D+00 E=-2.712221D-01
MO Center= 4.2D-01, -5.1D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.313765 3 O px 69 0.280698 3 O px
61 0.216969 3 O px 67 -0.191951 3 O pz
71 -0.171286 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.601007D-02
MO Center= -8.7D-01, 2.0D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.849895 7 H s 130 -0.828828 6 H s
43 0.805568 2 C s 101 0.422752 4 N s
14 0.408065 1 N s 150 -0.322598 8 H s
120 -0.311404 5 H s 97 0.299427 4 N s
10 0.294259 1 N s 139 -0.277143 7 H s
Vector 18 Occ=0.000000D+00 E= 2.370594D-03
MO Center= -5.8D-01, 1.6D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.162996 5 H s 150 -1.141167 8 H s
130 1.108692 6 H s 140 -1.098751 7 H s
44 1.052738 2 C px 46 -0.609516 2 C pz
15 0.464874 1 N px 104 -0.397077 4 N pz
129 0.257548 6 H s 139 -0.252543 7 H s
Vector 19 Occ=0.000000D+00 E= 2.099321D-02
MO Center= -1.3D-01, 1.2D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.695319 8 H s 120 1.561227 5 H s
140 -1.451379 7 H s 130 -1.393598 6 H s
43 1.032015 2 C s 14 -0.702096 1 N s
101 -0.675436 4 N s 17 -0.521762 1 N pz
104 -0.489142 4 N pz 39 0.443546 2 C s
Vector 20 Occ=0.000000D+00 E= 3.310176D-02
MO Center= -1.2D-01, 1.4D-02, 9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.130965 5 H s 150 -0.908266 8 H s
130 -0.766154 6 H s 140 0.628415 7 H s
41 0.595383 2 C py 17 -0.416063 1 N pz
129 -0.380539 6 H s 139 0.360419 7 H s
37 0.328428 2 C py 104 0.294098 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.454059D-02
MO Center= -4.2D-01, 1.2D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.740458 6 H s 140 -2.695758 7 H s
120 -2.014193 5 H s 150 2.021517 8 H s
102 -0.820291 4 N px 17 0.781393 1 N pz
101 0.743744 4 N s 14 -0.716542 1 N s
119 -0.391927 5 H s 149 0.392610 8 H s
Vector 22 Occ=0.000000D+00 E= 6.594081D-02
MO Center= 7.7D-02, -1.6D-01, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.897084 2 C s 14 -2.412019 1 N s
72 -2.343843 3 O s 101 -2.330892 4 N s
120 -1.189159 5 H s 150 -1.082537 8 H s
39 0.835387 2 C s 97 0.550780 4 N s
140 -0.550934 7 H s 10 0.537891 1 N s
Vector 23 Occ=0.000000D+00 E= 6.911671D-02
MO Center= 2.0D-02, 1.9D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.958110 2 C py 101 -0.914196 4 N s
104 -0.670486 4 N pz 44 0.650679 2 C px
43 0.588667 2 C s 150 -0.572908 8 H s
15 0.548142 1 N px 74 -0.531548 3 O py
14 0.506000 1 N s 16 -0.469927 1 N py
Vector 24 Occ=0.000000D+00 E= 8.828205D-02
MO Center= 3.7D-01, -4.7D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.075605 2 C s 46 -4.643463 2 C pz
101 -3.726268 4 N s 14 -3.660444 1 N s
44 -2.682580 2 C px 72 1.954986 3 O s
130 -1.807009 6 H s 140 -1.799169 7 H s
102 1.313481 4 N px 15 -1.076542 1 N px
Vector 25 Occ=0.000000D+00 E= 1.131529D-01
MO Center= -3.3D-01, 3.8D-02, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.403581 4 N s 44 -2.276169 2 C px
39 2.203780 2 C s 120 -1.856140 5 H s
149 -1.727649 8 H s 43 1.555771 2 C s
46 1.511470 2 C pz 119 -1.383381 5 H s
14 -1.351992 1 N s 72 -1.249837 3 O s
Vector 26 Occ=0.000000D+00 E= 1.142981D-01
MO Center= -2.2D-01, 3.9D-03, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.825993 2 C px 14 5.820940 1 N s
101 -4.963269 4 N s 46 -3.716156 2 C pz
150 -3.663321 8 H s 120 3.126224 5 H s
119 -1.086792 5 H s 104 -1.068789 4 N pz
129 -0.922870 6 H s 17 0.749025 1 N pz
Vector 27 Occ=0.000000D+00 E= 1.256528D-01
MO Center= -3.4D-01, 1.7D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.984126 4 N s 14 2.413543 1 N s
43 -2.061113 2 C s 39 -1.470246 2 C s
16 1.461729 1 N py 103 -1.413687 4 N py
46 1.350595 2 C pz 120 -0.883559 5 H s
139 -0.861623 7 H s 129 -0.675287 6 H s
Vector 28 Occ=0.000000D+00 E= 1.337433D-01
MO Center= 1.1D-01, 1.1D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.556285 4 N pz 43 2.434270 2 C s
14 2.191156 1 N s 39 2.042267 2 C s
101 1.899170 4 N s 150 -1.681208 8 H s
15 -1.513519 1 N px 120 -1.513183 5 H s
44 1.455622 2 C px 97 -1.380499 4 N s
Vector 29 Occ=0.000000D+00 E= 1.351685D-01
MO Center= -8.5D-01, 9.4D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.852137 1 N pz 102 -2.354362 4 N px
46 -1.824421 2 C pz 44 1.609913 2 C px
129 1.599141 6 H s 149 1.537392 8 H s
101 -1.314601 4 N s 130 1.290751 6 H s
15 1.267669 1 N px 10 1.143354 1 N s
Vector 30 Occ=0.000000D+00 E= 1.467318D-01
MO Center= -7.4D-01, 1.6D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.498131 4 N px 130 2.501192 6 H s
15 2.355786 1 N px 140 -2.217216 7 H s
101 1.788834 4 N s 14 -1.762992 1 N s
17 -1.534666 1 N pz 44 -1.454505 2 C px
10 1.041592 1 N s 104 -1.022984 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.560115D-01
MO Center= -2.0D-01, 9.7D-02, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.272131 8 H s 120 2.105370 5 H s
140 -2.103249 7 H s 130 -1.789200 6 H s
72 1.350840 3 O s 17 -1.233730 1 N pz
104 -1.138765 4 N pz 14 -1.051182 1 N s
149 -1.041048 8 H s 10 0.992069 1 N s
Vector 32 Occ=0.000000D+00 E= 1.723736D-01
MO Center= -4.6D-01, 1.2D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.131802 6 H s 140 2.958587 7 H s
120 2.920442 5 H s 150 -2.760134 8 H s
102 1.754974 4 N px 17 -1.722451 1 N pz
14 1.186902 1 N s 101 -1.124592 4 N s
97 0.847956 4 N s 129 0.818089 6 H s
Vector 33 Occ=0.000000D+00 E= 1.937094D-01
MO Center= -2.0D-01, 5.9D-03, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.755514 4 N s 14 5.497543 1 N s
129 -3.798311 6 H s 139 3.749380 7 H s
17 -2.853865 1 N pz 102 2.586646 4 N px
16 2.419820 1 N py 45 -2.098697 2 C py
103 2.005574 4 N py 130 -1.614373 6 H s
Vector 34 Occ=0.000000D+00 E= 2.053505D-01
MO Center= -2.3D-01, -1.3D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.956805 1 N pz 43 -3.292062 2 C s
139 3.162810 7 H s 119 -3.131121 5 H s
129 2.947233 6 H s 104 2.743745 4 N pz
102 2.051054 4 N px 39 -1.725967 2 C s
149 -1.659962 8 H s 14 1.250953 1 N s
Vector 35 Occ=0.000000D+00 E= 2.110993D-01
MO Center= -6.0D-03, 3.0D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.474040 8 H s 102 4.085741 4 N px
119 3.594486 5 H s 17 -2.476970 1 N pz
15 1.711341 1 N px 150 -1.566990 8 H s
10 -1.376822 1 N s 120 1.337268 5 H s
101 1.281096 4 N s 44 1.124469 2 C px
Vector 36 Occ=0.000000D+00 E= 2.405426D-01
MO Center= -1.0D-01, 6.7D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.812136 2 C s 101 -13.558940 4 N s
14 -13.026405 1 N s 39 5.670663 2 C s
46 -3.434351 2 C pz 129 2.740967 6 H s
139 2.479248 7 H s 15 -2.076335 1 N px
149 1.980088 8 H s 119 1.846502 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489637D-01
MO Center= 1.1D-01, -4.4D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.733767 1 N s 101 -9.614280 4 N s
44 5.184975 2 C px 15 4.329288 1 N px
104 -3.923285 4 N pz 46 -2.653293 2 C pz
10 -2.098107 1 N s 120 2.081473 5 H s
150 -2.007964 8 H s 97 1.972775 4 N s
Vector 38 Occ=0.000000D+00 E= 2.643169D-01
MO Center= 7.0D-01, -1.2D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.323558 2 C s 43 4.914483 2 C s
72 -4.725972 3 O s 46 -4.039725 2 C pz
75 4.013944 3 O pz 17 2.831450 1 N pz
101 -2.749346 4 N s 102 2.387248 4 N px
73 2.344811 3 O px 44 -2.013783 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838839D-01
MO Center= 5.9D-01, -4.3D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.644737 2 C py 74 -2.418994 3 O py
17 -1.519852 1 N pz 102 1.480038 4 N px
119 1.164182 5 H s 149 -1.015151 8 H s
103 -0.916709 4 N py 101 -0.865950 4 N s
139 0.826696 7 H s 16 -0.812036 1 N py
Vector 40 Occ=0.000000D+00 E= 2.893827D-01
MO Center= -1.6D-01, 5.2D-02, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.962305 2 C s 14 4.885978 1 N s
101 4.890714 4 N s 46 2.270015 2 C pz
129 -1.543657 6 H s 10 1.520060 1 N s
97 1.519845 4 N s 149 -1.349850 8 H s
139 -1.275815 7 H s 119 -1.182473 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232420D-01
MO Center= 4.7D-01, -9.2D-02, 8.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.108868 1 N s 101 -10.579974 4 N s
44 8.154012 2 C px 46 -4.532547 2 C pz
73 -2.750163 3 O px 150 -2.587356 8 H s
120 2.546072 5 H s 40 2.340112 2 C px
119 -2.140110 5 H s 149 1.993218 8 H s
Vector 42 Occ=0.000000D+00 E= 3.258718D-01
MO Center= 3.5D-01, -4.1D-02, 6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.664741 3 O s 14 -5.744328 1 N s
101 -5.750703 4 N s 43 5.102762 2 C s
46 -3.793336 2 C pz 104 -2.153799 4 N pz
44 -2.115952 2 C px 149 2.071846 8 H s
39 -1.925030 2 C s 68 -1.921772 3 O s
Vector 43 Occ=0.000000D+00 E= 3.918183D-01
MO Center= -4.2D-02, 2.0D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.327495 4 N s 14 2.170964 1 N s
44 1.850665 2 C px 139 1.669201 7 H s
129 -1.516818 6 H s 40 -1.246300 2 C px
46 -1.226350 2 C pz 100 1.000568 4 N pz
140 -0.898482 7 H s 130 0.836391 6 H s
Vector 44 Occ=0.000000D+00 E= 4.187490D-01
MO Center= 6.6D-02, 2.7D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.237505 3 O s 42 -3.260995 2 C pz
149 -2.620962 8 H s 119 -2.553451 5 H s
46 -2.370779 2 C pz 14 -2.156334 1 N s
101 -2.119127 4 N s 129 2.057406 6 H s
139 2.044991 7 H s 102 1.911134 4 N px
Vector 45 Occ=0.000000D+00 E= 4.933659D-01
MO Center= -8.7D-01, 1.5D-01, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.760335 2 C s 129 -3.229774 6 H s
139 2.653687 7 H s 15 -2.526237 1 N px
44 -2.385742 2 C px 40 -1.835254 2 C px
119 -1.741585 5 H s 104 1.724812 4 N pz
43 1.576655 2 C s 149 1.317680 8 H s
Vector 46 Occ=0.000000D+00 E= 4.938588D-01
MO Center= 2.1D-01, 3.1D-02, -8.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.661115 2 C s 43 5.081917 2 C s
35 -3.416927 2 C s 72 -2.628844 3 O s
101 -2.400812 4 N s 14 -2.359237 1 N s
139 -2.016688 7 H s 104 -2.001106 4 N pz
56 -1.909718 2 C dyy 58 -1.839031 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.415834D-01
MO Center= -4.0D-01, 2.0D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.195020 2 C s 14 -9.886214 1 N s
101 -9.336023 4 N s 43 8.553237 2 C s
35 -4.829618 2 C s 10 -4.487965 1 N s
97 -4.454455 4 N s 149 2.951642 8 H s
119 2.934551 5 H s 42 -2.641471 2 C pz
center of mass
--------------
x = 0.03462639 y = 0.04145889 z = 0.07829601
moments of inertia (a.u.)
------------------
164.519092038101 -4.915482252098 6.279518467201
-4.915482252098 331.270967344524 19.494061125587
6.279518467201 19.494061125587 173.722747896529
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767749 -0.137950 -0.137950 -0.491848
1 0 1 0 0.167710 -0.750018 -0.750018 1.667745
1 0 0 1 -1.375266 -0.529100 -0.529100 -0.317066
2 2 0 0 -14.616895 -58.079280 -58.079280 101.541665
2 1 1 0 -1.512652 -1.356333 -1.356333 1.200015
2 1 0 1 -2.551913 2.547619 2.547619 -7.647151
2 0 2 0 -19.616029 -10.818632 -10.818632 2.021234
2 0 1 1 0.718005 5.342099 5.342099 -9.966193
2 0 0 2 -17.128937 -54.619076 -54.619076 92.109216
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.491782 -0.104228 0.089479 -0.001023 0.000361 0.002215
2 C 0.118191 0.018596 0.218413 0.000582 -0.001227 0.000316
3 O 1.259473 -0.185135 2.202807 -0.000756 0.000079 0.000510
4 N 1.323190 0.415949 -2.068919 -0.000321 0.001223 0.003057
5 H -3.348342 0.172942 1.763163 0.000381 0.000759 -0.000281
6 H -3.381829 0.651446 -1.412423 -0.000339 -0.000948 -0.000941
7 H 0.438451 -0.023662 -3.703243 -0.001277 0.000144 -0.004182
8 H 3.195092 0.054481 -2.041420 0.002753 -0.000392 -0.000694
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.11 |
----------------------------------------
| WALL | 0.04 | 33.11 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -225.35896636 -4.2D-05 0.00418 0.00144 0.00675 0.02074 2042.6
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2040.4
Time prior to 1st pass: 2040.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3589735784 -3.49D+02 1.05D-04 2.61D-04 2051.5
d= 0,ls=0.0,diis 2 -225.3590037094 -3.01D-05 3.22D-05 3.67D-05 2062.4
d= 0,ls=0.0,diis 3 -225.3590022002 1.51D-06 1.99D-05 5.32D-05 2073.5
d= 0,ls=0.0,diis 4 -225.3590073196 -5.12D-06 5.53D-06 1.71D-06 2084.5
d= 0,ls=0.0,diis 5 -225.3590074446 -1.25D-07 1.96D-06 3.10D-07 2095.7
Total DFT energy = -225.359007444560
One electron energy = -551.237162578162
Coulomb energy = 231.590216029194
Exchange-Corr. energy = -29.384175651678
Nuclear repulsion energy = 123.672114756086
Numeric. integr. density = 32.000003604229
Total iterative time = 55.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030691D+01
MO Center= 6.2D-02, 1.2D-02, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565288 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.053960D+00
MO Center= 3.1D-01, -3.3D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404568 3 O s 35 0.272141 2 C s
68 0.253093 3 O s
Vector 6 Occ=2.000000D+00 E=-9.293509D-01
MO Center= -9.9D-02, 4.5D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.298930 4 N s 6 0.296649 1 N s
64 -0.280358 3 O s 68 -0.196751 3 O s
97 0.150345 4 N s
Vector 7 Occ=2.000000D+00 E=-8.910511D-01
MO Center= -2.7D-01, 7.8D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358798 1 N s 93 -0.358595 4 N s
97 -0.183788 4 N s 10 0.181511 1 N s
Vector 8 Occ=2.000000D+00 E=-6.231313D-01
MO Center= -2.0D-01, 6.9D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320729 2 C s 7 0.189920 1 N px
96 0.153872 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.606406D-01
MO Center= -2.6D-01, 7.9D-02, -5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.216324 4 N pz 36 0.177286 2 C px
7 -0.163159 1 N px 138 -0.158939 7 H s
Vector 10 Occ=2.000000D+00 E=-5.476530D-01
MO Center= -3.1D-01, 7.8D-02, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214190 1 N pz 94 0.170252 4 N px
5 0.152406 1 N pz 128 -0.152727 6 H s
Vector 11 Occ=2.000000D+00 E=-4.811215D-01
MO Center= -2.3D-01, 6.9D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.233032 4 N px 9 -0.187487 1 N pz
118 -0.177293 5 H s 148 0.174975 8 H s
90 0.162269 4 N px
Vector 12 Occ=2.000000D+00 E=-4.339415D-01
MO Center= 6.4D-02, 1.3D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246689 2 C py 66 0.192447 3 O py
33 0.166040 2 C py 95 0.161217 4 N py
70 0.158712 3 O py 8 0.155344 1 N py
Vector 13 Occ=2.000000D+00 E=-4.241760D-01
MO Center= 5.6D-01, -8.1D-02, 9.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310180 3 O s 67 0.285399 3 O pz
64 0.228597 3 O s 63 0.204357 3 O pz
38 -0.191296 2 C pz 71 0.184774 3 O pz
65 0.165143 3 O px
Vector 14 Occ=2.000000D+00 E=-2.905012D-01
MO Center= -3.5D-01, 6.6D-02, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.293746 1 N py 95 -0.288423 4 N py
12 0.266658 1 N py 99 -0.264907 4 N py
4 0.199048 1 N py 91 -0.194913 4 N py
Vector 15 Occ=2.000000D+00 E=-2.860919D-01
MO Center= 3.2D-01, -2.0D-02, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301832 3 O py 70 0.263749 3 O py
62 0.206349 3 O py 95 -0.169391 4 N py
65 0.165210 3 O px 99 -0.161107 4 N py
8 -0.153477 1 N py 69 0.150352 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710792D-01
MO Center= 4.2D-01, -5.2D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.313385 3 O px 69 0.280420 3 O px
61 0.216719 3 O px 67 -0.192567 3 O pz
71 -0.171778 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.584418D-02
MO Center= -8.9D-01, 2.1D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.844414 7 H s 130 -0.839774 6 H s
43 0.810620 2 C s 101 0.418442 4 N s
14 0.410137 1 N s 150 -0.318736 8 H s
120 -0.316173 5 H s 10 0.295992 1 N s
97 0.296349 4 N s 139 -0.271889 7 H s
Vector 18 Occ=0.000000D+00 E= 2.526852D-03
MO Center= -5.6D-01, 1.6D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.164001 5 H s 150 -1.148673 8 H s
140 -1.110473 7 H s 130 1.102825 6 H s
44 1.055919 2 C px 46 -0.611836 2 C pz
15 0.464192 1 N px 104 -0.399201 4 N pz
129 0.254151 6 H s 139 -0.252783 7 H s
Vector 19 Occ=0.000000D+00 E= 2.111413D-02
MO Center= -1.8D-01, 1.2D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.680077 8 H s 120 1.587904 5 H s
140 -1.445603 7 H s 130 -1.412539 6 H s
43 1.037552 2 C s 14 -0.694604 1 N s
101 -0.688120 4 N s 17 -0.528211 1 N pz
104 -0.491175 4 N pz 39 0.445261 2 C s
Vector 20 Occ=0.000000D+00 E= 3.306049D-02
MO Center= -8.7D-02, 1.1D-02, 6.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.108445 5 H s 150 -0.967495 8 H s
130 -0.777692 6 H s 140 0.681237 7 H s
41 0.595083 2 C py 17 -0.416124 1 N pz
129 -0.381861 6 H s 139 0.371491 7 H s
37 0.327866 2 C py 104 0.299033 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.470145D-02
MO Center= -4.1D-01, 1.2D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.718526 6 H s 140 -2.717988 7 H s
150 2.022106 8 H s 120 -2.010221 5 H s
102 -0.825409 4 N px 17 0.777183 1 N pz
14 -0.736930 1 N s 101 0.721278 4 N s
119 -0.394680 5 H s 149 0.396048 8 H s
Vector 22 Occ=0.000000D+00 E= 6.596976D-02
MO Center= 5.7D-02, 6.1D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.924448 2 C s 14 -2.374639 1 N s
101 -2.386208 4 N s 72 -2.349805 3 O s
120 -1.142446 5 H s 150 -1.137259 8 H s
39 0.837732 2 C s 10 0.551978 1 N s
97 0.545066 4 N s 130 -0.530568 6 H s
Vector 23 Occ=0.000000D+00 E= 6.919808D-02
MO Center= 3.0D-02, -1.6D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.958208 2 C py 14 0.686308 1 N s
101 -0.685892 4 N s 44 0.634328 2 C px
104 -0.630197 4 N pz 15 0.572480 1 N px
74 -0.529433 3 O py 120 0.503616 5 H s
150 -0.490415 8 H s 16 -0.464964 1 N py
Vector 24 Occ=0.000000D+00 E= 8.833244D-02
MO Center= 3.7D-01, -4.3D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.085539 2 C s 46 -4.640204 2 C pz
101 -3.711200 4 N s 14 -3.683311 1 N s
44 -2.705868 2 C px 72 1.957237 3 O s
130 -1.815003 6 H s 140 -1.803300 7 H s
102 1.320117 4 N px 15 -1.081420 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135781D-01
MO Center= -5.5D-01, 1.0D-01, -1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.302660 2 C s 149 -1.749764 8 H s
119 -1.564540 5 H s 43 1.538707 2 C s
101 1.501563 4 N s 72 -1.324445 3 O s
120 -1.258947 5 H s 97 1.193722 4 N s
10 1.184440 1 N s 139 -1.158066 7 H s
Vector 26 Occ=0.000000D+00 E= 1.143250D-01
MO Center= -1.6D-02, -4.2D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.131591 2 C px 14 5.925343 1 N s
101 -5.402531 4 N s 46 -3.976591 2 C pz
150 -3.706256 8 H s 120 3.438903 5 H s
104 -1.084018 4 N pz 15 0.883113 1 N px
119 -0.796864 5 H s 129 -0.748096 6 H s
Vector 27 Occ=0.000000D+00 E= 1.256002D-01
MO Center= -3.4D-01, 1.5D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.887286 4 N s 14 2.535430 1 N s
43 -2.019399 2 C s 16 1.472102 1 N py
39 -1.430379 2 C s 103 -1.397493 4 N py
46 1.291436 2 C pz 120 -0.838256 5 H s
139 -0.834694 7 H s 129 -0.698839 6 H s
Vector 28 Occ=0.000000D+00 E= 1.338649D-01
MO Center= 7.3D-02, 1.2D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.541553 4 N pz 43 2.469315 2 C s
14 2.206564 1 N s 39 2.082266 2 C s
101 1.904248 4 N s 150 -1.704418 8 H s
15 -1.552164 1 N px 120 -1.508743 5 H s
44 1.456969 2 C px 97 -1.362827 4 N s
Vector 29 Occ=0.000000D+00 E= 1.353284D-01
MO Center= -8.4D-01, 8.6D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.872923 1 N pz 102 -2.344514 4 N px
46 -1.774079 2 C pz 44 1.644363 2 C px
129 1.593344 6 H s 149 1.497622 8 H s
130 1.338672 6 H s 15 1.243636 1 N px
139 -1.173547 7 H s 45 -1.166693 2 C py
Vector 30 Occ=0.000000D+00 E= 1.467496D-01
MO Center= -6.9D-01, 1.5D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.544073 4 N px 130 2.447006 6 H s
15 2.351405 1 N px 140 -2.216157 7 H s
14 -1.758649 1 N s 101 1.739134 4 N s
17 -1.595796 1 N pz 44 -1.443190 2 C px
104 -1.035782 4 N pz 119 1.020101 5 H s
Vector 31 Occ=0.000000D+00 E= 1.563064D-01
MO Center= -3.2D-01, 1.1D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.194871 5 H s 150 2.201196 8 H s
140 -2.027554 7 H s 130 -1.893190 6 H s
72 1.359303 3 O s 17 -1.286277 1 N pz
104 -1.157156 4 N pz 14 -1.042761 1 N s
149 -0.996114 8 H s 10 0.970972 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726609D-01
MO Center= -3.6D-01, 1.2D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.091811 7 H s 130 -3.072674 6 H s
120 2.840736 5 H s 150 -2.847281 8 H s
102 1.862101 4 N px 17 -1.640486 1 N pz
14 1.303307 1 N s 101 -1.106985 4 N s
10 -0.849311 1 N s 129 0.841085 6 H s
Vector 33 Occ=0.000000D+00 E= 1.939525D-01
MO Center= -2.2D-01, -2.0D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.766018 4 N s 14 5.491432 1 N s
129 -3.909614 6 H s 139 3.678402 7 H s
17 -2.903431 1 N pz 102 2.445351 4 N px
16 2.422621 1 N py 45 -2.085114 2 C py
103 1.989460 4 N py 130 -1.623351 6 H s
Vector 34 Occ=0.000000D+00 E= 2.056906D-01
MO Center= -2.3D-01, -1.4D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.940629 1 N pz 139 3.306713 7 H s
43 -3.260403 2 C s 119 -3.198948 5 H s
129 2.810500 6 H s 104 2.728546 4 N pz
102 2.011776 4 N px 39 -1.716573 2 C s
149 -1.554743 8 H s 14 1.467482 1 N s
Vector 35 Occ=0.000000D+00 E= 2.119304D-01
MO Center= 3.7D-02, 3.3D-01, -2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.607770 8 H s 102 4.205404 4 N px
119 3.525231 5 H s 17 -2.509961 1 N pz
15 1.718123 1 N px 150 -1.528287 8 H s
101 1.394317 4 N s 10 -1.369117 1 N s
120 1.318745 5 H s 43 -1.053884 2 C s
Vector 36 Occ=0.000000D+00 E= 2.404670D-01
MO Center= -1.0D-01, 5.9D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.825147 2 C s 101 -13.655942 4 N s
14 -12.957971 1 N s 39 5.690322 2 C s
46 -3.476818 2 C pz 129 2.728926 6 H s
139 2.516623 7 H s 15 -2.022675 1 N px
149 1.924395 8 H s 119 1.902077 5 H s
Vector 37 Occ=0.000000D+00 E= 2.491368D-01
MO Center= 1.0D-01, -4.7D-02, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.797806 1 N s 101 -9.574083 4 N s
44 5.209048 2 C px 15 4.373012 1 N px
104 -3.913099 4 N pz 46 -2.672351 2 C pz
10 -2.113882 1 N s 120 2.115187 5 H s
150 -2.031249 8 H s 97 1.993296 4 N s
Vector 38 Occ=0.000000D+00 E= 2.645230D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.330919 2 C s 43 4.892980 2 C s
72 -4.695448 3 O s 46 -4.036189 2 C pz
75 4.027865 3 O pz 17 2.760891 1 N pz
101 -2.713176 4 N s 102 2.453180 4 N px
73 2.321802 3 O px 44 -2.067157 2 C px
Vector 39 Occ=0.000000D+00 E= 2.839641D-01
MO Center= 5.9D-01, -6.9D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.631104 2 C py 74 -2.413869 3 O py
17 -1.576628 1 N pz 102 1.506585 4 N px
119 1.142414 5 H s 149 -1.077452 8 H s
103 -0.922357 4 N py 139 0.792028 7 H s
16 -0.785108 1 N py 130 -0.745548 6 H s
Vector 40 Occ=0.000000D+00 E= 2.894232D-01
MO Center= -1.5D-01, 5.6D-02, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.943632 2 C s 101 4.898263 4 N s
14 4.855260 1 N s 46 2.239028 2 C pz
97 1.544140 4 N s 10 1.519587 1 N s
129 -1.497658 6 H s 149 -1.330871 8 H s
139 -1.302446 7 H s 119 -1.210200 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232694D-01
MO Center= 5.7D-01, -7.2D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.585116 1 N s 101 -10.005322 4 N s
44 8.322191 2 C px 46 -4.172846 2 C pz
73 -2.683026 3 O px 150 -2.652344 8 H s
120 2.467874 5 H s 40 2.360865 2 C px
119 -2.287244 5 H s 149 1.818840 8 H s
Vector 42 Occ=0.000000D+00 E= 3.262586D-01
MO Center= 2.4D-01, -4.8D-02, 6.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.653431 3 O s 101 -6.653599 4 N s
43 5.088353 2 C s 14 -4.766086 1 N s
46 -4.180354 2 C pz 104 -2.277946 4 N pz
149 2.274943 8 H s 39 -1.957253 2 C s
68 -1.913952 3 O s 130 -1.727842 6 H s
Vector 43 Occ=0.000000D+00 E= 3.918842D-01
MO Center= -4.8D-02, 2.6D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.305079 4 N s 14 2.183900 1 N s
44 1.864752 2 C px 139 1.677115 7 H s
129 -1.508099 6 H s 40 -1.221877 2 C px
46 -1.202760 2 C pz 100 1.000330 4 N pz
140 -0.877446 7 H s 130 0.855912 6 H s
Vector 44 Occ=0.000000D+00 E= 4.189329D-01
MO Center= 7.4D-02, 2.7D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.217586 3 O s 42 -3.258041 2 C pz
149 -2.683551 8 H s 119 -2.526960 5 H s
46 -2.377615 2 C pz 101 -2.135192 4 N s
14 -2.112226 1 N s 139 2.104287 7 H s
129 2.025918 6 H s 102 1.985888 4 N px
Vector 45 Occ=0.000000D+00 E= 4.933081D-01
MO Center= -1.3D+00, 2.0D-01, 4.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.076150 2 C s 43 3.715885 2 C s
129 -3.020591 6 H s 15 -2.773395 1 N px
35 -2.439791 2 C s 14 -2.268149 1 N s
44 -2.034189 2 C px 72 -1.880407 3 O s
119 -1.824945 5 H s 139 1.479402 7 H s
Vector 46 Occ=0.000000D+00 E= 4.949671D-01
MO Center= 6.7D-01, -1.9D-02, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.731068 2 C s 43 3.881120 2 C s
139 -2.982033 7 H s 35 -2.621258 2 C s
104 -2.584705 4 N pz 72 -2.033712 3 O s
101 -1.995396 4 N s 149 -1.881875 8 H s
14 -1.542954 1 N s 56 -1.468012 2 C dyy
Vector 47 Occ=0.000000D+00 E= 5.416327D-01
MO Center= -4.0D-01, 3.4D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.086628 2 C s 14 -9.854475 1 N s
101 -9.372875 4 N s 43 8.529201 2 C s
35 -4.807195 2 C s 10 -4.484600 1 N s
97 -4.481211 4 N s 119 2.985240 5 H s
149 2.943656 8 H s 42 -2.698202 2 C pz
center of mass
--------------
x = 0.03514615 y = 0.04019713 z = 0.07708221
moments of inertia (a.u.)
------------------
164.464931105215 -4.775442460364 6.261059724542
-4.775442460364 331.275939969304 19.192625463954
6.261059724542 19.192625463954 173.577605315422
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770639 -0.146672 -0.146672 -0.477294
1 0 1 0 0.175025 -0.728745 -0.728745 1.632515
1 0 0 1 -1.374691 -0.511970 -0.511970 -0.350751
2 2 0 0 -14.610690 -58.061153 -58.061153 101.511616
2 1 1 0 -1.498466 -1.316349 -1.316349 1.134232
2 1 0 1 -2.559961 2.540379 2.540379 -7.640719
2 0 2 0 -19.602167 -10.786422 -10.786422 1.970676
2 0 1 1 0.694275 5.262964 5.262964 -9.831653
2 0 0 2 -17.134201 -54.620484 -54.620484 92.106768
Line search:
step= 1.00 grad=-8.3D-05 hess= 4.2D-05 energy= -225.359007 mode=accept
new step= 1.00 predicted energy= -225.359007
--------
Step 15
--------
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 -1.31799400 -0.05539162 0.04661076
2 C 6.0000 0.06227813 0.01210786 0.11531191
3 O 8.0000 0.66720679 -0.09754468 1.16515761
4 N 7.0000 0.70026373 0.21485502 -1.09622922
5 H 1.0000 -1.77254502 0.08891914 0.93294533
6 H 1.0000 -1.78928662 0.34809057 -0.74711652
7 H 1.0000 0.23348549 -0.01305329 -1.95667433
8 H 1.0000 1.68856175 0.03139974 -1.08056679
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6721147561
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4772941475 1.6325149218 -0.3507505929
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2096.3
Time prior to 1st pass: 2096.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3590074708 -3.49D+02 7.12D-07 9.97D-09 2107.4
d= 0,ls=0.0,diis 2 -225.3590074692 1.58D-09 4.69D-07 2.67D-08 2118.4
Total DFT energy = -225.359007469198
One electron energy = -551.236405581439
Coulomb energy = 231.589336317763
Exchange-Corr. energy = -29.384052961608
Nuclear repulsion energy = 123.672114756086
Numeric. integr. density = 32.000003604141
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030691D+01
MO Center= 6.2D-02, 1.2D-02, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565288 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.053958D+00
MO Center= 3.1D-01, -3.3D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404572 3 O s 35 0.272139 2 C s
68 0.253096 3 O s
Vector 6 Occ=2.000000D+00 E=-9.293463D-01
MO Center= -9.9D-02, 4.5D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.298956 4 N s 6 0.296624 1 N s
64 -0.280353 3 O s 68 -0.196748 3 O s
97 0.150359 4 N s
Vector 7 Occ=2.000000D+00 E=-8.910455D-01
MO Center= -2.7D-01, 7.8D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358816 1 N s 93 -0.358573 4 N s
97 -0.183777 4 N s 10 0.181521 1 N s
Vector 8 Occ=2.000000D+00 E=-6.231269D-01
MO Center= -2.0D-01, 6.9D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320731 2 C s 7 0.189912 1 N px
96 0.153877 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.606366D-01
MO Center= -2.6D-01, 7.9D-02, -5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.216338 4 N pz 36 0.177287 2 C px
7 -0.163156 1 N px 138 -0.158959 7 H s
Vector 10 Occ=2.000000D+00 E=-5.476492D-01
MO Center= -3.1D-01, 7.8D-02, -4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.214200 1 N pz 94 0.170251 4 N px
5 0.152413 1 N pz 128 -0.152746 6 H s
Vector 11 Occ=2.000000D+00 E=-4.811170D-01
MO Center= -2.3D-01, 6.9D-02, -3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.233025 4 N px 9 -0.187490 1 N pz
118 -0.177299 5 H s 148 0.174970 8 H s
90 0.162264 4 N px
Vector 12 Occ=2.000000D+00 E=-4.339384D-01
MO Center= 6.4D-02, 1.3D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246689 2 C py 66 0.192449 3 O py
33 0.166040 2 C py 95 0.161220 4 N py
70 0.158714 3 O py 8 0.155333 1 N py
Vector 13 Occ=2.000000D+00 E=-4.241748D-01
MO Center= 5.6D-01, -8.1D-02, 9.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310178 3 O s 67 0.285398 3 O pz
64 0.228595 3 O s 63 0.204356 3 O pz
38 -0.191297 2 C pz 71 0.184773 3 O pz
65 0.165143 3 O px
Vector 14 Occ=2.000000D+00 E=-2.904955D-01
MO Center= -3.5D-01, 6.6D-02, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.293653 1 N py 95 -0.288524 4 N py
12 0.266577 1 N py 99 -0.265003 4 N py
4 0.198985 1 N py 91 -0.194981 4 N py
Vector 15 Occ=2.000000D+00 E=-2.860896D-01
MO Center= 3.2D-01, -2.0D-02, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301833 3 O py 70 0.263751 3 O py
62 0.206349 3 O py 95 -0.169225 4 N py
65 0.165219 3 O px 99 -0.160954 4 N py
8 -0.153640 1 N py 69 0.150356 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710774D-01
MO Center= 4.2D-01, -5.2D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.313378 3 O px 69 0.280415 3 O px
61 0.216715 3 O px 67 -0.192563 3 O pz
71 -0.171775 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.584342D-02
MO Center= -8.9D-01, 2.1D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.844378 7 H s 130 -0.839826 6 H s
43 0.810644 2 C s 101 0.418435 4 N s
14 0.410142 1 N s 150 -0.318735 8 H s
120 -0.316183 5 H s 10 0.295990 1 N s
97 0.296346 4 N s 139 -0.271869 7 H s
Vector 18 Occ=0.000000D+00 E= 2.527609D-03
MO Center= -5.6D-01, 1.6D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.163999 5 H s 150 -1.148717 8 H s
140 -1.110477 7 H s 130 1.102821 6 H s
44 1.055929 2 C px 46 -0.611851 2 C pz
15 0.464193 1 N px 104 -0.399204 4 N pz
129 0.254144 6 H s 139 -0.252783 7 H s
Vector 19 Occ=0.000000D+00 E= 2.111451D-02
MO Center= -1.8D-01, 1.2D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.680042 8 H s 120 1.587954 5 H s
140 -1.445591 7 H s 130 -1.412562 6 H s
43 1.037557 2 C s 14 -0.694575 1 N s
101 -0.688161 4 N s 17 -0.528242 1 N pz
104 -0.491174 4 N pz 39 0.445254 2 C s
Vector 20 Occ=0.000000D+00 E= 3.306189D-02
MO Center= -8.7D-02, 1.1D-02, 6.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.108519 5 H s 150 -0.967571 8 H s
130 -0.777820 6 H s 140 0.681395 7 H s
41 0.595073 2 C py 17 -0.416177 1 N pz
129 -0.381887 6 H s 139 0.371518 7 H s
37 0.327859 2 C py 104 0.299062 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.470221D-02
MO Center= -4.1D-01, 1.2D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.718499 6 H s 140 -2.717975 7 H s
150 2.022063 8 H s 120 -2.010201 5 H s
102 -0.825384 4 N px 17 0.777176 1 N pz
14 -0.736926 1 N s 101 0.721263 4 N s
119 -0.394685 5 H s 149 0.396037 8 H s
Vector 22 Occ=0.000000D+00 E= 6.596998D-02
MO Center= 5.7D-02, 6.3D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.924336 2 C s 101 -2.386466 4 N s
14 -2.374278 1 N s 72 -2.349821 3 O s
120 -1.142229 5 H s 150 -1.137504 8 H s
39 0.837729 2 C s 10 0.552048 1 N s
97 0.544992 4 N s 130 -0.530610 6 H s
Vector 23 Occ=0.000000D+00 E= 6.919908D-02
MO Center= 3.0D-02, -1.7D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.958205 2 C py 14 0.687282 1 N s
101 -0.684878 4 N s 44 0.634304 2 C px
104 -0.630029 4 N pz 15 0.572594 1 N px
74 -0.529413 3 O py 120 0.504098 5 H s
150 -0.489889 8 H s 16 -0.464968 1 N py
Vector 24 Occ=0.000000D+00 E= 8.833261D-02
MO Center= 3.7D-01, -4.3D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.085680 2 C s 46 -4.640184 2 C pz
101 -3.711213 4 N s 14 -3.683436 1 N s
44 -2.705962 2 C px 72 1.957203 3 O s
130 -1.815047 6 H s 140 -1.803289 7 H s
102 1.320086 4 N px 15 -1.081470 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135791D-01
MO Center= -5.5D-01, 1.0D-01, -1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.302662 2 C s 149 -1.749823 8 H s
119 -1.564504 5 H s 43 1.538704 2 C s
101 1.501786 4 N s 72 -1.324451 3 O s
120 -1.259057 5 H s 97 1.193719 4 N s
10 1.184443 1 N s 139 -1.158070 7 H s
Vector 26 Occ=0.000000D+00 E= 1.143254D-01
MO Center= -1.6D-02, -4.2D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.131576 2 C px 14 5.925226 1 N s
101 -5.402784 4 N s 46 -3.976744 2 C pz
150 -3.706267 8 H s 120 3.438920 5 H s
104 -1.084008 4 N pz 15 0.883084 1 N px
119 -0.796886 5 H s 129 -0.748051 6 H s
Vector 27 Occ=0.000000D+00 E= 1.256010D-01
MO Center= -3.4D-01, 1.5D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.886775 4 N s 14 2.535933 1 N s
43 -2.019401 2 C s 16 1.472103 1 N py
39 -1.430405 2 C s 103 -1.397506 4 N py
46 1.291194 2 C pz 120 -0.838037 5 H s
139 -0.834586 7 H s 129 -0.698950 6 H s
Vector 28 Occ=0.000000D+00 E= 1.338656D-01
MO Center= 7.3D-02, 1.2D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.541657 4 N pz 43 2.469146 2 C s
14 2.206646 1 N s 39 2.082142 2 C s
101 1.904146 4 N s 150 -1.704362 8 H s
15 -1.552055 1 N px 120 -1.508626 5 H s
44 1.457207 2 C px 97 -1.362835 4 N s
Vector 29 Occ=0.000000D+00 E= 1.353289D-01
MO Center= -8.4D-01, 8.6D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.872814 1 N pz 102 -2.344558 4 N px
46 -1.773973 2 C pz 44 1.644170 2 C px
129 1.593246 6 H s 149 1.497602 8 H s
130 1.338767 6 H s 15 1.243832 1 N px
139 -1.173534 7 H s 45 -1.166617 2 C py
Vector 30 Occ=0.000000D+00 E= 1.467503D-01
MO Center= -6.9D-01, 1.5D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.544155 4 N px 130 2.446990 6 H s
15 2.351402 1 N px 140 -2.216100 7 H s
14 -1.758553 1 N s 101 1.739048 4 N s
17 -1.595796 1 N pz 44 -1.443083 2 C px
104 -1.035800 4 N pz 119 1.020131 5 H s
Vector 31 Occ=0.000000D+00 E= 1.563075D-01
MO Center= -3.2D-01, 1.1D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.194791 5 H s 150 2.201283 8 H s
140 -2.027769 7 H s 130 -1.892981 6 H s
72 1.359308 3 O s 17 -1.286271 1 N pz
104 -1.157249 4 N pz 14 -1.042820 1 N s
149 -0.996129 8 H s 10 0.971033 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726622D-01
MO Center= -3.6D-01, 1.2D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.091766 7 H s 130 -3.072758 6 H s
120 2.840823 5 H s 150 -2.847164 8 H s
102 1.862081 4 N px 17 -1.640532 1 N pz
14 1.303347 1 N s 101 -1.107013 4 N s
10 -0.849265 1 N s 129 0.841077 6 H s
Vector 33 Occ=0.000000D+00 E= 1.939534D-01
MO Center= -2.2D-01, -2.0D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.765781 4 N s 14 5.491676 1 N s
129 -3.909513 6 H s 139 3.678555 7 H s
17 -2.903250 1 N pz 102 2.445443 4 N px
16 2.422592 1 N py 45 -2.085104 2 C py
103 1.989448 4 N py 130 -1.623252 6 H s
Vector 34 Occ=0.000000D+00 E= 2.056912D-01
MO Center= -2.3D-01, -1.4D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.940452 1 N pz 139 3.306663 7 H s
43 -3.260554 2 C s 119 -3.198481 5 H s
129 2.810779 6 H s 104 2.728595 4 N pz
102 2.012214 4 N px 39 -1.716652 2 C s
149 -1.555416 8 H s 14 1.467042 1 N s
Vector 35 Occ=0.000000D+00 E= 2.119308D-01
MO Center= 3.7D-02, 3.3D-01, -2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.607569 8 H s 102 4.205051 4 N px
119 3.525671 5 H s 17 -2.510480 1 N pz
15 1.718079 1 N px 150 -1.528211 8 H s
101 1.394438 4 N s 10 -1.369054 1 N s
120 1.318867 5 H s 43 -1.053685 2 C s
Vector 36 Occ=0.000000D+00 E= 2.404678D-01
MO Center= -1.0D-01, 5.9D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.824952 2 C s 101 -13.656755 4 N s
14 -12.956978 1 N s 39 5.690223 2 C s
46 -3.476973 2 C pz 129 2.728891 6 H s
139 2.516623 7 H s 15 -2.022301 1 N px
149 1.924356 8 H s 119 1.902110 5 H s
Vector 37 Occ=0.000000D+00 E= 2.491374D-01
MO Center= 1.0D-01, -4.7D-02, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.798670 1 N s 101 -9.573030 4 N s
44 5.209064 2 C px 15 4.373174 1 N px
104 -3.912916 4 N pz 46 -2.672147 2 C pz
10 -2.113942 1 N s 120 2.115204 5 H s
150 -2.031183 8 H s 97 1.993250 4 N s
Vector 38 Occ=0.000000D+00 E= 2.645230D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.331186 2 C s 43 4.893321 2 C s
72 -4.695447 3 O s 46 -4.036265 2 C pz
75 4.027886 3 O pz 17 2.760870 1 N pz
101 -2.713410 4 N s 102 2.453213 4 N px
73 2.321795 3 O px 44 -2.067316 2 C px
Vector 39 Occ=0.000000D+00 E= 2.839642D-01
MO Center= 5.9D-01, -6.9D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.631069 2 C py 74 -2.413856 3 O py
17 -1.576711 1 N pz 102 1.506512 4 N px
119 1.142283 5 H s 149 -1.077590 8 H s
103 -0.922405 4 N py 139 0.791861 7 H s
16 -0.785060 1 N py 130 -0.745460 6 H s
Vector 40 Occ=0.000000D+00 E= 2.894264D-01
MO Center= -1.5D-01, 5.6D-02, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.943478 2 C s 101 4.898459 4 N s
14 4.855070 1 N s 46 2.238990 2 C pz
97 1.544183 4 N s 10 1.519601 1 N s
129 -1.497504 6 H s 149 -1.330928 8 H s
139 -1.302405 7 H s 119 -1.210249 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232697D-01
MO Center= 5.7D-01, -7.2D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.585935 1 N s 101 -10.004503 4 N s
44 8.322444 2 C px 46 -4.172334 2 C pz
73 -2.682917 3 O px 150 -2.652457 8 H s
120 2.467747 5 H s 40 2.360896 2 C px
119 -2.287472 5 H s 149 1.818542 8 H s
Vector 42 Occ=0.000000D+00 E= 3.262591D-01
MO Center= 2.4D-01, -4.8D-02, 6.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.653355 3 O s 101 -6.654747 4 N s
43 5.088329 2 C s 14 -4.764711 1 N s
46 -4.180830 2 C pz 104 -2.278015 4 N pz
149 2.275092 8 H s 39 -1.957354 2 C s
68 -1.913892 3 O s 130 -1.727959 6 H s
Vector 43 Occ=0.000000D+00 E= 3.918870D-01
MO Center= -4.8D-02, 2.6D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.304965 4 N s 14 2.183665 1 N s
44 1.864603 2 C px 139 1.677144 7 H s
129 -1.508052 6 H s 40 -1.221958 2 C px
46 -1.202720 2 C pz 100 1.000328 4 N pz
140 -0.877452 7 H s 130 0.855924 6 H s
Vector 44 Occ=0.000000D+00 E= 4.189341D-01
MO Center= 7.4D-02, 2.7D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.217537 3 O s 42 -3.258056 2 C pz
149 -2.683577 8 H s 119 -2.526947 5 H s
46 -2.377586 2 C pz 101 -2.135166 4 N s
14 -2.112203 1 N s 139 2.104298 7 H s
129 2.025934 6 H s 102 1.985908 4 N px
Vector 45 Occ=0.000000D+00 E= 4.933088D-01
MO Center= -1.3D+00, 2.0D-01, 4.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.077028 2 C s 43 3.716261 2 C s
129 -3.020463 6 H s 15 -2.773380 1 N px
35 -2.440024 2 C s 14 -2.268328 1 N s
44 -2.034090 2 C px 72 -1.880564 3 O s
119 -1.824886 5 H s 139 1.479220 7 H s
Vector 46 Occ=0.000000D+00 E= 4.949689D-01
MO Center= 6.7D-01, -1.9D-02, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.730275 2 C s 43 3.880746 2 C s
139 -2.982156 7 H s 35 -2.621051 2 C s
104 -2.584751 4 N pz 72 -2.033581 3 O s
101 -1.995205 4 N s 149 -1.881972 8 H s
14 -1.542657 1 N s 56 -1.467898 2 C dyy
Vector 47 Occ=0.000000D+00 E= 5.416345D-01
MO Center= -4.0D-01, 3.4D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.086768 2 C s 14 -9.854361 1 N s
101 -9.373072 4 N s 43 8.529267 2 C s
35 -4.807244 2 C s 10 -4.484582 1 N s
97 -4.481265 4 N s 119 2.985250 5 H s
149 2.943681 8 H s 42 -2.698236 2 C pz
center of mass
--------------
x = 0.03514615 y = 0.04019713 z = 0.07708221
moments of inertia (a.u.)
------------------
164.464931105215 -4.775442460364 6.261059724542
-4.775442460364 331.275939969304 19.192625463954
6.261059724542 19.192625463954 173.577605315422
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770666 -0.146686 -0.146686 -0.477294
1 0 1 0 0.174943 -0.728786 -0.728786 1.632515
1 0 0 1 -1.374708 -0.511979 -0.511979 -0.350751
2 2 0 0 -14.610901 -58.061259 -58.061259 101.511616
2 1 1 0 -1.498437 -1.316334 -1.316334 1.134232
2 1 0 1 -2.560015 2.540352 2.540352 -7.640719
2 0 2 0 -19.602279 -10.786478 -10.786478 1.970676
2 0 1 1 0.694309 5.262981 5.262981 -9.831653
2 0 0 2 -17.134317 -54.620542 -54.620542 92.106768
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490648 -0.104675 0.088082 0.000177 -0.000334 0.002060
2 C 0.117689 0.022881 0.217908 -0.000592 0.000064 0.000356
3 O 1.260838 -0.184333 2.201829 -0.000365 -0.000470 0.000846
4 N 1.323307 0.406017 -2.071573 0.000824 -0.000833 -0.001308
5 H -3.349624 0.168033 1.763011 -0.000003 0.000820 0.000292
6 H -3.381261 0.657796 -1.411845 -0.000602 -0.000666 -0.001386
7 H 0.441224 -0.024667 -3.697578 0.000800 0.001180 -0.000187
8 H 3.190919 0.059337 -2.041975 -0.000239 0.000239 -0.000671
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.02 |
----------------------------------------
| WALL | 0.04 | 33.58 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -225.35900747 -4.1D-05 0.00206 0.00079 0.00342 0.00993 2160.8
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2158.1
Time prior to 1st pass: 2158.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3590177616 -3.49D+02 8.19D-05 1.55D-04 2169.0
d= 0,ls=0.0,diis 2 -225.3590374011 -1.96D-05 2.08D-05 8.54D-06 2180.0
d= 0,ls=0.0,diis 3 -225.3590364721 9.29D-07 1.31D-05 1.90D-05 2191.3
d= 0,ls=0.0,diis 4 -225.3590382762 -1.80D-06 3.06D-06 5.64D-07 2202.6
d= 0,ls=0.0,diis 5 -225.3590383163 -4.02D-08 1.15D-06 1.25D-07 2213.7
Total DFT energy = -225.359038316335
One electron energy = -551.233175087605
Coulomb energy = 231.587231034529
Exchange-Corr. energy = -29.383026854236
Nuclear repulsion energy = 123.669932590977
Numeric. integr. density = 32.000003283018
Total iterative time = 55.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030686D+01
MO Center= 6.3D-02, 1.2D-02, 1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565287 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054205D+00
MO Center= 3.2D-01, -3.2D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404899 3 O s 35 0.272144 2 C s
68 0.253206 3 O s
Vector 6 Occ=2.000000D+00 E=-9.293467D-01
MO Center= -1.1D-01, 4.6D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298124 1 N s 93 0.297708 4 N s
64 -0.279940 3 O s 68 -0.196512 3 O s
Vector 7 Occ=2.000000D+00 E=-8.908757D-01
MO Center= -2.6D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357804 1 N s 93 -0.359559 4 N s
97 -0.183709 4 N s 10 0.181312 1 N s
Vector 8 Occ=2.000000D+00 E=-6.228038D-01
MO Center= -2.0D-01, 7.0D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320633 2 C s 7 0.190630 1 N px
96 0.152674 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.602473D-01
MO Center= -2.9D-01, 7.9D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.212882 4 N pz 36 0.176874 2 C px
7 -0.163398 1 N px 138 -0.154426 7 H s
128 0.152342 6 H s
Vector 10 Occ=2.000000D+00 E=-5.473778D-01
MO Center= -2.8D-01, 7.9D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.211110 1 N pz 94 0.169896 4 N px
5 0.150264 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.808084D-01
MO Center= -2.2D-01, 7.0D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.234393 4 N px 9 -0.186313 1 N pz
118 -0.176383 5 H s 148 0.175764 8 H s
90 0.163130 4 N px
Vector 12 Occ=2.000000D+00 E=-4.340704D-01
MO Center= 6.7D-02, 1.5D-02, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246508 2 C py 66 0.192291 3 O py
33 0.165937 2 C py 95 0.161085 4 N py
70 0.158618 3 O py 8 0.154777 1 N py
Vector 13 Occ=2.000000D+00 E=-4.243226D-01
MO Center= 5.6D-01, -8.1D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310047 3 O s 67 0.284828 3 O pz
64 0.228343 3 O s 63 0.203971 3 O pz
38 -0.191584 2 C pz 71 0.184256 3 O pz
65 0.165599 3 O px
Vector 14 Occ=2.000000D+00 E=-2.905991D-01
MO Center= -3.2D-01, 7.8D-02, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.292998 4 N py 8 0.288821 1 N py
99 -0.269063 4 N py 12 0.262308 1 N py
91 -0.198135 4 N py 4 0.195665 1 N py
Vector 15 Occ=2.000000D+00 E=-2.864165D-01
MO Center= 2.9D-01, -2.7D-02, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301922 3 O py 70 0.263809 3 O py
62 0.206410 3 O py 65 0.165107 3 O px
8 -0.162065 1 N py 95 -0.159988 4 N py
99 -0.152327 4 N py 69 0.150147 3 O px
Vector 16 Occ=2.000000D+00 E=-2.711139D-01
MO Center= 4.2D-01, -5.0D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.313066 3 O px 69 0.280091 3 O px
61 0.216486 3 O px 67 -0.192486 3 O pz
71 -0.171782 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.585502D-02
MO Center= -8.8D-01, 2.0D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.847126 7 H s 130 -0.835088 6 H s
43 0.810665 2 C s 101 0.418636 4 N s
14 0.408042 1 N s 150 -0.320712 8 H s
120 -0.315146 5 H s 97 0.297229 4 N s
10 0.294800 1 N s 139 -0.273573 7 H s
Vector 18 Occ=0.000000D+00 E= 2.452398D-03
MO Center= -5.7D-01, 1.6D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.161873 5 H s 150 -1.142596 8 H s
130 1.106396 6 H s 140 -1.107584 7 H s
44 1.053446 2 C px 46 -0.610037 2 C pz
15 0.464610 1 N px 104 -0.399358 4 N pz
129 0.255838 6 H s 139 -0.253760 7 H s
Vector 19 Occ=0.000000D+00 E= 2.112179D-02
MO Center= -1.6D-01, 1.1D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.685645 8 H s 120 1.579112 5 H s
140 -1.446877 7 H s 130 -1.409565 6 H s
43 1.042747 2 C s 14 -0.702235 1 N s
101 -0.685990 4 N s 17 -0.525641 1 N pz
104 -0.486456 4 N pz 39 0.447418 2 C s
Vector 20 Occ=0.000000D+00 E= 3.289392D-02
MO Center= -1.0D-01, 1.6D-02, 7.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.147274 5 H s 150 -0.979637 8 H s
130 -0.800169 6 H s 140 0.690441 7 H s
41 0.590381 2 C py 17 -0.429382 1 N pz
129 -0.387305 6 H s 139 0.373819 7 H s
37 0.325915 2 C py 104 0.299375 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.471901D-02
MO Center= -4.1D-01, 1.2D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.711252 6 H s 140 -2.693521 7 H s
150 2.006562 8 H s 120 -1.992857 5 H s
102 -0.815161 4 N px 17 0.770206 1 N pz
101 0.723023 4 N s 14 -0.717166 1 N s
119 -0.393504 5 H s 149 0.392684 8 H s
Vector 22 Occ=0.000000D+00 E= 6.592827D-02
MO Center= 6.8D-02, -5.2D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.922305 2 C s 14 -2.396548 1 N s
101 -2.361872 4 N s 72 -2.350096 3 O s
120 -1.167313 5 H s 150 -1.113213 8 H s
39 0.842115 2 C s 97 0.547169 4 N s
10 0.543427 1 N s 140 -0.535322 7 H s
Vector 23 Occ=0.000000D+00 E= 6.915707D-02
MO Center= 2.4D-02, 9.2D-02, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.961563 2 C py 101 -0.784533 4 N s
104 -0.650945 4 N pz 44 0.629054 2 C px
14 0.580131 1 N s 15 0.561414 1 N px
150 -0.539480 8 H s 74 -0.530094 3 O py
16 -0.468683 1 N py 120 0.466834 5 H s
Vector 24 Occ=0.000000D+00 E= 8.832324D-02
MO Center= 3.7D-01, -4.4D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.091421 2 C s 46 -4.648188 2 C pz
101 -3.723231 4 N s 14 -3.676933 1 N s
44 -2.692716 2 C px 72 1.956286 3 O s
130 -1.815225 6 H s 140 -1.807038 7 H s
102 1.311515 4 N px 15 -1.081921 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134533D-01
MO Center= -4.4D-01, 7.2D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.258772 2 C s 101 1.994875 4 N s
149 -1.750403 8 H s 44 -1.662681 2 C px
120 -1.580142 5 H s 43 1.536350 2 C s
119 -1.491669 5 H s 72 -1.298831 3 O s
46 1.190437 2 C pz 139 -1.188039 7 H s
Vector 26 Occ=0.000000D+00 E= 1.142639D-01
MO Center= -1.2D-01, -1.1D-02, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.995153 2 C px 14 5.893702 1 N s
101 -5.212935 4 N s 46 -3.853026 2 C pz
150 -3.704659 8 H s 120 3.295925 5 H s
104 -1.066807 4 N pz 119 -0.938971 5 H s
129 -0.848957 6 H s 15 0.799379 1 N px
Vector 27 Occ=0.000000D+00 E= 1.254818D-01
MO Center= -3.3D-01, 1.6D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.961051 4 N s 14 2.509049 1 N s
43 -2.033298 2 C s 16 1.462891 1 N py
39 -1.453786 2 C s 103 -1.413029 4 N py
46 1.309728 2 C pz 120 -0.850493 5 H s
139 -0.843769 7 H s 129 -0.693483 6 H s
Vector 28 Occ=0.000000D+00 E= 1.339522D-01
MO Center= 1.3D-01, 1.1D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.584565 4 N pz 43 2.434363 2 C s
14 2.156447 1 N s 39 2.047665 2 C s
101 1.818604 4 N s 150 -1.682245 8 H s
44 1.541112 2 C px 15 -1.483505 1 N px
120 -1.458761 5 H s 97 -1.381835 4 N s
Vector 29 Occ=0.000000D+00 E= 1.351151D-01
MO Center= -9.0D-01, 9.2D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.822350 1 N pz 102 -2.314269 4 N px
46 -1.843957 2 C pz 44 1.620978 2 C px
129 1.582773 6 H s 149 1.500381 8 H s
130 1.353827 6 H s 15 1.345597 1 N px
101 -1.311676 4 N s 10 1.175648 1 N s
Vector 30 Occ=0.000000D+00 E= 1.467873D-01
MO Center= -7.0D-01, 1.5D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.556543 4 N px 130 2.435066 6 H s
15 2.335692 1 N px 140 -2.211753 7 H s
101 1.766218 4 N s 14 -1.754627 1 N s
17 -1.620302 1 N pz 44 -1.470357 2 C px
104 -1.019271 4 N pz 10 1.012541 1 N s
Vector 31 Occ=0.000000D+00 E= 1.562626D-01
MO Center= -2.7D-01, 1.0D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.236459 8 H s 120 2.158936 5 H s
140 -2.046043 7 H s 130 -1.866378 6 H s
72 1.350422 3 O s 17 -1.249808 1 N pz
104 -1.139312 4 N pz 14 -1.022193 1 N s
149 -1.005729 8 H s 10 0.975550 1 N s
Vector 32 Occ=0.000000D+00 E= 1.725791D-01
MO Center= -4.0D-01, 1.2D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.093462 6 H s 140 3.025265 7 H s
120 2.873631 5 H s 150 -2.809677 8 H s
102 1.792614 4 N px 17 -1.670394 1 N pz
14 1.236186 1 N s 101 -1.121948 4 N s
97 0.834255 4 N s 129 0.833805 6 H s
Vector 33 Occ=0.000000D+00 E= 1.937240D-01
MO Center= -2.0D-01, 1.4D-03, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.744951 4 N s 14 5.508501 1 N s
129 -3.826203 6 H s 139 3.719048 7 H s
17 -2.843320 1 N pz 102 2.535391 4 N px
16 2.443971 1 N py 45 -2.116959 2 C py
103 2.027595 4 N py 130 -1.593547 6 H s
Vector 34 Occ=0.000000D+00 E= 2.054330D-01
MO Center= -2.1D-01, -9.5D-02, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.878565 1 N pz 43 -3.380781 2 C s
139 3.243613 7 H s 119 -3.027582 5 H s
129 2.935167 6 H s 104 2.751417 4 N pz
102 2.167593 4 N px 149 -1.781458 8 H s
39 -1.729790 2 C s 14 1.350510 1 N s
Vector 35 Occ=0.000000D+00 E= 2.117190D-01
MO Center= -2.0D-02, 2.7D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.481284 8 H s 102 -4.034279 4 N px
119 -3.702319 5 H s 17 2.642438 1 N pz
15 -1.658776 1 N px 150 1.531454 8 H s
101 -1.396079 4 N s 120 -1.354014 5 H s
10 1.332749 1 N s 44 -1.097993 2 C px
Vector 36 Occ=0.000000D+00 E= 2.405593D-01
MO Center= -1.1D-01, 6.3D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.834011 2 C s 101 -13.568239 4 N s
14 -13.029588 1 N s 39 5.692011 2 C s
46 -3.436951 2 C pz 129 2.730072 6 H s
139 2.519971 7 H s 15 -2.070568 1 N px
149 1.952226 8 H s 119 1.869437 5 H s
Vector 37 Occ=0.000000D+00 E= 2.490145D-01
MO Center= 1.1D-01, -3.8D-02, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.698651 1 N s 101 -9.675504 4 N s
44 5.191154 2 C px 15 4.355718 1 N px
104 -3.918131 4 N pz 46 -2.688155 2 C pz
10 -2.110506 1 N s 120 2.112402 5 H s
150 -2.042883 8 H s 97 2.000311 4 N s
Vector 38 Occ=0.000000D+00 E= 2.641496D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.350286 2 C s 43 4.831017 2 C s
72 -4.732761 3 O s 75 4.022317 3 O pz
46 -3.996707 2 C pz 17 2.792066 1 N pz
101 -2.656135 4 N s 102 2.374817 4 N px
73 2.337104 3 O px 44 -2.033237 2 C px
Vector 39 Occ=0.000000D+00 E= 2.839081D-01
MO Center= 5.9D-01, -5.8D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.636003 2 C py 74 -2.415485 3 O py
17 -1.558711 1 N pz 102 1.489141 4 N px
119 1.147094 5 H s 149 -1.046533 8 H s
103 -0.915412 4 N py 139 0.795626 7 H s
16 -0.786992 1 N py 101 -0.770243 4 N s
Vector 40 Occ=0.000000D+00 E= 2.895693D-01
MO Center= -1.6D-01, 5.5D-02, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.944697 2 C s 14 4.893647 1 N s
101 4.891820 4 N s 46 2.213654 2 C pz
97 1.541529 4 N s 10 1.528390 1 N s
129 -1.507041 6 H s 149 -1.345260 8 H s
139 -1.296028 7 H s 119 -1.211300 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232466D-01
MO Center= 5.3D-01, -7.7D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.349246 1 N s 101 -10.324095 4 N s
44 8.257249 2 C px 46 -4.359241 2 C pz
73 -2.715166 3 O px 150 -2.619517 8 H s
120 2.506527 5 H s 40 2.348504 2 C px
119 -2.228278 5 H s 149 1.928309 8 H s
Vector 42 Occ=0.000000D+00 E= 3.258505D-01
MO Center= 2.9D-01, -4.7D-02, 6.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.637077 3 O s 101 -6.308438 4 N s
14 -5.268980 1 N s 43 5.176054 2 C s
46 -4.052780 2 C pz 104 -2.191136 4 N pz
149 2.152661 8 H s 68 -1.917920 3 O s
39 -1.906576 2 C s 44 -1.752098 2 C px
Vector 43 Occ=0.000000D+00 E= 3.917476D-01
MO Center= -4.6D-02, 2.5D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.287282 4 N s 14 2.173308 1 N s
44 1.870422 2 C px 139 1.634852 7 H s
129 -1.504718 6 H s 40 -1.220435 2 C px
46 -1.199769 2 C pz 100 0.998611 4 N pz
140 -0.890619 7 H s 130 0.853751 6 H s
Vector 44 Occ=0.000000D+00 E= 4.190082D-01
MO Center= 7.0D-02, 2.6D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.227867 3 O s 42 -3.252627 2 C pz
149 -2.642670 8 H s 119 -2.549290 5 H s
46 -2.365390 2 C pz 14 -2.123570 1 N s
101 -2.114942 4 N s 139 2.064053 7 H s
129 2.036983 6 H s 102 1.925675 4 N px
Vector 45 Occ=0.000000D+00 E= 4.932450D-01
MO Center= -1.3D+00, 2.0D-01, -5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.622219 2 C s 129 -3.169562 6 H s
43 3.128557 2 C s 15 -2.754558 1 N px
44 -2.187277 2 C px 35 -2.044863 2 C s
14 -2.002951 1 N s 139 1.852637 7 H s
119 -1.835055 5 H s 40 -1.609059 2 C px
Vector 46 Occ=0.000000D+00 E= 4.942407D-01
MO Center= 6.1D-01, -1.5D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.895703 2 C s 43 4.382241 2 C s
35 -2.941226 2 C s 139 -2.758669 7 H s
104 -2.469777 4 N pz 72 -2.247792 3 O s
101 -2.236753 4 N s 14 -1.861516 1 N s
149 -1.761281 8 H s 56 -1.644366 2 C dyy
Vector 47 Occ=0.000000D+00 E= 5.415445D-01
MO Center= -4.0D-01, 3.5D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.080902 2 C s 14 -9.846321 1 N s
101 -9.370910 4 N s 43 8.515740 2 C s
35 -4.808049 2 C s 10 -4.495632 1 N s
97 -4.472426 4 N s 119 2.976205 5 H s
149 2.974330 8 H s 42 -2.680433 2 C pz
center of mass
--------------
x = 0.03520890 y = 0.04261152 z = 0.07660580
moments of inertia (a.u.)
------------------
164.404907083064 -4.856878882420 6.171976550845
-4.856878882420 331.154870299713 19.350010523088
6.171976550845 19.350010523088 173.654364228632
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770347 -0.147403 -0.147403 -0.475541
1 0 1 0 0.166344 -0.766598 -0.766598 1.699541
1 0 0 1 -1.370272 -0.503130 -0.503130 -0.364011
2 2 0 0 -14.616472 -58.063220 -58.063220 101.509968
2 1 1 0 -1.504285 -1.339752 -1.339752 1.175219
2 1 0 1 -2.557530 2.516685 2.516685 -7.590899
2 0 2 0 -19.602644 -10.808712 -10.808712 2.014781
2 0 1 1 0.707896 5.302946 5.302946 -9.897996
2 0 0 2 -17.144374 -54.588887 -54.588887 92.033400
Line search:
step= 1.00 grad=-4.2D-05 hess= 1.1D-05 energy= -225.359038 mode=downhill
new step= 1.90 predicted energy= -225.359047
--------
Step 16
--------
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 -1.31822059 -0.05334740 0.04528743
2 C 6.0000 0.06275759 0.01211872 0.11491258
3 O 8.0000 0.66783243 -0.09621848 1.16408683
4 N 7.0000 0.69965467 0.22248626 -1.09554599
5 H 1.0000 -1.77239491 0.08132641 0.93197859
6 H 1.0000 -1.78775700 0.35523843 -0.74588783
7 H 1.0000 0.23126671 -0.02270899 -1.95692822
8 H 1.0000 1.68883135 0.03048780 -1.07846464
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6674124654
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4739627379 1.7598643036 -0.3759456495
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2214.3
Time prior to 1st pass: 2214.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3590302546 -3.49D+02 7.31D-05 1.25D-04 2225.3
d= 0,ls=0.0,diis 2 -225.3590461310 -1.59D-05 1.84D-05 6.98D-06 2236.3
d= 0,ls=0.0,diis 3 -225.3590454024 7.29D-07 1.15D-05 1.51D-05 2247.4
d= 0,ls=0.0,diis 4 -225.3590468492 -1.45D-06 2.73D-06 4.30D-07 2258.4
d= 0,ls=0.0,diis 5 -225.3590468790 -2.98D-08 1.05D-06 1.05D-07 2269.5
Total DFT energy = -225.359046878952
One electron energy = -551.229024038776
Coulomb energy = 231.584641656570
Exchange-Corr. energy = -29.382076962144
Nuclear repulsion energy = 123.667412465398
Numeric. integr. density = 32.000002947865
Total iterative time = 55.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030681D+01
MO Center= 6.3D-02, 1.2D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565286 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054423D+00
MO Center= 3.2D-01, -3.2D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405190 3 O s 35 0.272150 2 C s
68 0.253306 3 O s
Vector 6 Occ=2.000000D+00 E=-9.293428D-01
MO Center= -1.1D-01, 4.7D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.299490 1 N s 93 0.296564 4 N s
64 -0.279567 3 O s 68 -0.196298 3 O s
Vector 7 Occ=2.000000D+00 E=-8.907167D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.360464 4 N s 6 0.356873 1 N s
97 -0.183638 4 N s 10 0.181108 1 N s
Vector 8 Occ=2.000000D+00 E=-6.225061D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320537 2 C s 7 0.191287 1 N px
96 0.151572 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.599078D-01
MO Center= -3.3D-01, 8.0D-02, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209416 4 N pz 36 0.176284 2 C px
7 -0.163459 1 N px 128 0.156428 6 H s
138 -0.150082 7 H s
Vector 10 Occ=2.000000D+00 E=-5.471054D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.208009 1 N pz 94 0.169406 4 N px
138 -0.150308 7 H s
Vector 11 Occ=2.000000D+00 E=-4.805170D-01
MO Center= -2.0D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.235626 4 N px 9 -0.185237 1 N pz
148 0.176472 8 H s 118 -0.175545 5 H s
90 0.163909 4 N px
Vector 12 Occ=2.000000D+00 E=-4.341869D-01
MO Center= 6.9D-02, 1.7D-02, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246326 2 C py 66 0.192132 3 O py
33 0.165831 2 C py 95 0.160954 4 N py
70 0.158517 3 O py 8 0.154258 1 N py
Vector 13 Occ=2.000000D+00 E=-4.244488D-01
MO Center= 5.6D-01, -8.1D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.309889 3 O s 67 0.284288 3 O pz
64 0.228093 3 O s 63 0.203604 3 O pz
38 -0.191840 2 C pz 71 0.183779 3 O pz
65 0.166014 3 O px
Vector 14 Occ=2.000000D+00 E=-2.907018D-01
MO Center= -2.8D-01, 8.9D-02, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.297202 4 N py 8 0.283775 1 N py
99 -0.272892 4 N py 12 0.257845 1 N py
91 -0.201098 4 N py 4 0.192202 1 N py
Vector 15 Occ=2.000000D+00 E=-2.867016D-01
MO Center= 2.5D-01, -3.4D-02, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301775 3 O py 70 0.263661 3 O py
62 0.206308 3 O py 8 -0.170323 1 N py
65 0.164773 3 O px 12 -0.154614 1 N py
95 -0.150764 4 N py
Vector 16 Occ=2.000000D+00 E=-2.711436D-01
MO Center= 4.2D-01, -4.9D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.312817 3 O px 69 0.279832 3 O px
61 0.216302 3 O px 67 -0.192427 3 O pz
71 -0.171799 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.586929D-02
MO Center= -8.7D-01, 1.9D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.849639 7 H s 130 -0.830654 6 H s
43 0.810599 2 C s 101 0.418876 4 N s
14 0.406085 1 N s 150 -0.322483 8 H s
120 -0.314187 5 H s 97 0.298027 4 N s
10 0.293679 1 N s 139 -0.275195 7 H s
Vector 18 Occ=0.000000D+00 E= 2.381182D-03
MO Center= -5.8D-01, 1.5D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.159960 5 H s 150 -1.136880 8 H s
130 1.109564 6 H s 140 -1.104865 7 H s
44 1.051201 2 C px 46 -0.608393 2 C pz
15 0.464975 1 N px 104 -0.399495 4 N pz
129 0.257371 6 H s 139 -0.254675 7 H s
Vector 19 Occ=0.000000D+00 E= 2.112660D-02
MO Center= -1.5D-01, 1.1D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.691017 8 H s 120 1.570642 5 H s
140 -1.447951 7 H s 130 -1.406718 6 H s
43 1.047198 2 C s 14 -0.709116 1 N s
101 -0.683676 4 N s 17 -0.523132 1 N pz
104 -0.482230 4 N pz 39 0.449255 2 C s
Vector 20 Occ=0.000000D+00 E= 3.273806D-02
MO Center= -1.1D-01, 2.0D-02, 7.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.181419 5 H s 150 -0.989225 8 H s
130 -0.819102 6 H s 140 0.696386 7 H s
41 0.586180 2 C py 17 -0.440895 1 N pz
129 -0.391966 6 H s 139 0.375385 7 H s
37 0.324174 2 C py 104 0.298978 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.473183D-02
MO Center= -4.1D-01, 1.2D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.704848 6 H s 140 -2.671596 7 H s
150 1.993110 8 H s 120 -1.976935 5 H s
102 -0.806348 4 N px 17 0.763958 1 N pz
101 0.725004 4 N s 14 -0.698734 1 N s
119 -0.392311 5 H s 149 0.389898 8 H s
Vector 22 Occ=0.000000D+00 E= 6.588451D-02
MO Center= 7.7D-02, -1.5D-01, 9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.907077 2 C s 14 -2.410456 1 N s
72 -2.346682 3 O s 101 -2.335827 4 N s
120 -1.188563 5 H s 150 -1.089780 8 H s
39 0.843863 2 C s 140 -0.553031 7 H s
97 0.548436 4 N s 10 0.535056 1 N s
Vector 23 Occ=0.000000D+00 E= 6.912689D-02
MO Center= 2.0D-02, 1.9D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.961792 2 C py 101 -0.871803 4 N s
104 -0.668337 4 N pz 44 0.623664 2 C px
150 -0.582159 8 H s 43 0.560849 2 C s
15 0.550966 1 N px 74 -0.529895 3 O py
14 0.485406 1 N s 16 -0.471156 1 N py
Vector 24 Occ=0.000000D+00 E= 8.831742D-02
MO Center= 3.7D-01, -4.4D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.096382 2 C s 46 -4.655321 2 C pz
101 -3.733872 4 N s 14 -3.670347 1 N s
44 -2.680357 2 C px 72 1.955278 3 O s
130 -1.815409 6 H s 140 -1.810580 7 H s
102 1.303794 4 N px 15 -1.082142 1 N px
Vector 25 Occ=0.000000D+00 E= 1.133284D-01
MO Center= -3.6D-01, 4.7D-02, -1.2D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.351599 4 N s 39 2.211281 2 C s
44 -2.156162 2 C px 120 -1.813670 5 H s
149 -1.736570 8 H s 43 1.533346 2 C s
46 1.451140 2 C pz 119 -1.428710 5 H s
72 -1.271100 3 O s 14 -1.232655 1 N s
Vector 26 Occ=0.000000D+00 E= 1.142137D-01
MO Center= -2.0D-01, 1.3D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.848276 2 C px 14 5.836942 1 N s
101 -5.034429 4 N s 46 -3.732756 2 C pz
150 -3.679945 8 H s 120 3.165706 5 H s
104 -1.043902 4 N pz 119 -1.042307 5 H s
129 -0.921305 6 H s 15 0.729505 1 N px
Vector 27 Occ=0.000000D+00 E= 1.253731D-01
MO Center= -3.3D-01, 1.6D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.027509 4 N s 14 2.483038 1 N s
43 -2.045368 2 C s 39 -1.474452 2 C s
16 1.454378 1 N py 103 -1.427144 4 N py
46 1.326425 2 C pz 120 -0.861669 5 H s
139 -0.851716 7 H s 129 -0.688435 6 H s
Vector 28 Occ=0.000000D+00 E= 1.340220D-01
MO Center= 2.1D-01, 1.1D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.638510 4 N pz 43 -2.363679 2 C s
14 -2.090654 1 N s 39 -1.980745 2 C s
101 -1.691727 4 N s 44 -1.662041 2 C px
150 1.645444 8 H s 97 1.400592 4 N s
15 1.375817 1 N px 120 1.377178 5 H s
Vector 29 Occ=0.000000D+00 E= 1.349321D-01
MO Center= -9.8D-01, 9.7D-02, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.741732 1 N pz 102 -2.272807 4 N px
46 -1.915986 2 C pz 129 1.561325 6 H s
44 1.551395 2 C px 101 -1.493051 4 N s
149 1.496274 8 H s 15 1.472064 1 N px
130 1.358626 6 H s 43 -1.331897 2 C s
Vector 30 Occ=0.000000D+00 E= 1.468204D-01
MO Center= -7.1D-01, 1.5D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.565987 4 N px 130 2.424481 6 H s
15 2.321594 1 N px 140 -2.209696 7 H s
101 1.791104 4 N s 14 -1.751257 1 N s
17 -1.640947 1 N pz 44 -1.495400 2 C px
10 1.020590 1 N s 104 -1.004697 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.562122D-01
MO Center= -2.2D-01, 9.4D-02, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.268651 8 H s 120 2.124639 5 H s
140 -2.061363 7 H s 130 -1.841822 6 H s
72 1.341968 3 O s 17 -1.213882 1 N pz
104 -1.121716 4 N pz 149 -1.014048 8 H s
14 -1.002587 1 N s 10 0.979029 1 N s
Vector 32 Occ=0.000000D+00 E= 1.724930D-01
MO Center= -4.4D-01, 1.1D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.112830 6 H s 140 2.963316 7 H s
120 2.903694 5 H s 150 -2.774329 8 H s
102 1.729857 4 N px 17 -1.699152 1 N pz
14 1.173350 1 N s 101 -1.135602 4 N s
97 0.846188 4 N s 139 -0.850245 7 H s
Vector 33 Occ=0.000000D+00 E= 1.935097D-01
MO Center= -1.7D-01, 2.1D-02, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.722510 4 N s 14 5.519751 1 N s
129 -3.746625 6 H s 139 3.751074 7 H s
17 -2.787197 1 N pz 102 2.614317 4 N px
16 2.461449 1 N py 45 -2.144198 2 C py
103 2.060831 4 N py 130 -1.567322 6 H s
Vector 34 Occ=0.000000D+00 E= 2.051845D-01
MO Center= -2.0D-01, -6.1D-02, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.828405 1 N pz 43 -3.462741 2 C s
139 3.166961 7 H s 129 3.047485 6 H s
119 -2.879087 5 H s 104 2.757789 4 N pz
102 2.279986 4 N px 149 -1.958993 8 H s
39 -1.729635 2 C s 14 1.224203 1 N s
Vector 35 Occ=0.000000D+00 E= 2.115754D-01
MO Center= -6.6D-02, 2.1D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.364662 8 H s 102 -3.883878 4 N px
119 -3.843188 5 H s 17 2.749831 1 N pz
15 -1.603063 1 N px 150 1.530196 8 H s
101 -1.382969 4 N s 120 -1.379766 5 H s
10 1.298144 1 N s 14 1.240781 1 N s
Vector 36 Occ=0.000000D+00 E= 2.406658D-01
MO Center= -1.1D-01, 6.7D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.837539 2 C s 101 -13.484537 4 N s
14 -13.092290 1 N s 39 5.689363 2 C s
46 -3.398298 2 C pz 129 2.729505 6 H s
139 2.522155 7 H s 15 -2.114255 1 N px
149 1.977228 8 H s 119 1.839901 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489006D-01
MO Center= 1.1D-01, -2.9D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.606693 1 N s 101 -9.769290 4 N s
44 5.174226 2 C px 15 4.339223 1 N px
104 -3.922650 4 N pz 46 -2.703491 2 C pz
10 -2.106167 1 N s 120 2.109047 5 H s
150 -2.053203 8 H s 97 2.006259 4 N s
Vector 38 Occ=0.000000D+00 E= 2.638287D-01
MO Center= 7.1D-01, -1.2D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.366546 2 C s 43 4.779876 2 C s
72 -4.764375 3 O s 75 4.016689 3 O pz
46 -3.961807 2 C pz 17 2.818066 1 N pz
101 -2.607525 4 N s 73 2.350138 3 O px
102 2.306578 4 N px 44 -2.004772 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838576D-01
MO Center= 5.8D-01, -4.9D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.640053 2 C py 74 -2.416565 3 O py
17 -1.542861 1 N pz 102 1.473872 4 N px
119 1.151135 5 H s 149 -1.019220 8 H s
103 -0.908953 4 N py 101 -0.855134 4 N s
139 0.798498 7 H s 16 -0.788385 1 N py
Vector 40 Occ=0.000000D+00 E= 2.896999D-01
MO Center= -1.6D-01, 5.5D-02, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.928121 1 N s 39 -4.944401 2 C s
101 4.885000 4 N s 46 2.190286 2 C pz
10 1.535849 1 N s 97 1.538364 4 N s
129 -1.515011 6 H s 149 -1.356996 8 H s
139 -1.290928 7 H s 119 -1.213066 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232166D-01
MO Center= 4.7D-01, -8.3D-02, 8.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.054578 1 N s 101 -10.665862 4 N s
44 8.160276 2 C px 46 -4.566138 2 C pz
73 -2.747763 3 O px 150 -2.577897 8 H s
120 2.546710 5 H s 40 2.331471 2 C px
119 -2.151615 5 H s 149 2.043375 8 H s
Vector 42 Occ=0.000000D+00 E= 3.255171D-01
MO Center= 3.6D-01, -4.3D-02, 6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.615401 3 O s 101 -5.870177 4 N s
14 -5.833284 1 N s 43 5.248361 2 C s
46 -3.881144 2 C pz 44 -2.180926 2 C px
104 -2.103874 4 N pz 149 2.018567 8 H s
68 -1.918691 3 O s 39 -1.861918 2 C s
Vector 43 Occ=0.000000D+00 E= 3.916270D-01
MO Center= -4.4D-02, 2.5D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.269094 4 N s 14 2.166650 1 N s
44 1.876507 2 C px 139 1.596991 7 H s
129 -1.502328 6 H s 40 -1.217562 2 C px
46 -1.195417 2 C pz 100 0.996902 4 N pz
140 -0.901081 7 H s 130 0.852216 6 H s
Vector 44 Occ=0.000000D+00 E= 4.190895D-01
MO Center= 6.7D-02, 2.5D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.234438 3 O s 42 -3.247021 2 C pz
149 -2.608337 8 H s 119 -2.569149 5 H s
46 -2.354732 2 C pz 14 -2.131228 1 N s
101 -2.097055 4 N s 129 2.046587 6 H s
139 2.031112 7 H s 102 1.874381 4 N px
Vector 45 Occ=0.000000D+00 E= 4.930798D-01
MO Center= -8.2D-01, 1.5D-01, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.289790 2 C s 129 -3.238152 6 H s
139 2.686554 7 H s 15 -2.472424 1 N px
44 -2.394858 2 C px 40 -1.841278 2 C px
104 1.764358 4 N pz 119 -1.723858 5 H s
43 1.368270 2 C s 149 1.345395 8 H s
Vector 46 Occ=0.000000D+00 E= 4.936803D-01
MO Center= 1.6D-01, 3.4D-02, -8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.871185 2 C s 43 5.217240 2 C s
35 -3.474995 2 C s 72 -2.636754 3 O s
101 -2.533569 4 N s 14 -2.452099 1 N s
104 -1.975409 4 N pz 56 -1.939770 2 C dyy
139 -1.949382 7 H s 58 -1.872862 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.414819D-01
MO Center= -4.0D-01, 3.5D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.074792 2 C s 14 -9.837190 1 N s
101 -9.370765 4 N s 43 8.503433 2 C s
35 -4.808644 2 C s 10 -4.504301 1 N s
97 -4.464360 4 N s 149 3.001588 8 H s
119 2.967765 5 H s 42 -2.665000 2 C pz
center of mass
--------------
x = 0.03526537 y = 0.04478449 z = 0.07617703
moments of inertia (a.u.)
------------------
164.352233802381 -4.930110813903 6.091818055212
-4.930110813903 331.046019687335 19.491490487060
6.091818055212 19.491490487060 173.724758378458
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770020 -0.148029 -0.148029 -0.473963
1 0 1 0 0.158670 -0.800597 -0.800597 1.759864
1 0 0 1 -1.366153 -0.495104 -0.495104 -0.375946
2 2 0 0 -14.621693 -58.065102 -58.065102 101.508510
2 1 1 0 -1.509453 -1.360782 -1.360782 1.212110
2 1 0 1 -2.555188 2.495440 2.495440 -7.546069
2 0 2 0 -19.602926 -10.829253 -10.829253 2.055581
2 0 1 1 0.719953 5.338809 5.338809 -9.957666
2 0 0 2 -17.153861 -54.560642 -54.560642 91.967424
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.491076 -0.100812 0.085581 -0.001306 0.000499 0.002278
2 C 0.118595 0.022901 0.217153 0.000689 -0.001090 0.000271
3 O 1.262020 -0.181827 2.199805 -0.000603 0.000133 0.000087
4 N 1.322156 0.420438 -2.070282 0.000736 0.001056 0.003408
5 H -3.349341 0.153685 1.761184 0.000570 0.000525 -0.000499
6 H -3.378371 0.671303 -1.409524 -0.000212 -0.000882 -0.001020
7 H 0.437031 -0.042914 -3.698058 -0.001487 -0.000005 -0.004009
8 H 3.191428 0.057614 -2.038003 0.001612 -0.000234 -0.000517
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.01 |
----------------------------------------
| WALL | 0.04 | 33.00 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -225.35904688 -3.9D-05 0.00401 0.00139 0.00652 0.01825 2311.8
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2309.1
Time prior to 1st pass: 2309.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3590633155 -3.49D+02 7.85D-05 1.49D-04 2320.1
d= 0,ls=0.0,diis 2 -225.3590808530 -1.75D-05 2.34D-05 1.87D-05 2331.2
d= 0,ls=0.0,diis 3 -225.3590799882 8.65D-07 1.42D-05 2.81D-05 2342.2
d= 0,ls=0.0,diis 4 -225.3590827255 -2.74D-06 3.97D-06 6.92D-07 2353.2
d= 0,ls=0.0,diis 5 -225.3590827705 -4.50D-08 1.49D-06 2.11D-07 2364.5
Total DFT energy = -225.359082770479
One electron energy = -551.267553660020
Coulomb energy = 231.604680178201
Exchange-Corr. energy = -29.383756626042
Nuclear repulsion energy = 123.687547337381
Numeric. integr. density = 32.000002908347
Total iterative time = 55.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030681D+01
MO Center= 6.2D-02, 1.4D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565287 2 C s 31 0.453175 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054170D+00
MO Center= 3.2D-01, -3.1D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404569 3 O s 35 0.272299 2 C s
68 0.253021 3 O s
Vector 6 Occ=2.000000D+00 E=-9.295550D-01
MO Center= -1.0D-01, 4.7D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297282 1 N s 93 0.298009 4 N s
64 -0.280473 3 O s 68 -0.196894 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909920D-01
MO Center= -2.7D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358344 1 N s 93 -0.358930 4 N s
97 -0.183392 4 N s 10 0.181511 1 N s
Vector 8 Occ=2.000000D+00 E=-6.228650D-01
MO Center= -2.1D-01, 7.0D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320523 2 C s 7 0.190866 1 N px
96 0.152611 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.603486D-01
MO Center= -2.8D-01, 8.0D-02, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.214473 4 N pz 36 0.176705 2 C px
7 -0.162749 1 N px 138 -0.156401 7 H s
128 0.150406 6 H s
Vector 10 Occ=2.000000D+00 E=-5.474385D-01
MO Center= -3.0D-01, 7.9D-02, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.212157 1 N pz 94 0.170002 4 N px
5 0.150946 1 N pz 128 -0.150270 6 H s
Vector 11 Occ=2.000000D+00 E=-4.805886D-01
MO Center= -2.2D-01, 7.0D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.234275 4 N px 9 -0.186635 1 N pz
118 -0.176583 5 H s 148 0.175416 8 H s
90 0.163055 4 N px
Vector 12 Occ=2.000000D+00 E=-4.342199D-01
MO Center= 6.5D-02, 1.6D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246612 2 C py 66 0.192384 3 O py
33 0.166000 2 C py 95 0.161029 4 N py
70 0.158662 3 O py 8 0.155326 1 N py
Vector 13 Occ=2.000000D+00 E=-4.243487D-01
MO Center= 5.6D-01, -7.9D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310209 3 O s 67 0.284973 3 O pz
64 0.228409 3 O s 63 0.204054 3 O pz
38 -0.191147 2 C pz 71 0.184385 3 O pz
65 0.165700 3 O px
Vector 14 Occ=2.000000D+00 E=-2.906905D-01
MO Center= -3.3D-01, 7.5D-02, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.290179 1 N py 95 -0.291192 4 N py
99 -0.267135 4 N py 12 0.263543 1 N py
4 0.196596 1 N py 91 -0.196929 4 N py
Vector 15 Occ=2.000000D+00 E=-2.866209D-01
MO Center= 3.0D-01, -2.3D-02, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301852 3 O py 70 0.263709 3 O py
62 0.206370 3 O py 65 0.165563 3 O px
95 -0.162591 4 N py 8 -0.158455 1 N py
99 -0.154419 4 N py 69 0.150558 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710048D-01
MO Center= 4.2D-01, -4.9D-02, 7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.312612 3 O px 69 0.279695 3 O px
61 0.216172 3 O px 67 -0.192929 3 O pz
71 -0.172226 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.576348D-02
MO Center= -8.9D-01, 2.0D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.843804 7 H s 130 -0.838961 6 H s
43 0.813737 2 C s 101 0.415732 4 N s
14 0.408215 1 N s 120 -0.318898 5 H s
150 -0.319718 8 H s 10 0.295499 1 N s
97 0.295599 4 N s 139 -0.270573 7 H s
Vector 18 Occ=0.000000D+00 E= 2.437870D-03
MO Center= -5.6D-01, 1.5D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.158620 5 H s 150 -1.141597 8 H s
140 -1.112952 7 H s 130 1.103165 6 H s
44 1.052551 2 C px 46 -0.609309 2 C pz
15 0.464408 1 N px 104 -0.401256 4 N pz
129 0.255071 6 H s 139 -0.255413 7 H s
Vector 19 Occ=0.000000D+00 E= 2.119156D-02
MO Center= -1.9D-01, 1.1D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.674068 8 H s 120 1.593418 5 H s
140 -1.441871 7 H s 130 -1.424038 6 H s
43 1.052752 2 C s 14 -0.702060 1 N s
101 -0.694172 4 N s 17 -0.528410 1 N pz
104 -0.482595 4 N pz 39 0.450553 2 C s
Vector 20 Occ=0.000000D+00 E= 3.265176D-02
MO Center= -7.9D-02, 1.8D-02, 5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.159434 5 H s 150 -1.037799 8 H s
130 -0.819100 6 H s 140 0.736192 7 H s
41 0.585375 2 C py 17 -0.438072 1 N pz
129 -0.391956 6 H s 139 0.384327 7 H s
37 0.323655 2 C py 104 0.303554 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.481903D-02
MO Center= -4.0D-01, 1.1D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.684450 6 H s 140 -2.687847 7 H s
150 1.988763 8 H s 120 -1.970554 5 H s
102 -0.807099 4 N px 17 0.758272 1 N pz
14 -0.715323 1 N s 101 0.704786 4 N s
119 -0.393171 5 H s 149 0.391165 8 H s
Vector 22 Occ=0.000000D+00 E= 6.588721D-02
MO Center= 6.2D-02, 1.3D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.929497 2 C s 14 -2.385796 1 N s
101 -2.374325 4 N s 72 -2.351578 3 O s
120 -1.150282 5 H s 150 -1.131757 8 H s
39 0.846739 2 C s 10 0.546577 1 N s
97 0.544593 4 N s 42 0.528125 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.917078D-02
MO Center= 2.8D-02, 3.2D-02, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.963681 2 C py 101 -0.700298 4 N s
104 -0.639952 4 N pz 14 0.625313 1 N s
44 0.613688 2 C px 15 0.572192 1 N px
74 -0.528287 3 O py 150 -0.522039 8 H s
120 0.500156 5 H s 16 -0.467940 1 N py
Vector 24 Occ=0.000000D+00 E= 8.835861D-02
MO Center= 3.6D-01, -4.1D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.103054 2 C s 46 -4.653137 2 C pz
101 -3.722398 4 N s 14 -3.689432 1 N s
44 -2.698476 2 C px 72 1.958152 3 O s
130 -1.822907 6 H s 140 -1.815177 7 H s
102 1.305633 4 N px 15 -1.085199 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136512D-01
MO Center= -6.0D-01, 1.2D-01, -1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.310179 2 C s 149 -1.744968 8 H s
119 -1.618031 5 H s 43 1.536168 2 C s
72 -1.337508 3 O s 101 1.259006 4 N s
10 1.197496 1 N s 97 1.199124 4 N s
139 -1.128547 7 H s 120 -1.102893 5 H s
Vector 26 Occ=0.000000D+00 E= 1.142137D-01
MO Center= 3.0D-02, -4.1D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.145101 2 C px 14 5.921826 1 N s
101 -5.487951 4 N s 46 -3.992185 2 C pz
150 -3.696415 8 H s 120 3.496068 5 H s
104 -1.051116 4 N pz 15 0.911897 1 N px
73 -0.732442 3 O px 129 -0.719781 6 H s
Vector 27 Occ=0.000000D+00 E= 1.253063D-01
MO Center= -3.2D-01, 1.4D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.945103 4 N s 14 2.589257 1 N s
43 -2.019244 2 C s 16 1.462963 1 N py
39 -1.447003 2 C s 103 -1.416614 4 N py
46 1.272948 2 C pz 139 -0.831937 7 H s
120 -0.817986 5 H s 129 -0.713619 6 H s
Vector 28 Occ=0.000000D+00 E= 1.341091D-01
MO Center= 1.8D-01, 1.2D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.631491 4 N pz 43 2.395178 2 C s
14 2.113769 1 N s 39 2.023255 2 C s
101 1.717258 4 N s 44 1.661352 2 C px
150 -1.667980 8 H s 15 -1.413680 1 N px
97 -1.385485 4 N s 120 -1.382889 5 H s
Vector 29 Occ=0.000000D+00 E= 1.350070D-01
MO Center= -9.8D-01, 9.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.757892 1 N pz 102 -2.260730 4 N px
46 -1.877763 2 C pz 44 1.579704 2 C px
129 1.557014 6 H s 15 1.459364 1 N px
149 1.466358 8 H s 130 1.399373 6 H s
101 -1.369912 4 N s 43 -1.315304 2 C s
Vector 30 Occ=0.000000D+00 E= 1.468213D-01
MO Center= -6.6D-01, 1.5D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.601379 4 N px 130 2.377787 6 H s
15 2.313428 1 N px 140 -2.203017 7 H s
14 -1.747989 1 N s 101 1.754074 4 N s
17 -1.693138 1 N pz 44 -1.496348 2 C px
119 1.037262 5 H s 104 -1.010687 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.562739D-01
MO Center= -3.2D-01, 1.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.200252 5 H s 150 2.206284 8 H s
140 -2.001113 7 H s 130 -1.922795 6 H s
72 1.350302 3 O s 17 -1.247626 1 N pz
104 -1.129630 4 N pz 14 -0.989110 1 N s
149 -0.981696 8 H s 10 0.955315 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726177D-01
MO Center= -3.5D-01, 1.1D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.057757 6 H s 140 3.070378 7 H s
120 2.826209 5 H s 150 -2.839737 8 H s
102 1.800172 4 N px 17 -1.612978 1 N pz
14 1.266122 1 N s 101 -1.115003 4 N s
129 0.849946 6 H s 10 -0.841767 1 N s
Vector 33 Occ=0.000000D+00 E= 1.936712D-01
MO Center= -1.9D-01, -1.9D-03, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.741915 4 N s 14 5.523035 1 N s
129 -3.837241 6 H s 139 3.692245 7 H s
17 -2.849338 1 N pz 102 2.520657 4 N px
16 2.474710 1 N py 45 -2.143396 2 C py
103 2.057779 4 N py 130 -1.577148 6 H s
Vector 34 Occ=0.000000D+00 E= 2.053451D-01
MO Center= -1.9D-01, -6.1D-02, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.805994 1 N pz 43 -3.473465 2 C s
139 3.305433 7 H s 119 -2.918882 5 H s
129 2.924191 6 H s 104 2.764278 4 N pz
102 2.267943 4 N px 149 -1.883472 8 H s
39 -1.730758 2 C s 14 1.434309 1 N s
Vector 35 Occ=0.000000D+00 E= 2.119818D-01
MO Center= -4.0D-02, 2.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.458237 8 H s 102 -3.956895 4 N px
119 -3.786443 5 H s 17 2.752028 1 N pz
15 -1.620734 1 N px 101 -1.511501 4 N s
150 1.511676 8 H s 120 -1.374803 5 H s
10 1.295634 1 N s 14 1.117372 1 N s
Vector 36 Occ=0.000000D+00 E= 2.406102D-01
MO Center= -1.1D-01, 6.0D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.841049 2 C s 101 -13.546772 4 N s
14 -13.046222 1 N s 39 5.701688 2 C s
46 -3.426268 2 C pz 129 2.719816 6 H s
139 2.556559 7 H s 15 -2.072868 1 N px
149 1.928950 8 H s 119 1.883247 5 H s
Vector 37 Occ=0.000000D+00 E= 2.490205D-01
MO Center= 1.1D-01, -3.1D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.640758 1 N s 101 -9.746295 4 N s
44 5.184491 2 C px 15 4.369477 1 N px
104 -3.916488 4 N pz 46 -2.718638 2 C pz
120 2.130927 5 H s 10 -2.115466 1 N s
150 -2.068224 8 H s 97 2.022951 4 N s
Vector 38 Occ=0.000000D+00 E= 2.639113D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.373736 2 C s 43 4.750870 2 C s
72 -4.747723 3 O s 75 4.027157 3 O pz
46 -3.947157 2 C pz 17 2.759061 1 N pz
101 -2.567823 4 N s 73 2.333115 3 O px
102 2.343606 4 N px 44 -2.046761 2 C px
Vector 39 Occ=0.000000D+00 E= 2.839193D-01
MO Center= 5.9D-01, -6.8D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.630148 2 C py 74 -2.412856 3 O py
17 -1.579360 1 N pz 102 1.486349 4 N px
119 1.127347 5 H s 149 -1.060735 8 H s
103 -0.913784 4 N py 16 -0.768009 1 N py
139 0.766812 7 H s 130 -0.750932 6 H s
Vector 40 Occ=0.000000D+00 E= 2.898317D-01
MO Center= -1.6D-01, 5.8D-02, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.925807 2 C s 14 4.901004 1 N s
101 4.911726 4 N s 46 2.167633 2 C pz
97 1.557815 4 N s 10 1.534999 1 N s
129 -1.471976 6 H s 149 -1.353389 8 H s
139 -1.305107 7 H s 119 -1.238342 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232536D-01
MO Center= 5.6D-01, -6.5D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.493353 1 N s 101 -10.155054 4 N s
44 8.316974 2 C px 46 -4.243018 2 C pz
73 -2.689764 3 O px 150 -2.635072 8 H s
120 2.475842 5 H s 40 2.351513 2 C px
119 -2.281545 5 H s 149 1.889566 8 H s
Vector 42 Occ=0.000000D+00 E= 3.257175D-01
MO Center= 2.6D-01, -5.1D-02, 6.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.587657 3 O s 101 -6.674363 4 N s
43 5.251128 2 C s 14 -4.969671 1 N s
46 -4.233884 2 C pz 104 -2.201694 4 N pz
149 2.183728 8 H s 68 -1.911660 3 O s
39 -1.877629 2 C s 130 -1.732193 6 H s
Vector 43 Occ=0.000000D+00 E= 3.916313D-01
MO Center= -5.0D-02, 2.9D-02, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.256560 4 N s 14 2.156231 1 N s
44 1.878250 2 C px 139 1.606301 7 H s
129 -1.490793 6 H s 40 -1.201036 2 C px
46 -1.178622 2 C pz 100 0.994858 4 N pz
140 -0.887190 7 H s 130 0.867566 6 H s
Vector 44 Occ=0.000000D+00 E= 4.191792D-01
MO Center= 7.2D-02, 2.5D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.223860 3 O s 42 -3.239204 2 C pz
149 -2.646251 8 H s 119 -2.545307 5 H s
46 -2.360729 2 C pz 14 -2.106276 1 N s
101 -2.115159 4 N s 139 2.071412 7 H s
129 2.021892 6 H s 102 1.921097 4 N px
Vector 45 Occ=0.000000D+00 E= 4.929829D-01
MO Center= -1.3D+00, 2.0D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.197794 2 C s 43 3.366392 2 C s
129 -3.135165 6 H s 15 -2.760023 1 N px
35 -2.204237 2 C s 44 -2.125193 2 C px
14 -2.103620 1 N s 119 -1.821704 5 H s
72 -1.687192 3 O s 139 1.681128 7 H s
Vector 46 Occ=0.000000D+00 E= 4.944882D-01
MO Center= 6.4D-01, -2.0D-02, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.552404 2 C s 43 4.269084 2 C s
35 -2.847949 2 C s 139 -2.843248 7 H s
104 -2.530866 4 N pz 101 -2.243887 4 N s
72 -2.165287 3 O s 14 -1.795538 1 N s
149 -1.764423 8 H s 56 -1.591494 2 C dyy
Vector 47 Occ=0.000000D+00 E= 5.415044D-01
MO Center= -4.0D-01, 4.9D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.987242 2 C s 14 -9.808458 1 N s
101 -9.407257 4 N s 43 8.485150 2 C s
35 -4.790030 2 C s 10 -4.511585 1 N s
97 -4.490611 4 N s 119 3.012909 5 H s
149 2.999641 8 H s 42 -2.713753 2 C pz
center of mass
--------------
x = 0.03562577 y = 0.04399637 z = 0.07515202
moments of inertia (a.u.)
------------------
164.361659206250 -4.880147618972 6.045387904734
-4.880147618972 331.038832322377 19.279308473313
6.045387904734 19.279308473313 173.580919085491
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.772882 -0.154523 -0.154523 -0.463836
1 0 1 0 0.163742 -0.787046 -0.787046 1.737834
1 0 0 1 -1.365237 -0.480435 -0.480435 -0.404367
2 2 0 0 -14.614408 -58.041564 -58.041564 101.468719
2 1 1 0 -1.503638 -1.345637 -1.345637 1.187637
2 1 0 1 -2.565000 2.482598 2.482598 -7.530195
2 0 2 0 -19.593153 -10.809284 -10.809284 2.025415
2 0 1 1 0.703964 5.283396 5.283396 -9.862829
2 0 0 2 -17.161105 -54.573152 -54.573152 91.985200
Line search:
step= 1.00 grad=-6.1D-05 hess= 2.5D-05 energy= -225.359083 mode=downhill
new step= 1.21 predicted energy= -225.359084
--------
Step 17
--------
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 -1.31730609 -0.05426753 0.04431729
2 C 6.0000 0.06239548 0.01441950 0.11465838
3 O 8.0000 0.66858720 -0.09554454 1.16376509
4 N 7.0000 0.69923989 0.21835654 -1.09701551
5 H 1.0000 -1.77365784 0.07855412 0.93229912
6 H 1.0000 -1.78762041 0.35920343 -0.74536511
7 H 1.0000 0.23301686 -0.02367523 -1.95423754
8 H 1.0000 1.68731515 0.03233645 -1.07898297
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6916777747
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4617340443 1.7332615301 -0.4102653904
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2365.1
Time prior to 1st pass: 2365.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3590830097 -3.49D+02 1.64D-05 6.47D-06 2376.4
d= 0,ls=0.0,diis 2 -225.3590837676 -7.58D-07 4.88D-06 8.10D-07 2387.5
Total DFT energy = -225.359083767556
One electron energy = -551.275545677917
Coulomb energy = 231.608866267865
Exchange-Corr. energy = -29.384082132198
Nuclear repulsion energy = 123.691677774694
Numeric. integr. density = 32.000002901757
Total iterative time = 22.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030682D+01
MO Center= 6.2D-02, 1.4D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565287 2 C s 31 0.453175 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054127D+00
MO Center= 3.1D-01, -3.1D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404493 3 O s 35 0.272314 2 C s
68 0.252996 3 O s
Vector 6 Occ=2.000000D+00 E=-9.295786D-01
MO Center= -1.0D-01, 4.6D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297489 1 N s 93 0.297671 4 N s
64 -0.280599 3 O s 68 -0.196977 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910149D-01
MO Center= -2.6D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358121 1 N s 93 -0.359116 4 N s
97 -0.183602 4 N s 10 0.181328 1 N s
Vector 8 Occ=2.000000D+00 E=-6.229123D-01
MO Center= -2.1D-01, 7.0D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320541 2 C s 7 0.190942 1 N px
96 0.152657 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.604175D-01
MO Center= -2.7D-01, 8.0D-02, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.215046 4 N pz 36 0.176696 2 C px
7 -0.162580 1 N px 138 -0.157168 7 H s
Vector 10 Occ=2.000000D+00 E=-5.474797D-01
MO Center= -3.0D-01, 7.9D-02, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.212618 1 N pz 94 0.170065 4 N px
5 0.151253 1 N pz 128 -0.150879 6 H s
Vector 11 Occ=2.000000D+00 E=-4.805745D-01
MO Center= -2.2D-01, 7.0D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.234133 4 N px 9 -0.186769 1 N pz
118 -0.176670 5 H s 148 0.175335 8 H s
90 0.162975 4 N px 7 0.150108 1 N px
Vector 12 Occ=2.000000D+00 E=-4.342191D-01
MO Center= 6.4D-02, 1.5D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246668 2 C py 66 0.192477 3 O py
33 0.166034 2 C py 95 0.160887 4 N py
70 0.158724 3 O py 8 0.155616 1 N py
Vector 13 Occ=2.000000D+00 E=-4.243418D-01
MO Center= 5.6D-01, -7.9D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310238 3 O s 67 0.285088 3 O pz
64 0.228445 3 O s 63 0.204128 3 O pz
38 -0.191018 2 C pz 71 0.184492 3 O pz
65 0.165659 3 O px
Vector 14 Occ=2.000000D+00 E=-2.906571D-01
MO Center= -3.5D-01, 6.9D-02, -5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.293323 1 N py 95 -0.287816 4 N py
12 0.266377 1 N py 99 -0.263957 4 N py
4 0.198752 1 N py 91 -0.194612 4 N py
Vector 15 Occ=2.000000D+00 E=-2.866022D-01
MO Center= 3.2D-01, -1.8D-02, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301593 3 O py 70 0.263462 3 O py
62 0.206195 3 O py 95 -0.168216 4 N py
65 0.165992 3 O px 99 -0.159560 4 N py
8 -0.152603 1 N py 69 0.151039 3 O px
Vector 16 Occ=2.000000D+00 E=-2.709833D-01
MO Center= 4.3D-01, -4.8D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.312441 3 O px 69 0.279541 3 O px
61 0.216057 3 O px 67 -0.193028 3 O pz
71 -0.172323 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.573515D-02
MO Center= -9.0D-01, 2.0D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.841197 6 H s 140 -0.842069 7 H s
43 0.814430 2 C s 101 0.415026 4 N s
14 0.408730 1 N s 120 -0.320317 5 H s
150 -0.318842 8 H s 10 0.296010 1 N s
97 0.294915 4 N s 139 -0.269414 7 H s
Vector 18 Occ=0.000000D+00 E= 2.453570D-03
MO Center= -5.5D-01, 1.5D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.158605 5 H s 150 -1.142529 8 H s
140 -1.115399 7 H s 130 1.100927 6 H s
44 1.052724 2 C px 46 -0.609795 2 C pz
15 0.464094 1 N px 104 -0.401924 4 N pz
139 -0.255717 7 H s 129 0.254400 6 H s
Vector 19 Occ=0.000000D+00 E= 2.120762D-02
MO Center= -2.0D-01, 1.1D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.669652 8 H s 120 1.598976 5 H s
140 -1.439076 7 H s 130 -1.429222 6 H s
43 1.054068 2 C s 14 -0.700184 1 N s
101 -0.696836 4 N s 17 -0.529928 1 N pz
104 -0.482373 4 N pz 39 0.450808 2 C s
Vector 20 Occ=0.000000D+00 E= 3.263358D-02
MO Center= -7.1D-02, 1.8D-02, 5.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.153835 5 H s 150 -1.048557 8 H s
130 -0.817963 6 H s 140 0.744992 7 H s
41 0.585219 2 C py 17 -0.437116 1 N pz
129 -0.391804 6 H s 139 0.386193 7 H s
37 0.323560 2 C py 104 0.304704 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.484003D-02
MO Center= -4.0D-01, 1.1D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.679640 6 H s 140 -2.692180 7 H s
150 1.988397 8 H s 120 -1.968756 5 H s
102 -0.807315 4 N px 17 0.756963 1 N pz
14 -0.718971 1 N s 101 0.700119 4 N s
119 -0.393411 5 H s 149 0.391314 8 H s
Vector 22 Occ=0.000000D+00 E= 6.588607D-02
MO Center= 5.9D-02, 4.8D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.929586 2 C s 14 -2.378969 1 N s
101 -2.380583 4 N s 72 -2.351576 3 O s
120 -1.141617 5 H s 150 -1.140555 8 H s
39 0.846828 2 C s 10 0.548775 1 N s
97 0.543475 4 N s 130 -0.533854 6 H s
Vector 23 Occ=0.000000D+00 E= 6.918575D-02
MO Center= 2.9D-02, -1.3D-03, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.963406 2 C py 101 -0.663254 4 N s
14 0.655535 1 N s 104 -0.633394 4 N pz
44 0.611548 2 C px 15 0.576643 1 N px
74 -0.527690 3 O py 120 0.513987 5 H s
150 -0.508847 8 H s 16 -0.466879 1 N py
Vector 24 Occ=0.000000D+00 E= 8.836756D-02
MO Center= 3.6D-01, -4.0D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.105440 2 C s 46 -4.652607 2 C pz
101 -3.720898 4 N s 14 -3.693699 1 N s
44 -2.702645 2 C px 72 1.958525 3 O s
130 -1.824913 6 H s 140 -1.815947 7 H s
102 1.305839 4 N px 15 -1.086022 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137175D-01
MO Center= -6.9D-01, 1.5D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.319959 2 C s 149 -1.718191 8 H s
119 -1.675467 5 H s 43 1.528905 2 C s
72 -1.347651 3 O s 10 1.208745 1 N s
97 1.204807 4 N s 102 1.087247 4 N px
139 -1.082582 7 H s 129 -1.067826 6 H s
Vector 26 Occ=0.000000D+00 E= 1.142249D-01
MO Center= 1.1D-01, -6.4D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.177661 2 C px 14 5.885698 1 N s
101 -5.596857 4 N s 46 -4.042602 2 C pz
150 -3.652253 8 H s 120 3.586475 5 H s
104 -1.038372 4 N pz 15 0.977595 1 N px
73 -0.754069 3 O px 129 -0.623662 6 H s
Vector 27 Occ=0.000000D+00 E= 1.252976D-01
MO Center= -3.2D-01, 1.4D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.924522 4 N s 14 2.614723 1 N s
43 -2.013581 2 C s 16 1.465754 1 N py
39 -1.441453 2 C s 103 -1.413108 4 N py
46 1.259044 2 C pz 139 -0.828320 7 H s
120 -0.807149 5 H s 129 -0.718529 6 H s
Vector 28 Occ=0.000000D+00 E= 1.341379D-01
MO Center= 1.7D-01, 1.2D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.625929 4 N pz 43 2.407599 2 C s
14 2.121586 1 N s 39 2.036777 2 C s
101 1.723781 4 N s 150 -1.675203 8 H s
44 1.657091 2 C px 15 -1.428931 1 N px
97 -1.380762 4 N s 120 -1.387530 5 H s
Vector 29 Occ=0.000000D+00 E= 1.350228D-01
MO Center= -9.8D-01, 9.1D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.763682 1 N pz 102 -2.257235 4 N px
46 -1.867999 2 C pz 44 1.590175 2 C px
129 1.557544 6 H s 15 1.452689 1 N px
149 1.459845 8 H s 130 1.409387 6 H s
101 -1.338720 4 N s 43 -1.301177 2 C s
Vector 30 Occ=0.000000D+00 E= 1.468272D-01
MO Center= -6.5D-01, 1.4D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.609295 4 N px 130 2.365942 6 H s
15 2.309562 1 N px 140 -2.203190 7 H s
14 -1.744517 1 N s 101 1.748161 4 N s
17 -1.705675 1 N pz 44 -1.495520 2 C px
119 1.042991 5 H s 104 -1.014392 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.562904D-01
MO Center= -3.4D-01, 1.1D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.218783 5 H s 150 2.189912 8 H s
140 -1.983220 7 H s 130 -1.944532 6 H s
72 1.351878 3 O s 17 -1.255173 1 N pz
104 -1.130106 4 N pz 14 -0.984141 1 N s
149 -0.973478 8 H s 10 0.948927 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726542D-01
MO Center= -3.3D-01, 1.1D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.095487 7 H s 130 -3.043292 6 H s
150 -2.855569 8 H s 120 2.807014 5 H s
102 1.816467 4 N px 17 -1.592913 1 N pz
14 1.286887 1 N s 101 -1.110015 4 N s
10 -0.851359 1 N s 129 0.855034 6 H s
Vector 33 Occ=0.000000D+00 E= 1.937080D-01
MO Center= -2.0D-01, -7.4D-03, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.744431 4 N s 14 5.522996 1 N s
129 -3.857202 6 H s 139 3.677547 7 H s
17 -2.864170 1 N pz 102 2.499178 4 N px
16 2.477338 1 N py 45 -2.143159 2 C py
103 2.057177 4 N py 130 -1.579660 6 H s
Vector 34 Occ=0.000000D+00 E= 2.053864D-01
MO Center= -1.9D-01, -6.2D-02, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.800821 1 N pz 43 -3.476109 2 C s
139 3.335463 7 H s 119 -2.928775 5 H s
129 2.895398 6 H s 104 2.764753 4 N pz
102 2.263811 4 N px 149 -1.865138 8 H s
39 -1.731591 2 C s 14 1.483417 1 N s
Vector 35 Occ=0.000000D+00 E= 2.120731D-01
MO Center= -3.4D-02, 2.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.478472 8 H s 102 -3.973198 4 N px
119 -3.772989 5 H s 17 2.750739 1 N pz
15 -1.623886 1 N px 101 -1.535334 4 N s
150 1.507417 8 H s 120 -1.373142 5 H s
10 1.294687 1 N s 14 1.092638 1 N s
Vector 36 Occ=0.000000D+00 E= 2.406046D-01
MO Center= -1.1D-01, 5.8D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.840807 2 C s 101 -13.553048 4 N s
14 -13.042427 1 N s 39 5.703423 2 C s
46 -3.429118 2 C pz 129 2.717083 6 H s
139 2.564562 7 H s 15 -2.067161 1 N px
149 1.919185 8 H s 119 1.891720 5 H s
Vector 37 Occ=0.000000D+00 E= 2.490483D-01
MO Center= 1.1D-01, -3.1D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.639513 1 N s 101 -9.748643 4 N s
44 5.185214 2 C px 15 4.374277 1 N px
104 -3.916389 4 N pz 46 -2.723319 2 C pz
120 2.134907 5 H s 10 -2.116576 1 N s
150 -2.071832 8 H s 97 2.027645 4 N s
Vector 38 Occ=0.000000D+00 E= 2.639273D-01
MO Center= 7.1D-01, -1.0D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.376162 2 C s 43 4.746997 2 C s
72 -4.743849 3 O s 75 4.029297 3 O pz
46 -3.944861 2 C pz 17 2.746838 1 N pz
101 -2.561914 4 N s 102 2.351805 4 N px
73 2.329417 3 O px 44 -2.056125 2 C px
Vector 39 Occ=0.000000D+00 E= 2.839277D-01
MO Center= 5.9D-01, -7.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.627972 2 C py 74 -2.411920 3 O py
17 -1.586583 1 N pz 102 1.489153 4 N px
119 1.121860 5 H s 149 -1.069961 8 H s
103 -0.914911 4 N py 16 -0.763615 1 N py
139 0.759878 7 H s 140 0.755396 7 H s
Vector 40 Occ=0.000000D+00 E= 2.898747D-01
MO Center= -1.6D-01, 5.9D-02, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.898060 1 N s 39 -4.920586 2 C s
101 4.914034 4 N s 46 2.160919 2 C pz
97 1.561108 4 N s 10 1.535397 1 N s
129 -1.462130 6 H s 149 -1.351659 8 H s
139 -1.307536 7 H s 119 -1.245147 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232564D-01
MO Center= 5.8D-01, -6.2D-02, 7.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.563061 1 N s 101 -10.060027 4 N s
44 8.339700 2 C px 46 -4.183220 2 C pz
73 -2.677950 3 O px 150 -2.643351 8 H s
120 2.462159 5 H s 40 2.353611 2 C px
119 -2.302437 5 H s 149 1.861710 8 H s
Vector 42 Occ=0.000000D+00 E= 3.257623D-01
MO Center= 2.4D-01, -5.2D-02, 7.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.578323 3 O s 101 -6.814405 4 N s
43 5.249812 2 C s 14 -4.811703 1 N s
46 -4.294633 2 C pz 104 -2.219810 4 N pz
149 2.212654 8 H s 68 -1.908898 3 O s
39 -1.880956 2 C s 130 -1.740582 6 H s
Vector 43 Occ=0.000000D+00 E= 3.916391D-01
MO Center= -5.1D-02, 3.0D-02, -9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.251286 4 N s 14 2.155283 1 N s
44 1.878638 2 C px 139 1.607377 7 H s
129 -1.489167 6 H s 40 -1.197003 2 C px
46 -1.173709 2 C pz 100 0.994886 4 N pz
140 -0.884080 7 H s 130 0.870978 6 H s
Vector 44 Occ=0.000000D+00 E= 4.192021D-01
MO Center= 7.3D-02, 2.5D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.221116 3 O s 42 -3.237357 2 C pz
149 -2.654128 8 H s 119 -2.540432 5 H s
46 -2.362115 2 C pz 101 -2.119624 4 N s
14 -2.099638 1 N s 139 2.080435 7 H s
129 2.016510 6 H s 102 1.931010 4 N px
Vector 45 Occ=0.000000D+00 E= 4.929270D-01
MO Center= -1.3D+00, 2.0D-01, -1.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.505181 2 C s 43 3.492697 2 C s
129 -3.106929 6 H s 15 -2.763334 1 N px
35 -2.288431 2 C s 14 -2.160655 1 N s
44 -2.091658 2 C px 119 -1.816533 5 H s
72 -1.747170 3 O s 139 1.597877 7 H s
Vector 46 Occ=0.000000D+00 E= 4.947064D-01
MO Center= 6.5D-01, -2.2D-02, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.328813 2 C s 43 4.178895 2 C s
139 -2.885724 7 H s 35 -2.786316 2 C s
104 -2.556433 4 N pz 101 -2.210903 4 N s
72 -2.121740 3 O s 149 -1.781176 8 H s
14 -1.740577 1 N s 56 -1.557309 2 C dyy
Vector 47 Occ=0.000000D+00 E= 5.415177D-01
MO Center= -4.0D-01, 5.2D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.968235 2 C s 14 -9.802839 1 N s
101 -9.413919 4 N s 43 8.480810 2 C s
35 -4.785964 2 C s 10 -4.514093 1 N s
97 -4.495275 4 N s 119 3.023246 5 H s
149 2.998587 8 H s 42 -2.723410 2 C pz
center of mass
--------------
x = 0.03570057 y = 0.04383280 z = 0.07493928
moments of inertia (a.u.)
------------------
164.363837690011 -4.869788599617 6.035747133679
-4.869788599617 331.037375453028 19.235232449297
6.035747133679 19.235232449297 173.551289389823
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.773167 -0.155717 -0.155717 -0.461734
1 0 1 0 0.164964 -0.784149 -0.784149 1.733262
1 0 0 1 -1.365634 -0.477684 -0.477684 -0.410265
2 2 0 0 -14.613946 -58.037209 -58.037209 101.460473
2 1 1 0 -1.502352 -1.342456 -1.342456 1.182561
2 1 0 1 -2.567472 2.479714 2.479714 -7.526900
2 0 2 0 -19.591452 -10.805361 -10.805361 2.019270
2 0 1 1 0.700305 5.271713 5.271713 -9.843121
2 0 0 2 -17.162942 -54.575925 -54.575925 91.988908
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489348 -0.102551 0.083748 0.000905 -0.000478 0.001526
2 C 0.117910 0.027249 0.216673 -0.000824 0.000151 0.000216
3 O 1.263447 -0.180553 2.199197 -0.000090 -0.000417 0.000680
4 N 1.321372 0.412634 -2.073059 0.000472 -0.000752 -0.000799
5 H -3.351727 0.148446 1.761790 -0.000286 0.000732 0.000812
6 H -3.378113 0.678796 -1.408536 -0.000699 -0.000425 -0.001662
7 H 0.440338 -0.044740 -3.692973 0.000622 0.001072 -0.000237
8 H 3.188563 0.061107 -2.038982 -0.000101 0.000118 -0.000535
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.93 |
----------------------------------------
| WALL | 0.04 | 32.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -225.35908377 -3.7D-05 0.00166 0.00073 0.00326 0.00780 2429.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2427.0
Time prior to 1st pass: 2427.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3590952508 -3.49D+02 6.61D-05 1.03D-04 2438.1
d= 0,ls=0.0,diis 2 -225.3591085716 -1.33D-05 1.11D-05 2.35D-06 2449.2
d= 0,ls=0.0,diis 3 -225.3591086260 -5.44D-08 6.27D-06 2.29D-06 2460.3
Total DFT energy = -225.359108626042
One electron energy = -551.271518981643
Coulomb energy = 231.602927941883
Exchange-Corr. energy = -29.383304101014
Nuclear repulsion energy = 123.692786514732
Numeric. integr. density = 32.000002577402
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030677D+01
MO Center= 6.3D-02, 1.4D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565286 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054449D+00
MO Center= 3.2D-01, -3.1D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405004 3 O s 35 0.272189 2 C s
68 0.253241 3 O s
Vector 6 Occ=2.000000D+00 E=-9.296379D-01
MO Center= -1.0D-01, 4.7D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297883 1 N s 93 0.297814 4 N s
64 -0.279876 3 O s 68 -0.196517 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909668D-01
MO Center= -2.7D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358106 1 N s 93 -0.359062 4 N s
97 -0.183168 4 N s 10 0.181664 1 N s
Vector 8 Occ=2.000000D+00 E=-6.226904D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320512 2 C s 7 0.191080 1 N px
96 0.152021 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.601792D-01
MO Center= -3.0D-01, 8.1D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.212394 4 N pz 36 0.176229 2 C px
7 -0.162606 1 N px 138 -0.154083 7 H s
128 0.152902 6 H s
Vector 10 Occ=2.000000D+00 E=-5.474427D-01
MO Center= -2.8D-01, 7.9D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.210558 1 N pz 94 0.169486 4 N px
Vector 11 Occ=2.000000D+00 E=-4.804468D-01
MO Center= -2.1D-01, 7.1D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.235126 4 N px 9 -0.185595 1 N pz
118 -0.175897 5 H s 148 0.175825 8 H s
90 0.163611 4 N px 7 0.150400 1 N px
Vector 12 Occ=2.000000D+00 E=-4.343533D-01
MO Center= 6.7D-02, 1.7D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246644 2 C py 66 0.192699 3 O py
33 0.166033 2 C py 95 0.160946 4 N py
70 0.158926 3 O py 8 0.154832 1 N py
Vector 13 Occ=2.000000D+00 E=-4.245930D-01
MO Center= 5.6D-01, -7.8D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310178 3 O s 67 0.284841 3 O pz
64 0.228332 3 O s 63 0.203978 3 O pz
38 -0.191113 2 C pz 71 0.184217 3 O pz
65 0.165850 3 O px
Vector 14 Occ=2.000000D+00 E=-2.907304D-01
MO Center= -3.1D-01, 8.3D-02, -5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.293933 4 N py 8 0.286994 1 N py
99 -0.269601 4 N py 12 0.260733 1 N py
91 -0.198858 4 N py 4 0.194416 1 N py
Vector 15 Occ=2.000000D+00 E=-2.869599D-01
MO Center= 2.8D-01, -2.7D-02, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301464 3 O py 70 0.263320 3 O py
62 0.206103 3 O py 65 0.166017 3 O px
8 -0.163350 1 N py 95 -0.156814 4 N py
69 0.150880 3 O px
Vector 16 Occ=2.000000D+00 E=-2.711052D-01
MO Center= 4.2D-01, -4.8D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.312110 3 O px 69 0.279200 3 O px
61 0.215815 3 O px 67 -0.192649 3 O pz
71 -0.172005 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.570547D-02
MO Center= -8.9D-01, 2.0D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.846246 7 H s 130 -0.836446 6 H s
43 0.814875 2 C s 101 0.415182 4 N s
14 0.406786 1 N s 150 -0.321802 8 H s
120 -0.318051 5 H s 97 0.295970 4 N s
10 0.294203 1 N s 139 -0.271215 7 H s
Vector 18 Occ=0.000000D+00 E= 2.443651D-03
MO Center= -5.7D-01, 1.5D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.156834 5 H s 150 -1.139720 8 H s
130 1.107722 6 H s 140 -1.110692 7 H s
44 1.051731 2 C px 46 -0.607860 2 C pz
15 0.465089 1 N px 104 -0.401095 4 N pz
129 0.256147 6 H s 139 -0.255521 7 H s
Vector 19 Occ=0.000000D+00 E= 2.124638D-02
MO Center= -1.8D-01, 1.1D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.677655 8 H s 120 1.590380 5 H s
140 -1.447110 7 H s 130 -1.421384 6 H s
43 1.059451 2 C s 14 -0.708341 1 N s
101 -0.693948 4 N s 17 -0.526746 1 N pz
104 -0.480334 4 N pz 39 0.452968 2 C s
Vector 20 Occ=0.000000D+00 E= 3.249218D-02
MO Center= -8.4D-02, 2.2D-02, 5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.187392 5 H s 150 -1.054771 8 H s
130 -0.838164 6 H s 140 0.750746 7 H s
41 0.581764 2 C py 17 -0.449278 1 N pz
129 -0.396372 6 H s 139 0.387171 7 H s
37 0.322110 2 C py 104 0.303712 4 N pz
Vector 21 Occ=0.000000D+00 E= 4.488517D-02
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.678347 6 H s 140 -2.669116 7 H s
150 1.975143 8 H s 120 -1.958679 5 H s
102 -0.800218 4 N px 17 0.753109 1 N pz
101 0.704006 4 N s 14 -0.698471 1 N s
119 -0.392308 5 H s 149 0.389536 8 H s
Vector 22 Occ=0.000000D+00 E= 6.586105D-02
MO Center= 6.9D-02, -5.2D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.926416 2 C s 14 -2.395287 1 N s
72 -2.353326 3 O s 101 -2.359758 4 N s
120 -1.167109 5 H s 150 -1.119015 8 H s
39 0.850802 2 C s 97 0.545347 4 N s
10 0.540499 1 N s 140 -0.533864 7 H s
Vector 23 Occ=0.000000D+00 E= 6.915744D-02
MO Center= 2.4D-02, 9.4D-02, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.965187 2 C py 101 -0.744812 4 N s
104 -0.649521 4 N pz 44 0.602738 2 C px
15 0.564511 1 N px 14 0.557310 1 N s
150 -0.551187 8 H s 74 -0.528231 3 O py
120 0.480606 5 H s 16 -0.469732 1 N py
Vector 24 Occ=0.000000D+00 E= 8.835533D-02
MO Center= 3.6D-01, -4.1D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.112697 2 C s 46 -4.659540 2 C pz
101 -3.732419 4 N s 14 -3.688865 1 N s
44 -2.691759 2 C px 72 1.956793 3 O s
130 -1.825477 6 H s 140 -1.819453 7 H s
102 1.300646 4 N px 15 -1.086036 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136694D-01
MO Center= -5.0D-01, 9.0D-02, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.279043 2 C s 101 1.781686 4 N s
149 -1.761841 8 H s 119 -1.555278 5 H s
43 1.525115 2 C s 120 -1.438786 5 H s
44 -1.360396 2 C px 72 -1.320978 3 O s
10 1.176065 1 N s 97 1.180871 4 N s
Vector 26 Occ=0.000000D+00 E= 1.141788D-01
MO Center= -6.4D-02, -7.5D-03, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.040516 2 C px 14 5.907305 1 N s
101 -5.335086 4 N s 46 -3.896446 2 C pz
150 -3.713788 8 H s 120 3.371757 5 H s
104 -1.043787 4 N pz 119 -0.848969 5 H s
15 0.829575 1 N px 129 -0.820123 6 H s
Vector 27 Occ=0.000000D+00 E= 1.252016D-01
MO Center= -3.2D-01, 1.4D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.988579 4 N s 14 2.587416 1 N s
43 -2.019583 2 C s 16 1.455967 1 N py
39 -1.458501 2 C s 103 -1.426059 4 N py
46 1.277201 2 C pz 139 -0.832227 7 H s
120 -0.820167 5 H s 129 -0.711685 6 H s
Vector 28 Occ=0.000000D+00 E= 1.341867D-01
MO Center= 2.6D-01, 1.2D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.691311 4 N pz 43 -2.285861 2 C s
14 -2.023549 1 N s 39 -1.925551 2 C s
44 -1.806844 2 C px 150 1.613198 8 H s
101 -1.560605 4 N s 97 1.401329 4 N s
140 1.370330 7 H s 15 1.264946 1 N px
Vector 29 Occ=0.000000D+00 E= 1.349003D-01
MO Center= -1.1D+00, 9.4D-02, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.649064 1 N pz 102 -2.200273 4 N px
46 -1.938542 2 C pz 15 1.601925 1 N px
101 -1.544650 4 N s 43 -1.515929 2 C s
129 1.518427 6 H s 44 1.472102 2 C px
149 1.441675 8 H s 130 1.406538 6 H s
Vector 30 Occ=0.000000D+00 E= 1.468812D-01
MO Center= -6.7D-01, 1.5D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.621109 4 N px 130 2.358294 6 H s
15 2.302636 1 N px 140 -2.195505 7 H s
101 1.758183 4 N s 14 -1.746478 1 N s
17 -1.723648 1 N pz 44 -1.511842 2 C px
119 1.039689 5 H s 104 -0.996515 4 N pz
Vector 31 Occ=0.000000D+00 E= 1.563894D-01
MO Center= -2.8D-01, 9.7D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.236165 8 H s 120 2.175610 5 H s
140 -2.022169 7 H s 130 -1.903015 6 H s
72 1.343146 3 O s 17 -1.223945 1 N pz
104 -1.126601 4 N pz 14 -0.979480 1 N s
149 -0.981373 8 H s 10 0.961184 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726696D-01
MO Center= -3.9D-01, 1.1D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.079885 6 H s 140 3.028891 7 H s
120 2.854050 5 H s 150 -2.811799 8 H s
102 1.761496 4 N px 17 -1.643576 1 N pz
14 1.225442 1 N s 101 -1.135724 4 N s
97 0.834164 4 N s 129 0.837689 6 H s
Vector 33 Occ=0.000000D+00 E= 1.935545D-01
MO Center= -1.8D-01, 1.4D-02, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.723873 4 N s 14 5.533639 1 N s
129 -3.786953 6 H s 139 3.719246 7 H s
17 -2.792466 1 N pz 102 2.561984 4 N px
16 2.488401 1 N py 45 -2.162660 2 C py
103 2.082068 4 N py 130 -1.547665 6 H s
Vector 34 Occ=0.000000D+00 E= 2.052098D-01
MO Center= -1.9D-01, -3.4D-02, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.757610 1 N pz 43 -3.548051 2 C s
139 3.252531 7 H s 129 3.012424 6 H s
119 -2.804646 5 H s 104 2.762871 4 N pz
102 2.353495 4 N px 149 -2.020968 8 H s
39 -1.732640 2 C s 14 1.348602 1 N s
Vector 35 Occ=0.000000D+00 E= 2.121087D-01
MO Center= -7.2D-02, 1.9D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.382562 8 H s 119 -3.901923 5 H s
102 -3.850829 4 N px 17 2.859047 1 N pz
15 -1.562426 1 N px 101 -1.536903 4 N s
150 1.501649 8 H s 120 -1.388082 5 H s
14 1.304151 1 N s 10 1.263497 1 N s
Vector 36 Occ=0.000000D+00 E= 2.406847D-01
MO Center= -1.1D-01, 6.2D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.847770 2 C s 101 -13.496837 4 N s
14 -13.085844 1 N s 39 5.705369 2 C s
46 -3.402288 2 C pz 129 2.719822 6 H s
139 2.565151 7 H s 15 -2.101396 1 N px
149 1.941612 8 H s 119 1.870496 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489655D-01
MO Center= 1.1D-01, -2.4D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.572678 1 N s 101 -9.808553 4 N s
44 5.174532 2 C px 15 4.367427 1 N px
104 -3.915049 4 N pz 46 -2.737309 2 C pz
120 2.137726 5 H s 10 -2.118225 1 N s
150 -2.086811 8 H s 97 2.035622 4 N s
Vector 38 Occ=0.000000D+00 E= 2.636326D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.388604 2 C s 72 -4.770955 3 O s
43 4.695218 2 C s 75 4.025195 3 O pz
46 -3.908456 2 C pz 17 2.770990 1 N pz
101 -2.497948 4 N s 73 2.339757 3 O px
102 2.291202 4 N px 44 -2.037666 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838655D-01
MO Center= 5.8D-01, -6.1D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.632365 2 C py 74 -2.413666 3 O py
17 -1.574606 1 N pz 102 1.484693 4 N px
119 1.131443 5 H s 149 -1.048268 8 H s
103 -0.908258 4 N py 139 0.769134 7 H s
16 -0.763759 1 N py 101 -0.767464 4 N s
Vector 40 Occ=0.000000D+00 E= 2.898034D-01
MO Center= -1.6D-01, 5.8D-02, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.928964 1 N s 39 -4.921997 2 C s
101 4.894962 4 N s 46 2.138279 2 C pz
97 1.555364 4 N s 10 1.543579 1 N s
129 -1.472787 6 H s 149 -1.353485 8 H s
139 -1.305870 7 H s 119 -1.250013 5 H s
Vector 41 Occ=0.000000D+00 E= 3.231940D-01
MO Center= 5.2D-01, -6.9D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.252870 1 N s 101 -10.454034 4 N s
44 8.246558 2 C px 46 -4.424552 2 C pz
73 -2.720854 3 O px 150 -2.602513 8 H s
120 2.514522 5 H s 40 2.339102 2 C px
119 -2.223144 5 H s 149 1.995524 8 H s
Vector 42 Occ=0.000000D+00 E= 3.254621D-01
MO Center= 3.1D-01, -4.7D-02, 6.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.586882 3 O s 101 -6.325541 4 N s
14 -5.461859 1 N s 43 5.331037 2 C s
46 -4.101792 2 C pz 104 -2.141172 4 N pz
149 2.080301 8 H s 68 -1.914898 3 O s
44 -1.892375 2 C px 39 -1.841350 2 C s
Vector 43 Occ=0.000000D+00 E= 3.913641D-01
MO Center= -4.7D-02, 2.9D-02, -9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.249414 4 N s 14 2.165772 1 N s
44 1.893311 2 C px 139 1.575359 7 H s
129 -1.483085 6 H s 40 -1.193795 2 C px
46 -1.183361 2 C pz 100 0.994424 4 N pz
140 -0.893651 7 H s 130 0.865538 6 H s
Vector 44 Occ=0.000000D+00 E= 4.193429D-01
MO Center= 7.0D-02, 2.4D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.224860 3 O s 42 -3.238464 2 C pz
149 -2.624675 8 H s 119 -2.560651 5 H s
46 -2.348747 2 C pz 14 -2.104281 1 N s
101 -2.100940 4 N s 139 2.050781 7 H s
129 2.027864 6 H s 102 1.886356 4 N px
Vector 45 Occ=0.000000D+00 E= 4.930189D-01
MO Center= -1.2D+00, 2.0D-01, -6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.303206 2 C s 129 -3.210068 6 H s
43 3.002212 2 C s 15 -2.732885 1 N px
44 -2.209464 2 C px 35 -1.961118 2 C s
14 -1.934893 1 N s 139 1.895010 7 H s
119 -1.814638 5 H s 40 -1.633272 2 C px
Vector 46 Occ=0.000000D+00 E= 4.941484D-01
MO Center= 5.9D-01, -1.7D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.224460 2 C s 43 4.564366 2 C s
35 -3.031756 2 C s 139 -2.699290 7 H s
104 -2.458863 4 N pz 101 -2.394465 4 N s
72 -2.286560 3 O s 14 -1.986142 1 N s
56 -1.692516 2 C dyy 149 -1.674710 8 H s
Vector 47 Occ=0.000000D+00 E= 5.414325D-01
MO Center= -4.0D-01, 5.2D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.939608 2 C s 14 -9.785249 1 N s
101 -9.412125 4 N s 43 8.456764 2 C s
35 -4.781160 2 C s 10 -4.515767 1 N s
97 -4.489424 4 N s 119 3.015174 5 H s
149 3.027141 8 H s 42 -2.712757 2 C pz
center of mass
--------------
x = 0.03550809 y = 0.04582625 z = 0.07452136
moments of inertia (a.u.)
------------------
164.306161136513 -4.912777546976 5.980416745556
-4.912777546976 330.985847466171 19.310304664725
5.980416745556 19.310304664725 173.634716048559
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.771484 -0.152189 -0.152189 -0.467106
1 0 1 0 0.157985 -0.815344 -0.815344 1.788673
1 0 0 1 -1.361441 -0.469771 -0.469771 -0.421898
2 2 0 0 -14.621078 -58.047030 -58.047030 101.472983
2 1 1 0 -1.504739 -1.355171 -1.355171 1.205603
2 1 0 1 -2.563941 2.465340 2.465340 -7.494620
2 0 2 0 -19.588569 -10.818124 -10.818124 2.047679
2 0 1 1 0.707054 5.289689 5.289689 -9.872324
2 0 0 2 -17.169841 -54.550063 -54.550063 91.930284
Line search:
step= 1.00 grad=-3.4D-05 hess= 9.0D-06 energy= -225.359109 mode=downhill
new step= 1.88 predicted energy= -225.359116
--------
Step 18
--------
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 -1.31836012 -0.05197558 0.04324719
2 C 6.0000 0.06298323 0.01420218 0.11440517
3 O 8.0000 0.66867790 -0.09378211 1.16292550
4 N 7.0000 0.69880790 0.22337395 -1.09668296
5 H 1.0000 -1.77264310 0.07134749 0.93073577
6 H 1.0000 -1.78609047 0.36567572 -0.74368967
7 H 1.0000 0.23133720 -0.03155877 -1.95424316
8 H 1.0000 1.68725772 0.03209987 -1.07725910
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6934404404
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4718298446 1.8373977682 -0.4321264237
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2460.9
Time prior to 1st pass: 2460.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591053004 -3.49D+02 5.78D-05 8.05D-05 2472.0
d= 0,ls=0.0,diis 2 -225.3591156085 -1.03D-05 1.23D-05 3.45D-06 2483.1
d= 0,ls=0.0,diis 3 -225.3591154206 1.88D-07 6.40D-06 5.69D-06 2494.2
Total DFT energy = -225.359115420567
One electron energy = -551.275388330887
Coulomb energy = 231.606520554541
Exchange-Corr. energy = -29.383688084659
Nuclear repulsion energy = 123.693440440438
Numeric. integr. density = 32.000002275424
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030678D+01
MO Center= 6.3D-02, 1.4D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054682D+00
MO Center= 3.2D-01, -3.0D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405370 3 O s 35 0.272123 2 C s
68 0.253405 3 O s
Vector 6 Occ=2.000000D+00 E=-9.296481D-01
MO Center= -1.1D-01, 4.8D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298787 1 N s 93 0.297309 4 N s
64 -0.279287 3 O s 68 -0.196141 3 O s
Vector 7 Occ=2.000000D+00 E=-8.908926D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.359476 4 N s 6 0.357606 1 N s
97 -0.183018 4 N s 10 0.181711 1 N s
Vector 8 Occ=2.000000D+00 E=-6.224671D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320477 2 C s 7 0.191352 1 N px
96 0.151292 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.599513D-01
MO Center= -3.3D-01, 8.1D-02, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209386 4 N pz 36 0.175635 2 C px
7 -0.162568 1 N px 128 0.156361 6 H s
138 -0.150662 7 H s
Vector 10 Occ=2.000000D+00 E=-5.473662D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.208141 1 N pz 94 0.168894 4 N px
Vector 11 Occ=2.000000D+00 E=-4.803038D-01
MO Center= -2.0D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236122 4 N px 9 -0.184408 1 N pz
148 0.176374 8 H s 118 -0.175096 5 H s
90 0.164256 4 N px 7 0.150602 1 N px
Vector 12 Occ=2.000000D+00 E=-4.344430D-01
MO Center= 7.0D-02, 1.8D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246632 2 C py 66 0.192835 3 O py
33 0.166038 2 C py 95 0.160899 4 N py
70 0.159059 3 O py 8 0.154238 1 N py
Vector 13 Occ=2.000000D+00 E=-4.247382D-01
MO Center= 5.6D-01, -7.8D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310161 3 O s 67 0.284590 3 O pz
64 0.228254 3 O s 63 0.203819 3 O pz
38 -0.191211 2 C pz 71 0.183964 3 O pz
65 0.166031 3 O px
Vector 14 Occ=2.000000D+00 E=-2.907733D-01
MO Center= -2.8D-01, 9.2D-02, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.297736 4 N py 8 0.282420 1 N py
99 -0.273104 4 N py 12 0.256688 1 N py
91 -0.201519 4 N py 4 0.191282 1 N py
Vector 15 Occ=2.000000D+00 E=-2.872043D-01
MO Center= 2.5D-01, -3.3D-02, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301084 3 O py 70 0.262963 3 O py
62 0.205838 3 O py 8 -0.170623 1 N py
65 0.165817 3 O px 12 -0.154527 1 N py
69 0.150597 3 O px
Vector 16 Occ=2.000000D+00 E=-2.711386D-01
MO Center= 4.2D-01, -4.7D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311877 3 O px 69 0.278966 3 O px
61 0.215641 3 O px 67 -0.192370 3 O pz
71 -0.171801 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.567876D-02
MO Center= -8.7D-01, 1.9D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.849507 7 H s 130 -0.832692 6 H s
43 0.815309 2 C s 101 0.415309 4 N s
14 0.405090 1 N s 150 -0.324019 8 H s
120 -0.316429 5 H s 97 0.296752 4 N s
10 0.292765 1 N s 139 -0.272673 7 H s
Vector 18 Occ=0.000000D+00 E= 2.436798D-03
MO Center= -5.8D-01, 1.5D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.155524 5 H s 150 -1.136971 8 H s
130 1.112862 6 H s 140 -1.107432 7 H s
44 1.050753 2 C px 46 -0.606471 2 C pz
15 0.465702 1 N px 104 -0.400645 4 N pz
129 0.257474 6 H s 139 -0.255501 7 H s
Vector 19 Occ=0.000000D+00 E= 2.128246D-02
MO Center= -1.7D-01, 1.0D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.684263 8 H s 120 1.583271 5 H s
140 -1.452719 7 H s 130 -1.415945 6 H s
43 1.064224 2 C s 14 -0.715276 1 N s
101 -0.691743 4 N s 17 -0.524157 1 N pz
104 -0.478270 4 N pz 39 0.454952 2 C s
Vector 20 Occ=0.000000D+00 E= 3.237519D-02
MO Center= -9.5D-02, 2.5D-02, 6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.216347 5 H s 150 -1.060502 8 H s
130 -0.855380 6 H s 140 0.755788 7 H s
41 0.578624 2 C py 17 -0.459746 1 N pz
129 -0.400384 6 H s 139 0.387889 7 H s
37 0.320779 2 C py 102 0.301854 4 N px
Vector 21 Occ=0.000000D+00 E= 4.492700D-02
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.676313 6 H s 140 -2.649516 7 H s
150 1.964418 8 H s 120 -1.948784 5 H s
102 -0.794247 4 N px 17 0.749346 1 N pz
101 0.707675 4 N s 14 -0.680402 1 N s
119 -0.391305 5 H s 149 0.388005 8 H s
Vector 22 Occ=0.000000D+00 E= 6.583747D-02
MO Center= 7.7D-02, -1.4D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.916380 2 C s 14 -2.406390 1 N s
72 -2.351834 3 O s 101 -2.340575 4 N s
120 -1.188217 5 H s 150 -1.099143 8 H s
39 0.853048 2 C s 140 -0.550386 7 H s
97 0.546569 4 N s 10 0.533014 1 N s
Vector 23 Occ=0.000000D+00 E= 6.914785D-02
MO Center= 2.0D-02, 1.7D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.964787 2 C py 101 -0.813688 4 N s
104 -0.662436 4 N pz 44 0.594922 2 C px
150 -0.586678 8 H s 15 0.553767 1 N px
74 -0.528229 3 O py 43 0.504263 2 C s
14 0.473546 1 N s 16 -0.471464 1 N py
Vector 24 Occ=0.000000D+00 E= 8.835118D-02
MO Center= 3.6D-01, -4.2D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.117900 2 C s 46 -4.665474 2 C pz
101 -3.742523 4 N s 14 -3.683751 1 N s
44 -2.682375 2 C px 72 1.955513 3 O s
130 -1.826149 6 H s 140 -1.822238 7 H s
102 1.296105 4 N px 15 -1.086132 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136107D-01
MO Center= -3.5D-01, 4.5D-02, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.462559 4 N s 44 -2.259796 2 C px
39 2.201264 2 C s 120 -1.874636 5 H s
149 -1.751827 8 H s 46 1.510520 2 C pz
43 1.498579 2 C s 119 -1.440038 5 H s
14 -1.296357 1 N s 72 -1.275077 3 O s
Vector 26 Occ=0.000000D+00 E= 1.141622D-01
MO Center= -2.1D-01, 3.6D-02, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.798234 2 C px 14 5.805852 1 N s
101 -5.034750 4 N s 46 -3.708263 2 C pz
150 -3.680593 8 H s 120 3.146327 5 H s
119 -1.045432 5 H s 104 -1.022039 4 N pz
129 -0.942251 6 H s 15 0.704983 1 N px
Vector 27 Occ=0.000000D+00 E= 1.251195D-01
MO Center= -3.2D-01, 1.5D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.042991 4 N s 14 2.564202 1 N s
43 -2.025295 2 C s 39 -1.473946 2 C s
16 1.448135 1 N py 103 -1.436352 4 N py
46 1.291675 2 C pz 139 -0.835677 7 H s
120 -0.830617 5 H s 129 -0.705234 6 H s
Vector 28 Occ=0.000000D+00 E= 1.342212D-01
MO Center= 3.3D-01, 1.2D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.737634 4 N pz 43 -2.094341 2 C s
44 -1.987665 2 C px 14 -1.886912 1 N s
39 -1.752696 2 C s 17 -1.549162 1 N pz
150 1.518431 8 H s 140 1.461747 7 H s
97 1.402751 4 N s 101 -1.324643 4 N s
Vector 29 Occ=0.000000D+00 E= 1.348093D-01
MO Center= -1.1D+00, 9.7D-02, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.465443 1 N pz 102 -2.102181 4 N px
46 -1.986562 2 C pz 43 -1.779863 2 C s
15 1.761977 1 N px 101 -1.764655 4 N s
39 -1.535184 2 C s 129 1.447706 6 H s
120 1.399510 5 H s 149 1.397661 8 H s
Vector 30 Occ=0.000000D+00 E= 1.469317D-01
MO Center= -6.8D-01, 1.5D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.631006 4 N px 130 2.350125 6 H s
15 2.294710 1 N px 140 -2.191417 7 H s
101 1.768889 4 N s 14 -1.745782 1 N s
17 -1.740031 1 N pz 44 -1.525544 2 C px
119 1.035873 5 H s 149 -1.006185 8 H s
Vector 31 Occ=0.000000D+00 E= 1.564731D-01
MO Center= -2.3D-01, 9.0D-02, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.273254 8 H s 120 2.139345 5 H s
140 -2.050184 7 H s 130 -1.871109 6 H s
72 1.335073 3 O s 17 -1.195905 1 N pz
104 -1.121221 4 N pz 149 -0.987180 8 H s
10 0.970141 1 N s 14 -0.972619 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726857D-01
MO Center= -4.3D-01, 1.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.109255 6 H s 140 2.971822 7 H s
120 2.892448 5 H s 150 -2.774972 8 H s
102 1.714595 4 N px 17 -1.687007 1 N pz
14 1.171364 1 N s 101 -1.158273 4 N s
139 -0.862663 7 H s 97 0.851404 4 N s
Vector 33 Occ=0.000000D+00 E= 1.934183D-01
MO Center= -1.6D-01, 3.2D-02, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.702896 4 N s 14 5.541032 1 N s
139 3.751746 7 H s 129 -3.723814 6 H s
17 -2.730058 1 N pz 102 2.614080 4 N px
16 2.496928 1 N py 45 -2.179096 2 C py
103 2.103689 4 N py 130 -1.520435 6 H s
Vector 34 Occ=0.000000D+00 E= 2.050585D-01
MO Center= -1.8D-01, -1.3D-02, -2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.724058 1 N pz 43 -3.597589 2 C s
139 3.172777 7 H s 129 3.111116 6 H s
104 2.754521 4 N pz 119 -2.704119 5 H s
102 2.414522 4 N px 149 -2.138529 8 H s
39 -1.727863 2 C s 14 1.226327 1 N s
Vector 35 Occ=0.000000D+00 E= 2.121643D-01
MO Center= -1.0D-01, 1.5D-01, -2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.300803 8 H s 119 -4.002534 5 H s
102 -3.750549 4 N px 17 2.942948 1 N pz
101 -1.528187 4 N s 15 -1.507981 1 N px
150 1.495033 8 H s 14 1.481358 1 N s
120 -1.396446 5 H s 10 1.235792 1 N s
Vector 36 Occ=0.000000D+00 E= 2.407630D-01
MO Center= -1.2D-01, 6.4D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.853549 2 C s 101 -13.442070 4 N s
14 -13.129759 1 N s 39 5.708093 2 C s
46 -3.376837 2 C pz 129 2.721755 6 H s
139 2.566376 7 H s 15 -2.134073 1 N px
149 1.962515 8 H s 119 1.851002 5 H s
Vector 37 Occ=0.000000D+00 E= 2.488981D-01
MO Center= 1.2D-01, -1.7D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.506931 1 N s 101 -9.869007 4 N s
44 5.164392 2 C px 15 4.359777 1 N px
104 -3.914887 4 N pz 46 -2.752136 2 C pz
120 2.139412 5 H s 10 -2.118358 1 N s
150 -2.100690 8 H s 97 2.043601 4 N s
Vector 38 Occ=0.000000D+00 E= 2.633906D-01
MO Center= 7.1D-01, -1.1D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.398631 2 C s 72 -4.793866 3 O s
43 4.647066 2 C s 75 4.021661 3 O pz
46 -3.875466 2 C pz 17 2.790998 1 N pz
101 -2.438563 4 N s 73 2.348498 3 O px
102 2.238313 4 N px 44 -2.022850 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838270D-01
MO Center= 5.8D-01, -5.1D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.635882 2 C py 74 -2.414928 3 O py
17 -1.563992 1 N pz 102 1.480507 4 N px
119 1.139923 5 H s 149 -1.029060 8 H s
103 -0.902190 4 N py 101 -0.851365 4 N s
139 0.777344 7 H s 16 -0.763714 1 N py
Vector 40 Occ=0.000000D+00 E= 2.897528D-01
MO Center= -1.7D-01, 5.7D-02, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.955816 1 N s 39 -4.920651 2 C s
101 4.871354 4 N s 46 2.115170 2 C pz
10 1.551196 1 N s 97 1.549766 4 N s
129 -1.481349 6 H s 149 -1.353541 8 H s
139 -1.303538 7 H s 119 -1.254929 5 H s
Vector 41 Occ=0.000000D+00 E= 3.231379D-01
MO Center= 4.5D-01, -7.8D-02, 8.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.888329 1 N s 101 -10.838302 4 N s
44 8.118423 2 C px 46 -4.666945 2 C pz
73 -2.757613 3 O px 120 2.562643 5 H s
150 -2.552137 8 H s 40 2.317417 2 C px
119 -2.128935 5 H s 149 2.125001 8 H s
Vector 42 Occ=0.000000D+00 E= 3.252374D-01
MO Center= 3.9D-01, -4.0D-02, 6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.575679 3 O s 14 -6.120097 1 N s
101 -5.775288 4 N s 43 5.388008 2 C s
46 -3.876873 2 C pz 44 -2.386303 2 C px
104 -2.060300 4 N pz 149 1.938762 8 H s
68 -1.915356 3 O s 119 1.857876 5 H s
Vector 43 Occ=0.000000D+00 E= 3.911466D-01
MO Center= -4.4D-02, 2.9D-02, -9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.245176 4 N s 14 2.178755 1 N s
44 1.907745 2 C px 139 1.546368 7 H s
129 -1.478952 6 H s 40 -1.189234 2 C px
46 -1.190096 2 C pz 100 0.994198 4 N pz
140 -0.901122 7 H s 130 0.861203 6 H s
Vector 44 Occ=0.000000D+00 E= 4.194903D-01
MO Center= 6.7D-02, 2.4D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.226803 3 O s 42 -3.238762 2 C pz
149 -2.599961 8 H s 119 -2.578356 5 H s
46 -2.337761 2 C pz 14 -2.106873 1 N s
101 -2.086055 4 N s 129 2.037352 6 H s
139 2.026657 7 H s 40 -1.847719 2 C px
Vector 45 Occ=0.000000D+00 E= 4.930232D-01
MO Center= -9.8D-01, 1.7D-01, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.519841 2 C s 129 -3.278235 6 H s
15 -2.566774 1 N px 139 2.454522 7 H s
44 -2.366942 2 C px 43 1.861463 2 C s
40 -1.802178 2 C px 119 -1.764453 5 H s
104 1.536869 4 N pz 14 -1.403672 1 N s
Vector 46 Occ=0.000000D+00 E= 4.937382D-01
MO Center= 3.2D-01, 1.2D-02, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.615762 2 C s 43 5.152124 2 C s
35 -3.408164 2 C s 101 -2.616632 4 N s
72 -2.558966 3 O s 14 -2.388145 1 N s
139 -2.201840 7 H s 104 -2.164720 4 N pz
56 -1.900451 2 C dyy 58 -1.833128 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.413619D-01
MO Center= -3.9D-01, 5.1D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.913709 2 C s 14 -9.769851 1 N s
101 -9.410503 4 N s 43 8.435346 2 C s
35 -4.776751 2 C s 10 -4.518071 1 N s
97 -4.483503 4 N s 149 3.051535 8 H s
119 3.008909 5 H s 42 -2.703275 2 C pz
center of mass
--------------
x = 0.03533885 y = 0.04757911 z = 0.07415387
moments of inertia (a.u.)
------------------
164.256156030393 -4.950537356827 5.931752686286
-4.950537356827 330.940628705316 19.376253894853
5.931752686286 19.376253894853 173.708782575622
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.769211 -0.148690 -0.148690 -0.471830
1 0 1 0 0.151986 -0.842706 -0.842706 1.837398
1 0 0 1 -1.357435 -0.462654 -0.462654 -0.432126
2 2 0 0 -14.629082 -58.056547 -58.056547 101.484012
2 1 1 0 -1.506824 -1.366331 -1.366331 1.225837
2 1 0 1 -2.560291 2.452967 2.452967 -7.466226
2 0 2 0 -19.586977 -10.830147 -10.830147 2.073318
2 0 1 1 0.712560 5.305278 5.305278 -9.897996
2 0 0 2 -17.175922 -54.527348 -54.527348 91.878774
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.491339 -0.098220 0.081725 -0.002202 0.000804 0.002263
2 C 0.119021 0.026838 0.216194 0.001145 -0.000951 0.000556
3 O 1.263618 -0.177222 2.197611 -0.000548 0.000189 -0.000263
4 N 1.320555 0.422116 -2.072430 0.000785 0.000651 0.002508
5 H -3.349810 0.134827 1.758836 0.000937 0.000247 -0.000980
6 H -3.375222 0.691027 -1.405370 0.000099 -0.000961 -0.000785
7 H 0.437164 -0.059637 -3.692984 -0.001046 0.000180 -0.002938
8 H 3.188455 0.060660 -2.035725 0.000830 -0.000159 -0.000361
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.96 |
----------------------------------------
| WALL | 0.04 | 32.94 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -225.35911542 -3.2D-05 0.00294 0.00121 0.00556 0.01490 2536.4
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2533.7
Time prior to 1st pass: 2533.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591288085 -3.49D+02 6.51D-05 1.09D-04 2544.9
d= 0,ls=0.0,diis 2 -225.3591416382 -1.28D-05 2.05D-05 1.35D-05 2556.2
d= 0,ls=0.0,diis 3 -225.3591410275 6.11D-07 1.15D-05 2.02D-05 2567.2
d= 0,ls=0.0,diis 4 -225.3591430378 -2.01D-06 2.73D-06 1.69D-07 2578.3
d= 0,ls=0.0,diis 5 -225.3591430458 -8.01D-09 1.02D-06 1.05D-07 2589.3
Total DFT energy = -225.359143045804
One electron energy = -551.281991652943
Coulomb energy = 231.611037696255
Exchange-Corr. energy = -29.383444097615
Nuclear repulsion energy = 123.695255008499
Numeric. integr. density = 32.000002166226
Total iterative time = 55.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030678D+01
MO Center= 6.3D-02, 1.6D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565286 2 C s 31 0.453175 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054313D+00
MO Center= 3.2D-01, -2.9D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404593 3 O s 35 0.272415 2 C s
68 0.253007 3 O s
Vector 6 Occ=2.000000D+00 E=-9.297336D-01
MO Center= -1.0D-01, 4.8D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297342 1 N s 93 0.297740 4 N s
64 -0.280564 3 O s 68 -0.197001 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909722D-01
MO Center= -2.7D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358340 1 N s 93 -0.358801 4 N s
97 -0.182966 4 N s 10 0.181634 1 N s
Vector 8 Occ=2.000000D+00 E=-6.226787D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320340 2 C s 7 0.191368 1 N px
96 0.151725 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.601007D-01
MO Center= -2.9D-01, 8.2D-02, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.213506 4 N pz 36 0.176169 2 C px
7 -0.162217 1 N px 138 -0.155225 7 H s
128 0.151588 6 H s
Vector 10 Occ=2.000000D+00 E=-5.472736D-01
MO Center= -2.9D-01, 7.9D-02, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.210916 1 N pz 94 0.169737 4 N px
5 0.150040 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.801485D-01
MO Center= -2.2D-01, 7.0D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.235045 4 N px 9 -0.186077 1 N pz
118 -0.176137 5 H s 148 0.175528 8 H s
90 0.163540 4 N px 7 0.150736 1 N px
Vector 12 Occ=2.000000D+00 E=-4.344465D-01
MO Center= 6.6D-02, 1.7D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246637 2 C py 66 0.192580 3 O py
33 0.166019 2 C py 95 0.160902 4 N py
70 0.158810 3 O py 8 0.155281 1 N py
Vector 13 Occ=2.000000D+00 E=-4.245272D-01
MO Center= 5.6D-01, -7.7D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310236 3 O s 67 0.284905 3 O pz
64 0.228276 3 O s 63 0.203995 3 O pz
38 -0.190771 2 C pz 71 0.184305 3 O pz
65 0.165898 3 O px
Vector 14 Occ=2.000000D+00 E=-2.908573D-01
MO Center= -3.2D-01, 8.0D-02, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.292183 4 N py 8 0.288230 1 N py
99 -0.267751 4 N py 12 0.261818 1 N py
91 -0.197697 4 N py 4 0.195274 1 N py
Vector 15 Occ=2.000000D+00 E=-2.871237D-01
MO Center= 2.9D-01, -2.4D-02, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301647 3 O py 70 0.263462 3 O py
62 0.206237 3 O py 65 0.166040 3 O px
8 -0.159797 1 N py 95 -0.159438 4 N py
69 0.150922 3 O px 99 -0.151117 4 N py
Vector 16 Occ=2.000000D+00 E=-2.709337D-01
MO Center= 4.2D-01, -4.6D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311955 3 O px 69 0.279097 3 O px
61 0.215708 3 O px 67 -0.193019 3 O pz
71 -0.172395 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.566326D-02
MO Center= -8.9D-01, 2.0D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.839165 6 H s 140 -0.842748 7 H s
43 0.816891 2 C s 101 0.412843 4 N s
14 0.406705 1 N s 120 -0.321461 5 H s
150 -0.320849 8 H s 10 0.294990 1 N s
97 0.294784 4 N s 139 -0.268707 7 H s
Vector 18 Occ=0.000000D+00 E= 2.365510D-03
MO Center= -5.6D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.151520 5 H s 150 -1.135833 8 H s
140 -1.115250 7 H s 130 1.104396 6 H s
44 1.048975 2 C px 46 -0.606401 2 C pz
15 0.464581 1 N px 104 -0.402631 4 N pz
139 -0.257608 7 H s 129 0.256234 6 H s
Vector 19 Occ=0.000000D+00 E= 2.128489D-02
MO Center= -2.1D-01, 1.0D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.666799 8 H s 120 1.601562 5 H s
140 -1.441323 7 H s 130 -1.434037 6 H s
43 1.068564 2 C s 14 -0.708736 1 N s
101 -0.701692 4 N s 17 -0.527903 1 N pz
104 -0.476004 4 N pz 39 0.456047 2 C s
Vector 20 Occ=0.000000D+00 E= 3.220467D-02
MO Center= -6.6D-02, 2.3D-02, 4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.199577 5 H s 150 -1.104113 8 H s
130 -0.848476 6 H s 140 0.784314 7 H s
41 0.576591 2 C py 17 -0.455314 1 N pz
129 -0.399855 6 H s 139 0.394936 7 H s
37 0.319898 2 C py 102 0.319317 4 N px
Vector 21 Occ=0.000000D+00 E= 4.494341D-02
MO Center= -4.0D-01, 1.1D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.652379 6 H s 140 -2.659472 7 H s
150 1.957029 8 H s 120 -1.936429 5 H s
102 -0.791304 4 N px 17 0.740452 1 N pz
14 -0.694953 1 N s 101 0.686832 4 N s
119 -0.390832 5 H s 149 0.387412 8 H s
Vector 22 Occ=0.000000D+00 E= 6.580358D-02
MO Center= 6.4D-02, -4.8D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.934631 2 C s 14 -2.390137 1 N s
101 -2.370077 4 N s 72 -2.352889 3 O s
120 -1.152519 5 H s 150 -1.132233 8 H s
39 0.855217 2 C s 10 0.542778 1 N s
97 0.543123 4 N s 42 0.527764 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.915435D-02
MO Center= 2.6D-02, 5.0D-02, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.967699 2 C py 101 -0.680749 4 N s
104 -0.642325 4 N pz 14 0.589807 1 N s
44 0.590200 2 C px 15 0.575178 1 N px
150 -0.540719 8 H s 74 -0.526399 3 O py
120 0.507658 5 H s 16 -0.469542 1 N py
Vector 24 Occ=0.000000D+00 E= 8.838845D-02
MO Center= 3.6D-01, -3.9D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.120188 2 C s 46 -4.663478 2 C pz
101 -3.730525 4 N s 14 -3.699881 1 N s
44 -2.697468 2 C px 72 1.959648 3 O s
130 -1.832542 6 H s 140 -1.826509 7 H s
102 1.295338 4 N px 15 -1.088347 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137853D-01
MO Center= -7.0D-01, 1.5D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.315017 2 C s 149 -1.718085 8 H s
119 -1.701867 5 H s 43 1.523373 2 C s
72 -1.353617 3 O s 10 1.209113 1 N s
97 1.205137 4 N s 102 1.092029 4 N px
129 -1.070341 6 H s 139 -1.061330 7 H s
Vector 26 Occ=0.000000D+00 E= 1.141072D-01
MO Center= 1.3D-01, -5.7D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.151247 2 C px 14 5.869214 1 N s
101 -5.624987 4 N s 46 -4.025917 2 C pz
150 -3.638865 8 H s 120 3.599459 5 H s
104 -1.011029 4 N pz 15 0.982665 1 N px
73 -0.760930 3 O px 129 -0.621910 6 H s
Vector 27 Occ=0.000000D+00 E= 1.250149D-01
MO Center= -3.1D-01, 1.3D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.973252 4 N s 14 2.659805 1 N s
43 -2.014517 2 C s 16 1.456447 1 N py
39 -1.461098 2 C s 103 -1.429292 4 N py
46 1.244052 2 C pz 139 -0.822242 7 H s
120 -0.791041 5 H s 129 -0.728378 6 H s
Vector 28 Occ=0.000000D+00 E= 1.342700D-01
MO Center= 3.4D-01, 1.2D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.752863 4 N pz 44 -2.083717 2 C px
43 -2.002006 2 C s 14 -1.855729 1 N s
39 -1.694678 2 C s 17 -1.665215 1 N pz
140 1.489185 7 H s 150 1.487658 8 H s
97 1.383919 4 N s 119 1.318284 5 H s
Vector 29 Occ=0.000000D+00 E= 1.348026D-01
MO Center= -1.2D+00, 9.7D-02, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.368988 1 N pz 102 -2.041849 4 N px
46 -1.964637 2 C pz 43 -1.911607 2 C s
15 1.834464 1 N px 101 -1.766818 4 N s
39 -1.631616 2 C s 120 1.455973 5 H s
129 1.406347 6 H s 130 1.377787 6 H s
Vector 30 Occ=0.000000D+00 E= 1.468841D-01
MO Center= -6.4D-01, 1.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.657342 4 N px 130 2.309472 6 H s
15 2.279298 1 N px 140 -2.186557 7 H s
17 -1.785395 1 N pz 101 1.753464 4 N s
14 -1.744020 1 N s 44 -1.547276 2 C px
119 1.056546 5 H s 149 -1.003181 8 H s
Vector 31 Occ=0.000000D+00 E= 1.563060D-01
MO Center= -3.2D-01, 1.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.207606 5 H s 150 2.208681 8 H s
140 -1.979598 7 H s 130 -1.948895 6 H s
72 1.341150 3 O s 17 -1.210956 1 N pz
104 -1.110280 4 N pz 149 -0.965667 8 H s
14 -0.949085 1 N s 10 0.941058 1 N s
Vector 32 Occ=0.000000D+00 E= 1.725970D-01
MO Center= -3.5D-01, 1.1D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.056103 7 H s 130 -3.038431 6 H s
150 -2.837124 8 H s 120 2.812338 5 H s
102 1.756242 4 N px 17 -1.580230 1 N pz
14 1.238637 1 N s 101 -1.115742 4 N s
129 0.864903 6 H s 10 -0.839106 1 N s
Vector 33 Occ=0.000000D+00 E= 1.934221D-01
MO Center= -1.7D-01, 1.1D-02, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.716151 4 N s 14 5.544264 1 N s
129 -3.784786 6 H s 139 3.685445 7 H s
17 -2.800517 1 N pz 102 2.561565 4 N px
16 2.523516 1 N py 45 -2.191971 2 C py
103 2.114684 4 N py 130 -1.540546 6 H s
Vector 34 Occ=0.000000D+00 E= 2.049610D-01
MO Center= -1.8D-01, -1.2D-02, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.711746 1 N pz 43 -3.626860 2 C s
139 3.290806 7 H s 129 2.997102 6 H s
104 2.772911 4 N pz 119 -2.727703 5 H s
102 2.407901 4 N px 149 -2.072941 8 H s
39 -1.720341 2 C s 14 1.418882 1 N s
Vector 35 Occ=0.000000D+00 E= 2.122795D-01
MO Center= -8.4D-02, 1.7D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.367460 8 H s 119 -3.942767 5 H s
102 -3.785955 4 N px 17 2.908095 1 N pz
101 -1.662218 4 N s 15 -1.531411 1 N px
150 1.487510 8 H s 14 1.428018 1 N s
120 -1.399285 5 H s 10 1.233765 1 N s
Vector 36 Occ=0.000000D+00 E= 2.407248D-01
MO Center= -1.2D-01, 5.9D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850014 2 C s 101 -13.470428 4 N s
14 -13.101259 1 N s 39 5.718035 2 C s
46 -3.391721 2 C pz 129 2.713986 6 H s
139 2.595186 7 H s 15 -2.103239 1 N px
149 1.923502 8 H s 119 1.878789 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489470D-01
MO Center= 1.2D-01, -1.9D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.521597 1 N s 101 -9.870819 4 N s
44 5.165594 2 C px 15 4.377715 1 N px
104 -3.909965 4 N pz 46 -2.761923 2 C pz
120 2.151608 5 H s 10 -2.120130 1 N s
150 -2.106315 8 H s 97 2.052543 4 N s
Vector 38 Occ=0.000000D+00 E= 2.633530D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.404978 2 C s 72 -4.785533 3 O s
43 4.600155 2 C s 75 4.027839 3 O pz
46 -3.853044 2 C pz 17 2.733917 1 N pz
101 -2.400338 4 N s 73 2.336355 3 O px
102 2.253184 4 N px 44 -2.043510 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838854D-01
MO Center= 5.9D-01, -6.8D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.628751 2 C py 74 -2.411831 3 O py
17 -1.584057 1 N pz 102 1.480960 4 N px
119 1.111871 5 H s 149 -1.056283 8 H s
103 -0.906020 4 N py 130 -0.758117 6 H s
140 0.759263 7 H s 16 -0.748841 1 N py
Vector 40 Occ=0.000000D+00 E= 2.900533D-01
MO Center= -1.6D-01, 6.0D-02, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.927444 1 N s 39 -4.903880 2 C s
101 4.917272 4 N s 46 2.097612 2 C pz
97 1.569565 4 N s 10 1.549287 1 N s
129 -1.442436 6 H s 149 -1.363406 8 H s
139 -1.311198 7 H s 119 -1.270712 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232079D-01
MO Center= 5.5D-01, -6.0D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.397383 1 N s 101 -10.293109 4 N s
44 8.304372 2 C px 46 -4.314759 2 C pz
73 -2.697786 3 O px 150 -2.616062 8 H s
120 2.483612 5 H s 40 2.342784 2 C px
119 -2.274640 5 H s 149 1.957225 8 H s
Vector 42 Occ=0.000000D+00 E= 3.252911D-01
MO Center= 2.8D-01, -5.1D-02, 7.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.533272 3 O s 101 -6.671183 4 N s
43 5.409384 2 C s 14 -5.195980 1 N s
46 -4.275621 2 C pz 104 -2.144322 4 N pz
149 2.110430 8 H s 68 -1.911143 3 O s
39 -1.804709 2 C s 130 -1.729615 6 H s
Vector 43 Occ=0.000000D+00 E= 3.912555D-01
MO Center= -5.1D-02, 3.2D-02, -9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.217385 4 N s 14 2.142258 1 N s
44 1.895950 2 C px 139 1.547242 7 H s
129 -1.467198 6 H s 40 -1.178214 2 C px
46 -1.163763 2 C pz 100 0.989802 4 N pz
140 -0.891905 7 H s 130 0.878169 6 H s
Vector 44 Occ=0.000000D+00 E= 4.194367D-01
MO Center= 7.1D-02, 2.3D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.222908 3 O s 42 -3.220826 2 C pz
149 -2.623630 8 H s 119 -2.555078 5 H s
46 -2.344023 2 C pz 14 -2.091192 1 N s
101 -2.097814 4 N s 139 2.053037 7 H s
129 2.013491 6 H s 102 1.877826 4 N px
Vector 45 Occ=0.000000D+00 E= 4.927112D-01
MO Center= -1.3D+00, 2.0D-01, -5.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.484341 2 C s 129 -3.206174 6 H s
43 3.085638 2 C s 15 -2.731844 1 N px
44 -2.190628 2 C px 35 -2.014449 2 C s
14 -1.978954 1 N s 139 1.830434 7 H s
119 -1.803193 5 H s 40 -1.619981 2 C px
Vector 46 Occ=0.000000D+00 E= 4.941969D-01
MO Center= 6.0D-01, -2.0D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.154300 2 C s 43 4.564143 2 C s
35 -3.014719 2 C s 139 -2.727831 7 H s
104 -2.488047 4 N pz 101 -2.441434 4 N s
72 -2.249447 3 O s 14 -1.992157 1 N s
56 -1.681962 2 C dyy 149 -1.652305 8 H s
Vector 47 Occ=0.000000D+00 E= 5.412852D-01
MO Center= -4.0D-01, 6.3D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.853033 2 C s 14 -9.746187 1 N s
101 -9.432058 4 N s 43 8.421325 2 C s
35 -4.763152 2 C s 10 -4.530666 1 N s
97 -4.505482 4 N s 119 3.048404 5 H s
149 3.045385 8 H s 42 -2.739325 2 C pz
center of mass
--------------
x = 0.03585508 y = 0.04691485 z = 0.07333683
moments of inertia (a.u.)
------------------
164.308323000807 -4.981768976948 5.862679570809
-4.981768976948 330.898733293121 19.270354850026
5.862679570809 19.270354850026 173.577921153615
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.773472 -0.158055 -0.158055 -0.457362
1 0 1 0 0.155672 -0.831566 -0.831566 1.818803
1 0 0 1 -1.356726 -0.450992 -0.450992 -0.454742
2 2 0 0 -14.619443 -58.027867 -58.027867 101.436291
2 1 1 0 -1.507653 -1.373217 -1.373217 1.238781
2 1 0 1 -2.572438 2.433815 2.433815 -7.440068
2 0 2 0 -19.581022 -10.823981 -10.823981 2.066939
2 0 1 1 0.705701 5.278654 5.278654 -9.851606
2 0 0 2 -17.187153 -54.545245 -54.545245 91.903336
Line search:
step= 1.00 grad=-4.5D-05 hess= 1.8D-05 energy= -225.359143 mode=downhill
new step= 1.27 predicted energy= -225.359144
--------
Step 19
--------
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 -1.31688784 -0.05381320 0.04212587
2 C 6.0000 0.06245287 0.01616034 0.11405883
3 O 8.0000 0.66951805 -0.09349038 1.16286078
4 N 7.0000 0.69842308 0.22115000 -1.09773866
5 H 1.0000 -1.77451496 0.06903085 0.93158891
6 H 1.0000 -1.78622924 0.37034628 -0.74326501
7 H 1.0000 0.23267623 -0.03393855 -1.95239724
8 H 1.0000 1.68653206 0.03393741 -1.07779472
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6957153387
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4533974408 1.8137072348 -0.4609389320
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2589.9
Time prior to 1st pass: 2589.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591429241 -3.49D+02 1.77D-05 8.19D-06 2601.0
d= 0,ls=0.0,diis 2 -225.3591439084 -9.84D-07 5.18D-06 8.22D-07 2612.1
Total DFT energy = -225.359143908450
One electron energy = -551.283028387680
Coulomb energy = 231.611448362775
Exchange-Corr. energy = -29.383279222292
Nuclear repulsion energy = 123.695715338747
Numeric. integr. density = 32.000002139927
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030676D+01
MO Center= 6.2D-02, 1.6D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565286 2 C s 31 0.453175 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054216D+00
MO Center= 3.2D-01, -2.9D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404410 3 O s 35 0.272479 2 C s
68 0.252919 3 O s
Vector 6 Occ=2.000000D+00 E=-9.297511D-01
MO Center= -1.0D-01, 4.7D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297734 1 N s 93 0.297091 4 N s
64 -0.280885 3 O s 68 -0.197216 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909842D-01
MO Center= -2.6D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357922 1 N s 93 -0.359230 4 N s
97 -0.183266 4 N s 10 0.181299 1 N s
Vector 8 Occ=2.000000D+00 E=-6.227261D-01
MO Center= -2.1D-01, 7.0D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320312 2 C s 7 0.191575 1 N px
96 0.151652 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.601365D-01
MO Center= -2.8D-01, 8.2D-02, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.214074 4 N pz 36 0.176197 2 C px
7 -0.162108 1 N px 138 -0.155826 7 H s
128 0.150918 6 H s
Vector 10 Occ=2.000000D+00 E=-5.472423D-01
MO Center= -2.9D-01, 7.9D-02, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.211202 1 N pz 94 0.169926 4 N px
5 0.150201 1 N pz
Vector 11 Occ=2.000000D+00 E=-4.800964D-01
MO Center= -2.2D-01, 7.0D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.234920 4 N px 9 -0.186347 1 N pz
118 -0.176263 5 H s 148 0.175451 8 H s
90 0.163464 4 N px 7 0.150727 1 N px
Vector 12 Occ=2.000000D+00 E=-4.344429D-01
MO Center= 6.4D-02, 1.7D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246628 2 C py 66 0.192533 3 O py
33 0.166006 2 C py 95 0.160745 4 N py
70 0.158758 3 O py 8 0.155687 1 N py
Vector 13 Occ=2.000000D+00 E=-4.244783D-01
MO Center= 5.6D-01, -7.6D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310229 3 O s 67 0.284973 3 O pz
64 0.228263 3 O s 63 0.204030 3 O pz
38 -0.190663 2 C pz 71 0.184386 3 O pz
65 0.165890 3 O px
Vector 14 Occ=2.000000D+00 E=-2.908741D-01
MO Center= -3.5D-01, 7.3D-02, -5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.292128 1 N py 95 -0.288033 4 N py
12 0.265303 1 N py 99 -0.263827 4 N py
4 0.197948 1 N py 91 -0.194857 4 N py
Vector 15 Occ=2.000000D+00 E=-2.871032D-01
MO Center= 3.2D-01, -1.7D-02, 4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301548 3 O py 70 0.263356 3 O py
62 0.206174 3 O py 65 0.166309 3 O px
95 -0.166428 4 N py 99 -0.157494 4 N py
8 -0.152605 1 N py 69 0.151284 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708861D-01
MO Center= 4.2D-01, -4.6D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311898 3 O px 69 0.279049 3 O px
61 0.215673 3 O px 67 -0.193220 3 O pz
71 -0.172593 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.565884D-02
MO Center= -9.0D-01, 2.0D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.841499 6 H s 140 -0.840305 7 H s
43 0.817345 2 C s 101 0.412080 4 N s
14 0.407203 1 N s 120 -0.323293 5 H s
150 -0.319546 8 H s 10 0.295781 1 N s
97 0.294056 4 N s 139 -0.267436 7 H s
Vector 18 Occ=0.000000D+00 E= 2.346173D-03
MO Center= -5.5D-01, 1.4D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.150613 5 H s 150 -1.135335 8 H s
140 -1.118346 7 H s 130 1.101086 6 H s
44 1.048301 2 C px 46 -0.606677 2 C pz
15 0.463997 1 N px 104 -0.403475 4 N pz
139 -0.258370 7 H s 129 0.255694 6 H s
Vector 19 Occ=0.000000D+00 E= 2.128535D-02
MO Center= -2.2D-01, 1.0D-01, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.660819 8 H s 120 1.607663 5 H s
130 -1.440838 6 H s 140 -1.436277 7 H s
43 1.069801 2 C s 14 -0.706421 1 N s
101 -0.704957 4 N s 17 -0.529405 1 N pz
104 -0.475003 4 N pz 39 0.456350 2 C s
Vector 20 Occ=0.000000D+00 E= 3.216012D-02
MO Center= -5.7D-02, 2.3D-02, 3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.193834 5 H s 150 -1.117265 8 H s
130 -0.845546 6 H s 140 0.793337 7 H s
41 0.576016 2 C py 17 -0.453715 1 N pz
129 -0.399610 6 H s 139 0.396989 7 H s
102 0.324387 4 N px 37 0.319646 2 C py
Vector 21 Occ=0.000000D+00 E= 4.494846D-02
MO Center= -3.9D-01, 1.1D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.663025 7 H s 130 2.644869 6 H s
150 1.955565 8 H s 120 -1.932325 5 H s
102 -0.790522 4 N px 17 0.737760 1 N pz
14 -0.699246 1 N s 101 0.680695 4 N s
119 -0.390812 5 H s 149 0.387128 8 H s
Vector 22 Occ=0.000000D+00 E= 6.579293D-02
MO Center= 6.1D-02, 3.1D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.935776 2 C s 14 -2.384577 1 N s
101 -2.376614 4 N s 72 -2.352149 3 O s
120 -1.142121 5 H s 150 -1.141123 8 H s
39 0.855226 2 C s 10 0.545243 1 N s
97 0.541970 4 N s 130 -0.536226 6 H s
Vector 23 Occ=0.000000D+00 E= 6.915964D-02
MO Center= 2.8D-02, 1.5D-02, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.967804 2 C py 101 -0.643648 4 N s
104 -0.636338 4 N pz 14 0.622223 1 N s
44 0.589020 2 C px 15 0.581086 1 N px
74 -0.525681 3 O py 150 -0.527950 8 H s
120 0.522496 5 H s 16 -0.468536 1 N py
Vector 24 Occ=0.000000D+00 E= 8.839878D-02
MO Center= 3.6D-01, -3.8D-02, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.121392 2 C s 46 -4.662739 2 C pz
101 -3.727877 4 N s 14 -3.704268 1 N s
44 -2.702034 2 C px 72 1.960665 3 O s
130 -1.834751 6 H s 140 -1.827412 7 H s
102 1.294978 4 N px 15 -1.089171 1 N px
Vector 25 Occ=0.000000D+00 E= 1.138069D-01
MO Center= -8.3D-01, 2.0D-01, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.264170 2 C s 119 -1.763907 5 H s
14 1.740963 1 N s 149 -1.606245 8 H s
43 1.476316 2 C s 44 1.420825 2 C px
150 -1.382361 8 H s 72 -1.332244 3 O s
10 1.193002 1 N s 97 1.184084 4 N s
Vector 26 Occ=0.000000D+00 E= 1.141190D-01
MO Center= 2.6D-01, -9.7D-02, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.005021 2 C px 101 -5.665490 4 N s
14 5.628402 1 N s 46 -3.996873 2 C pz
120 3.672559 5 H s 150 -3.436788 8 H s
15 1.090957 1 N px 104 -0.954729 4 N pz
73 -0.783155 3 O px 149 0.761164 8 H s
Vector 27 Occ=0.000000D+00 E= 1.249873D-01
MO Center= -3.1D-01, 1.3D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.950901 4 N s 14 2.689218 1 N s
43 -2.011449 2 C s 16 1.459851 1 N py
39 -1.457673 2 C s 103 -1.425890 4 N py
46 1.228278 2 C pz 139 -0.819011 7 H s
120 -0.778594 5 H s 129 -0.734280 6 H s
Vector 28 Occ=0.000000D+00 E= 1.342926D-01
MO Center= 3.5D-01, 1.2D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.755188 4 N pz 44 -2.110933 2 C px
43 -1.976071 2 C s 14 -1.845863 1 N s
17 -1.698874 1 N pz 39 -1.678324 2 C s
140 1.494849 7 H s 150 1.478054 8 H s
97 1.377596 4 N s 119 1.326617 5 H s
Vector 29 Occ=0.000000D+00 E= 1.347950D-01
MO Center= -1.2D+00, 9.7D-02, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.339244 1 N pz 102 -2.021374 4 N px
46 -1.957292 2 C pz 43 -1.946306 2 C s
15 1.855986 1 N px 101 -1.767457 4 N s
39 -1.657367 2 C s 120 1.471162 5 H s
129 1.394467 6 H s 130 1.379866 6 H s
Vector 30 Occ=0.000000D+00 E= 1.468724D-01
MO Center= -6.2D-01, 1.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.664785 4 N px 130 2.296072 6 H s
15 2.272430 1 N px 140 -2.187334 7 H s
17 -1.799410 1 N pz 101 1.751787 4 N s
14 -1.740948 1 N s 44 -1.552648 2 C px
119 1.061656 5 H s 149 -1.003110 8 H s
Vector 31 Occ=0.000000D+00 E= 1.562566D-01
MO Center= -3.6D-01, 1.0D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.229884 5 H s 150 2.186632 8 H s
130 -1.976146 6 H s 140 -1.953404 7 H s
72 1.342596 3 O s 17 -1.215591 1 N pz
104 -1.105601 4 N pz 149 -0.958052 8 H s
14 -0.939935 1 N s 10 0.931257 1 N s
Vector 32 Occ=0.000000D+00 E= 1.725764D-01
MO Center= -3.2D-01, 1.1D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.082507 7 H s 130 -3.014966 6 H s
150 -2.857319 8 H s 120 2.786623 5 H s
102 1.769415 4 N px 17 -1.548287 1 N pz
14 1.258604 1 N s 101 -1.103027 4 N s
129 0.876963 6 H s 10 -0.850375 1 N s
Vector 33 Occ=0.000000D+00 E= 1.934223D-01
MO Center= -1.8D-01, 4.1D-03, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.718847 4 N s 14 5.544064 1 N s
129 -3.802658 6 H s 139 3.664661 7 H s
17 -2.822056 1 N pz 102 2.545060 4 N px
16 2.530741 1 N py 45 -2.195422 2 C py
103 2.117776 4 N py 130 -1.547048 6 H s
Vector 34 Occ=0.000000D+00 E= 2.049402D-01
MO Center= -1.8D-01, -1.1D-02, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.706789 1 N pz 43 -3.634429 2 C s
139 3.325398 7 H s 129 2.962298 6 H s
104 2.777616 4 N pz 119 -2.734653 5 H s
102 2.406158 4 N px 149 -2.053532 8 H s
39 -1.718420 2 C s 14 1.476998 1 N s
Vector 35 Occ=0.000000D+00 E= 2.123136D-01
MO Center= -7.9D-02, 1.8D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.386084 8 H s 119 -3.925537 5 H s
102 -3.796925 4 N px 17 2.897575 1 N pz
101 -1.694248 4 N s 15 -1.537269 1 N px
150 1.485318 8 H s 14 1.415120 1 N s
120 -1.399652 5 H s 10 1.232731 1 N s
Vector 36 Occ=0.000000D+00 E= 2.407179D-01
MO Center= -1.2D-01, 5.7D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.848870 2 C s 101 -13.470181 4 N s
14 -13.101557 1 N s 39 5.720642 2 C s
46 -3.392692 2 C pz 129 2.711232 6 H s
139 2.603760 7 H s 15 -2.098561 1 N px
149 1.913595 8 H s 119 1.885641 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489610D-01
MO Center= 1.2D-01, -1.8D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.515746 1 N s 101 -9.880978 4 N s
44 5.164543 2 C px 15 4.380713 1 N px
104 -3.910241 4 N pz 46 -2.766698 2 C pz
120 2.154261 5 H s 10 -2.119402 1 N s
150 -2.108468 8 H s 97 2.056255 4 N s
Vector 38 Occ=0.000000D+00 E= 2.633428D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.406919 2 C s 72 -4.782958 3 O s
43 4.587923 2 C s 75 4.029474 3 O pz
46 -3.847033 2 C pz 17 2.718303 1 N pz
101 -2.390460 4 N s 73 2.332886 3 O px
102 2.257342 4 N px 44 -2.049487 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838994D-01
MO Center= 5.9D-01, -7.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626707 2 C py 74 -2.410861 3 O py
17 -1.589028 1 N pz 102 1.481305 4 N px
119 1.103898 5 H s 149 -1.064073 8 H s
103 -0.907124 4 N py 140 0.763014 7 H s
130 -0.756213 6 H s 16 -0.744680 1 N py
Vector 40 Occ=0.000000D+00 E= 2.901444D-01
MO Center= -1.6D-01, 6.1D-02, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.922995 1 N s 101 4.925553 4 N s
39 -4.898378 2 C s 46 2.090751 2 C pz
97 1.574127 4 N s 10 1.549400 1 N s
129 -1.431390 6 H s 149 -1.364872 8 H s
139 -1.312838 7 H s 119 -1.276377 5 H s
Vector 41 Occ=0.000000D+00 E= 3.232225D-01
MO Center= 5.8D-01, -5.5D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.512696 1 N s 101 -10.144589 4 N s
44 8.342262 2 C px 46 -4.219955 2 C pz
73 -2.679575 3 O px 150 -2.628881 8 H s
120 2.461189 5 H s 40 2.346571 2 C px
119 -2.308239 5 H s 149 1.912871 8 H s
Vector 42 Occ=0.000000D+00 E= 3.253100D-01
MO Center= 2.5D-01, -5.3D-02, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.513130 3 O s 101 -6.894137 4 N s
43 5.409646 2 C s 14 -4.951629 1 N s
46 -4.373435 2 C pz 104 -2.164683 4 N pz
149 2.152454 8 H s 68 -1.907611 3 O s
39 -1.803934 2 C s 130 -1.742916 6 H s
Vector 43 Occ=0.000000D+00 E= 3.912892D-01
MO Center= -5.2D-02, 3.3D-02, -9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.206884 4 N s 14 2.133884 1 N s
44 1.892972 2 C px 139 1.546420 7 H s
129 -1.464906 6 H s 40 -1.174403 2 C px
46 -1.155014 2 C pz 100 0.989083 4 N pz
140 -0.889135 7 H s 130 0.883049 6 H s
Vector 44 Occ=0.000000D+00 E= 4.194239D-01
MO Center= 7.3D-02, 2.3D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.221389 3 O s 42 -3.215637 2 C pz
149 -2.629940 8 H s 119 -2.548856 5 H s
46 -2.346035 2 C pz 101 -2.102108 4 N s
14 -2.085675 1 N s 139 2.060864 7 H s
129 2.006709 6 H s 102 1.885922 4 N px
Vector 45 Occ=0.000000D+00 E= 4.925887D-01
MO Center= -1.3D+00, 2.0D-01, -4.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.831974 2 C s 43 3.231119 2 C s
129 -3.182916 6 H s 15 -2.741094 1 N px
44 -2.157623 2 C px 35 -2.110252 2 C s
14 -2.047795 1 N s 119 -1.800671 5 H s
139 1.740586 7 H s 40 -1.589238 2 C px
Vector 46 Occ=0.000000D+00 E= 4.943603D-01
MO Center= 6.2D-01, -2.2D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.922985 2 C s 43 4.472505 2 C s
35 -2.951887 2 C s 139 -2.781032 7 H s
104 -2.519974 4 N pz 101 -2.410983 4 N s
72 -2.200735 3 O s 14 -1.935513 1 N s
149 -1.672918 8 H s 56 -1.647073 2 C dyy
Vector 47 Occ=0.000000D+00 E= 5.412673D-01
MO Center= -4.0D-01, 6.6D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.836295 2 C s 14 -9.740637 1 N s
101 -9.436520 4 N s 43 8.417249 2 C s
35 -4.759456 2 C s 10 -4.535280 1 N s
97 -4.510220 4 N s 119 3.060285 5 H s
149 3.042764 8 H s 42 -2.748602 2 C pz
center of mass
--------------
x = 0.03599654 y = 0.04673283 z = 0.07311294
moments of inertia (a.u.)
------------------
164.322778596102 -4.990307076379 5.843754916297
-4.990307076379 330.887304563070 19.241311256038
5.843754916297 19.241311256038 173.542242629940
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.774116 -0.160359 -0.160359 -0.453397
1 0 1 0 0.156935 -0.828386 -0.828386 1.813707
1 0 0 1 -1.357001 -0.448031 -0.448031 -0.460939
2 2 0 0 -14.617702 -58.020470 -58.020470 101.423237
2 1 1 0 -1.507890 -1.375102 -1.375102 1.242314
2 1 0 1 -2.576155 2.428375 2.428375 -7.432906
2 0 2 0 -19.579323 -10.822303 -10.822303 2.065282
2 0 1 1 0.703453 5.271166 5.271166 -9.838878
2 0 0 2 -17.190313 -54.550199 -54.550199 91.910084
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.488557 -0.101692 0.079606 0.001567 -0.000701 0.001243
2 C 0.118019 0.030539 0.215540 -0.001056 0.000166 -0.000179
3 O 1.265206 -0.176671 2.197488 0.000239 -0.000349 0.000792
4 N 1.319828 0.417913 -2.074425 0.000435 -0.000524 0.000036
5 H -3.353347 0.130449 1.760448 -0.000549 0.000648 0.001260
6 H -3.375484 0.699853 -1.404567 -0.000897 -0.000095 -0.002039
7 H 0.439694 -0.064135 -3.689496 0.000254 0.000837 -0.000663
8 H 3.187083 0.064132 -2.036737 0.000008 0.000018 -0.000450
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.02 |
----------------------------------------
| WALL | 0.04 | 33.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -225.35914391 -2.8D-05 0.00204 0.00081 0.00310 0.00883 2654.4
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2651.7
Time prior to 1st pass: 2651.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591549998 -3.49D+02 5.41D-05 7.32D-05 2662.8
d= 0,ls=0.0,diis 2 -225.3591641135 -9.11D-06 1.02D-05 2.77D-06 2673.8
d= 0,ls=0.0,diis 3 -225.3591641148 -1.35D-09 6.23D-06 3.11D-06 2684.9
Total DFT energy = -225.359164114832
One electron energy = -551.298496186333
Coulomb energy = 231.615188399340
Exchange-Corr. energy = -29.383592316761
Nuclear repulsion energy = 123.707735988922
Numeric. integr. density = 32.000001892473
Total iterative time = 33.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030672D+01
MO Center= 6.3D-02, 1.6D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054662D+00
MO Center= 3.2D-01, -2.9D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405153 3 O s 35 0.272234 2 C s
68 0.253298 3 O s
Vector 6 Occ=2.000000D+00 E=-9.298651D-01
MO Center= -1.0D-01, 4.8D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297842 1 N s 93 0.297801 4 N s
64 -0.279711 3 O s 68 -0.196450 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909835D-01
MO Center= -2.7D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358186 1 N s 93 -0.358821 4 N s
97 -0.182801 4 N s 10 0.181821 1 N s
Vector 8 Occ=2.000000D+00 E=-6.225458D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320435 2 C s 7 0.191501 1 N px
96 0.151416 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.600777D-01
MO Center= -3.0D-01, 8.2D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.211657 4 N pz 36 0.175652 2 C px
7 -0.161913 1 N px 128 0.153712 6 H s
138 -0.153378 7 H s
Vector 10 Occ=2.000000D+00 E=-5.473760D-01
MO Center= -2.8D-01, 8.0D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.209588 1 N pz 94 0.169441 4 N px
Vector 11 Occ=2.000000D+00 E=-4.800199D-01
MO Center= -2.1D-01, 7.1D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.235638 4 N px 9 -0.185051 1 N pz
118 -0.175564 5 H s 148 0.175783 8 H s
90 0.163930 4 N px 7 0.151310 1 N px
Vector 12 Occ=2.000000D+00 E=-4.345784D-01
MO Center= 6.8D-02, 1.8D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246726 2 C py 66 0.193064 3 O py
33 0.166094 2 C py 95 0.160749 4 N py
70 0.159201 3 O py 8 0.154724 1 N py
Vector 13 Occ=2.000000D+00 E=-4.248327D-01
MO Center= 5.6D-01, -7.6D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310304 3 O s 67 0.284881 3 O pz
64 0.228309 3 O s 63 0.204006 3 O pz
38 -0.190707 2 C pz 71 0.184195 3 O pz
65 0.165949 3 O px
Vector 14 Occ=2.000000D+00 E=-2.908525D-01
MO Center= -3.0D-01, 8.7D-02, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.295014 4 N py 8 0.284932 1 N py
99 -0.270333 4 N py 12 0.258889 1 N py
91 -0.199674 4 N py 4 0.193022 1 N py
Vector 15 Occ=2.000000D+00 E=-2.874664D-01
MO Center= 2.7D-01, -2.8D-02, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301035 3 O py 70 0.262868 3 O py
62 0.205814 3 O py 65 0.166702 3 O px
8 -0.164860 1 N py 95 -0.153578 4 N py
69 0.151399 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710764D-01
MO Center= 4.2D-01, -4.5D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311384 3 O px 69 0.278533 3 O px
61 0.215301 3 O px 67 -0.192637 3 O pz
71 -0.172061 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.556209D-02
MO Center= -8.9D-01, 1.9D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.845290 7 H s 130 -0.837008 6 H s
43 0.818208 2 C s 101 0.412641 4 N s
14 0.405643 1 N s 150 -0.323408 8 H s
120 -0.321011 5 H s 10 0.293573 1 N s
97 0.294982 4 N s 139 -0.269035 7 H s
Vector 18 Occ=0.000000D+00 E= 2.418712D-03
MO Center= -5.7D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.151809 5 H s 150 -1.136125 8 H s
130 1.108488 6 H s 140 -1.112400 7 H s
44 1.049206 2 C px 46 -0.605434 2 C pz
15 0.465535 1 N px 104 -0.402299 4 N pz
129 0.256618 6 H s 139 -0.257085 7 H s
Vector 19 Occ=0.000000D+00 E= 2.135768D-02
MO Center= -2.0D-01, 1.0D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.670586 8 H s 120 1.599282 5 H s
140 -1.448318 7 H s 130 -1.432437 6 H s
43 1.075862 2 C s 14 -0.713912 1 N s
101 -0.701442 4 N s 17 -0.526796 1 N pz
104 -0.474910 4 N pz 39 0.457980 2 C s
Vector 20 Occ=0.000000D+00 E= 3.210328D-02
MO Center= -7.0D-02, 2.6D-02, 4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.220810 5 H s 150 -1.116703 8 H s
130 -0.866351 6 H s 140 0.796837 7 H s
41 0.573929 2 C py 17 -0.464696 1 N pz
129 -0.403498 6 H s 139 0.397144 7 H s
102 0.324114 4 N px 37 0.318739 2 C py
Vector 21 Occ=0.000000D+00 E= 4.502638D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.649601 6 H s 140 -2.645248 7 H s
150 1.945034 8 H s 120 -1.927607 5 H s
102 -0.786042 4 N px 17 0.736966 1 N pz
101 0.685080 4 N s 14 -0.680422 1 N s
119 -0.390065 5 H s 149 0.386335 8 H s
Vector 22 Occ=0.000000D+00 E= 6.578858D-02
MO Center= 7.0D-02, -4.7D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.930697 2 C s 14 -2.392714 1 N s
72 -2.356640 3 O s 101 -2.359530 4 N s
120 -1.166033 5 H s 150 -1.124823 8 H s
39 0.859836 2 C s 97 0.543421 4 N s
10 0.538422 1 N s 140 -0.532522 7 H s
Vector 23 Occ=0.000000D+00 E= 6.915812D-02
MO Center= 2.5D-02, 9.0D-02, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.968690 2 C py 101 -0.704579 4 N s
104 -0.647228 4 N pz 44 0.577717 2 C px
15 0.568676 1 N px 150 -0.560022 8 H s
14 0.539403 1 N s 74 -0.526324 3 O py
120 0.495318 5 H s 16 -0.470754 1 N py
Vector 24 Occ=0.000000D+00 E= 8.838506D-02
MO Center= 3.6D-01, -3.9D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.131717 2 C s 46 -4.668945 2 C pz
101 -3.740003 4 N s 14 -3.702693 1 N s
44 -2.693549 2 C px 72 1.957981 3 O s
130 -1.836460 6 H s 140 -1.831212 7 H s
102 1.291326 4 N px 15 -1.089116 1 N px
Vector 25 Occ=0.000000D+00 E= 1.138958D-01
MO Center= -4.8D-01, 8.6D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.273449 2 C s 101 1.878303 4 N s
149 -1.775924 8 H s 119 -1.564529 5 H s
43 1.511398 2 C s 120 -1.491995 5 H s
44 -1.480119 2 C px 72 -1.318730 3 O s
10 1.175040 1 N s 97 1.173941 4 N s
Vector 26 Occ=0.000000D+00 E= 1.140951D-01
MO Center= -8.0D-02, 1.4D-02, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.991667 2 C px 14 5.879976 1 N s
101 -5.340876 4 N s 46 -3.875954 2 C pz
150 -3.711893 8 H s 120 3.356265 5 H s
104 -1.022079 4 N pz 119 -0.855468 5 H s
129 -0.844447 6 H s 15 0.806750 1 N px
Vector 27 Occ=0.000000D+00 E= 1.249371D-01
MO Center= -3.1D-01, 1.3D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.005813 4 N s 14 2.661370 1 N s
43 -2.009791 2 C s 39 -1.466249 2 C s
16 1.450773 1 N py 103 -1.436350 4 N py
46 1.246554 2 C pz 139 -0.821914 7 H s
120 -0.792531 5 H s 129 -0.728609 6 H s
Vector 28 Occ=0.000000D+00 E= 1.343056D-01
MO Center= 3.4D-01, 1.2D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.734398 4 N pz 44 -2.262487 2 C px
17 -2.020920 1 N pz 43 -1.682379 2 C s
14 -1.635639 1 N s 140 1.568297 7 H s
39 -1.416356 2 C s 139 1.395209 7 H s
119 1.380209 5 H s 97 1.340265 4 N s
Vector 29 Occ=0.000000D+00 E= 1.347927D-01
MO Center= -1.2D+00, 1.0D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.207243 2 C s 17 -2.063422 1 N pz
15 -1.975647 1 N px 101 1.951546 4 N s
46 1.940801 2 C pz 39 1.884572 2 C s
102 1.856582 4 N px 120 -1.610964 5 H s
10 -1.359833 1 N s 14 1.344220 1 N s
Vector 30 Occ=0.000000D+00 E= 1.469683D-01
MO Center= -6.4D-01, 1.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.677360 4 N px 130 2.289929 6 H s
15 2.274151 1 N px 140 -2.175466 7 H s
17 -1.811865 1 N pz 14 -1.739034 1 N s
101 1.747335 4 N s 44 -1.551671 2 C px
119 1.058346 5 H s 149 -1.021439 8 H s
Vector 31 Occ=0.000000D+00 E= 1.564795D-01
MO Center= -2.9D-01, 9.4D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.237280 8 H s 120 2.186434 5 H s
140 -2.003802 7 H s 130 -1.933366 6 H s
72 1.336446 3 O s 17 -1.197360 1 N pz
104 -1.113346 4 N pz 149 -0.961108 8 H s
10 0.945828 1 N s 14 -0.945390 1 N s
Vector 32 Occ=0.000000D+00 E= 1.727262D-01
MO Center= -3.8D-01, 1.1D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.068870 6 H s 140 3.028527 7 H s
120 2.834917 5 H s 150 -2.808183 8 H s
102 1.727602 4 N px 17 -1.615504 1 N pz
14 1.215208 1 N s 101 -1.144419 4 N s
129 0.843285 6 H s 139 -0.841623 7 H s
Vector 33 Occ=0.000000D+00 E= 1.933931D-01
MO Center= -1.6D-01, 2.5D-02, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.704570 4 N s 14 5.558271 1 N s
129 -3.751480 6 H s 139 3.716726 7 H s
17 -2.746938 1 N pz 102 2.591241 4 N px
16 2.530621 1 N py 45 -2.204106 2 C py
103 2.131069 4 N py 130 -1.506698 6 H s
Vector 34 Occ=0.000000D+00 E= 2.049166D-01
MO Center= -1.8D-01, 3.7D-03, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.680588 1 N pz 43 -3.685270 2 C s
139 3.239850 7 H s 129 3.073399 6 H s
104 2.763003 4 N pz 119 -2.652321 5 H s
102 2.447696 4 N px 149 -2.158164 8 H s
39 -1.724802 2 C s 14 1.339282 1 N s
Vector 35 Occ=0.000000D+00 E= 2.124797D-01
MO Center= -1.0D-01, 1.4D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.317836 8 H s 119 -4.020958 5 H s
102 -3.715354 4 N px 17 2.985361 1 N pz
101 -1.696290 4 N s 14 1.571705 1 N s
15 -1.479581 1 N px 150 1.476393 8 H s
120 -1.402769 5 H s 10 1.208344 1 N s
Vector 36 Occ=0.000000D+00 E= 2.407967D-01
MO Center= -1.2D-01, 6.0D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.853732 2 C s 101 -13.433029 4 N s
14 -13.133506 1 N s 39 5.720306 2 C s
46 -3.374040 2 C pz 129 2.717613 6 H s
139 2.604374 7 H s 15 -2.124880 1 N px
149 1.932927 8 H s 119 1.871210 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489332D-01
MO Center= 1.2D-01, -1.3D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.462245 1 N s 101 -9.908745 4 N s
44 5.158877 2 C px 15 4.379481 1 N px
104 -3.908344 4 N pz 46 -2.775872 2 C pz
120 2.161118 5 H s 10 -2.126573 1 N s
150 -2.124730 8 H s 97 2.066260 4 N s
Vector 38 Occ=0.000000D+00 E= 2.631327D-01
MO Center= 7.2D-01, -1.1D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.416437 2 C s 72 -4.804803 3 O s
43 4.553094 2 C s 75 4.026724 3 O pz
46 -3.822694 2 C pz 17 2.742884 1 N pz
73 2.341099 3 O px 101 -2.347658 4 N s
102 2.216523 4 N px 44 -2.034879 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838290D-01
MO Center= 5.8D-01, -6.3D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.629968 2 C py 74 -2.412382 3 O py
17 -1.584582 1 N pz 102 1.481795 4 N px
119 1.116200 5 H s 149 -1.048511 8 H s
103 -0.901260 4 N py 101 -0.769782 4 N s
130 -0.764367 6 H s 140 0.759498 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899626D-01
MO Center= -1.7D-01, 6.0D-02, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.944269 1 N s 39 -4.899807 2 C s
101 4.905112 4 N s 46 2.075814 2 C pz
97 1.566836 4 N s 10 1.556784 1 N s
129 -1.442686 6 H s 149 -1.363137 8 H s
139 -1.312060 7 H s 119 -1.281919 5 H s
Vector 41 Occ=0.000000D+00 E= 3.231189D-01
MO Center= 5.1D-01, -6.3D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.184876 1 N s 101 -10.541962 4 N s
44 8.238365 2 C px 46 -4.469355 2 C pz
73 -2.723391 3 O px 150 -2.588730 8 H s
120 2.516697 5 H s 40 2.331833 2 C px
119 -2.224433 5 H s 149 2.044895 8 H s
Vector 42 Occ=0.000000D+00 E= 3.251145D-01
MO Center= 3.3D-01, -4.6D-02, 6.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.536814 3 O s 101 -6.365172 4 N s
14 -5.615495 1 N s 43 5.475828 2 C s
46 -4.158928 2 C pz 104 -2.097272 4 N pz
149 2.023047 8 H s 44 -2.000490 2 C px
68 -1.911343 3 O s 39 -1.779043 2 C s
Vector 43 Occ=0.000000D+00 E= 3.909492D-01
MO Center= -4.8D-02, 3.2D-02, -9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.221996 4 N s 14 2.158783 1 N s
44 1.914195 2 C px 139 1.524896 7 H s
129 -1.459419 6 H s 40 -1.170983 2 C px
46 -1.173916 2 C pz 100 0.988823 4 N pz
140 -0.895479 7 H s 130 0.874689 6 H s
Vector 44 Occ=0.000000D+00 E= 4.196693D-01
MO Center= 6.9D-02, 2.3D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.220821 3 O s 42 -3.223865 2 C pz
149 -2.609443 8 H s 119 -2.567430 5 H s
46 -2.330824 2 C pz 14 -2.090349 1 N s
101 -2.085708 4 N s 139 2.039174 7 H s
129 2.019343 6 H s 40 -1.854729 2 C px
Vector 45 Occ=0.000000D+00 E= 4.928928D-01
MO Center= -1.2D+00, 2.0D-01, -9.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.782432 2 C s 129 -3.243926 6 H s
43 2.795970 2 C s 15 -2.699153 1 N px
44 -2.247075 2 C px 139 1.992212 7 H s
14 -1.840773 1 N s 35 -1.822986 2 C s
119 -1.793082 5 H s 40 -1.680380 2 C px
Vector 46 Occ=0.000000D+00 E= 4.940648D-01
MO Center= 5.5D-01, -1.6D-02, -1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.664527 2 C s 43 4.788347 2 C s
35 -3.153326 2 C s 139 -2.604538 7 H s
101 -2.555215 4 N s 104 -2.426904 4 N pz
72 -2.346963 3 O s 14 -2.143196 1 N s
56 -1.757830 2 C dyy 58 -1.686315 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.412699D-01
MO Center= -4.0D-01, 6.5D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.779079 2 C s 14 -9.721666 1 N s
101 -9.434182 4 N s 43 8.384866 2 C s
35 -4.747818 2 C s 10 -4.534645 1 N s
97 -4.509279 4 N s 149 3.071754 8 H s
119 3.056463 5 H s 42 -2.749303 2 C pz
center of mass
--------------
x = 0.03555046 y = 0.04835476 z = 0.07264004
moments of inertia (a.u.)
------------------
164.264790489933 -4.984304095273 5.825567686511
-4.984304095273 330.851556856606 19.278439447728
5.825567686511 19.278439447728 173.600873014719
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.771434 -0.152788 -0.152788 -0.465857
1 0 1 0 0.151249 -0.853774 -0.853774 1.858798
1 0 0 1 -1.352716 -0.439299 -0.439299 -0.474119
2 2 0 0 -14.625688 -58.027919 -58.027919 101.430149
2 1 1 0 -1.506708 -1.374543 -1.374543 1.242377
2 1 0 1 -2.570630 2.425354 2.425354 -7.421339
2 0 2 0 -19.575271 -10.828512 -10.828512 2.081752
2 0 1 1 0.707175 5.279303 5.279303 -9.851431
2 0 0 2 -17.194326 -54.526662 -54.526662 91.858999
Line search:
step= 1.00 grad=-2.9D-05 hess= 9.0D-06 energy= -225.359164 mode=downhill
new step= 1.62 predicted energy= -225.359168
--------
Step 20
--------
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 -1.31815125 -0.05141247 0.04127594
2 C 6.0000 0.06301602 0.01594823 0.11405109
3 O 8.0000 0.66902197 -0.09225235 1.16208112
4 N 7.0000 0.69801502 0.22392663 -1.09785658
5 H 1.0000 -1.77324233 0.06398475 0.92991874
6 H 1.0000 -1.78471253 0.37415582 -0.74136294
7 H 1.0000 0.23176652 -0.03898567 -1.95195929
8 H 1.0000 1.68625683 0.03401781 -1.07670934
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7151024333
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4735903611 1.8867825495 -0.4822992064
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2685.5
Time prior to 1st pass: 2685.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591643356 -3.49D+02 3.35D-05 2.89D-05 2696.4
d= 0,ls=0.0,diis 2 -225.3591678427 -3.51D-06 9.27D-06 2.16D-06 2707.6
d= 0,ls=0.0,diis 3 -225.3591677119 1.31D-07 5.11D-06 3.64D-06 2718.9
Total DFT energy = -225.359167711938
One electron energy = -551.315116385005
Coulomb energy = 231.625639882606
Exchange-Corr. energy = -29.384793642804
Nuclear repulsion energy = 123.715102433265
Numeric. integr. density = 32.000001734814
Total iterative time = 33.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030675D+01
MO Center= 6.3D-02, 1.6D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054901D+00
MO Center= 3.2D-01, -2.9D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405512 3 O s 35 0.272130 2 C s
68 0.253466 3 O s
Vector 6 Occ=2.000000D+00 E=-9.299191D-01
MO Center= -1.1D-01, 4.9D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298430 1 N s 93 0.297649 4 N s
64 -0.279051 3 O s 68 -0.196016 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909851D-01
MO Center= -2.7D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357904 1 N s 93 -0.359006 4 N s
10 0.181913 1 N s 97 -0.182734 4 N s
Vector 8 Occ=2.000000D+00 E=-6.224339D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320496 2 C s 7 0.191603 1 N px
96 0.151119 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.600473D-01
MO Center= -3.2D-01, 8.2D-02, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209634 4 N pz 36 0.175193 2 C px
7 -0.161767 1 N px 128 0.155996 6 H s
138 -0.151276 7 H s
Vector 10 Occ=2.000000D+00 E=-5.474506D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.208121 1 N pz 94 0.169103 4 N px
Vector 11 Occ=2.000000D+00 E=-4.799733D-01
MO Center= -2.0D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236211 4 N px 9 -0.184102 1 N pz
148 0.176098 8 H s 118 -0.175012 5 H s
90 0.164309 4 N px 7 0.151637 1 N px
Vector 12 Occ=2.000000D+00 E=-4.346485D-01
MO Center= 7.0D-02, 1.9D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246797 2 C py 66 0.193319 3 O py
33 0.166156 2 C py 95 0.160683 4 N py
70 0.159418 3 O py 8 0.154243 1 N py
Vector 13 Occ=2.000000D+00 E=-4.249814D-01
MO Center= 5.6D-01, -7.6D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310417 3 O s 67 0.284801 3 O pz
64 0.228384 3 O s 63 0.203974 3 O pz
38 -0.190744 2 C pz 71 0.184068 3 O pz
65 0.165995 3 O px
Vector 14 Occ=2.000000D+00 E=-2.908444D-01
MO Center= -2.8D-01, 9.4D-02, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.297801 4 N py 8 0.281621 1 N py
99 -0.272926 4 N py 12 0.255957 1 N py
91 -0.201610 4 N py 4 0.190755 1 N py
Vector 15 Occ=2.000000D+00 E=-2.876360D-01
MO Center= 2.5D-01, -3.3D-02, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300572 3 O py 70 0.262439 3 O py
62 0.205490 3 O py 8 -0.170206 1 N py
65 0.166706 3 O px 12 -0.153861 1 N py
69 0.151313 3 O px
Vector 16 Occ=2.000000D+00 E=-2.711302D-01
MO Center= 4.2D-01, -4.5D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311163 3 O px 69 0.278311 3 O px
61 0.215138 3 O px 67 -0.192346 3 O pz
71 -0.171818 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.550735D-02
MO Center= -8.8D-01, 1.9D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.847892 7 H s 130 -0.834704 6 H s
43 0.818743 2 C s 101 0.412939 4 N s
14 0.404727 1 N s 150 -0.325375 8 H s
120 -0.319925 5 H s 97 0.295420 4 N s
10 0.292381 1 N s 139 -0.269885 7 H s
Vector 18 Occ=0.000000D+00 E= 2.461305D-03
MO Center= -5.7D-01, 1.4D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.152695 5 H s 150 -1.136389 8 H s
130 1.112281 6 H s 140 -1.109600 7 H s
44 1.049662 2 C px 46 -0.604964 2 C pz
15 0.466207 1 N px 104 -0.401809 4 N pz
129 0.256995 6 H s 139 -0.256432 7 H s
Vector 19 Occ=0.000000D+00 E= 2.140109D-02
MO Center= -1.9D-01, 9.7D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.675958 8 H s 120 1.594826 5 H s
140 -1.454280 7 H s 130 -1.428692 6 H s
43 1.079552 2 C s 14 -0.718249 1 N s
101 -0.699682 4 N s 17 -0.525427 1 N pz
104 -0.474547 4 N pz 39 0.459096 2 C s
Vector 20 Occ=0.000000D+00 E= 3.207196D-02
MO Center= -7.7D-02, 2.7D-02, 4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.237046 5 H s 150 -1.117156 8 H s
130 -0.878909 6 H s 140 0.799841 7 H s
41 0.572542 2 C py 17 -0.471338 1 N pz
129 -0.405970 6 H s 139 0.397304 7 H s
102 0.324110 4 N px 37 0.318131 2 C py
Vector 21 Occ=0.000000D+00 E= 4.507332D-02
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.651502 6 H s 140 -2.634735 7 H s
150 1.939258 8 H s 120 -1.923875 5 H s
102 -0.783381 4 N px 17 0.736124 1 N pz
101 0.687987 4 N s 14 -0.669113 1 N s
119 -0.389674 5 H s 149 0.385813 8 H s
Vector 22 Occ=0.000000D+00 E= 6.578663D-02
MO Center= 7.6D-02, -9.4D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.925918 2 C s 14 -2.396959 1 N s
72 -2.357983 3 O s 101 -2.349547 4 N s
120 -1.179971 5 H s 150 -1.114385 8 H s
39 0.862126 2 C s 97 0.544161 4 N s
140 -0.542123 7 H s 10 0.534210 1 N s
Vector 23 Occ=0.000000D+00 E= 6.916410D-02
MO Center= 2.2D-02, 1.3D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.968403 2 C py 101 -0.740561 4 N s
104 -0.653414 4 N pz 150 -0.579082 8 H s
44 0.570986 2 C px 15 0.561183 1 N px
74 -0.526591 3 O py 14 0.490030 1 N s
120 0.478767 5 H s 16 -0.471638 1 N py
Vector 24 Occ=0.000000D+00 E= 8.838176D-02
MO Center= 3.6D-01, -3.9D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.136522 2 C s 46 -4.672525 2 C pz
101 -3.747130 4 N s 14 -3.700603 1 N s
44 -2.688533 2 C px 72 1.956744 3 O s
130 -1.837644 6 H s 140 -1.833100 7 H s
102 1.289095 4 N px 15 -1.089296 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139019D-01
MO Center= -1.5D-01, -1.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.359136 2 C px 101 -3.289955 4 N s
120 2.373114 5 H s 14 2.233222 1 N s
46 -2.097730 2 C pz 39 -2.056316 2 C s
149 1.716340 8 H s 43 -1.399138 2 C s
119 1.271518 5 H s 139 1.202803 7 H s
Vector 26 Occ=0.000000D+00 E= 1.141255D-01
MO Center= -4.0D-01, 1.1D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.306581 2 C px 14 5.488963 1 N s
101 -4.593521 4 N s 150 -3.543370 8 H s
46 -3.415203 2 C pz 120 2.804227 5 H s
119 -1.260442 5 H s 39 1.074889 2 C s
129 -1.063970 6 H s 104 -0.969104 4 N pz
Vector 27 Occ=0.000000D+00 E= 1.249028D-01
MO Center= -3.1D-01, 1.3D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.037808 4 N s 14 2.645672 1 N s
43 -2.009289 2 C s 39 -1.472025 2 C s
16 1.445908 1 N py 103 -1.441761 4 N py
46 1.256360 2 C pz 139 -0.823666 7 H s
120 -0.800167 5 H s 129 -0.724698 6 H s
Vector 28 Occ=0.000000D+00 E= 1.343063D-01
MO Center= 3.0D-01, 1.2D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.689595 4 N pz 44 -2.341434 2 C px
17 -2.205387 1 N pz 140 1.593039 7 H s
14 -1.486169 1 N s 43 -1.477364 2 C s
139 1.437292 7 H s 119 1.399152 5 H s
102 1.347157 4 N px 97 1.298786 4 N s
Vector 29 Occ=0.000000D+00 E= 1.347944D-01
MO Center= -1.1D+00, 1.0D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.350737 2 C s 101 2.042343 4 N s
15 -2.028320 1 N px 39 2.007863 2 C s
46 1.905219 2 C pz 17 -1.862516 1 N pz
102 1.729149 4 N px 120 -1.681067 5 H s
14 1.479688 1 N s 10 -1.353666 1 N s
Vector 30 Occ=0.000000D+00 E= 1.470251D-01
MO Center= -6.5D-01, 1.4D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.685177 4 N px 130 2.284758 6 H s
15 2.273240 1 N px 140 -2.170064 7 H s
17 -1.820517 1 N pz 101 1.746867 4 N s
14 -1.735756 1 N s 44 -1.550919 2 C px
119 1.055883 5 H s 149 -1.033403 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566088D-01
MO Center= -2.5D-01, 9.0D-02, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.264802 8 H s 120 2.162198 5 H s
140 -2.029429 7 H s 130 -1.911373 6 H s
72 1.332461 3 O s 17 -1.186469 1 N pz
104 -1.116489 4 N pz 149 -0.962097 8 H s
10 0.953349 1 N s 14 -0.946411 1 N s
Vector 32 Occ=0.000000D+00 E= 1.728152D-01
MO Center= -4.2D-01, 1.1D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.099038 6 H s 140 2.997244 7 H s
120 2.861791 5 H s 150 -2.780189 8 H s
102 1.702974 4 N px 17 -1.655241 1 N pz
14 1.188951 1 N s 101 -1.169658 4 N s
139 -0.860584 7 H s 97 0.845901 4 N s
Vector 33 Occ=0.000000D+00 E= 1.933707D-01
MO Center= -1.5D-01, 3.7D-02, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.694215 4 N s 14 5.566493 1 N s
139 3.746748 7 H s 129 -3.719274 6 H s
17 -2.701180 1 N pz 102 2.617982 4 N px
16 2.530027 1 N py 45 -2.209375 2 C py
103 2.139452 4 N py 130 -1.482388 6 H s
Vector 34 Occ=0.000000D+00 E= 2.049063D-01
MO Center= -1.8D-01, 1.2D-02, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.711308 2 C s 17 3.664806 1 N pz
139 3.186339 7 H s 129 3.139502 6 H s
104 2.752407 4 N pz 119 -2.603959 5 H s
102 2.468573 4 N px 149 -2.216630 8 H s
39 -1.726544 2 C s 14 1.254076 1 N s
Vector 35 Occ=0.000000D+00 E= 2.125858D-01
MO Center= -1.2D-01, 1.2D-01, -2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.276716 8 H s 119 4.076087 5 H s
102 3.668132 4 N px 17 -3.035828 1 N pz
101 1.691783 4 N s 14 -1.666806 1 N s
150 -1.470597 8 H s 15 1.443609 1 N px
120 1.403009 5 H s 10 -1.192866 1 N s
Vector 36 Occ=0.000000D+00 E= 2.408461D-01
MO Center= -1.2D-01, 6.2D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.857967 2 C s 101 -13.407291 4 N s
14 -13.158498 1 N s 39 5.721773 2 C s
46 -3.361883 2 C pz 129 2.721377 6 H s
139 2.605408 7 H s 15 -2.143179 1 N px
149 1.946058 8 H s 119 1.861664 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489178D-01
MO Center= 1.2D-01, -9.5D-03, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.425037 1 N s 101 -9.932318 4 N s
44 5.155379 2 C px 15 4.377532 1 N px
104 -3.907942 4 N pz 46 -2.783537 2 C pz
120 2.165013 5 H s 10 -2.129884 1 N s
150 -2.135502 8 H s 97 2.073084 4 N s
Vector 38 Occ=0.000000D+00 E= 2.630167D-01
MO Center= 7.2D-01, -1.1D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.420921 2 C s 72 -4.818479 3 O s
43 4.527755 2 C s 75 4.025141 3 O pz
46 -3.805994 2 C pz 17 2.757568 1 N pz
73 2.346039 3 O px 101 -2.316523 4 N s
102 2.190768 4 N px 44 -2.026112 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838024D-01
MO Center= 5.8D-01, -5.7D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.631723 2 C py 74 -2.413223 3 O py
17 -1.581650 1 N pz 102 1.481827 4 N px
119 1.123820 5 H s 149 -1.038659 8 H s
103 -0.897469 4 N py 101 -0.821539 4 N s
130 -0.769276 6 H s 140 0.757197 7 H s
Vector 40 Occ=0.000000D+00 E= 2.898468D-01
MO Center= -1.7D-01, 5.9D-02, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.957611 1 N s 39 -4.899615 2 C s
101 4.886843 4 N s 46 2.064418 2 C pz
10 1.561904 1 N s 97 1.561868 4 N s
129 -1.449624 6 H s 149 -1.360548 8 H s
139 -1.311291 7 H s 119 -1.285701 5 H s
Vector 41 Occ=0.000000D+00 E= 3.230566D-01
MO Center= 4.7D-01, -6.9D-02, 8.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.938230 1 N s 101 -10.795394 4 N s
44 8.150512 2 C px 46 -4.632013 2 C pz
73 -2.748037 3 O px 120 2.550316 5 H s
150 -2.556482 8 H s 40 2.317785 2 C px
119 -2.161805 5 H s 149 2.129388 8 H s
Vector 42 Occ=0.000000D+00 E= 3.250147D-01
MO Center= 3.8D-01, -4.1D-02, 6.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.538517 3 O s 14 -6.051385 1 N s
101 -5.990829 4 N s 43 5.507015 2 C s
46 -4.003697 2 C pz 44 -2.327179 2 C px
104 -2.049709 4 N pz 149 1.932540 8 H s
68 -1.910768 3 O s 119 1.832473 5 H s
Vector 43 Occ=0.000000D+00 E= 3.907480D-01
MO Center= -4.5D-02, 3.2D-02, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.230445 4 N s 14 2.177867 1 N s
44 1.929248 2 C px 139 1.510655 7 H s
129 -1.457058 6 H s 46 -1.184828 2 C pz
40 -1.167307 2 C px 100 0.988725 4 N pz
140 -0.898929 7 H s 130 0.869789 6 H s
Vector 44 Occ=0.000000D+00 E= 4.198332D-01
MO Center= 6.7D-02, 2.3D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.220257 3 O s 42 -3.228555 2 C pz
149 -2.596994 8 H s 119 -2.578946 5 H s
46 -2.322214 2 C pz 14 -2.092777 1 N s
101 -2.077221 4 N s 129 2.026759 6 H s
139 2.026513 7 H s 40 -1.850653 2 C px
Vector 45 Occ=0.000000D+00 E= 4.930346D-01
MO Center= -1.1D+00, 1.8D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.519511 2 C s 129 -3.276229 6 H s
15 -2.625234 1 N px 44 -2.322639 2 C px
43 2.272664 2 C s 139 2.252996 7 H s
119 -1.776108 5 H s 40 -1.762664 2 C px
14 -1.591067 1 N s 35 -1.479166 2 C s
Vector 46 Occ=0.000000D+00 E= 4.939162D-01
MO Center= 4.3D-01, -3.2D-03, -9.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.347321 2 C s 43 5.075763 2 C s
35 -3.337544 2 C s 101 -2.669581 4 N s
72 -2.485304 3 O s 139 -2.380499 7 H s
14 -2.338623 1 N s 104 -2.298866 4 N pz
56 -1.859289 2 C dyy 58 -1.791226 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.412642D-01
MO Center= -4.0D-01, 6.5D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.742834 2 C s 14 -9.710587 1 N s
101 -9.432175 4 N s 43 8.364706 2 C s
35 -4.740404 2 C s 10 -4.535319 1 N s
97 -4.507878 4 N s 149 3.089202 8 H s
119 3.054829 5 H s 42 -2.749806 2 C pz
center of mass
--------------
x = 0.03527361 y = 0.04936140 z = 0.07234653
moments of inertia (a.u.)
------------------
164.229048862442 -4.980532309990 5.814262695281
-4.980532309990 330.829433896585 19.301484224963
5.814262695281 19.301484224963 173.637524154142
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.768895 -0.147652 -0.147652 -0.473590
1 0 1 0 0.147790 -0.869496 -0.869496 1.886783
1 0 0 1 -1.349611 -0.433656 -0.433656 -0.482299
2 2 0 0 -14.631868 -58.033168 -58.033168 101.434468
2 1 1 0 -1.506077 -1.374226 -1.374226 1.242374
2 1 0 1 -2.566557 2.423794 2.423794 -7.414145
2 0 2 0 -19.573294 -10.832752 -10.832752 2.092209
2 0 1 1 0.709170 5.284203 5.284203 -9.859236
2 0 0 2 -17.195970 -54.511644 -54.511644 91.827317
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490945 -0.097155 0.078000 -0.002147 0.000942 0.001269
2 C 0.119083 0.030138 0.215525 0.001229 -0.000687 0.000955
3 O 1.264268 -0.174332 2.196015 -0.000568 0.000149 -0.000540
4 N 1.319057 0.423160 -2.074648 0.000454 0.000200 0.001374
5 H -3.350942 0.120914 1.757292 0.000767 0.000193 -0.000638
6 H -3.372618 0.707052 -1.400973 0.000362 -0.001112 -0.000351
7 H 0.437975 -0.073672 -3.688668 -0.000486 0.000435 -0.001791
8 H 3.186563 0.064284 -2.034686 0.000389 -0.000120 -0.000277
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.92 |
----------------------------------------
| WALL | 0.04 | 32.91 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -225.35916771 -2.4D-05 0.00215 0.00089 0.00379 0.00954 2761.1
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2758.5
Time prior to 1st pass: 2758.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591772831 -3.49D+02 5.07D-05 7.85D-05 2769.6
d= 0,ls=0.0,diis 2 -225.3591869370 -9.65D-06 1.49D-05 6.11D-06 2780.6
d= 0,ls=0.0,diis 3 -225.3591866185 3.19D-07 7.98D-06 9.71D-06 2791.7
Total DFT energy = -225.359186618455
One electron energy = -551.288625200053
Coulomb energy = 231.613926521350
Exchange-Corr. energy = -29.383685407257
Nuclear repulsion energy = 123.699197467504
Numeric. integr. density = 32.000001548311
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030680D+01
MO Center= 6.3D-02, 1.7D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054480D+00
MO Center= 3.2D-01, -2.8D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404760 3 O s 35 0.272441 2 C s
68 0.253082 3 O s
Vector 6 Occ=2.000000D+00 E=-9.299032D-01
MO Center= -1.0D-01, 4.8D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297480 1 N s 93 0.297619 4 N s
64 -0.280408 3 O s 68 -0.196933 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910185D-01
MO Center= -2.7D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358270 1 N s 93 -0.358710 4 N s
97 -0.182672 4 N s 10 0.181714 1 N s
Vector 8 Occ=2.000000D+00 E=-6.225511D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320251 2 C s 7 0.191686 1 N px
96 0.151028 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.599280D-01
MO Center= -2.9D-01, 8.2D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.212541 4 N pz 36 0.175629 2 C px
7 -0.161697 1 N px 138 -0.154259 7 H s
128 0.152671 6 H s
Vector 10 Occ=2.000000D+00 E=-5.472185D-01
MO Center= -2.8D-01, 8.0D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.209912 1 N pz 94 0.169385 4 N px
Vector 11 Occ=2.000000D+00 E=-4.798718D-01
MO Center= -2.1D-01, 7.1D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.235696 4 N px 9 -0.185361 1 N pz
118 -0.175653 5 H s 148 0.175600 8 H s
90 0.163958 4 N px 7 0.151467 1 N px
Vector 12 Occ=2.000000D+00 E=-4.346154D-01
MO Center= 6.7D-02, 1.8D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246696 2 C py 66 0.192824 3 O py
33 0.166060 2 C py 95 0.160752 4 N py
70 0.159000 3 O py 8 0.155022 1 N py
Vector 13 Occ=2.000000D+00 E=-4.247333D-01
MO Center= 5.6D-01, -7.5D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310261 3 O s 67 0.284863 3 O pz
64 0.228191 3 O s 63 0.203962 3 O pz
38 -0.190518 2 C pz 71 0.184234 3 O pz
65 0.165955 3 O px
Vector 14 Occ=2.000000D+00 E=-2.910081D-01
MO Center= -3.1D-01, 8.6D-02, -5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.293855 4 N py 8 0.285630 1 N py
99 -0.269078 4 N py 12 0.259476 1 N py
91 -0.198914 4 N py 4 0.193513 1 N py
Vector 15 Occ=2.000000D+00 E=-2.875897D-01
MO Center= 2.8D-01, -2.6D-02, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301351 3 O py 70 0.263144 3 O py
62 0.206040 3 O py 65 0.166487 3 O px
8 -0.162590 1 N py 95 -0.155164 4 N py
69 0.151205 3 O px
Vector 16 Occ=2.000000D+00 E=-2.709185D-01
MO Center= 4.2D-01, -4.5D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311426 3 O px 69 0.278610 3 O px
61 0.215334 3 O px 67 -0.192962 3 O pz
71 -0.172398 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.555840D-02
MO Center= -8.9D-01, 1.9D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.839417 6 H s 140 -0.842295 7 H s
43 0.819499 2 C s 101 0.410557 4 N s
14 0.405480 1 N s 120 -0.323118 5 H s
150 -0.322305 8 H s 10 0.294298 1 N s
97 0.294040 4 N s 139 -0.267189 7 H s
Vector 18 Occ=0.000000D+00 E= 2.323284D-03
MO Center= -5.6D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.145132 5 H s 150 -1.131797 8 H s
140 -1.116159 7 H s 130 1.106960 6 H s
44 1.046159 2 C px 46 -0.603790 2 C pz
15 0.464876 1 N px 104 -0.403261 4 N pz
139 -0.259015 7 H s 129 0.257430 6 H s
Vector 19 Occ=0.000000D+00 E= 2.138394D-02
MO Center= -2.2D-01, 9.8D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.661448 8 H s 120 1.608839 5 H s
130 -1.440584 6 H s 140 -1.444157 7 H s
43 1.082703 2 C s 14 -0.714445 1 N s
101 -0.708253 4 N s 17 -0.526992 1 N pz
104 -0.471558 4 N pz 39 0.460865 2 C s
Vector 20 Occ=0.000000D+00 E= 3.180772D-02
MO Center= -5.7D-02, 2.7D-02, 3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.228488 5 H s 150 -1.151162 8 H s
130 -0.865898 6 H s 140 0.813966 7 H s
41 0.570044 2 C py 17 -0.466902 1 N pz
129 -0.404907 6 H s 139 0.401390 7 H s
102 0.335939 4 N px 101 -0.322509 4 N s
Vector 21 Occ=0.000000D+00 E= 4.504852D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.629180 6 H s 140 -2.637074 7 H s
150 1.932535 8 H s 120 -1.913425 5 H s
102 -0.778820 4 N px 17 0.727476 1 N pz
14 -0.677386 1 N s 101 0.672344 4 N s
119 -0.388373 5 H s 149 0.384306 8 H s
Vector 22 Occ=0.000000D+00 E= 6.573900D-02
MO Center= 6.5D-02, -9.2D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.940159 2 C s 14 -2.390915 1 N s
101 -2.370114 4 N s 72 -2.354467 3 O s
120 -1.155017 5 H s 150 -1.134092 8 H s
39 0.862380 2 C s 10 0.539721 1 N s
97 0.541032 4 N s 42 0.527033 2 C pz
Vector 23 Occ=0.000000D+00 E= 6.913746D-02
MO Center= 2.6D-02, 5.5D-02, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.970642 2 C py 101 -0.655862 4 N s
104 -0.642245 4 N pz 15 0.577880 1 N px
44 0.567973 2 C px 14 0.565101 1 N s
150 -0.552457 8 H s 74 -0.524439 3 O py
120 0.517706 5 H s 16 -0.470213 1 N py
Vector 24 Occ=0.000000D+00 E= 8.841324D-02
MO Center= 3.6D-01, -3.7D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.133816 2 C s 46 -4.671748 2 C pz
101 -3.736997 4 N s 14 -3.708066 1 N s
44 -2.697678 2 C px 72 1.961013 3 O s
130 -1.841140 6 H s 140 -1.836829 7 H s
102 1.288012 4 N px 15 -1.090709 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139384D-01
MO Center= -8.7D-01, 2.2D-01, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.609790 1 N s 44 2.489051 2 C px
39 2.162654 2 C s 150 -1.903049 8 H s
119 -1.777262 5 H s 149 -1.480741 8 H s
43 1.395801 2 C s 101 -1.296460 4 N s
72 -1.288716 3 O s 129 -1.216281 6 H s
Vector 26 Occ=0.000000D+00 E= 1.140323D-01
MO Center= 3.1D-01, -1.1D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.678588 2 C px 101 -5.537957 4 N s
14 5.283753 1 N s 46 -3.838137 2 C pz
120 3.632984 5 H s 150 -3.179016 8 H s
15 1.147619 1 N px 149 0.993159 8 H s
139 0.902639 7 H s 104 -0.867681 4 N pz
Vector 27 Occ=0.000000D+00 E= 1.247701D-01
MO Center= -3.0D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.995061 4 N s 14 2.717696 1 N s
43 -2.010223 2 C s 39 -1.473957 2 C s
16 1.451454 1 N py 103 -1.437890 4 N py
46 1.221940 2 C pz 139 -0.814475 7 H s
120 -0.772513 5 H s 129 -0.737581 6 H s
Vector 28 Occ=0.000000D+00 E= 1.342634D-01
MO Center= 1.9D-01, 1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.593502 4 N pz 44 2.445695 2 C px
17 2.426107 1 N pz 140 -1.600040 7 H s
102 -1.550252 4 N px 139 -1.486008 7 H s
119 -1.415587 5 H s 14 1.299886 1 N s
97 -1.210643 4 N s 129 1.159589 6 H s
Vector 29 Occ=0.000000D+00 E= 1.347767D-01
MO Center= -1.1D+00, 1.1D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.547685 2 C s 39 2.173300 2 C s
15 -2.088059 1 N px 101 2.083407 4 N s
46 1.794803 2 C pz 120 -1.747488 5 H s
14 1.664588 1 N s 17 -1.533609 1 N pz
102 1.522520 4 N px 150 -1.443613 8 H s
Vector 30 Occ=0.000000D+00 E= 1.469507D-01
MO Center= -6.2D-01, 1.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.701134 4 N px 15 2.253837 1 N px
130 2.261156 6 H s 140 -2.168291 7 H s
17 -1.853279 1 N pz 101 1.753961 4 N s
14 -1.740220 1 N s 44 -1.583125 2 C px
119 1.073486 5 H s 149 -1.030979 8 H s
Vector 31 Occ=0.000000D+00 E= 1.564265D-01
MO Center= -3.2D-01, 9.6D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.211037 5 H s 150 2.213193 8 H s
140 -1.977773 7 H s 130 -1.956524 6 H s
72 1.331342 3 O s 17 -1.187018 1 N pz
104 -1.102731 4 N pz 149 -0.959017 8 H s
10 0.934701 1 N s 14 -0.927722 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726320D-01
MO Center= -3.5D-01, 1.1D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.028972 6 H s 140 3.039383 7 H s
150 -2.829715 8 H s 120 2.809946 5 H s
102 1.723362 4 N px 17 -1.562897 1 N pz
14 1.210521 1 N s 101 -1.121250 4 N s
129 0.873912 6 H s 139 -0.852831 7 H s
Vector 33 Occ=0.000000D+00 E= 1.932262D-01
MO Center= -1.6D-01, 2.1D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.696156 4 N s 14 5.560757 1 N s
129 -3.742848 6 H s 139 3.681560 7 H s
17 -2.756980 1 N pz 102 2.590484 4 N px
16 2.561038 1 N py 45 -2.228757 2 C py
103 2.159253 4 N py 130 -1.509129 6 H s
Vector 34 Occ=0.000000D+00 E= 2.046355D-01
MO Center= -1.7D-01, 2.2D-02, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.738767 2 C s 17 3.640366 1 N pz
139 3.268347 7 H s 129 3.055492 6 H s
104 2.771929 4 N pz 119 -2.590543 5 H s
102 2.494114 4 N px 149 -2.199085 8 H s
39 -1.704994 2 C s 14 1.392826 1 N s
Vector 35 Occ=0.000000D+00 E= 2.126219D-01
MO Center= -1.1D-01, 1.3D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.300047 8 H s 119 4.053078 5 H s
102 3.656164 4 N px 17 -3.015394 1 N pz
101 1.799070 4 N s 14 -1.684090 1 N s
150 -1.463063 8 H s 15 1.450884 1 N px
120 1.407801 5 H s 10 -1.186835 1 N s
Vector 36 Occ=0.000000D+00 E= 2.408292D-01
MO Center= -1.2D-01, 5.9D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.856047 2 C s 101 -13.418441 4 N s
14 -13.136253 1 N s 39 5.732458 2 C s
46 -3.367676 2 C pz 129 2.712809 6 H s
139 2.625472 7 H s 15 -2.124215 1 N px
149 1.921988 8 H s 119 1.877103 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489005D-01
MO Center= 1.2D-01, -1.0D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.435063 1 N s 101 -9.945286 4 N s
44 5.155650 2 C px 15 4.387506 1 N px
104 -3.901656 4 N pz 46 -2.791457 2 C pz
120 2.172471 5 H s 150 -2.138295 8 H s
10 -2.126734 1 N s 97 2.076210 4 N s
Vector 38 Occ=0.000000D+00 E= 2.628842D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.423588 2 C s 72 -4.813669 3 O s
43 4.467359 2 C s 75 4.026610 3 O pz
46 -3.775801 2 C pz 17 2.708984 1 N pz
73 2.337708 3 O px 101 -2.269231 4 N s
102 2.183204 4 N px 44 -2.030570 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838523D-01
MO Center= 5.8D-01, -6.9D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.627517 2 C py 74 -2.410886 3 O py
17 -1.589590 1 N pz 102 1.477756 4 N px
119 1.102010 5 H s 149 -1.053574 8 H s
103 -0.899030 4 N py 130 -0.763939 6 H s
140 0.766527 7 H s 16 -0.732945 1 N py
Vector 40 Occ=0.000000D+00 E= 2.900714D-01
MO Center= -1.7D-01, 6.1D-02, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.937158 1 N s 101 4.922692 4 N s
39 -4.885733 2 C s 46 2.044207 2 C pz
97 1.576978 4 N s 10 1.560624 1 N s
129 -1.422831 6 H s 149 -1.369872 8 H s
139 -1.317839 7 H s 119 -1.294311 5 H s
Vector 41 Occ=0.000000D+00 E= 3.231339D-01
MO Center= 5.4D-01, -5.5D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.341900 1 N s 101 -10.366623 4 N s
44 8.297931 2 C px 46 -4.351743 2 C pz
73 -2.700494 3 O px 150 -2.602666 8 H s
120 2.485377 5 H s 40 2.336397 2 C px
119 -2.279833 5 H s 149 2.001921 8 H s
Vector 42 Occ=0.000000D+00 E= 3.249491D-01
MO Center= 3.0D-01, -5.1D-02, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.486599 3 O s 101 -6.709122 4 N s
43 5.538368 2 C s 14 -5.345092 1 N s
46 -4.327010 2 C pz 104 -2.100439 4 N pz
149 2.063723 8 H s 68 -1.910553 3 O s
44 -1.791981 2 C px 39 -1.740878 2 C s
Vector 43 Occ=0.000000D+00 E= 3.908105D-01
MO Center= -5.1D-02, 3.4D-02, -9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.201190 4 N s 14 2.141794 1 N s
44 1.918205 2 C px 139 1.501023 7 H s
129 -1.443989 6 H s 40 -1.158959 2 C px
46 -1.162381 2 C pz 100 0.984067 4 N pz
140 -0.894708 7 H s 130 0.883589 6 H s
Vector 44 Occ=0.000000D+00 E= 4.196667D-01
MO Center= 7.1D-02, 2.3D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.222212 3 O s 42 -3.207930 2 C pz
149 -2.607609 8 H s 119 -2.560242 5 H s
46 -2.327716 2 C pz 14 -2.078646 1 N s
101 -2.081873 4 N s 139 2.036692 7 H s
129 2.007926 6 H s 40 -1.854442 2 C px
Vector 45 Occ=0.000000D+00 E= 4.925604D-01
MO Center= -1.2D+00, 2.0D-01, -9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.890028 2 C s 129 -3.246873 6 H s
43 2.851694 2 C s 15 -2.698862 1 N px
44 -2.241267 2 C px 139 1.952055 7 H s
14 -1.880362 1 N s 35 -1.856384 2 C s
119 -1.778921 5 H s 40 -1.677449 2 C px
Vector 46 Occ=0.000000D+00 E= 4.940302D-01
MO Center= 5.5D-01, -1.8D-02, -1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.629499 2 C s 43 4.802035 2 C s
35 -3.146893 2 C s 139 -2.626590 7 H s
101 -2.598626 4 N s 104 -2.449924 4 N pz
72 -2.311271 3 O s 14 -2.161934 1 N s
56 -1.753243 2 C dyy 58 -1.681848 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.411074D-01
MO Center= -4.0D-01, 7.4D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.705861 2 C s 14 -9.682922 1 N s
101 -9.444633 4 N s 43 8.348373 2 C s
35 -4.731357 2 C s 10 -4.543911 1 N s
97 -4.518365 4 N s 119 3.075729 5 H s
149 3.087965 8 H s 42 -2.762734 2 C pz
center of mass
--------------
x = 0.03574807 y = 0.04901335 z = 0.07185626
moments of inertia (a.u.)
------------------
164.301515852127 -5.052693017397 5.745999883457
-5.052693017397 330.823169435123 19.277766673201
5.745999883457 19.277766673201 173.585556695911
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.772472 -0.156095 -0.156095 -0.460282
1 0 1 0 0.149645 -0.863675 -0.863675 1.876994
1 0 0 1 -1.349261 -0.426722 -0.426722 -0.495817
2 2 0 0 -14.625653 -58.017931 -58.017931 101.410208
2 1 1 0 -1.509639 -1.392087 -1.392087 1.274535
2 1 0 1 -2.577326 2.403189 2.403189 -7.383704
2 0 2 0 -19.569461 -10.836457 -10.836457 2.103453
2 0 1 1 0.708321 5.279112 5.279112 -9.849903
2 0 0 2 -17.209454 -54.529694 -54.529694 91.849933
Line search:
step= 1.00 grad=-3.1D-05 hess= 1.2D-05 energy= -225.359187 mode=downhill
new step= 1.31 predicted energy= -225.359188
--------
Step 21
--------
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 -1.31699817 -0.05332970 0.04052910
2 C 6.0000 0.06249700 0.01734984 0.11358601
3 O 8.0000 0.66989376 -0.09215637 1.16225555
4 N 7.0000 0.69781099 0.22343593 -1.09848345
5 H 1.0000 -1.77447269 0.06152481 0.93041874
6 H 1.0000 -1.78519682 0.37945697 -0.74119001
7 H 1.0000 0.23246855 -0.04278552 -1.95077029
8 H 1.0000 1.68596762 0.03588681 -1.07690690
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.6942899677
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4562015415 1.8739933433 -0.4999618363
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2792.3
Time prior to 1st pass: 2792.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591880602 -3.49D+02 1.57D-05 7.67D-06 2803.4
d= 0,ls=0.0,diis 2 -225.3591890402 -9.80D-07 3.51D-06 3.84D-07 2814.5
Total DFT energy = -225.359189040243
One electron energy = -551.278357737854
Coulomb energy = 231.607837465882
Exchange-Corr. energy = -29.382958735952
Nuclear repulsion energy = 123.694289967680
Numeric. integr. density = 32.000001487841
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030676D+01
MO Center= 6.2D-02, 1.7D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054351D+00
MO Center= 3.2D-01, -2.8D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404559 3 O s 35 0.272515 2 C s
68 0.252986 3 O s
Vector 6 Occ=2.000000D+00 E=-9.298956D-01
MO Center= -1.0D-01, 4.8D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297569 1 N s 93 0.297248 4 N s
64 -0.280815 3 O s 68 -0.197211 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910219D-01
MO Center= -2.7D-01, 7.9D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358095 1 N s 93 -0.358915 4 N s
97 -0.182805 4 N s 10 0.181507 1 N s
Vector 8 Occ=2.000000D+00 E=-6.225773D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320178 2 C s 7 0.191802 1 N px
96 0.150919 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.598837D-01
MO Center= -2.9D-01, 8.2D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.213208 4 N pz 36 0.175700 2 C px
7 -0.161661 1 N px 138 -0.154918 7 H s
128 0.151886 6 H s
Vector 10 Occ=2.000000D+00 E=-5.471420D-01
MO Center= -2.8D-01, 7.9D-02, -4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.210263 1 N pz 94 0.169458 4 N px
Vector 11 Occ=2.000000D+00 E=-4.798332D-01
MO Center= -2.1D-01, 7.1D-02, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.235603 4 N px 9 -0.185680 1 N pz
118 -0.175778 5 H s 148 0.175512 8 H s
90 0.163897 4 N px 7 0.151390 1 N px
Vector 12 Occ=2.000000D+00 E=-4.346028D-01
MO Center= 6.5D-02, 1.8D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246647 2 C py 66 0.192695 3 O py
33 0.166018 2 C py 95 0.160691 4 N py
70 0.158891 3 O py 8 0.155325 1 N py
Vector 13 Occ=2.000000D+00 E=-4.246790D-01
MO Center= 5.6D-01, -7.5D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310164 3 O s 67 0.284876 3 O pz
64 0.228095 3 O s 63 0.203953 3 O pz
38 -0.190454 2 C pz 71 0.184283 3 O pz
65 0.165960 3 O px
Vector 14 Occ=2.000000D+00 E=-2.910584D-01
MO Center= -3.2D-01, 8.1D-02, -5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.291308 4 N py 8 0.288110 1 N py
99 -0.266647 4 N py 12 0.261671 1 N py
91 -0.197175 4 N py 4 0.195216 1 N py
Vector 15 Occ=2.000000D+00 E=-2.875896D-01
MO Center= 3.0D-01, -2.2D-02, 5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301483 3 O py 70 0.263257 3 O py
62 0.206137 3 O py 65 0.166594 3 O px
95 -0.159577 4 N py 8 -0.158032 1 N py
69 0.151372 3 O px 99 -0.150846 4 N py
Vector 16 Occ=2.000000D+00 E=-2.708724D-01
MO Center= 4.2D-01, -4.5D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311444 3 O px 69 0.278639 3 O px
61 0.215351 3 O px 67 -0.193157 3 O pz
71 -0.172587 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.556977D-02
MO Center= -9.0D-01, 2.0D-01, -1.6D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.840905 6 H s 140 -0.840485 7 H s
43 0.819741 2 C s 101 0.409825 4 N s
14 0.405695 1 N s 120 -0.324244 5 H s
150 -0.321320 8 H s 10 0.294905 1 N s
97 0.293554 4 N s 139 -0.266317 7 H s
Vector 18 Occ=0.000000D+00 E= 2.284509D-03
MO Center= -5.5D-01, 1.4D-01, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.142977 5 H s 150 -1.130428 8 H s
140 -1.118284 7 H s 130 1.105005 6 H s
44 1.045046 2 C px 46 -0.603480 2 C pz
15 0.464438 1 N px 104 -0.403764 4 N pz
139 -0.259825 7 H s 129 0.257515 6 H s
Vector 19 Occ=0.000000D+00 E= 2.137946D-02
MO Center= -2.3D-01, 9.9D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.656534 8 H s 120 1.613448 5 H s
130 -1.444708 6 H s 140 -1.440496 7 H s
43 1.083708 2 C s 14 -0.713118 1 N s
101 -0.710972 4 N s 17 -0.527657 1 N pz
104 -0.470524 4 N pz 39 0.461346 2 C s
Vector 20 Occ=0.000000D+00 E= 3.173106D-02
MO Center= -4.9D-02, 2.6D-02, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.225378 5 H s 150 -1.162143 8 H s
130 -0.861627 6 H s 140 0.818918 7 H s
41 0.569277 2 C py 17 -0.465407 1 N pz
129 -0.404519 6 H s 139 0.402713 7 H s
102 0.339727 4 N px 101 -0.326253 4 N s
Vector 21 Occ=0.000000D+00 E= 4.504336D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.638005 7 H s 130 2.622099 6 H s
150 1.930417 8 H s 120 -1.909823 5 H s
102 -0.777414 4 N px 17 0.724741 1 N pz
14 -0.679803 1 N s 101 0.667130 4 N s
119 -0.387988 5 H s 149 0.383818 8 H s
Vector 22 Occ=0.000000D+00 E= 6.572286D-02
MO Center= 6.2D-02, 1.5D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.941816 2 C s 14 -2.388380 1 N s
101 -2.374811 4 N s 72 -2.353152 3 O s
120 -1.147553 5 H s 150 -1.139868 8 H s
39 0.862295 2 C s 10 0.541134 1 N s
97 0.540045 4 N s 130 -0.533433 6 H s
Vector 23 Occ=0.000000D+00 E= 6.912992D-02
MO Center= 2.7D-02, 3.2D-02, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.971030 2 C py 104 -0.638841 4 N pz
101 -0.631090 4 N s 14 0.586789 1 N s
15 0.582749 1 N px 44 0.567183 2 C px
150 -0.545103 8 H s 120 0.528556 5 H s
74 -0.523680 3 O py 16 -0.469610 1 N py
Vector 24 Occ=0.000000D+00 E= 8.842079D-02
MO Center= 3.6D-01, -3.7D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.134266 2 C s 46 -4.671543 2 C pz
101 -3.734695 4 N s 14 -3.711000 1 N s
44 -2.700628 2 C px 72 1.962055 3 O s
130 -1.842453 6 H s 140 -1.838096 7 H s
102 1.287595 4 N px 15 -1.091080 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139038D-01
MO Center= -8.2D-01, 2.2D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.149098 2 C px 14 3.894953 1 N s
101 -2.717076 4 N s 150 -2.667545 8 H s
46 -2.164758 2 C pz 39 1.867590 2 C s
119 -1.675482 5 H s 120 1.485684 5 H s
129 -1.236419 6 H s 43 1.192874 2 C s
Vector 26 Occ=0.000000D+00 E= 1.140543D-01
MO Center= 2.5D-01, -1.1D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.788188 2 C px 101 -5.010616 4 N s
14 4.408485 1 N s 46 -3.390506 2 C pz
120 3.360368 5 H s 150 -2.565437 8 H s
39 -1.369222 2 C s 149 1.349901 8 H s
15 1.185246 1 N px 139 1.079121 7 H s
Vector 27 Occ=0.000000D+00 E= 1.247322D-01
MO Center= -3.0D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.981018 4 N s 14 2.739879 1 N s
43 -2.010191 2 C s 39 -1.474628 2 C s
16 1.453526 1 N py 103 -1.436175 4 N py
46 1.210295 2 C pz 139 -0.812039 7 H s
120 -0.763548 5 H s 129 -0.741214 6 H s
Vector 28 Occ=0.000000D+00 E= 1.342505D-01
MO Center= 1.5D-01, 1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.554123 4 N pz 17 2.485726 1 N pz
44 2.468331 2 C px 102 -1.607799 4 N px
140 -1.597545 7 H s 139 -1.495246 7 H s
119 -1.414845 5 H s 14 1.235481 1 N s
129 1.200054 6 H s 97 -1.179274 4 N s
Vector 29 Occ=0.000000D+00 E= 1.347770D-01
MO Center= -1.0D+00, 1.1D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.599230 2 C s 39 2.217742 2 C s
15 -2.099198 1 N px 101 2.089361 4 N s
46 1.752697 2 C pz 120 -1.760593 5 H s
14 1.719198 1 N s 150 -1.487402 8 H s
102 1.452128 4 N px 17 -1.424466 1 N pz
Vector 30 Occ=0.000000D+00 E= 1.469321D-01
MO Center= -6.1D-01, 1.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.705904 4 N px 15 2.247270 1 N px
130 2.253104 6 H s 140 -2.168253 7 H s
17 -1.863752 1 N pz 101 1.756459 4 N s
14 -1.740810 1 N s 44 -1.592411 2 C px
119 1.078612 5 H s 149 -1.030348 8 H s
Vector 31 Occ=0.000000D+00 E= 1.563698D-01
MO Center= -3.4D-01, 9.8D-02, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.227314 5 H s 150 2.195544 8 H s
130 -1.972603 6 H s 140 -1.959289 7 H s
72 1.330790 3 O s 17 -1.187457 1 N pz
104 -1.097952 4 N pz 149 -0.957373 8 H s
10 0.928247 1 N s 97 0.928415 4 N s
Vector 32 Occ=0.000000D+00 E= 1.725799D-01
MO Center= -3.3D-01, 1.1D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.053686 7 H s 130 -3.006122 6 H s
150 -2.845908 8 H s 120 2.792331 5 H s
102 1.730060 4 N px 17 -1.533969 1 N pz
14 1.217946 1 N s 101 -1.106119 4 N s
129 0.889256 6 H s 139 -0.849945 7 H s
Vector 33 Occ=0.000000D+00 E= 1.931848D-01
MO Center= -1.6D-01, 1.6D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.696379 4 N s 14 5.557618 1 N s
129 -3.750030 6 H s 139 3.660975 7 H s
17 -2.774507 1 N pz 16 2.570390 1 N py
102 2.581773 4 N px 45 -2.234482 2 C py
103 2.165144 4 N py 130 -1.517473 6 H s
Vector 34 Occ=0.000000D+00 E= 2.045573D-01
MO Center= -1.7D-01, 2.5D-02, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.747636 2 C s 17 3.631996 1 N pz
139 3.293737 7 H s 129 3.028662 6 H s
104 2.777636 4 N pz 119 -2.586522 5 H s
102 2.501820 4 N px 149 -2.193516 8 H s
39 -1.698956 2 C s 14 1.436939 1 N s
Vector 35 Occ=0.000000D+00 E= 2.126368D-01
MO Center= -1.1D-01, 1.3D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.307298 8 H s 119 4.045850 5 H s
102 3.652753 4 N px 17 -3.008748 1 N pz
101 1.830999 4 N s 14 -1.690881 1 N s
150 -1.460681 8 H s 15 1.452675 1 N px
120 1.409019 5 H s 10 -1.184773 1 N s
Vector 36 Occ=0.000000D+00 E= 2.408261D-01
MO Center= -1.2D-01, 5.8D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.854516 2 C s 101 -13.416689 4 N s
14 -13.133257 1 N s 39 5.734870 2 C s
46 -3.367255 2 C pz 129 2.709907 6 H s
139 2.631530 7 H s 15 -2.120456 1 N px
149 1.914923 8 H s 119 1.881432 5 H s
Vector 37 Occ=0.000000D+00 E= 2.488949D-01
MO Center= 1.2D-01, -9.9D-03, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.432030 1 N s 101 -9.953762 4 N s
44 5.154638 2 C px 15 4.389620 1 N px
104 -3.900575 4 N pz 46 -2.794608 2 C pz
120 2.174431 5 H s 150 -2.139302 8 H s
10 -2.125446 1 N s 97 2.077781 4 N s
Vector 38 Occ=0.000000D+00 E= 2.628375D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.425266 2 C s 72 -4.811690 3 O s
43 4.451312 2 C s 75 4.026903 3 O pz
46 -3.767568 2 C pz 17 2.694497 1 N pz
73 2.335128 3 O px 101 -2.257622 4 N s
102 2.181107 4 N px 44 -2.032132 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838598D-01
MO Center= 5.8D-01, -7.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626311 2 C py 74 -2.410132 3 O py
17 -1.591710 1 N pz 102 1.476767 4 N px
119 1.095431 5 H s 149 -1.058160 8 H s
103 -0.899523 4 N py 140 0.769217 7 H s
130 -0.762242 6 H s 16 -0.729980 1 N py
Vector 40 Occ=0.000000D+00 E= 2.901476D-01
MO Center= -1.7D-01, 6.2D-02, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.933408 1 N s 101 4.932065 4 N s
39 -4.881104 2 C s 46 2.037193 2 C pz
97 1.581215 4 N s 10 1.560478 1 N s
129 -1.414596 6 H s 149 -1.372291 8 H s
139 -1.319607 7 H s 119 -1.297614 5 H s
Vector 41 Occ=0.000000D+00 E= 3.231516D-01
MO Center= 5.7D-01, -5.1D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.462018 1 N s 101 -10.219876 4 N s
44 8.338216 2 C px 46 -4.256976 2 C pz
73 -2.682696 3 O px 150 -2.615050 8 H s
120 2.462740 5 H s 40 2.340270 2 C px
119 -2.315451 5 H s 149 1.959246 8 H s
Vector 42 Occ=0.000000D+00 E= 3.249282D-01
MO Center= 2.7D-01, -5.4D-02, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.463482 3 O s 101 -6.935935 4 N s
43 5.542784 2 C s 14 -5.109837 1 N s
46 -4.427294 2 C pz 104 -2.115806 4 N pz
149 2.104582 8 H s 68 -1.908277 3 O s
130 -1.745903 6 H s 39 -1.734271 2 C s
Vector 43 Occ=0.000000D+00 E= 3.908342D-01
MO Center= -5.2D-02, 3.5D-02, -9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.190182 4 N s 14 2.130248 1 N s
44 1.914116 2 C px 139 1.497589 7 H s
129 -1.440292 6 H s 40 -1.156454 2 C px
46 -1.154605 2 C pz 100 0.983015 4 N pz
140 -0.893380 7 H s 130 0.887826 6 H s
Vector 44 Occ=0.000000D+00 E= 4.196171D-01
MO Center= 7.2D-02, 2.2D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.222183 3 O s 42 -3.201485 2 C pz
149 -2.610810 8 H s 119 -2.554704 5 H s
46 -2.329156 2 C pz 14 -2.073510 1 N s
101 -2.083091 4 N s 139 2.039997 7 H s
129 2.002147 6 H s 40 -1.855714 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924124D-01
MO Center= -1.2D+00, 2.0D-01, -7.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.120331 2 C s 129 -3.238035 6 H s
43 2.951558 2 C s 15 -2.708168 1 N px
44 -2.224158 2 C px 14 -1.933363 1 N s
35 -1.920756 2 C s 139 1.894534 7 H s
119 -1.775901 5 H s 40 -1.660813 2 C px
Vector 46 Occ=0.000000D+00 E= 4.940790D-01
MO Center= 5.7D-01, -2.0D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.487649 2 C s 43 4.750013 2 C s
35 -3.109284 2 C s 139 -2.666160 7 H s
101 -2.585863 4 N s 104 -2.474392 4 N pz
72 -2.274814 3 O s 14 -2.130462 1 N s
56 -1.732290 2 C dyy 58 -1.660182 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.410656D-01
MO Center= -4.0D-01, 7.7D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.694148 2 C s 14 -9.674875 1 N s
101 -9.447017 4 N s 43 8.342827 2 C s
35 -4.728503 2 C s 10 -4.547051 1 N s
97 -4.520798 4 N s 119 3.082491 5 H s
149 3.087058 8 H s 42 -2.766114 2 C pz
center of mass
--------------
x = 0.03589354 y = 0.04890664 z = 0.07170595
moments of inertia (a.u.)
------------------
164.323850531621 -5.074788149765 5.725068916376
-5.074788149765 330.821283710737 19.270489296552
5.725068916376 19.270489296552 173.569755940075
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.773511 -0.158655 -0.158655 -0.456202
1 0 1 0 0.150478 -0.861758 -0.861758 1.873993
1 0 0 1 -1.349568 -0.424803 -0.424803 -0.499962
2 2 0 0 -14.623667 -58.013226 -58.013226 101.402786
2 1 1 0 -1.510932 -1.397655 -1.397655 1.284378
2 1 0 1 -2.580998 2.396687 2.396687 -7.374372
2 0 2 0 -19.568017 -10.837496 -10.837496 2.106976
2 0 1 1 0.707968 5.277504 5.277504 -9.847039
2 0 0 2 -17.214106 -54.535491 -54.535491 91.856876
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.488766 -0.100779 0.076589 0.001163 -0.000689 0.001751
2 C 0.118102 0.032786 0.214646 -0.000878 0.000139 -0.000411
3 O 1.265916 -0.174150 2.196345 0.000407 -0.000287 0.000886
4 N 1.318672 0.422233 -2.075833 0.000596 -0.000302 0.000552
5 H -3.353267 0.116265 1.758236 -0.000269 0.000459 0.000795
6 H -3.373533 0.717070 -1.400646 -0.000949 0.000089 -0.002222
7 H 0.439302 -0.080853 -3.686421 -0.000055 0.000620 -0.000978
8 H 3.186017 0.067816 -2.035059 -0.000015 -0.000029 -0.000375
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.03 |
----------------------------------------
| WALL | 0.04 | 33.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -225.35918904 -2.1D-05 0.00222 0.00081 0.00312 0.01002 2856.8
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2854.1
Time prior to 1st pass: 2854.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3591989235 -3.49D+02 4.02D-05 4.28D-05 2865.0
d= 0,ls=0.0,diis 2 -225.3592041362 -5.21D-06 7.93D-06 1.86D-06 2876.1
d= 0,ls=0.0,diis 3 -225.3592041208 1.54D-08 4.26D-06 2.11D-06 2887.4
Total DFT energy = -225.359204120781
One electron energy = -551.309460408105
Coulomb energy = 231.621061682911
Exchange-Corr. energy = -29.383912083686
Nuclear repulsion energy = 123.713106688099
Numeric. integr. density = 32.000001308676
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030675D+01
MO Center= 6.3D-02, 1.7D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054775D+00
MO Center= 3.2D-01, -2.8D-02, 5.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405192 3 O s 35 0.272319 2 C s
68 0.253289 3 O s
Vector 6 Occ=2.000000D+00 E=-9.300437D-01
MO Center= -1.1D-01, 4.9D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298324 1 N s 93 0.297177 4 N s
64 -0.279698 3 O s 68 -0.196486 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909992D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357742 1 N s 93 -0.359149 4 N s
97 -0.182765 4 N s 10 0.181613 1 N s
Vector 8 Occ=2.000000D+00 E=-6.224316D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320399 2 C s 7 0.192056 1 N px
96 0.150728 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.599890D-01
MO Center= -3.1D-01, 8.3D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210751 4 N pz 36 0.175123 2 C px
7 -0.161307 1 N px 128 0.154747 6 H s
138 -0.152346 7 H s
Vector 10 Occ=2.000000D+00 E=-5.472580D-01
MO Center= -2.7D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.208315 1 N pz 94 0.169661 4 N px
Vector 11 Occ=2.000000D+00 E=-4.796400D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236013 4 N px 9 -0.184679 1 N pz
118 -0.175323 5 H s 148 0.175725 8 H s
90 0.164155 4 N px 7 0.151921 1 N px
Vector 12 Occ=2.000000D+00 E=-4.347315D-01
MO Center= 6.8D-02, 1.9D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246749 2 C py 66 0.193155 3 O py
33 0.166114 2 C py 95 0.160483 4 N py
70 0.159267 3 O py 8 0.154653 1 N py
Vector 13 Occ=2.000000D+00 E=-4.249919D-01
MO Center= 5.6D-01, -7.5D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310382 3 O s 67 0.284763 3 O pz
64 0.228257 3 O s 63 0.203918 3 O pz
38 -0.190555 2 C pz 71 0.184068 3 O pz
65 0.166087 3 O px
Vector 14 Occ=2.000000D+00 E=-2.909998D-01
MO Center= -3.0D-01, 8.9D-02, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.294879 4 N py 8 0.284186 1 N py
99 -0.269978 4 N py 12 0.258185 1 N py
91 -0.199652 4 N py 4 0.192534 1 N py
Vector 15 Occ=2.000000D+00 E=-2.878739D-01
MO Center= 2.7D-01, -2.8D-02, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300841 3 O py 70 0.262644 3 O py
62 0.205685 3 O py 65 0.167071 3 O px
8 -0.164634 1 N py 95 -0.152517 4 N py
69 0.151671 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710266D-01
MO Center= 4.2D-01, -4.4D-02, 7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310939 3 O px 69 0.278138 3 O px
61 0.214985 3 O px 67 -0.192731 3 O pz
71 -0.172204 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.545201D-02
MO Center= -8.9D-01, 1.9D-01, -1.6D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.843782 7 H s 130 -0.837606 6 H s
43 0.820504 2 C s 101 0.410860 4 N s
14 0.404791 1 N s 120 -0.324100 5 H s
150 -0.324480 8 H s 10 0.293313 1 N s
97 0.293982 4 N s 139 -0.267072 7 H s
Vector 18 Occ=0.000000D+00 E= 2.371712D-03
MO Center= -5.6D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.147274 5 H s 150 -1.131921 8 H s
140 -1.114270 7 H s 130 1.107619 6 H s
44 1.046292 2 C px 46 -0.603582 2 C pz
15 0.465665 1 N px 104 -0.403378 4 N pz
139 -0.258588 7 H s 129 0.257138 6 H s
Vector 19 Occ=0.000000D+00 E= 2.144225D-02
MO Center= -2.2D-01, 9.6D-02, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.664140 8 H s 120 1.606475 5 H s
130 -1.443506 6 H s 140 -1.448119 7 H s
43 1.089898 2 C s 14 -0.717784 1 N s
101 -0.708143 4 N s 17 -0.526482 1 N pz
104 -0.470223 4 N pz 39 0.461967 2 C s
Vector 20 Occ=0.000000D+00 E= 3.174270D-02
MO Center= -5.9D-02, 2.8D-02, 3.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.243185 5 H s 150 -1.160350 8 H s
130 -0.880607 6 H s 140 0.823650 7 H s
41 0.567949 2 C py 17 -0.473641 1 N pz
129 -0.407814 6 H s 139 0.402999 7 H s
102 0.339496 4 N px 101 -0.330233 4 N s
Vector 21 Occ=0.000000D+00 E= 4.511426D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.626538 6 H s 140 -2.628360 7 H s
150 1.922809 8 H s 120 -1.902901 5 H s
102 -0.774473 4 N px 17 0.723777 1 N pz
14 -0.667056 1 N s 101 0.668534 4 N s
119 -0.387530 5 H s 149 0.383188 8 H s
Vector 22 Occ=0.000000D+00 E= 6.572025D-02
MO Center= 7.1D-02, -3.8D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.935382 2 C s 14 -2.389752 1 N s
72 -2.358723 3 O s 101 -2.361424 4 N s
120 -1.163916 5 H s 150 -1.130111 8 H s
39 0.867307 2 C s 97 0.541437 4 N s
10 0.537172 1 N s 140 -0.531752 7 H s
Vector 23 Occ=0.000000D+00 E= 6.914625D-02
MO Center= 2.4D-02, 8.2D-02, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.971711 2 C py 101 -0.670081 4 N s
104 -0.644929 4 N pz 15 0.573795 1 N px
150 -0.565756 8 H s 44 0.557106 2 C px
14 0.528836 1 N s 74 -0.524417 3 O py
120 0.509763 5 H s 16 -0.471278 1 N py
Vector 24 Occ=0.000000D+00 E= 8.840995D-02
MO Center= 3.6D-01, -3.7D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.145371 2 C s 46 -4.676220 2 C pz
101 -3.745073 4 N s 14 -3.713807 1 N s
44 -2.695938 2 C px 72 1.959855 3 O s
130 -1.845808 6 H s 140 -1.842058 7 H s
102 1.283914 4 N px 15 -1.091215 1 N px
Vector 25 Occ=0.000000D+00 E= 1.140091D-01
MO Center= 1.4D-01, -4.6D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.121988 2 C px 14 5.856603 1 N s
101 -5.653225 4 N s 46 -4.009038 2 C pz
150 -3.634858 8 H s 120 3.612078 5 H s
104 -0.983675 4 N pz 15 0.978157 1 N px
73 -0.766370 3 O px 129 -0.628818 6 H s
Vector 26 Occ=0.000000D+00 E= 1.141011D-01
MO Center= -7.1D-01, 1.6D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.323797 2 C s 119 -1.733303 5 H s
149 -1.731372 8 H s 43 1.523626 2 C s
72 -1.358217 3 O s 10 1.207240 1 N s
97 1.204554 4 N s 102 1.102793 4 N px
129 -1.058698 6 H s 139 -1.039816 7 H s
Vector 27 Occ=0.000000D+00 E= 1.247073D-01
MO Center= -3.0D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.022018 4 N s 14 2.720218 1 N s
43 -2.004666 2 C s 39 -1.474287 2 C s
16 1.448564 1 N py 103 -1.443059 4 N py
46 1.225046 2 C pz 139 -0.817759 7 H s
120 -0.775539 5 H s 129 -0.740862 6 H s
Vector 28 Occ=0.000000D+00 E= 1.342572D-01
MO Center= 6.7D-02, 1.1D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.576773 1 N pz 44 2.487177 2 C px
104 -2.472625 4 N pz 102 -1.699595 4 N px
140 -1.591988 7 H s 139 -1.498921 7 H s
119 -1.391281 5 H s 129 1.270513 6 H s
45 -1.177716 2 C py 130 1.134574 6 H s
Vector 29 Occ=0.000000D+00 E= 1.348277D-01
MO Center= -9.3D-01, 1.1D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.665229 2 C s 39 2.274229 2 C s
101 2.117295 4 N s 15 -2.096916 1 N px
14 1.790091 1 N s 120 -1.778240 5 H s
46 1.686521 2 C pz 150 -1.540809 8 H s
102 1.323680 4 N px 10 -1.294823 1 N s
Vector 30 Occ=0.000000D+00 E= 1.470348D-01
MO Center= -6.2D-01, 1.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.719256 4 N px 15 2.249989 1 N px
130 2.238904 6 H s 140 -2.157049 7 H s
17 -1.876865 1 N pz 101 1.746919 4 N s
14 -1.728708 1 N s 44 -1.584209 2 C px
119 1.070954 5 H s 149 -1.045773 8 H s
Vector 31 Occ=0.000000D+00 E= 1.565232D-01
MO Center= -3.1D-01, 9.4D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.229666 8 H s 120 2.201434 5 H s
140 -1.984546 7 H s 130 -1.962132 6 H s
72 1.330407 3 O s 17 -1.180248 1 N pz
104 -1.100373 4 N pz 149 -0.947941 8 H s
10 0.930065 1 N s 14 -0.920421 1 N s
Vector 32 Occ=0.000000D+00 E= 1.727417D-01
MO Center= -3.7D-01, 1.1D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.052327 6 H s 140 3.032582 7 H s
120 2.811619 5 H s 150 -2.808417 8 H s
102 1.699788 4 N px 17 -1.581212 1 N pz
14 1.206693 1 N s 101 -1.146255 4 N s
139 -0.858237 7 H s 129 0.853513 6 H s
Vector 33 Occ=0.000000D+00 E= 1.932379D-01
MO Center= -1.5D-01, 3.1D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.693433 4 N s 14 5.577387 1 N s
129 -3.724450 6 H s 139 3.708808 7 H s
17 -2.720712 1 N pz 102 2.619124 4 N px
16 2.567373 1 N py 45 -2.238834 2 C py
103 2.172475 4 N py 130 -1.477197 6 H s
Vector 34 Occ=0.000000D+00 E= 2.046114D-01
MO Center= -1.7D-01, 2.7D-02, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.793021 2 C s 17 3.631120 1 N pz
139 3.229958 7 H s 129 3.111249 6 H s
104 2.763128 4 N pz 119 -2.550833 5 H s
102 2.494553 4 N px 149 -2.233178 8 H s
39 -1.713416 2 C s 14 1.336044 1 N s
Vector 35 Occ=0.000000D+00 E= 2.127460D-01
MO Center= -1.2D-01, 1.1D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.273933 8 H s 119 4.089132 5 H s
102 3.615123 4 N px 17 -3.048903 1 N pz
101 1.835258 4 N s 14 -1.800484 1 N s
150 -1.457952 8 H s 15 1.414586 1 N px
120 1.409104 5 H s 10 -1.168683 1 N s
Vector 36 Occ=0.000000D+00 E= 2.408906D-01
MO Center= -1.2D-01, 6.0D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.854100 2 C s 101 -13.380344 4 N s
14 -13.169261 1 N s 39 5.731787 2 C s
46 -3.351430 2 C pz 129 2.720315 6 H s
139 2.634727 7 H s 15 -2.142515 1 N px
149 1.930658 8 H s 119 1.867079 5 H s
Vector 37 Occ=0.000000D+00 E= 2.489025D-01
MO Center= 1.2D-01, -5.5D-03, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.374645 1 N s 101 -9.976449 4 N s
44 5.148008 2 C px 15 4.387850 1 N px
104 -3.902433 4 N pz 46 -2.799924 2 C pz
120 2.180381 5 H s 150 -2.151921 8 H s
10 -2.133314 1 N s 97 2.088414 4 N s
Vector 38 Occ=0.000000D+00 E= 2.627021D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.432263 2 C s 72 -4.830421 3 O s
43 4.428024 2 C s 75 4.025432 3 O pz
46 -3.754510 2 C pz 17 2.714309 1 N pz
73 2.341962 3 O px 101 -2.240573 4 N s
102 2.158065 4 N px 44 -2.016909 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838029D-01
MO Center= 5.8D-01, -6.6D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.628378 2 C py 74 -2.411290 3 O py
17 -1.589857 1 N pz 102 1.476541 4 N px
119 1.102732 5 H s 149 -1.046413 8 H s
103 -0.895046 4 N py 101 -0.769692 4 N s
130 -0.768609 6 H s 140 0.767551 7 H s
Vector 40 Occ=0.000000D+00 E= 2.900451D-01
MO Center= -1.7D-01, 6.1D-02, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.949773 1 N s 101 4.923713 4 N s
39 -4.881717 2 C s 46 2.031378 2 C pz
97 1.576825 4 N s 10 1.565165 1 N s
129 -1.420692 6 H s 149 -1.377200 8 H s
139 -1.315982 7 H s 119 -1.302671 5 H s
Vector 41 Occ=0.000000D+00 E= 3.230485D-01
MO Center= 5.2D-01, -5.7D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.232281 1 N s 101 -10.495276 4 N s
44 8.264654 2 C px 46 -4.430503 2 C pz
73 -2.712593 3 O px 150 -2.589611 8 H s
120 2.501706 5 H s 40 2.330941 2 C px
119 -2.256043 5 H s 149 2.046952 8 H s
Vector 42 Occ=0.000000D+00 E= 3.248184D-01
MO Center= 3.2D-01, -4.9D-02, 7.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.483586 3 O s 101 -6.568428 4 N s
43 5.591324 2 C s 14 -5.559116 1 N s
46 -4.279958 2 C pz 104 -2.071414 4 N pz
149 2.013013 8 H s 44 -1.952764 2 C px
68 -1.907535 3 O s 39 -1.723362 2 C s
Vector 43 Occ=0.000000D+00 E= 3.905535D-01
MO Center= -4.9D-02, 3.5D-02, -9.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.203535 4 N s 14 2.155890 1 N s
44 1.934024 2 C px 139 1.482848 7 H s
129 -1.440788 6 H s 46 -1.166123 2 C pz
40 -1.151608 2 C px 100 0.982019 4 N pz
140 -0.895525 7 H s 130 0.881962 6 H s
Vector 44 Occ=0.000000D+00 E= 4.198975D-01
MO Center= 6.9D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.219457 3 O s 42 -3.208461 2 C pz
149 -2.597795 8 H s 119 -2.567921 5 H s
46 -2.316555 2 C pz 14 -2.082006 1 N s
101 -2.073008 4 N s 139 2.027873 7 H s
129 2.011703 6 H s 40 -1.853820 2 C px
Vector 45 Occ=0.000000D+00 E= 4.927805D-01
MO Center= -1.2D+00, 1.9D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.287509 2 C s 129 -3.258982 6 H s
15 -2.662208 1 N px 43 2.599008 2 C s
44 -2.277661 2 C px 139 2.082218 7 H s
119 -1.776447 5 H s 14 -1.753643 1 N s
40 -1.724296 2 C px 35 -1.691646 2 C s
Vector 46 Occ=0.000000D+00 E= 4.940063D-01
MO Center= 5.0D-01, -1.3D-02, -1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.046713 2 C s 43 4.984906 2 C s
35 -3.259995 2 C s 101 -2.690303 4 N s
139 -2.514083 7 H s 72 -2.395483 3 O s
104 -2.393803 4 N pz 14 -2.291740 1 N s
56 -1.814826 2 C dyy 58 -1.745775 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.411307D-01
MO Center= -4.0D-01, 7.5D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.622945 2 C s 14 -9.668275 1 N s
101 -9.438519 4 N s 43 8.312946 2 C s
35 -4.713378 2 C s 10 -4.554525 1 N s
97 -4.524952 4 N s 149 3.109406 8 H s
119 3.090686 5 H s 42 -2.780758 2 C pz
center of mass
--------------
x = 0.03548147 y = 0.05000872 z = 0.07107334
moments of inertia (a.u.)
------------------
164.275834581968 -5.051083659278 5.708201211731
-5.051083659278 330.756416966181 19.297676304585
5.708201211731 19.297676304585 173.574368691123
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770921 -0.151600 -0.151600 -0.467722
1 0 1 0 0.146785 -0.878916 -0.878916 1.904617
1 0 0 1 -1.345248 -0.413833 -0.413833 -0.517582
2 2 0 0 -14.628294 -58.009173 -58.009173 101.390051
2 1 1 0 -1.509309 -1.392392 -1.392392 1.275476
2 1 0 1 -2.576191 2.395978 2.395978 -7.368147
2 0 2 0 -19.564609 -10.840938 -10.840938 2.117268
2 0 1 1 0.710978 5.283651 5.283651 -9.856324
2 0 0 2 -17.216359 -54.515620 -54.515620 91.814881
Line search:
step= 1.00 grad=-2.1D-05 hess= 6.4D-06 energy= -225.359204 mode=downhill
new step= 1.68 predicted energy= -225.359207
--------
Step 22
--------
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 -1.31777352 -0.05125936 0.03919996
2 C 6.0000 0.06294028 0.01715357 0.11369528
3 O 8.0000 0.66921319 -0.09148615 1.16140663
4 N 7.0000 0.69729959 0.22529644 -1.09887245
5 H 1.0000 -1.77394110 0.05824494 0.92938651
6 H 1.0000 -1.78363430 0.38161274 -0.73905534
7 H 1.0000 0.23211254 -0.04635064 -1.94996403
8 H 1.0000 1.68575357 0.03617121 -1.07635780
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7259429402
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4756054169 1.9255741868 -0.5296399122
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2888.0
Time prior to 1st pass: 2888.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592048534 -3.49D+02 2.76D-05 2.08D-05 2899.3
d= 0,ls=0.0,diis 2 -225.3592073318 -2.48D-06 7.15D-06 1.51D-06 2910.4
d= 0,ls=0.0,diis 3 -225.3592072708 6.11D-08 5.21D-06 2.27D-06 2921.4
Total DFT energy = -225.359207270779
One electron energy = -551.333864867744
Coulomb energy = 231.633517156247
Exchange-Corr. energy = -29.384802499483
Nuclear repulsion energy = 123.725942940201
Numeric. integr. density = 32.000001184740
Total iterative time = 33.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030672D+01
MO Center= 6.3D-02, 1.7D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055091D+00
MO Center= 3.2D-01, -2.8D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405709 3 O s 35 0.272145 2 C s
68 0.253551 3 O s
Vector 6 Occ=2.000000D+00 E=-9.301412D-01
MO Center= -1.1D-01, 4.9D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298840 1 N s 93 0.297189 4 N s
64 -0.278848 3 O s 68 -0.195934 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909672D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357518 1 N s 93 -0.359281 4 N s
97 -0.182727 4 N s 10 0.181696 1 N s
Vector 8 Occ=2.000000D+00 E=-6.223180D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320572 2 C s 7 0.192225 1 N px
96 0.150598 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.600582D-01
MO Center= -3.3D-01, 8.3D-02, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208978 4 N pz 36 0.174674 2 C px
7 -0.161004 1 N px 128 0.156730 6 H s
138 -0.150511 7 H s
Vector 10 Occ=2.000000D+00 E=-5.473273D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206871 1 N pz 94 0.169795 4 N px
Vector 11 Occ=2.000000D+00 E=-4.794919D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236280 4 N px 9 -0.183983 1 N pz
118 -0.175014 5 H s 148 0.175864 8 H s
90 0.164322 4 N px 7 0.152283 1 N px
Vector 12 Occ=2.000000D+00 E=-4.348180D-01
MO Center= 7.0D-02, 1.9D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246812 2 C py 66 0.193522 3 O py
33 0.166177 2 C py 70 0.159564 3 O py
95 0.160321 4 N py 8 0.154141 1 N py
Vector 13 Occ=2.000000D+00 E=-4.252388D-01
MO Center= 5.6D-01, -7.5D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310490 3 O s 67 0.284678 3 O pz
64 0.228344 3 O s 63 0.203890 3 O pz
38 -0.190628 2 C pz 71 0.183909 3 O pz
65 0.166183 3 O px
Vector 14 Occ=2.000000D+00 E=-2.909449D-01
MO Center= -2.7D-01, 9.6D-02, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.298010 4 N py 8 0.280497 1 N py
99 -0.272908 4 N py 12 0.254907 1 N py
91 -0.201818 4 N py 4 0.190011 1 N py
Vector 15 Occ=2.000000D+00 E=-2.880895D-01
MO Center= 2.5D-01, -3.3D-02, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300184 3 O py 70 0.262031 3 O py
62 0.205231 3 O py 8 -0.170533 1 N py
65 0.167437 3 O px 12 -0.153880 1 N py
69 0.151872 3 O px
Vector 16 Occ=2.000000D+00 E=-2.711631D-01
MO Center= 4.1D-01, -4.3D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310509 3 O px 69 0.277704 3 O px
61 0.214677 3 O px 67 -0.192400 3 O pz
71 -0.171899 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.537340D-02
MO Center= -8.8D-01, 1.9D-01, -1.6D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.845867 7 H s 130 -0.835539 6 H s
43 0.821069 2 C s 101 0.411535 4 N s
14 0.404182 1 N s 150 -0.326542 8 H s
120 -0.324055 5 H s 97 0.294240 4 N s
10 0.292262 1 N s 139 -0.267534 7 H s
Vector 18 Occ=0.000000D+00 E= 2.429820D-03
MO Center= -5.7D-01, 1.4D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.150139 5 H s 150 -1.132925 8 H s
130 1.109262 6 H s 140 -1.111708 7 H s
44 1.047073 2 C px 46 -0.603712 2 C pz
15 0.466408 1 N px 104 -0.403143 4 N pz
129 0.256862 6 H s 139 -0.257787 7 H s
Vector 19 Occ=0.000000D+00 E= 2.148501D-02
MO Center= -2.1D-01, 9.5D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.669132 8 H s 120 1.601912 5 H s
140 -1.453081 7 H s 130 -1.442841 6 H s
43 1.094042 2 C s 14 -0.720779 1 N s
101 -0.706343 4 N s 17 -0.525751 1 N pz
104 -0.469982 4 N pz 39 0.462383 2 C s
Vector 20 Occ=0.000000D+00 E= 3.175120D-02
MO Center= -6.6D-02, 3.0D-02, 3.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.255336 5 H s 150 -1.159141 8 H s
130 -0.893553 6 H s 140 0.826981 7 H s
41 0.567038 2 C py 17 -0.479341 1 N pz
129 -0.410137 6 H s 139 0.403193 7 H s
102 0.339360 4 N px 14 0.332812 1 N s
Vector 21 Occ=0.000000D+00 E= 4.516300D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.629287 6 H s 140 -2.621814 7 H s
150 1.917747 8 H s 120 -1.898019 5 H s
102 -0.772419 4 N px 17 0.723018 1 N pz
101 0.669506 4 N s 14 -0.658358 1 N s
119 -0.387189 5 H s 149 0.382720 8 H s
Vector 22 Occ=0.000000D+00 E= 6.571847D-02
MO Center= 7.6D-02, -7.1D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.929138 2 C s 14 -2.389299 1 N s
72 -2.362092 3 O s 101 -2.352487 4 N s
120 -1.174377 5 H s 150 -1.123798 8 H s
39 0.870414 2 C s 97 0.542086 4 N s
140 -0.537509 7 H s 10 0.534578 1 N s
Vector 23 Occ=0.000000D+00 E= 6.915926D-02
MO Center= 2.3D-02, 1.1D-01, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.971850 2 C py 101 -0.694260 4 N s
104 -0.648581 4 N pz 150 -0.578566 8 H s
15 0.567980 1 N px 44 0.550258 2 C px
74 -0.524745 3 O py 120 0.497906 5 H s
14 0.491760 1 N s 16 -0.472275 1 N py
Vector 24 Occ=0.000000D+00 E= 8.840308D-02
MO Center= 3.6D-01, -3.7D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.153537 2 C s 46 -4.679358 2 C pz
101 -3.752386 4 N s 14 -3.716019 1 N s
44 -2.692948 2 C px 72 1.958176 3 O s
130 -1.848294 6 H s 140 -1.844734 7 H s
102 1.281328 4 N px 15 -1.091456 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139998D-01
MO Center= 2.8D-01, -9.7D-02, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.920052 2 C px 101 -5.642686 4 N s
14 5.567092 1 N s 46 -3.935072 2 C pz
120 3.677118 5 H s 150 -3.389236 8 H s
15 1.100837 1 N px 104 -0.912560 4 N pz
139 0.809221 7 H s 149 0.803469 8 H s
Vector 26 Occ=0.000000D+00 E= 1.142121D-01
MO Center= -8.4D-01, 2.1D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.259800 2 C s 14 1.981744 1 N s
119 -1.801656 5 H s 44 1.691517 2 C px
149 -1.595989 8 H s 150 -1.517610 8 H s
43 1.456359 2 C s 72 -1.331001 3 O s
10 1.172659 1 N s 97 1.178060 4 N s
Vector 27 Occ=0.000000D+00 E= 1.246913D-01
MO Center= -3.0D-01, 1.3D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.048863 4 N s 14 2.708008 1 N s
43 -2.001182 2 C s 39 -1.474468 2 C s
16 1.445236 1 N py 103 -1.447697 4 N py
46 1.234605 2 C pz 139 -0.821274 7 H s
120 -0.783189 5 H s 129 -0.740862 6 H s
Vector 28 Occ=0.000000D+00 E= 1.342596D-01
MO Center= 1.0D-02, 1.1D-01, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.624657 1 N pz 44 2.494530 2 C px
104 -2.417306 4 N pz 102 -1.749155 4 N px
140 -1.583704 7 H s 139 -1.497367 7 H s
119 -1.372598 5 H s 129 1.309685 6 H s
45 -1.183355 2 C py 130 1.188692 6 H s
Vector 29 Occ=0.000000D+00 E= 1.348649D-01
MO Center= -8.7D-01, 1.1D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.698848 2 C s 39 2.302018 2 C s
101 2.127212 4 N s 15 -2.089221 1 N px
14 1.825895 1 N s 120 -1.783688 5 H s
46 1.641310 2 C pz 150 -1.568891 8 H s
104 -1.350781 4 N pz 10 -1.272602 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471050D-01
MO Center= -6.3D-01, 1.4D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.728334 4 N px 15 2.251383 1 N px
130 2.229267 6 H s 140 -2.149547 7 H s
17 -1.885713 1 N pz 101 1.740885 4 N s
14 -1.720081 1 N s 44 -1.578597 2 C px
119 1.065795 5 H s 149 -1.056167 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566284D-01
MO Center= -2.8D-01, 9.2D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.252204 8 H s 120 2.184297 5 H s
140 -2.001329 7 H s 130 -1.954755 6 H s
72 1.329963 3 O s 17 -1.175592 1 N pz
104 -1.101797 4 N pz 149 -0.941705 8 H s
10 0.931308 1 N s 14 -0.919780 1 N s
Vector 32 Occ=0.000000D+00 E= 1.728535D-01
MO Center= -3.9D-01, 1.1D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.083240 6 H s 140 3.018163 7 H s
120 2.824395 5 H s 150 -2.783110 8 H s
102 1.679367 4 N px 17 -1.613389 1 N pz
14 1.199313 1 N s 101 -1.174052 4 N s
139 -0.863739 7 H s 97 0.834044 4 N s
Vector 33 Occ=0.000000D+00 E= 1.932734D-01
MO Center= -1.4D-01, 4.2D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.689407 4 N s 14 5.590870 1 N s
139 3.741481 7 H s 129 -3.705277 6 H s
17 -2.682777 1 N pz 102 2.644737 4 N px
16 2.564772 1 N py 45 -2.241585 2 C py
103 2.177319 4 N py 130 -1.449412 6 H s
Vector 34 Occ=0.000000D+00 E= 2.046534D-01
MO Center= -1.8D-01, 2.8D-02, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.822479 2 C s 17 3.630111 1 N pz
139 3.184735 7 H s 129 3.168243 6 H s
104 2.752570 4 N pz 119 -2.525985 5 H s
102 2.488088 4 N px 149 -2.259461 8 H s
39 -1.722788 2 C s 101 1.314800 4 N s
Vector 35 Occ=0.000000D+00 E= 2.128226D-01
MO Center= -1.3D-01, 1.0D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.250820 8 H s 119 4.118337 5 H s
102 3.589656 4 N px 17 -3.076413 1 N pz
14 -1.873838 1 N s 101 1.836173 4 N s
150 -1.455913 8 H s 120 1.408897 5 H s
15 1.388484 1 N px 10 -1.157308 1 N s
Vector 36 Occ=0.000000D+00 E= 2.409382D-01
MO Center= -1.3D-01, 6.1D-02, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.853193 2 C s 101 -13.357242 4 N s
14 -13.191744 1 N s 39 5.729873 2 C s
46 -3.340772 2 C pz 129 2.727385 6 H s
139 2.637046 7 H s 15 -2.156815 1 N px
149 1.941522 8 H s 44 -1.854417 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489095D-01
MO Center= 1.2D-01, -2.6D-03, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.337019 1 N s 101 -9.989556 4 N s
44 5.143338 2 C px 15 4.386780 1 N px
104 -3.903281 4 N pz 46 -2.803103 2 C pz
120 2.184311 5 H s 150 -2.160357 8 H s
10 -2.138698 1 N s 97 2.095558 4 N s
Vector 38 Occ=0.000000D+00 E= 2.626100D-01
MO Center= 7.2D-01, -1.1D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.437585 2 C s 72 -4.842949 3 O s
43 4.412460 2 C s 75 4.024421 3 O pz
46 -3.745654 2 C pz 17 2.727846 1 N pz
73 2.346562 3 O px 101 -2.228917 4 N s
102 2.142357 4 N px 44 -2.007088 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837597D-01
MO Center= 5.8D-01, -6.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.629727 2 C py 74 -2.411993 3 O py
17 -1.588755 1 N pz 102 1.476296 4 N px
119 1.107694 5 H s 149 -1.038570 8 H s
103 -0.892031 4 N py 101 -0.808644 4 N s
130 -0.772750 6 H s 140 0.766414 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899870D-01
MO Center= -1.7D-01, 6.1D-02, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.960843 1 N s 101 4.918480 4 N s
39 -4.881472 2 C s 46 2.027356 2 C pz
10 1.568286 1 N s 97 1.573802 4 N s
129 -1.424067 6 H s 149 -1.381025 8 H s
119 -1.306637 5 H s 139 -1.312906 7 H s
Vector 41 Occ=0.000000D+00 E= 3.229757D-01
MO Center= 4.9D-01, -6.1D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.067239 1 N s 101 -10.674698 4 N s
44 8.207477 2 C px 46 -4.545171 2 C pz
73 -2.730327 3 O px 150 -2.570467 8 H s
120 2.526178 5 H s 40 2.322676 2 C px
119 -2.214042 5 H s 149 2.103952 8 H s
Vector 42 Occ=0.000000D+00 E= 3.247466D-01
MO Center= 3.5D-01, -4.6D-02, 6.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.490351 3 O s 101 -6.313888 4 N s
14 -5.856784 1 N s 43 5.619624 2 C s
46 -4.176489 2 C pz 44 -2.178393 2 C px
104 -2.039970 4 N pz 149 1.948891 8 H s
68 -1.904980 3 O s 119 1.776603 5 H s
Vector 43 Occ=0.000000D+00 E= 3.903644D-01
MO Center= -4.7D-02, 3.4D-02, -9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.211250 4 N s 14 2.172714 1 N s
44 1.946987 2 C px 139 1.472602 7 H s
129 -1.441296 6 H s 46 -1.173179 2 C pz
40 -1.148462 2 C px 100 0.981369 4 N pz
140 -0.896891 7 H s 130 0.878123 6 H s
Vector 44 Occ=0.000000D+00 E= 4.200877D-01
MO Center= 6.7D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.217367 3 O s 42 -3.213188 2 C pz
119 -2.576655 5 H s 149 -2.588960 8 H s
46 -2.308024 2 C pz 14 -2.087822 1 N s
101 -2.066472 4 N s 129 2.018397 6 H s
139 2.019932 7 H s 40 -1.852668 2 C px
Vector 45 Occ=0.000000D+00 E= 4.930119D-01
MO Center= -1.1D+00, 1.8D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.279511 2 C s 129 -3.266445 6 H s
15 -2.594537 1 N px 44 -2.326278 2 C px
139 2.281662 7 H s 43 2.176096 2 C s
40 -1.784887 2 C px 119 -1.767509 5 H s
14 -1.542445 1 N s 35 -1.416398 2 C s
Vector 46 Occ=0.000000D+00 E= 4.939752D-01
MO Center= 4.0D-01, -2.4D-03, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.573922 2 C s 43 5.204499 2 C s
35 -3.401600 2 C s 101 -2.776447 4 N s
72 -2.509963 3 O s 14 -2.444667 1 N s
139 -2.328617 7 H s 104 -2.288066 4 N pz
56 -1.892540 2 C dyy 58 -1.826859 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.411796D-01
MO Center= -4.0D-01, 7.4D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.575073 2 C s 14 -9.663043 1 N s
101 -9.433282 4 N s 43 8.292873 2 C s
35 -4.703356 2 C s 10 -4.559481 1 N s
97 -4.527633 4 N s 149 3.124839 8 H s
119 3.095981 5 H s 42 -2.790682 2 C pz
center of mass
--------------
x = 0.03519948 y = 0.05076292 z = 0.07064042
moments of inertia (a.u.)
------------------
164.243138495464 -5.034833068975 5.696633161797
-5.034833068975 330.712087567304 19.316309911307
5.696633161797 19.316309911307 173.577675294952
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.769323 -0.146859 -0.146859 -0.475605
1 0 1 0 0.144131 -0.890722 -0.890722 1.925574
1 0 0 1 -1.342618 -0.406489 -0.406489 -0.529640
2 2 0 0 -14.632273 -58.006815 -58.006815 101.381356
2 1 1 0 -1.507958 -1.388657 -1.388657 1.269356
2 1 0 1 -2.573446 2.395209 2.395209 -7.363864
2 0 2 0 -19.562216 -10.843326 -10.843326 2.124436
2 0 1 1 0.713097 5.287905 5.287905 -9.862712
2 0 0 2 -17.218572 -54.502375 -54.502375 91.786179
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490231 -0.096866 0.074077 -0.001554 0.001038 -0.000392
2 C 0.118940 0.032416 0.214853 0.001032 -0.000572 0.001327
3 O 1.264630 -0.172884 2.194740 -0.000507 0.000117 -0.000665
4 N 1.317705 0.425749 -2.076568 0.000024 0.000054 0.000712
5 H -3.352263 0.110067 1.756286 0.000273 0.000275 0.000245
6 H -3.370580 0.721144 -1.396612 0.000550 -0.001293 0.000162
7 H 0.438629 -0.087590 -3.684898 -0.000212 0.000534 -0.001161
8 H 3.185612 0.068354 -2.034021 0.000394 -0.000153 -0.000229
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.02 |
----------------------------------------
| WALL | 0.04 | 33.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -225.35920727 -1.8D-05 0.00155 0.00071 0.00273 0.00674 2963.6
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 2960.9
Time prior to 1st pass: 2960.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592133857 -3.49D+02 4.22D-05 6.71D-05 2972.0
d= 0,ls=0.0,diis 2 -225.3592211884 -7.80D-06 1.56D-05 6.99D-06 2983.1
d= 0,ls=0.0,diis 3 -225.3592206087 5.80D-07 1.13D-05 1.36D-05 2994.3
d= 0,ls=0.0,diis 4 -225.3592217860 -1.18D-06 2.82D-06 4.28D-07 3005.4
d= 0,ls=0.0,diis 5 -225.3592218221 -3.61D-08 7.54D-07 7.77D-08 3016.4
Total DFT energy = -225.359221822060
One electron energy = -551.299305682315
Coulomb energy = 231.618015812147
Exchange-Corr. energy = -29.383829672589
Nuclear repulsion energy = 123.705897720698
Numeric. integr. density = 32.000001004099
Total iterative time = 55.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030681D+01
MO Center= 6.3D-02, 1.8D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054636D+00
MO Center= 3.2D-01, -2.8D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404887 3 O s 35 0.272474 2 C s
68 0.253127 3 O s
Vector 6 Occ=2.000000D+00 E=-9.300587D-01
MO Center= -1.0D-01, 4.9D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297880 1 N s 93 0.297202 4 N s
64 -0.280293 3 O s 68 -0.196898 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910783D-01
MO Center= -2.7D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357922 1 N s 93 -0.358897 4 N s
97 -0.182552 4 N s 10 0.181626 1 N s
Vector 8 Occ=2.000000D+00 E=-6.224542D-01
MO Center= -2.1D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320159 2 C s 7 0.192104 1 N px
96 0.150256 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.597779D-01
MO Center= -3.0D-01, 8.3D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.211614 4 N pz 36 0.175137 2 C px
7 -0.161208 1 N px 128 0.153684 6 H s
138 -0.153268 7 H s
Vector 10 Occ=2.000000D+00 E=-5.471444D-01
MO Center= -2.7D-01, 8.0D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.208856 1 N pz 94 0.169151 4 N px
Vector 11 Occ=2.000000D+00 E=-4.796528D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236240 4 N px 9 -0.184782 1 N pz
118 -0.175236 5 H s 148 0.175643 8 H s
90 0.164309 4 N px 7 0.151966 1 N px
Vector 12 Occ=2.000000D+00 E=-4.347617D-01
MO Center= 6.7D-02, 1.9D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246744 2 C py 66 0.192923 3 O py
33 0.166097 2 C py 95 0.160518 4 N py
70 0.159083 3 O py 8 0.154750 1 N py
Vector 13 Occ=2.000000D+00 E=-4.249221D-01
MO Center= 5.6D-01, -7.4D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310234 3 O s 67 0.284698 3 O pz
64 0.228058 3 O s 63 0.203844 3 O pz
38 -0.190475 2 C pz 71 0.184065 3 O pz
65 0.166038 3 O px
Vector 14 Occ=2.000000D+00 E=-2.911545D-01
MO Center= -2.9D-01, 9.1D-02, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.295596 4 N py 8 0.282895 1 N py
99 -0.270505 4 N py 12 0.256980 1 N py
91 -0.200177 4 N py 4 0.191658 1 N py
Vector 15 Occ=2.000000D+00 E=-2.879991D-01
MO Center= 2.6D-01, -2.9D-02, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301061 3 O py 70 0.262855 3 O py
62 0.205845 3 O py 8 -0.165999 1 N py
65 0.166805 3 O px 69 0.151352 3 O px
95 -0.150449 4 N py
Vector 16 Occ=2.000000D+00 E=-2.709052D-01
MO Center= 4.2D-01, -4.4D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310997 3 O px 69 0.278226 3 O px
61 0.215028 3 O px 67 -0.192958 3 O pz
71 -0.172448 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.544426D-02
MO Center= -8.9D-01, 1.9D-01, -1.6D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.839087 6 H s 140 -0.842342 7 H s
43 0.821720 2 C s 101 0.408875 4 N s
14 0.404346 1 N s 120 -0.324753 5 H s
150 -0.324012 8 H s 10 0.293583 1 N s
97 0.293255 4 N s 139 -0.265964 7 H s
Vector 18 Occ=0.000000D+00 E= 2.296032D-03
MO Center= -5.6D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.140419 5 H s 150 -1.128188 8 H s
140 -1.116301 7 H s 130 1.108820 6 H s
44 1.043675 2 C px 46 -0.601593 2 C pz
15 0.465388 1 N px 104 -0.403697 4 N pz
139 -0.260035 7 H s 129 0.258404 6 H s
Vector 19 Occ=0.000000D+00 E= 2.147974D-02
MO Center= -2.3D-01, 9.5D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.658095 8 H s 120 1.613964 5 H s
130 -1.446574 6 H s 140 -1.447469 7 H s
43 1.095679 2 C s 14 -0.719725 1 N s
101 -0.713694 4 N s 17 -0.525963 1 N pz
104 -0.467899 4 N pz 39 0.464836 2 C s
Vector 20 Occ=0.000000D+00 E= 3.146833D-02
MO Center= -5.0D-02, 2.9D-02, 2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.251672 5 H s 150 -1.185954 8 H s
130 -0.878700 6 H s 140 0.832175 7 H s
41 0.564721 2 C py 17 -0.475252 1 N pz
129 -0.408435 6 H s 139 0.405382 7 H s
102 0.348049 4 N px 101 -0.343683 4 N s
Vector 21 Occ=0.000000D+00 E= 4.514123D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.610678 6 H s 140 -2.619847 7 H s
150 1.912621 8 H s 120 -1.894636 5 H s
102 -0.768230 4 N px 17 0.716961 1 N pz
14 -0.662621 1 N s 101 0.658509 4 N s
119 -0.385913 5 H s 149 0.381465 8 H s
Vector 22 Occ=0.000000D+00 E= 6.567867D-02
MO Center= 6.7D-02, -1.2D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.944227 2 C s 14 -2.389538 1 N s
101 -2.370611 4 N s 72 -2.356370 3 O s
120 -1.157718 5 H s 150 -1.136242 8 H s
39 0.869148 2 C s 10 0.537140 1 N s
97 0.539011 4 N s 140 -0.530174 7 H s
Vector 23 Occ=0.000000D+00 E= 6.912416D-02
MO Center= 2.6D-02, 5.9D-02, 5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.973476 2 C py 104 -0.641937 4 N pz
101 -0.635713 4 N s 15 0.580068 1 N px
150 -0.562529 8 H s 44 0.547598 2 C px
14 0.542529 1 N s 120 0.526932 5 H s
74 -0.522656 3 O py 16 -0.470864 1 N py
Vector 24 Occ=0.000000D+00 E= 8.843182D-02
MO Center= 3.6D-01, -3.6D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.147081 2 C s 46 -4.679565 2 C pz
101 -3.743763 4 N s 14 -3.715892 1 N s
44 -2.697703 2 C px 72 1.962420 3 O s
130 -1.848705 6 H s 140 -1.847787 7 H s
102 1.281804 4 N px 15 -1.092213 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139386D-01
MO Center= -2.1D-02, 1.5D-02, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.019016 2 C px 14 5.878480 1 N s
101 -5.477824 4 N s 46 -3.920120 2 C pz
150 -3.700911 8 H s 120 3.435772 5 H s
104 -0.990552 4 N pz 15 0.846333 1 N px
129 -0.811562 6 H s 119 -0.740340 5 H s
Vector 26 Occ=0.000000D+00 E= 1.141619D-01
MO Center= -5.5D-01, 1.1D-01, -1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.295682 2 C s 149 -1.786337 8 H s
119 -1.631647 5 H s 101 1.587799 4 N s
43 1.525334 2 C s 72 -1.337974 3 O s
120 -1.309088 5 H s 10 1.192158 1 N s
97 1.183705 4 N s 139 -1.122391 7 H s
Vector 27 Occ=0.000000D+00 E= 1.245622D-01
MO Center= -3.0D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.021546 4 N s 14 2.758190 1 N s
43 -2.007317 2 C s 39 -1.485708 2 C s
16 1.447524 1 N py 103 -1.445085 4 N py
46 1.208366 2 C pz 139 -0.811957 7 H s
120 -0.763387 5 H s 129 -0.743260 6 H s
Vector 28 Occ=0.000000D+00 E= 1.341593D-01
MO Center= -8.7D-02, 1.1D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.689738 1 N pz 44 2.528218 2 C px
104 -2.328349 4 N pz 102 -1.816086 4 N px
140 -1.557615 7 H s 139 -1.495670 7 H s
119 -1.356095 5 H s 129 1.355464 6 H s
46 -1.272958 2 C pz 130 1.248171 6 H s
Vector 29 Occ=0.000000D+00 E= 1.348773D-01
MO Center= -7.9D-01, 1.1D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.758733 2 C s 39 2.356141 2 C s
101 2.103131 4 N s 15 -2.083001 1 N px
14 1.887641 1 N s 120 -1.783001 5 H s
150 -1.626438 8 H s 46 1.547418 2 C pz
104 -1.503962 4 N pz 10 -1.242457 1 N s
Vector 30 Occ=0.000000D+00 E= 1.470231D-01
MO Center= -6.0D-01, 1.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.736588 4 N px 15 2.234686 1 N px
130 2.224168 6 H s 140 -2.149540 7 H s
17 -1.906095 1 N pz 101 1.758799 4 N s
14 -1.732253 1 N s 44 -1.609334 2 C px
119 1.086946 5 H s 149 -1.052837 8 H s
Vector 31 Occ=0.000000D+00 E= 1.565566D-01
MO Center= -3.2D-01, 9.4D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.215814 5 H s 150 2.212927 8 H s
140 -1.977551 7 H s 130 -1.963525 6 H s
72 1.322354 3 O s 17 -1.172872 1 N pz
104 -1.097590 4 N pz 149 -0.957427 8 H s
10 0.928829 1 N s 97 0.921727 4 N s
Vector 32 Occ=0.000000D+00 E= 1.726891D-01
MO Center= -3.5D-01, 1.0D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.021856 6 H s 140 3.027080 7 H s
150 -2.823065 8 H s 120 2.805741 5 H s
102 1.695150 4 N px 17 -1.548004 1 N pz
14 1.186061 1 N s 101 -1.127114 4 N s
129 0.880549 6 H s 139 -0.877473 7 H s
Vector 33 Occ=0.000000D+00 E= 1.930661D-01
MO Center= -1.4D-01, 3.0D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.682696 4 N s 14 5.573388 1 N s
129 -3.705161 6 H s 139 3.680865 7 H s
17 -2.722311 1 N pz 102 2.620371 4 N px
16 2.592181 1 N py 45 -2.259704 2 C py
103 2.197944 4 N py 130 -1.480807 6 H s
Vector 34 Occ=0.000000D+00 E= 2.043426D-01
MO Center= -1.7D-01, 4.7D-02, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.831974 2 C s 17 3.586436 1 N pz
139 3.241142 7 H s 129 3.104507 6 H s
104 2.768100 4 N pz 102 2.547879 4 N px
119 -2.484534 5 H s 149 -2.289543 8 H s
39 -1.689462 2 C s 14 1.361125 1 N s
Vector 35 Occ=0.000000D+00 E= 2.129510D-01
MO Center= -1.4D-01, 9.5D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.243182 8 H s 119 4.136758 5 H s
102 3.546104 4 N px 17 -3.088410 1 N pz
14 -1.925558 1 N s 101 1.922373 4 N s
150 -1.439867 8 H s 120 1.408992 5 H s
15 1.378160 1 N px 10 -1.148624 1 N s
Vector 36 Occ=0.000000D+00 E= 2.409262D-01
MO Center= -1.3D-01, 6.0D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.858371 2 C s 101 -13.368469 4 N s
14 -13.169932 1 N s 39 5.743775 2 C s
46 -3.344927 2 C pz 129 2.715989 6 H s
139 2.650553 7 H s 15 -2.143816 1 N px
149 1.925991 8 H s 119 1.870934 5 H s
Vector 37 Occ=0.000000D+00 E= 2.488720D-01
MO Center= 1.2D-01, -3.0D-03, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.354482 1 N s 101 -10.001947 4 N s
44 5.150148 2 C px 15 4.394477 1 N px
104 -3.896779 4 N pz 46 -2.810304 2 C pz
120 2.191846 5 H s 150 -2.164297 8 H s
10 -2.134109 1 N s 97 2.095431 4 N s
Vector 38 Occ=0.000000D+00 E= 2.624636D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.437209 2 C s 72 -4.836348 3 O s
43 4.350324 2 C s 75 4.023383 3 O pz
46 -3.718030 2 C pz 17 2.687543 1 N pz
73 2.340228 3 O px 101 -2.186421 4 N s
102 2.127490 4 N px 44 -2.000897 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838145D-01
MO Center= 5.8D-01, -7.1D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626662 2 C py 74 -2.409823 3 O py
17 -1.595734 1 N pz 102 1.472150 4 N px
119 1.095723 5 H s 149 -1.049204 8 H s
103 -0.892443 4 N py 140 0.773876 7 H s
130 -0.767809 6 H s 101 -0.748517 4 N s
Vector 40 Occ=0.000000D+00 E= 2.900937D-01
MO Center= -1.7D-01, 6.2D-02, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.939852 1 N s 101 4.933307 4 N s
39 -4.870792 2 C s 46 2.002533 2 C pz
97 1.584871 4 N s 10 1.570156 1 N s
129 -1.410594 6 H s 149 -1.380517 8 H s
139 -1.322944 7 H s 119 -1.307636 5 H s
Vector 41 Occ=0.000000D+00 E= 3.230522D-01
MO Center= 5.5D-01, -5.0D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.369278 1 N s 101 -10.338941 4 N s
44 8.316041 2 C px 46 -4.325003 2 C pz
73 -2.692720 3 O px 150 -2.600137 8 H s
120 2.473892 5 H s 40 2.333949 2 C px
119 -2.307039 5 H s 149 2.012536 8 H s
Vector 42 Occ=0.000000D+00 E= 3.246621D-01
MO Center= 2.9D-01, -5.4D-02, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.440066 3 O s 101 -6.870960 4 N s
43 5.645426 2 C s 14 -5.336393 1 N s
46 -4.424729 2 C pz 104 -2.069855 4 N pz
149 2.050508 8 H s 68 -1.907846 3 O s
44 -1.775500 2 C px 130 -1.747088 6 H s
Vector 43 Occ=0.000000D+00 E= 3.904633D-01
MO Center= -5.1D-02, 3.6D-02, -9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.190289 4 N s 14 2.137361 1 N s
44 1.935807 2 C px 139 1.461462 7 H s
129 -1.423251 6 H s 46 -1.162837 2 C pz
40 -1.145161 2 C px 100 0.978085 4 N pz
140 -0.897033 7 H s 130 0.886917 6 H s
Vector 44 Occ=0.000000D+00 E= 4.198749D-01
MO Center= 7.0D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.221098 3 O s 42 -3.197015 2 C pz
149 -2.595477 8 H s 119 -2.564182 5 H s
46 -2.311617 2 C pz 14 -2.067765 1 N s
101 -2.063741 4 N s 139 2.019428 7 H s
129 2.004592 6 H s 40 -1.848837 2 C px
Vector 45 Occ=0.000000D+00 E= 4.925139D-01
MO Center= -1.2D+00, 1.9D-01, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.165822 2 C s 129 -3.271947 6 H s
15 -2.651888 1 N px 43 2.560399 2 C s
44 -2.292067 2 C px 139 2.096259 7 H s
14 -1.755738 1 N s 119 -1.754647 5 H s
40 -1.739815 2 C px 35 -1.662669 2 C s
Vector 46 Occ=0.000000D+00 E= 4.939362D-01
MO Center= 4.9D-01, -1.3D-02, -9.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.139684 2 C s 43 5.053930 2 C s
35 -3.288625 2 C s 101 -2.752648 4 N s
139 -2.499289 7 H s 104 -2.396210 4 N pz
72 -2.378831 3 O s 14 -2.351138 1 N s
56 -1.829562 2 C dyy 58 -1.761436 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.409909D-01
MO Center= -4.0D-01, 8.3D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.548894 2 C s 14 -9.626135 1 N s
101 -9.443071 4 N s 43 8.270928 2 C s
35 -4.695930 2 C s 10 -4.559570 1 N s
97 -4.528276 4 N s 149 3.128387 8 H s
119 3.097889 5 H s 42 -2.783599 2 C pz
center of mass
--------------
x = 0.03556936 y = 0.05057259 z = 0.07054045
moments of inertia (a.u.)
------------------
164.312518126454 -5.101368289483 5.670598217880
-5.101368289483 330.732352595302 19.332001329758
5.670598217880 19.332001329758 173.575867527010
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.771630 -0.153202 -0.153202 -0.465227
1 0 1 0 0.145398 -0.887378 -0.887378 1.920154
1 0 0 1 -1.342879 -0.405280 -0.405280 -0.532318
2 2 0 0 -14.628803 -58.000815 -58.000815 101.372828
2 1 1 0 -1.510916 -1.405030 -1.405030 1.299144
2 1 0 1 -2.580868 2.383840 2.383840 -7.348549
2 0 2 0 -19.559137 -10.850222 -10.850222 2.141308
2 0 1 1 0.714595 5.292932 5.292932 -9.871268
2 0 0 2 -17.231040 -54.517287 -54.517287 91.803534
Line search:
step= 1.00 grad=-2.4D-05 hess= 9.8D-06 energy= -225.359222 mode=downhill
new step= 1.24 predicted energy= -225.359222
--------
Step 23
--------
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 -1.31710716 -0.05272669 0.03936625
2 C 6.0000 0.06255557 0.01825709 0.11317128
3 O 8.0000 0.66988447 -0.09163431 1.16167647
4 N 7.0000 0.69730488 0.22542471 -1.09920954
5 H 1.0000 -1.77420818 0.05594148 0.92910836
6 H 1.0000 -1.78429234 0.38642432 -0.73922571
7 H 1.0000 0.23238916 -0.05026639 -1.94915575
8 H 1.0000 1.68544385 0.03796256 -1.07629260
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7010888320
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4627453824 1.9188581903 -0.5329581142
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3017.0
Time prior to 1st pass: 3017.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592218111 -3.49D+02 1.00D-05 3.80D-06 3028.2
d= 0,ls=0.0,diis 2 -225.3592222685 -4.57D-07 2.87D-06 2.57D-07 3039.1
Total DFT energy = -225.359222268504
One electron energy = -551.289876026310
Coulomb energy = 231.612976374448
Exchange-Corr. energy = -29.383411448664
Nuclear repulsion energy = 123.701088832021
Numeric. integr. density = 32.000000958820
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030680D+01
MO Center= 6.3D-02, 1.8D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565285 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054545D+00
MO Center= 3.2D-01, -2.8D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404746 3 O s 35 0.272525 2 C s
68 0.253061 3 O s
Vector 6 Occ=2.000000D+00 E=-9.300433D-01
MO Center= -1.0D-01, 4.9D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.297979 1 N s 93 0.296911 4 N s
64 -0.280594 3 O s 68 -0.197100 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910986D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357773 1 N s 93 -0.359049 4 N s
97 -0.182636 4 N s 10 0.181486 1 N s
Vector 8 Occ=2.000000D+00 E=-6.224817D-01
MO Center= -2.2D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320073 2 C s 7 0.192159 1 N px
96 0.150104 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.597112D-01
MO Center= -3.0D-01, 8.3D-02, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.212022 4 N pz 36 0.175194 2 C px
7 -0.161235 1 N px 128 0.153199 6 H s
138 -0.153672 7 H s
Vector 10 Occ=2.000000D+00 E=-5.471001D-01
MO Center= -2.8D-01, 8.0D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.209135 1 N pz 94 0.168990 4 N px
Vector 11 Occ=2.000000D+00 E=-4.796841D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236292 4 N px 9 -0.184900 1 N pz
118 -0.175225 5 H s 148 0.175649 8 H s
90 0.164350 4 N px 7 0.151876 1 N px
Vector 12 Occ=2.000000D+00 E=-4.347502D-01
MO Center= 6.6D-02, 1.9D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246718 2 C py 66 0.192819 3 O py
33 0.166073 2 C py 95 0.160490 4 N py
70 0.158997 3 O py 8 0.154930 1 N py
Vector 13 Occ=2.000000D+00 E=-4.248752D-01
MO Center= 5.6D-01, -7.4D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310140 3 O s 67 0.284700 3 O pz
64 0.227970 3 O s 63 0.203831 3 O pz
38 -0.190444 2 C pz 71 0.184095 3 O pz
65 0.166022 3 O px
Vector 14 Occ=2.000000D+00 E=-2.911982D-01
MO Center= -3.0D-01, 8.8D-02, -5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.293935 4 N py 8 0.284589 1 N py
99 -0.268920 4 N py 12 0.258482 1 N py
91 -0.199044 4 N py 4 0.192819 1 N py
Vector 15 Occ=2.000000D+00 E=-2.879993D-01
MO Center= 2.8D-01, -2.6D-02, 5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.301227 3 O py 70 0.262998 3 O py
62 0.205963 3 O py 65 0.166873 3 O px
8 -0.163041 1 N py 95 -0.153374 4 N py
69 0.151457 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708706D-01
MO Center= 4.2D-01, -4.4D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.311042 3 O px 69 0.278272 3 O px
61 0.215063 3 O px 67 -0.193087 3 O pz
71 -0.172576 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.546326D-02
MO Center= -8.9D-01, 1.9D-01, -1.6D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.840207 6 H s 140 -0.841301 7 H s
43 0.821913 2 C s 101 0.408183 4 N s
14 0.404401 1 N s 120 -0.325022 5 H s
150 -0.323194 8 H s 10 0.293979 1 N s
97 0.292952 4 N s 139 -0.265540 7 H s
Vector 18 Occ=0.000000D+00 E= 2.262778D-03
MO Center= -5.6D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.137979 5 H s 150 -1.126920 8 H s
140 -1.117825 7 H s 130 1.108475 6 H s
44 1.042743 2 C px 46 -0.601163 2 C pz
15 0.465030 1 N px 104 -0.403940 4 N pz
139 -0.260675 7 H s 129 0.258767 6 H s
Vector 19 Occ=0.000000D+00 E= 2.147855D-02
MO Center= -2.4D-01, 9.5D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.654930 8 H s 120 1.617382 5 H s
130 -1.448061 6 H s 140 -1.445424 7 H s
43 1.096052 2 C s 14 -0.719232 1 N s
101 -0.715677 4 N s 17 -0.526203 1 N pz
39 0.465431 2 C s 104 -0.467275 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.140014D-02
MO Center= -4.6D-02, 2.8D-02, 2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.250294 5 H s 150 -1.192915 8 H s
130 -0.874557 6 H s 140 0.833819 7 H s
41 0.564174 2 C py 17 -0.474140 1 N pz
129 -0.408004 6 H s 139 0.405959 7 H s
102 0.350281 4 N px 101 -0.345916 4 N s
Vector 21 Occ=0.000000D+00 E= 4.513553D-02
MO Center= -3.9D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.619662 7 H s 130 2.605882 6 H s
150 1.911698 8 H s 120 -1.893694 5 H s
102 -0.767244 4 N px 17 0.715425 1 N pz
14 -0.663834 1 N s 101 0.655844 4 N s
119 -0.385616 5 H s 149 0.381093 8 H s
Vector 22 Occ=0.000000D+00 E= 6.566872D-02
MO Center= 6.4D-02, 2.2D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.946972 2 C s 14 -2.389312 1 N s
101 -2.374614 4 N s 72 -2.354831 3 O s
120 -1.153556 5 H s 150 -1.139270 8 H s
39 0.868708 2 C s 10 0.537686 1 N s
97 0.538205 4 N s 130 -0.528688 6 H s
Vector 23 Occ=0.000000D+00 E= 6.911554D-02
MO Center= 2.6D-02, 4.6D-02, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.973734 2 C py 104 -0.640231 4 N pz
101 -0.621448 4 N s 15 0.583049 1 N px
150 -0.558727 8 H s 14 0.554975 1 N s
44 0.547097 2 C px 120 0.533724 5 H s
74 -0.522086 3 O py 16 -0.470362 1 N py
Vector 24 Occ=0.000000D+00 E= 8.843787D-02
MO Center= 3.6D-01, -3.6D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.145847 2 C s 46 -4.679526 2 C pz
101 -3.741960 4 N s 14 -3.715926 1 N s
44 -2.699031 2 C px 72 1.963343 3 O s
130 -1.849016 6 H s 140 -1.848446 7 H s
102 1.281842 4 N px 15 -1.092458 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139117D-01
MO Center= -1.2D-01, 4.8D-02, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.883759 2 C px 14 5.818942 1 N s
101 -5.316917 4 N s 46 -3.829205 2 C pz
150 -3.691562 8 H s 120 3.300792 5 H s
104 -0.986011 4 N pz 129 -0.895899 6 H s
119 -0.881459 5 H s 15 0.767946 1 N px
Vector 26 Occ=0.000000D+00 E= 1.141588D-01
MO Center= -4.5D-01, 7.5D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.252650 2 C s 101 2.082181 4 N s
149 -1.791626 8 H s 44 -1.744129 2 C px
120 -1.618609 5 H s 119 -1.556787 5 H s
43 1.505083 2 C s 72 -1.310105 3 O s
46 1.183222 2 C pz 10 1.170293 1 N s
Vector 27 Occ=0.000000D+00 E= 1.245323D-01
MO Center= -3.0D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.013719 4 N s 14 2.771550 1 N s
43 -2.008884 2 C s 39 -1.488504 2 C s
16 1.448467 1 N py 103 -1.443900 4 N py
46 1.200961 2 C pz 139 -0.809795 7 H s
120 -0.757965 5 H s 129 -0.743534 6 H s
Vector 28 Occ=0.000000D+00 E= 1.341355D-01
MO Center= -1.1D-01, 1.1D-01, -8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.704358 1 N pz 44 2.533680 2 C px
104 -2.303662 4 N pz 102 -1.831988 4 N px
140 -1.550085 7 H s 139 -1.493662 7 H s
129 1.366430 6 H s 119 -1.350670 5 H s
46 -1.304716 2 C pz 130 1.262313 6 H s
Vector 29 Occ=0.000000D+00 E= 1.348795D-01
MO Center= -7.7D-01, 1.1D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.771716 2 C s 39 2.368204 2 C s
101 2.094562 4 N s 15 -2.080487 1 N px
14 1.903876 1 N s 120 -1.780561 5 H s
150 -1.640499 8 H s 104 -1.542019 4 N pz
46 1.521313 2 C pz 10 -1.233920 1 N s
Vector 30 Occ=0.000000D+00 E= 1.470034D-01
MO Center= -6.0D-01, 1.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.738404 4 N px 15 2.229635 1 N px
130 2.222510 6 H s 140 -2.150564 7 H s
17 -1.911313 1 N pz 101 1.764360 4 N s
14 -1.734400 1 N s 44 -1.616595 2 C px
119 1.091912 5 H s 149 -1.052209 8 H s
Vector 31 Occ=0.000000D+00 E= 1.565405D-01
MO Center= -3.3D-01, 9.4D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.225159 5 H s 150 2.201773 8 H s
130 -1.967658 6 H s 140 -1.969355 7 H s
72 1.320388 3 O s 17 -1.172627 1 N pz
104 -1.096049 4 N pz 149 -0.960730 8 H s
10 0.927803 1 N s 97 0.923906 4 N s
Vector 32 Occ=0.000000D+00 E= 1.726493D-01
MO Center= -3.4D-01, 1.0D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.030453 7 H s 130 -3.005341 6 H s
150 -2.834177 8 H s 120 2.800009 5 H s
102 1.699920 4 N px 17 -1.531374 1 N pz
14 1.183499 1 N s 101 -1.115318 4 N s
129 0.893178 6 H s 139 -0.880433 7 H s
Vector 33 Occ=0.000000D+00 E= 1.930170D-01
MO Center= -1.4D-01, 2.7D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.681050 4 N s 14 5.569002 1 N s
129 -3.705272 6 H s 139 3.665714 7 H s
17 -2.732136 1 N pz 102 2.613849 4 N px
16 2.598599 1 N py 45 -2.263847 2 C py
103 2.202825 4 N py 130 -1.488705 6 H s
Vector 34 Occ=0.000000D+00 E= 2.042684D-01
MO Center= -1.7D-01, 5.2D-02, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.834044 2 C s 17 3.576072 1 N pz
139 3.255267 7 H s 129 3.088421 6 H s
104 2.771749 4 N pz 102 2.561610 4 N px
119 -2.475237 5 H s 149 -2.295726 8 H s
39 -1.681479 2 C s 14 1.385468 1 N s
Vector 35 Occ=0.000000D+00 E= 2.129832D-01
MO Center= -1.4D-01, 9.4D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.241815 8 H s 119 4.140565 5 H s
102 3.536514 4 N px 17 -3.090541 1 N pz
14 -1.938620 1 N s 101 1.941296 4 N s
150 -1.436076 8 H s 120 1.408846 5 H s
15 1.375566 1 N px 10 -1.146450 1 N s
Vector 36 Occ=0.000000D+00 E= 2.409238D-01
MO Center= -1.3D-01, 6.0D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.859421 2 C s 101 -13.367851 4 N s
14 -13.167769 1 N s 39 5.747000 2 C s
46 -3.344546 2 C pz 129 2.712942 6 H s
139 2.653848 7 H s 15 -2.142242 1 N px
149 1.922733 8 H s 119 1.873920 5 H s
Vector 37 Occ=0.000000D+00 E= 2.488633D-01
MO Center= 1.2D-01, -2.9D-03, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.354496 1 N s 101 -10.008512 4 N s
44 5.151090 2 C px 15 4.395522 1 N px
104 -3.895874 4 N pz 46 -2.812774 2 C pz
120 2.193251 5 H s 150 -2.165345 8 H s
10 -2.132549 1 N s 97 2.095832 4 N s
Vector 38 Occ=0.000000D+00 E= 2.624272D-01
MO Center= 7.3D-01, -1.0D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.437377 2 C s 72 -4.834523 3 O s
43 4.336150 2 C s 75 4.023080 3 O pz
46 -3.711675 2 C pz 17 2.677992 1 N pz
73 2.338661 3 O px 101 -2.176909 4 N s
102 2.123961 4 N px 44 -1.999609 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838231D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.625952 2 C py 74 -2.409285 3 O py
17 -1.597269 1 N pz 102 1.471345 4 N px
119 1.092717 5 H s 149 -1.052012 8 H s
103 -0.892644 4 N py 140 0.775628 7 H s
130 -0.766533 6 H s 101 -0.733749 4 N s
Vector 40 Occ=0.000000D+00 E= 2.901244D-01
MO Center= -1.7D-01, 6.3D-02, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.936760 1 N s 101 4.935686 4 N s
39 -4.868084 2 C s 46 1.995912 2 C pz
97 1.587136 4 N s 10 1.570881 1 N s
129 -1.407014 6 H s 149 -1.380040 8 H s
139 -1.325102 7 H s 119 -1.308823 5 H s
Vector 41 Occ=0.000000D+00 E= 3.230689D-01
MO Center= 5.7D-01, -4.8D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.441954 1 N s 101 -10.249314 4 N s
44 8.340678 2 C px 46 -4.266617 2 C pz
73 -2.681965 3 O px 150 -2.606676 8 H s
120 2.459783 5 H s 40 2.335824 2 C px
119 -2.329726 5 H s 149 1.988317 8 H s
Vector 42 Occ=0.000000D+00 E= 3.246409D-01
MO Center= 2.8D-01, -5.6D-02, 7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.424482 3 O s 101 -7.011739 4 N s
43 5.649051 2 C s 14 -5.198134 1 N s
46 -4.486478 2 C pz 104 -2.077358 4 N pz
149 2.076150 8 H s 68 -1.907462 3 O s
130 -1.754938 6 H s 39 -1.677765 2 C s
Vector 43 Occ=0.000000D+00 E= 3.904866D-01
MO Center= -5.1D-02, 3.6D-02, -9.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.183723 4 N s 14 2.129084 1 N s
44 1.932801 2 C px 139 1.458437 7 H s
129 -1.419349 6 H s 46 -1.159610 2 C pz
40 -1.144273 2 C px 100 0.977568 4 N pz
140 -0.897013 7 H s 130 0.889094 6 H s
Vector 44 Occ=0.000000D+00 E= 4.198203D-01
MO Center= 7.1D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.221936 3 O s 42 -3.193136 2 C pz
149 -2.596874 8 H s 119 -2.561149 5 H s
46 -2.312615 2 C pz 14 -2.062664 1 N s
101 -2.063588 4 N s 139 2.019528 7 H s
129 2.001372 6 H s 40 -1.848068 2 C px
Vector 45 Occ=0.000000D+00 E= 4.923839D-01
MO Center= -1.2D+00, 1.9D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.338590 2 C s 129 -3.272273 6 H s
15 -2.661933 1 N px 43 2.636452 2 C s
44 -2.284037 2 C px 139 2.056572 7 H s
14 -1.798694 1 N s 119 -1.750172 5 H s
40 -1.729792 2 C px 35 -1.711012 2 C s
Vector 46 Occ=0.000000D+00 E= 4.939351D-01
MO Center= 5.1D-01, -1.5D-02, -1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.043384 2 C s 43 5.020883 2 C s
35 -3.263553 2 C s 101 -2.747346 4 N s
139 -2.532306 7 H s 104 -2.416835 4 N pz
72 -2.349504 3 O s 14 -2.331118 1 N s
56 -1.815584 2 C dyy 58 -1.746945 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.409474D-01
MO Center= -4.0D-01, 8.5D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.543320 2 C s 14 -9.617536 1 N s
101 -9.444898 4 N s 43 8.265797 2 C s
35 -4.694350 2 C s 10 -4.559993 1 N s
97 -4.527640 4 N s 149 3.128890 8 H s
119 3.098437 5 H s 42 -2.781299 2 C pz
center of mass
--------------
x = 0.03565780 y = 0.05052709 z = 0.07051654
moments of inertia (a.u.)
------------------
164.329174790720 -5.117261134582 5.664367632392
-5.117261134582 330.737211253995 19.335763713222
5.664367632392 19.335763713222 173.575507043658
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.772083 -0.154669 -0.154669 -0.462745
1 0 1 0 0.145828 -0.886515 -0.886515 1.918858
1 0 0 1 -1.343286 -0.405164 -0.405164 -0.532958
2 2 0 0 -14.628210 -57.999502 -57.999502 101.370795
2 1 1 0 -1.511526 -1.408891 -1.408891 1.306256
2 1 0 1 -2.583305 2.380789 2.380789 -7.344884
2 0 2 0 -19.558148 -10.851769 -10.851769 2.145390
2 0 1 1 0.714801 5.294061 5.294061 -9.873320
2 0 0 2 -17.234384 -54.521035 -54.521035 91.807686
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.488972 -0.099639 0.074391 0.000572 -0.000532 0.002361
2 C 0.118213 0.034501 0.213863 -0.000671 0.000123 -0.000392
3 O 1.265898 -0.173164 2.195250 0.000362 -0.000256 0.000768
4 N 1.317715 0.425991 -2.077205 0.000790 -0.000158 0.000772
5 H -3.352767 0.105714 1.755760 0.000150 0.000288 0.000027
6 H -3.371824 0.730236 -1.396934 -0.000850 0.000102 -0.002119
7 H 0.439152 -0.094990 -3.683370 -0.000247 0.000467 -0.001100
8 H 3.185027 0.071739 -2.033898 -0.000106 -0.000035 -0.000317
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.14 |
----------------------------------------
| WALL | 0.04 | 33.13 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -225.35922227 -1.5D-05 0.00236 0.00081 0.00282 0.00909 3081.4
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3078.7
Time prior to 1st pass: 3078.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592304381 -3.49D+02 3.02D-05 2.62D-05 3089.7
d= 0,ls=0.0,diis 2 -225.3592335890 -3.15D-06 5.65D-06 1.03D-06 3100.8
d= 0,ls=0.0,diis 3 -225.3592336174 -2.83D-08 3.04D-06 7.55D-07 3111.9
Total DFT energy = -225.359233617366
One electron energy = -551.315738512863
Coulomb energy = 231.624269551909
Exchange-Corr. energy = -29.384081252875
Nuclear repulsion energy = 123.716316596464
Numeric. integr. density = 32.000000819846
Total iterative time = 33.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030678D+01
MO Center= 6.3D-02, 1.8D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054880D+00
MO Center= 3.2D-01, -2.8D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405242 3 O s 35 0.272379 2 C s
68 0.253291 3 O s
Vector 6 Occ=2.000000D+00 E=-9.301962D-01
MO Center= -1.1D-01, 4.9D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298055 1 N s 93 0.297340 4 N s
64 -0.279704 3 O s 68 -0.196529 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910517D-01
MO Center= -2.7D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357920 1 N s 93 -0.358864 4 N s
10 0.181717 1 N s 97 -0.182441 4 N s
Vector 8 Occ=2.000000D+00 E=-6.223647D-01
MO Center= -2.2D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320337 2 C s 7 0.192346 1 N px
96 0.150241 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.598885D-01
MO Center= -3.1D-01, 8.3D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210610 4 N pz 36 0.174810 2 C px
7 -0.160843 1 N px 128 0.154836 6 H s
138 -0.152211 7 H s
Vector 10 Occ=2.000000D+00 E=-5.471600D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207900 1 N pz 94 0.169615 4 N px
Vector 11 Occ=2.000000D+00 E=-4.794086D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236286 4 N px 9 -0.184440 1 N pz
118 -0.175164 5 H s 148 0.175603 8 H s
90 0.164316 4 N px 7 0.152338 1 N px
Vector 12 Occ=2.000000D+00 E=-4.348574D-01
MO Center= 6.8D-02, 2.0D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246771 2 C py 66 0.193149 3 O py
33 0.166133 2 C py 95 0.160358 4 N py
70 0.159264 3 O py 8 0.154390 1 N py
Vector 13 Occ=2.000000D+00 E=-4.251363D-01
MO Center= 5.6D-01, -7.4D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310367 3 O s 67 0.284601 3 O pz
64 0.228146 3 O s 63 0.203800 3 O pz
38 -0.190531 2 C pz 71 0.183908 3 O pz
65 0.166152 3 O px
Vector 14 Occ=2.000000D+00 E=-2.911589D-01
MO Center= -2.7D-01, 9.7D-02, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.297886 4 N py 8 0.280029 1 N py
99 -0.272597 4 N py 12 0.254410 1 N py
91 -0.201773 4 N py 4 0.189705 1 N py
Vector 15 Occ=2.000000D+00 E=-2.882299D-01
MO Center= 2.5D-01, -3.3D-02, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300591 3 O py 70 0.262404 3 O py
62 0.205519 3 O py 8 -0.170337 1 N py
65 0.167030 3 O px 12 -0.153620 1 N py
69 0.151442 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710047D-01
MO Center= 4.2D-01, -4.3D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310662 3 O px 69 0.277890 3 O px
61 0.214788 3 O px 67 -0.192771 3 O pz
71 -0.172281 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.536438D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.842873 7 H s 130 -0.837784 6 H s
43 0.822263 2 C s 101 0.409310 4 N s
14 0.404157 1 N s 120 -0.326145 5 H s
150 -0.325695 8 H s 10 0.293050 1 N s
97 0.293125 4 N s 139 -0.265616 7 H s
Vector 18 Occ=0.000000D+00 E= 2.325215D-03
MO Center= -5.6D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.142480 5 H s 150 -1.128447 8 H s
140 -1.115001 7 H s 130 1.107840 6 H s
44 1.043563 2 C px 46 -0.601750 2 C pz
15 0.465860 1 N px 104 -0.403893 4 N pz
139 -0.259661 7 H s 129 0.257903 6 H s
Vector 19 Occ=0.000000D+00 E= 2.151521D-02
MO Center= -2.3D-01, 9.4D-02, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.659818 8 H s 120 1.611668 5 H s
130 -1.450454 6 H s 140 -1.450042 7 H s
43 1.101571 2 C s 14 -0.721550 1 N s
101 -0.713464 4 N s 17 -0.525725 1 N pz
39 0.465304 2 C s 104 -0.466774 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.142394D-02
MO Center= -5.3D-02, 3.0D-02, 2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.261063 5 H s 150 -1.190750 8 H s
130 -0.888822 6 H s 140 0.838517 7 H s
41 0.563326 2 C py 17 -0.479630 1 N pz
129 -0.410474 6 H s 139 0.406337 7 H s
101 -0.348581 4 N s 102 0.349896 4 N px
Vector 21 Occ=0.000000D+00 E= 4.517842D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.608710 6 H s 140 -2.615207 7 H s
150 1.905687 8 H s 120 -1.884881 5 H s
102 -0.764963 4 N px 17 0.713924 1 N pz
14 -0.655650 1 N s 101 0.655126 4 N s
119 -0.385151 5 H s 149 0.380517 8 H s
Vector 22 Occ=0.000000D+00 E= 6.565967D-02
MO Center= 7.1D-02, -3.0D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.939448 2 C s 14 -2.386599 1 N s
72 -2.360049 3 O s 101 -2.364309 4 N s
120 -1.162560 5 H s 150 -1.134089 8 H s
39 0.873088 2 C s 97 0.539396 4 N s
10 0.536002 1 N s 140 -0.532234 7 H s
Vector 23 Occ=0.000000D+00 E= 6.913026D-02
MO Center= 2.5D-02, 7.5D-02, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.974291 2 C py 101 -0.643847 4 N s
104 -0.643401 4 N pz 15 0.577673 1 N px
150 -0.570686 8 H s 44 0.538951 2 C px
74 -0.522624 3 O py 120 0.522241 5 H s
14 0.518074 1 N s 16 -0.471732 1 N py
Vector 24 Occ=0.000000D+00 E= 8.842946D-02
MO Center= 3.6D-01, -3.6D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.156432 2 C s 46 -4.682979 2 C pz
101 -3.750099 4 N s 14 -3.720952 1 N s
44 -2.696645 2 C px 72 1.961628 3 O s
130 -1.852594 6 H s 140 -1.852710 7 H s
102 1.278126 4 N px 15 -1.092659 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139334D-01
MO Center= 8.7D-02, -1.9D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.094148 2 C px 14 5.882932 1 N s
101 -5.615790 4 N s 46 -3.981994 2 C pz
150 -3.671550 8 H s 120 3.560587 5 H s
104 -0.977731 4 N pz 15 0.928450 1 N px
73 -0.753964 3 O px 129 -0.706164 6 H s
Vector 26 Occ=0.000000D+00 E= 1.142799D-01
MO Center= -6.5D-01, 1.4D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.327736 2 C s 149 -1.765950 8 H s
119 -1.711834 5 H s 43 1.536666 2 C s
72 -1.353266 3 O s 10 1.206308 1 N s
97 1.200731 4 N s 102 1.097357 4 N px
139 -1.065143 7 H s 130 1.040761 6 H s
Vector 27 Occ=0.000000D+00 E= 1.245114D-01
MO Center= -2.9D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.044117 4 N s 14 2.758638 1 N s
43 -2.002232 2 C s 39 -1.483093 2 C s
16 1.445836 1 N py 103 -1.449431 4 N py
46 1.213497 2 C pz 139 -0.816552 7 H s
120 -0.768128 5 H s 129 -0.747967 6 H s
Vector 28 Occ=0.000000D+00 E= 1.341432D-01
MO Center= -1.5D-01, 1.1D-01, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.717573 1 N pz 44 2.529449 2 C px
104 -2.265953 4 N pz 102 -1.849203 4 N px
140 -1.544968 7 H s 139 -1.487503 7 H s
129 1.385046 6 H s 46 -1.348016 2 C pz
119 -1.326816 5 H s 130 1.296274 6 H s
Vector 29 Occ=0.000000D+00 E= 1.349261D-01
MO Center= -7.2D-01, 1.1D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.783119 2 C s 39 2.377712 2 C s
101 2.093294 4 N s 15 -2.067669 1 N px
14 1.916276 1 N s 120 -1.776340 5 H s
150 -1.651874 8 H s 104 -1.601151 4 N pz
46 1.488845 2 C pz 10 -1.216790 1 N s
Vector 30 Occ=0.000000D+00 E= 1.470860D-01
MO Center= -6.0D-01, 1.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.750307 4 N px 15 2.232324 1 N px
130 2.204337 6 H s 140 -2.139327 7 H s
17 -1.924244 1 N pz 101 1.752508 4 N s
14 -1.719330 1 N s 44 -1.609068 2 C px
119 1.082918 5 H s 149 -1.062160 8 H s
Vector 31 Occ=0.000000D+00 E= 1.565822D-01
MO Center= -3.2D-01, 9.4D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.212040 5 H s 150 2.222329 8 H s
130 -1.974854 6 H s 140 -1.978472 7 H s
72 1.323957 3 O s 17 -1.169611 1 N pz
104 -1.093631 4 N pz 149 -0.945696 8 H s
10 0.920406 1 N s 97 0.915579 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727590D-01
MO Center= -3.6D-01, 1.0D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.039343 6 H s 140 3.030689 7 H s
120 2.797776 5 H s 150 -2.806911 8 H s
102 1.676447 4 N px 17 -1.554835 1 N pz
14 1.191961 1 N s 101 -1.148036 4 N s
139 -0.875270 7 H s 129 0.863885 6 H s
Vector 33 Occ=0.000000D+00 E= 1.930866D-01
MO Center= -1.3D-01, 3.6D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.684998 4 N s 14 5.588038 1 N s
129 -3.696221 6 H s 139 3.702519 7 H s
17 -2.700843 1 N pz 102 2.642753 4 N px
16 2.596887 1 N py 45 -2.267133 2 C py
103 2.207628 4 N py 130 -1.455028 6 H s
Vector 34 Occ=0.000000D+00 E= 2.043318D-01
MO Center= -1.7D-01, 4.8D-02, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.876525 2 C s 17 3.584408 1 N pz
139 3.216537 7 H s 129 3.142112 6 H s
104 2.762418 4 N pz 102 2.536919 4 N px
119 -2.460851 5 H s 149 -2.301200 8 H s
39 -1.698883 2 C s 14 1.322882 1 N s
Vector 35 Occ=0.000000D+00 E= 2.129951D-01
MO Center= -1.4D-01, 8.7D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.227653 8 H s 119 4.151971 5 H s
102 3.522895 4 N px 17 -3.102822 1 N pz
14 -2.010513 1 N s 101 1.947085 4 N s
150 -1.439410 8 H s 120 1.411233 5 H s
15 1.355452 1 N px 10 -1.135967 1 N s
Vector 36 Occ=0.000000D+00 E= 2.409710D-01
MO Center= -1.3D-01, 6.2D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.853939 2 C s 101 -13.352147 4 N s
14 -13.182031 1 N s 39 5.742480 2 C s
46 -3.336471 2 C pz 129 2.724300 6 H s
139 2.658942 7 H s 15 -2.151700 1 N px
149 1.933249 8 H s 44 -1.857974 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488772D-01
MO Center= 1.2D-01, -5.7D-04, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.320480 1 N s 101 -10.008244 4 N s
44 5.144665 2 C px 15 4.396415 1 N px
104 -3.896205 4 N pz 46 -2.811599 2 C pz
120 2.197599 5 H s 150 -2.172587 8 H s
10 -2.140355 1 N s 97 2.103462 4 N s
Vector 38 Occ=0.000000D+00 E= 2.623324D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.441542 2 C s 72 -4.849400 3 O s
43 4.318629 2 C s 75 4.022273 3 O pz
46 -3.702521 2 C pz 17 2.690697 1 N pz
73 2.343536 3 O px 101 -2.168635 4 N s
102 2.110365 4 N px 44 -1.987990 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837778D-01
MO Center= 5.8D-01, -7.0D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.627316 2 C py 74 -2.410184 3 O py
17 -1.595042 1 N pz 102 1.470199 4 N px
119 1.094990 5 H s 149 -1.042561 8 H s
103 -0.889247 4 N py 101 -0.773067 4 N s
140 0.775043 7 H s 130 -0.771043 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900776D-01
MO Center= -1.7D-01, 6.2D-02, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.949217 1 N s 101 4.939055 4 N s
39 -4.868013 2 C s 46 1.996251 2 C pz
97 1.585831 4 N s 10 1.571487 1 N s
129 -1.408303 6 H s 149 -1.390513 8 H s
139 -1.320157 7 H s 119 -1.312160 5 H s
Vector 41 Occ=0.000000D+00 E= 3.229802D-01
MO Center= 5.4D-01, -5.2D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.290783 1 N s 101 -10.431276 4 N s
44 8.291910 2 C px 46 -4.381796 2 C pz
73 -2.701693 3 O px 150 -2.591707 8 H s
120 2.485062 5 H s 40 2.330595 2 C px
119 -2.288011 5 H s 149 2.043189 8 H s
Vector 42 Occ=0.000000D+00 E= 3.245698D-01
MO Center= 3.1D-01, -5.2D-02, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.437187 3 O s 101 -6.765747 4 N s
43 5.686917 2 C s 14 -5.490514 1 N s
46 -4.390738 2 C pz 104 -2.049291 4 N pz
149 2.012837 8 H s 68 -1.904873 3 O s
44 -1.892745 2 C px 130 -1.743950 6 H s
Vector 43 Occ=0.000000D+00 E= 3.902414D-01
MO Center= -4.9D-02, 3.6D-02, -9.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.194417 4 N s 14 2.147312 1 N s
44 1.947463 2 C px 139 1.449377 7 H s
129 -1.421636 6 H s 46 -1.165783 2 C pz
40 -1.139921 2 C px 100 0.975930 4 N pz
140 -0.897183 7 H s 130 0.885648 6 H s
Vector 44 Occ=0.000000D+00 E= 4.200543D-01
MO Center= 6.9D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.218944 3 O s 42 -3.196874 2 C pz
149 -2.588178 8 H s 119 -2.569040 5 H s
46 -2.303643 2 C pz 14 -2.072773 1 N s
101 -2.059165 4 N s 129 2.007680 6 H s
139 2.012990 7 H s 40 -1.848416 2 C px
Vector 45 Occ=0.000000D+00 E= 4.926878D-01
MO Center= -1.1D+00, 1.9D-01, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.775871 2 C s 129 -3.269333 6 H s
15 -2.621367 1 N px 43 2.393289 2 C s
44 -2.305520 2 C px 139 2.170688 7 H s
40 -1.765069 2 C px 119 -1.756711 5 H s
14 -1.662832 1 N s 35 -1.555615 2 C s
Vector 46 Occ=0.000000D+00 E= 4.939624D-01
MO Center= 4.6D-01, -9.4D-03, -9.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.398450 2 C s 43 5.167251 2 C s
35 -3.358642 2 C s 101 -2.812900 4 N s
14 -2.434776 1 N s 72 -2.435089 3 O s
139 -2.421410 7 H s 104 -2.358242 4 N pz
56 -1.867349 2 C dyy 58 -1.801201 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.410138D-01
MO Center= -4.0D-01, 8.3D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.475515 2 C s 14 -9.617518 1 N s
101 -9.435109 4 N s 43 8.242046 2 C s
35 -4.679715 2 C s 10 -4.574014 1 N s
97 -4.534240 4 N s 149 3.145582 8 H s
119 3.112254 5 H s 42 -2.802439 2 C pz
center of mass
--------------
x = 0.03536616 y = 0.05120924 z = 0.06982959
moments of inertia (a.u.)
------------------
164.301203211063 -5.098755188482 5.637862490352
-5.098755188482 330.676726278420 19.354227520040
5.637862490352 19.354227520040 173.558133773936
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770550 -0.149824 -0.149824 -0.470902
1 0 1 0 0.143185 -0.897316 -0.897316 1.937818
1 0 0 1 -1.339380 -0.393654 -0.393654 -0.552072
2 2 0 0 -14.629797 -57.992006 -57.992006 101.354215
2 1 1 0 -1.510639 -1.404796 -1.404796 1.298953
2 1 0 1 -2.581149 2.378096 2.378096 -7.337341
2 0 2 0 -19.555414 -10.853908 -10.853908 2.152402
2 0 1 1 0.717449 5.298663 5.298663 -9.879876
2 0 0 2 -17.235819 -54.507746 -54.507746 91.779674
Line search:
step= 1.00 grad=-1.6D-05 hess= 4.8D-06 energy= -225.359234 mode=downhill
new step= 1.68 predicted energy= -225.359236
--------
Step 24
--------
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 -1.31744311 -0.05137907 0.03784153
2 C 6.0000 0.06289398 0.01804205 0.11325647
3 O 8.0000 0.66939471 -0.09125651 1.16094381
4 N 7.0000 0.69672049 0.22662752 -1.09973592
5 H 1.0000 -1.77455759 0.05397165 0.92894877
6 H 1.0000 -1.78300306 0.38776150 -0.73742350
7 H 1.0000 0.23252329 -0.05267731 -1.94816399
8 H 1.0000 1.68544154 0.03829291 -1.07622842
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7266843808
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4764614521 1.9507417734 -0.5651009348
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3112.4
Time prior to 1st pass: 3112.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592343529 -3.49D+02 2.07D-05 1.27D-05 3123.5
d= 0,ls=0.0,diis 2 -225.3592358115 -1.46D-06 5.92D-06 1.15D-06 3134.7
d= 0,ls=0.0,diis 3 -225.3592357555 5.60D-08 4.24D-06 1.78D-06 3145.7
Total DFT energy = -225.359235755529
One electron energy = -551.336331351541
Coulomb energy = 231.635231352007
Exchange-Corr. energy = -29.384820136811
Nuclear repulsion energy = 123.726684380815
Numeric. integr. density = 32.000000718528
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030675D+01
MO Center= 6.3D-02, 1.8D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453176 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055116D+00
MO Center= 3.2D-01, -2.8D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405645 3 O s 35 0.272250 2 C s
68 0.253490 3 O s
Vector 6 Occ=2.000000D+00 E=-9.302806D-01
MO Center= -1.1D-01, 5.0D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298558 1 N s 93 0.297218 4 N s
64 -0.279026 3 O s 68 -0.196095 3 O s
Vector 7 Occ=2.000000D+00 E=-8.909868D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357665 1 N s 93 -0.359068 4 N s
10 0.181700 1 N s 97 -0.182481 4 N s
Vector 8 Occ=2.000000D+00 E=-6.222589D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320538 2 C s 7 0.192584 1 N px
96 0.150224 4 N pz
Vector 9 Occ=2.000000D+00 E=-5.599902D-01
MO Center= -3.2D-01, 8.3D-02, -4.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209333 4 N pz 36 0.174472 2 C px
7 -0.160531 1 N px 128 0.156281 6 H s
138 -0.150860 7 H s
Vector 10 Occ=2.000000D+00 E=-5.471766D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206771 1 N pz 94 0.170017 4 N px
Vector 11 Occ=2.000000D+00 E=-4.791906D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236363 4 N px 9 -0.184025 1 N pz
118 -0.175042 5 H s 148 0.175658 8 H s
90 0.164350 4 N px 7 0.152620 1 N px
Vector 12 Occ=2.000000D+00 E=-4.349181D-01
MO Center= 6.9D-02, 2.0D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246807 2 C py 66 0.193424 3 O py
33 0.166175 2 C py 70 0.159484 3 O py
95 0.160157 4 N py 8 0.154060 1 N py
Vector 13 Occ=2.000000D+00 E=-4.253300D-01
MO Center= 5.6D-01, -7.4D-02, 9.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310488 3 O s 67 0.284522 3 O pz
64 0.228242 3 O s 63 0.203770 3 O pz
38 -0.190603 2 C pz 71 0.183770 3 O pz
65 0.166263 3 O px
Vector 14 Occ=2.000000D+00 E=-2.910975D-01
MO Center= -2.6D-01, 1.0D-01, -5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.299239 4 N py 8 0.278248 1 N py
99 -0.273865 4 N py 12 0.252840 1 N py
91 -0.202718 4 N py 4 0.188492 1 N py
Vector 15 Occ=2.000000D+00 E=-2.883919D-01
MO Center= 2.3D-01, -3.6D-02, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300070 3 O py 70 0.261911 3 O py
62 0.205158 3 O py 8 -0.173051 1 N py
65 0.167394 3 O px 12 -0.155987 1 N py
69 0.151706 3 O px
Vector 16 Occ=2.000000D+00 E=-2.711061D-01
MO Center= 4.2D-01, -4.3D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310300 3 O px 69 0.277527 3 O px
61 0.214530 3 O px 67 -0.192547 3 O pz
71 -0.172077 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.529453D-02
MO Center= -8.8D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.843701 7 H s 130 -0.836460 6 H s
43 0.822606 2 C s 101 0.410036 4 N s
14 0.404006 1 N s 120 -0.327143 5 H s
150 -0.327166 8 H s 10 0.292510 1 N s
97 0.293128 4 N s 139 -0.265565 7 H s
Vector 18 Occ=0.000000D+00 E= 2.369905D-03
MO Center= -5.7D-01, 1.4D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.145657 5 H s 150 -1.129442 8 H s
140 -1.113626 7 H s 130 1.106944 6 H s
44 1.044067 2 C px 46 -0.602341 2 C pz
15 0.466295 1 N px 104 -0.404029 4 N pz
139 -0.259053 7 H s 129 0.257237 6 H s
Vector 19 Occ=0.000000D+00 E= 2.154303D-02
MO Center= -2.3D-01, 9.4D-02, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.662586 8 H s 120 1.608445 5 H s
130 -1.452997 6 H s 140 -1.452303 7 H s
43 1.105315 2 C s 14 -0.722856 1 N s
101 -0.712246 4 N s 17 -0.525651 1 N pz
39 0.465218 2 C s 104 -0.466277 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.144542D-02
MO Center= -5.7D-02, 3.1D-02, 2.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.268000 5 H s 150 -1.190162 8 H s
130 -0.898408 6 H s 140 0.842743 7 H s
41 0.562706 2 C py 17 -0.483322 1 N pz
129 -0.412209 6 H s 139 0.406723 7 H s
14 0.349684 1 N s 101 -0.350081 4 N s
Vector 21 Occ=0.000000D+00 E= 4.521187D-02
MO Center= -4.0D-01, 1.1D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.610026 6 H s 140 -2.612509 7 H s
150 1.901898 8 H s 120 -1.878426 5 H s
102 -0.763409 4 N px 17 0.712630 1 N pz
101 0.654490 4 N s 14 -0.650214 1 N s
119 -0.384821 5 H s 149 0.380055 8 H s
Vector 22 Occ=0.000000D+00 E= 6.565515D-02
MO Center= 7.6D-02, -5.1D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.933360 2 C s 14 -2.384412 1 N s
72 -2.363488 3 O s 101 -2.356955 4 N s
120 -1.168662 5 H s 150 -1.130520 8 H s
39 0.875968 2 C s 97 0.540156 4 N s
10 0.534774 1 N s 140 -0.534861 7 H s
Vector 23 Occ=0.000000D+00 E= 6.914517D-02
MO Center= 2.4D-02, 9.5D-02, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.974591 2 C py 101 -0.658879 4 N s
104 -0.645403 4 N pz 150 -0.578912 8 H s
15 0.574093 1 N px 44 0.533565 2 C px
74 -0.522959 3 O py 120 0.514068 5 H s
14 0.493187 1 N s 16 -0.472521 1 N py
Vector 24 Occ=0.000000D+00 E= 8.842509D-02
MO Center= 3.5D-01, -3.6D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.164284 2 C s 46 -4.685307 2 C pz
101 -3.756199 4 N s 14 -3.724531 1 N s
44 -2.695234 2 C px 72 1.960321 3 O s
130 -1.855280 6 H s 140 -1.855515 7 H s
102 1.275561 4 N px 15 -1.092873 1 N px
Vector 25 Occ=0.000000D+00 E= 1.139404D-01
MO Center= 1.4D-01, -3.9D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.103017 2 C px 14 5.859968 1 N s
101 -5.660204 4 N s 46 -3.994477 2 C pz
150 -3.638898 8 H s 120 3.612962 5 H s
15 0.969754 1 N px 104 -0.966220 4 N pz
73 -0.767468 3 O px 129 -0.642879 6 H s
Vector 26 Occ=0.000000D+00 E= 1.143752D-01
MO Center= -7.0D-01, 1.6D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.336623 2 C s 119 -1.750597 5 H s
149 -1.745728 8 H s 43 1.534271 2 C s
72 -1.354022 3 O s 10 1.207464 1 N s
97 1.204764 4 N s 102 1.110888 4 N px
129 -1.040115 6 H s 130 1.022716 6 H s
Vector 27 Occ=0.000000D+00 E= 1.245021D-01
MO Center= -2.9D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.063617 4 N s 14 2.751467 1 N s
43 -1.997738 2 C s 39 -1.479472 2 C s
103 -1.452487 4 N py 16 1.444624 1 N py
46 1.220745 2 C pz 139 -0.821446 7 H s
120 -0.774307 5 H s 129 -0.750716 6 H s
Vector 28 Occ=0.000000D+00 E= 1.341529D-01
MO Center= -1.9D-01, 1.1D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.728793 1 N pz 44 2.524071 2 C px
104 -2.233115 4 N pz 102 -1.863592 4 N px
140 -1.538817 7 H s 139 -1.481518 7 H s
129 1.400208 6 H s 46 -1.383225 2 C pz
130 1.321609 6 H s 119 -1.308962 5 H s
Vector 29 Occ=0.000000D+00 E= 1.349608D-01
MO Center= -6.9D-01, 1.1D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.791643 2 C s 39 2.384318 2 C s
101 2.089151 4 N s 15 -2.057203 1 N px
14 1.927807 1 N s 120 -1.771276 5 H s
150 -1.662010 8 H s 104 -1.648781 4 N pz
46 1.459846 2 C pz 10 -1.202792 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471455D-01
MO Center= -6.1D-01, 1.4D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.758280 4 N px 15 2.232818 1 N px
130 2.190741 6 H s 140 -2.132885 7 H s
17 -1.933877 1 N pz 101 1.745719 4 N s
14 -1.707543 1 N s 44 -1.603509 2 C px
119 1.076577 5 H s 149 -1.069179 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566191D-01
MO Center= -3.1D-01, 9.3D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 2.234008 8 H s 120 2.205468 5 H s
130 -1.983021 6 H s 140 -1.981219 7 H s
72 1.326322 3 O s 17 -1.168309 1 N pz
104 -1.091463 4 N pz 149 -0.934501 8 H s
10 0.914624 1 N s 97 0.910850 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728408D-01
MO Center= -3.7D-01, 1.0D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.060190 6 H s 140 3.032697 7 H s
120 2.794267 5 H s 150 -2.790396 8 H s
102 1.661657 4 N px 17 -1.569264 1 N pz
14 1.198772 1 N s 101 -1.169950 4 N s
139 -0.871281 7 H s 129 0.844105 6 H s
Vector 33 Occ=0.000000D+00 E= 1.931372D-01
MO Center= -1.3D-01, 4.2D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.687395 4 N s 14 5.600571 1 N s
139 3.726729 7 H s 129 -3.690197 6 H s
17 -2.680324 1 N pz 102 2.661699 4 N px
16 2.595490 1 N py 45 -2.269213 2 C py
103 2.210931 4 N py 130 -1.432357 6 H s
Vector 34 Occ=0.000000D+00 E= 2.043809D-01
MO Center= -1.8D-01, 4.6D-02, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.905474 2 C s 17 3.590113 1 N pz
129 3.177459 6 H s 139 3.191018 7 H s
104 2.756042 4 N pz 102 2.519177 4 N px
119 -2.452364 5 H s 149 -2.303351 8 H s
39 -1.710965 2 C s 101 1.354811 4 N s
Vector 35 Occ=0.000000D+00 E= 2.130092D-01
MO Center= -1.5D-01, 8.2D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.218728 8 H s 119 4.158794 5 H s
102 3.514602 4 N px 17 -3.109928 1 N pz
14 -2.060819 1 N s 101 1.949279 4 N s
150 -1.441665 8 H s 120 1.412484 5 H s
15 1.341413 1 N px 10 -1.128611 1 N s
Vector 36 Occ=0.000000D+00 E= 2.410088D-01
MO Center= -1.3D-01, 6.3D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.849546 2 C s 101 -13.336672 4 N s
14 -13.196172 1 N s 39 5.739150 2 C s
46 -3.328928 2 C pz 129 2.731747 6 H s
139 2.662705 7 H s 15 -2.160271 1 N px
149 1.941006 8 H s 44 -1.868656 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488907D-01
MO Center= 1.2D-01, 1.3D-03, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.291252 1 N s 101 -10.013098 4 N s
44 5.139282 2 C px 15 4.395858 1 N px
104 -3.897308 4 N pz 46 -2.811802 2 C pz
120 2.200037 5 H s 150 -2.177734 8 H s
10 -2.145114 1 N s 97 2.109391 4 N s
Vector 38 Occ=0.000000D+00 E= 2.622682D-01
MO Center= 7.2D-01, -1.0D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.445297 2 C s 72 -4.859331 3 O s
43 4.308070 2 C s 75 4.021735 3 O pz
46 -3.696861 2 C pz 17 2.699432 1 N pz
73 2.346822 3 O px 101 -2.164640 4 N s
102 2.101310 4 N px 44 -1.980390 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837450D-01
MO Center= 5.8D-01, -6.7D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.628285 2 C py 74 -2.410767 3 O py
17 -1.593423 1 N pz 102 1.469583 4 N px
119 1.096436 5 H s 149 -1.036325 8 H s
103 -0.887048 4 N py 101 -0.799607 4 N s
130 -0.774044 6 H s 140 0.774534 7 H s
Vector 40 Occ=0.000000D+00 E= 2.900654D-01
MO Center= -1.7D-01, 6.2D-02, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.960275 1 N s 101 4.939524 4 N s
39 -4.867360 2 C s 46 1.995419 2 C pz
97 1.584518 4 N s 10 1.572347 1 N s
129 -1.408397 6 H s 149 -1.397142 8 H s
119 -1.315860 5 H s 139 -1.316249 7 H s
Vector 41 Occ=0.000000D+00 E= 3.229210D-01
MO Center= 5.2D-01, -5.4D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.179388 1 N s 101 -10.557695 4 N s
44 8.254344 2 C px 46 -4.461950 2 C pz
73 -2.714403 3 O px 150 -2.580113 8 H s
120 2.502195 5 H s 40 2.325846 2 C px
119 -2.257538 5 H s 149 2.080940 8 H s
Vector 42 Occ=0.000000D+00 E= 3.245248D-01
MO Center= 3.3D-01, -5.0D-02, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.443192 3 O s 101 -6.590793 4 N s
14 -5.691707 1 N s 43 5.710874 2 C s
46 -4.321705 2 C pz 44 -2.047197 2 C px
104 -2.029368 4 N pz 149 1.967961 8 H s
68 -1.902128 3 O s 119 1.729519 5 H s
Vector 43 Occ=0.000000D+00 E= 3.900867D-01
MO Center= -4.8D-02, 3.6D-02, -9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.199127 4 N s 14 2.160056 1 N s
44 1.956956 2 C px 139 1.442628 7 H s
129 -1.423818 6 H s 46 -1.168728 2 C pz
40 -1.136790 2 C px 100 0.975231 4 N pz
140 -0.897202 7 H s 130 0.883499 6 H s
Vector 44 Occ=0.000000D+00 E= 4.202177D-01
MO Center= 6.7D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.216681 3 O s 42 -3.199365 2 C pz
119 -2.574346 5 H s 149 -2.582182 8 H s
46 -2.297668 2 C pz 14 -2.079084 1 N s
101 -2.056729 4 N s 129 2.011980 6 H s
139 2.008855 7 H s 40 -1.848881 2 C px
Vector 45 Occ=0.000000D+00 E= 4.928830D-01
MO Center= -1.1D+00, 1.8D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.321182 2 C s 129 -3.264070 6 H s
15 -2.585953 1 N px 44 -2.319343 2 C px
139 2.255161 7 H s 43 2.197579 2 C s
40 -1.789749 2 C px 119 -1.759323 5 H s
14 -1.553785 1 N s 35 -1.430452 2 C s
Vector 46 Occ=0.000000D+00 E= 4.940018D-01
MO Center= 4.1D-01, -4.7D-03, -9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.649911 2 C s 43 5.270571 2 C s
35 -3.425852 2 C s 101 -2.857836 4 N s
14 -2.508398 1 N s 72 -2.496398 3 O s
139 -2.332366 7 H s 104 -2.309355 4 N pz
56 -1.903928 2 C dyy 58 -1.839773 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.410684D-01
MO Center= -4.0D-01, 8.2D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.429843 2 C s 14 -9.617944 1 N s
101 -9.427740 4 N s 43 8.226158 2 C s
35 -4.669955 2 C s 10 -4.584240 1 N s
97 -4.537789 4 N s 149 3.156683 8 H s
119 3.121777 5 H s 42 -2.816217 2 C pz
center of mass
--------------
x = 0.03516736 y = 0.05167423 z = 0.06936133
moments of inertia (a.u.)
------------------
164.282230510702 -5.086128348580 5.619779918473
-5.086128348580 330.635549173828 19.366841845377
5.619779918473 19.366841845377 173.546359919970
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.769324 -0.146431 -0.146431 -0.476461
1 0 1 0 0.141592 -0.904575 -0.904575 1.950742
1 0 0 1 -1.337138 -0.386019 -0.386019 -0.565101
2 2 0 0 -14.631970 -57.987447 -57.987447 101.342925
2 1 1 0 -1.509878 -1.401921 -1.401921 1.293963
2 1 0 1 -2.580160 2.376011 2.376011 -7.332183
2 0 2 0 -19.553800 -10.855517 -10.855517 2.157234
2 0 1 1 0.719002 5.301689 5.301689 -9.884375
2 0 0 2 -17.237724 -54.499171 -54.499171 91.760618
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489606 -0.097092 0.071510 -0.000787 0.000830 -0.000932
2 C 0.118852 0.034095 0.214024 0.000693 -0.000413 0.001122
3 O 1.264973 -0.172450 2.193866 -0.000344 0.000036 -0.000454
4 N 1.316611 0.428264 -2.078200 -0.000351 -0.000058 0.000209
5 H -3.353428 0.101992 1.755459 -0.000104 0.000331 0.000793
6 H -3.369387 0.732763 -1.393528 0.000414 -0.001155 0.000078
7 H 0.439405 -0.099546 -3.681496 0.000033 0.000612 -0.000599
8 H 3.185023 0.072363 -2.033777 0.000445 -0.000183 -0.000219
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.02 |
----------------------------------------
| WALL | 0.04 | 33.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -225.35923576 -1.3D-05 0.00116 0.00057 0.00193 0.00456 3188.0
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3185.3
Time prior to 1st pass: 3185.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592410109 -3.49D+02 3.34D-05 4.76D-05 3196.4
d= 0,ls=0.0,diis 2 -225.3592466048 -5.59D-06 1.16D-05 3.51D-06 3207.4
d= 0,ls=0.0,diis 3 -225.3592462686 3.36D-07 8.59D-06 7.48D-06 3218.3
Total DFT energy = -225.359246268619
One electron energy = -551.309487137949
Coulomb energy = 231.623334055172
Exchange-Corr. energy = -29.384365478863
Nuclear repulsion energy = 123.711272293021
Numeric. integr. density = 32.000000540890
Total iterative time = 33.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030684D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054791D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405011 3 O s 35 0.272507 2 C s
68 0.253154 3 O s
Vector 6 Occ=2.000000D+00 E=-9.302072D-01
MO Center= -1.1D-01, 4.9D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298129 1 N s 93 0.296977 4 N s
64 -0.280105 3 O s 68 -0.196810 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911259D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357728 1 N s 93 -0.358979 4 N s
10 0.181594 1 N s 97 -0.182396 4 N s
Vector 8 Occ=2.000000D+00 E=-6.223701D-01
MO Center= -2.2D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320122 2 C s 7 0.192522 1 N px
Vector 9 Occ=2.000000D+00 E=-5.596979D-01
MO Center= -3.1D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210605 4 N pz 36 0.174686 2 C px
7 -0.160729 1 N px 128 0.154816 6 H s
138 -0.152137 7 H s
Vector 10 Occ=2.000000D+00 E=-5.470715D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207667 1 N pz 94 0.169196 4 N px
Vector 11 Occ=2.000000D+00 E=-4.794460D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236583 4 N px 9 -0.184341 1 N pz
118 -0.174973 5 H s 148 0.175593 8 H s
90 0.164522 4 N px 7 0.152398 1 N px
Vector 12 Occ=2.000000D+00 E=-4.348807D-01
MO Center= 6.7D-02, 2.0D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246781 2 C py 66 0.192906 3 O py
33 0.166132 2 C py 95 0.160337 4 N py
70 0.159076 3 O py 8 0.154402 1 N py
Vector 13 Occ=2.000000D+00 E=-4.250614D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310283 3 O s 67 0.284446 3 O pz
64 0.228006 3 O s 63 0.203674 3 O pz
38 -0.190571 2 C pz 71 0.183814 3 O pz
65 0.166178 3 O px
Vector 14 Occ=2.000000D+00 E=-2.912973D-01
MO Center= -2.7D-01, 9.9D-02, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.298253 4 N py 8 0.279080 1 N py
99 -0.272826 4 N py 12 0.253524 1 N py
91 -0.202060 4 N py 4 0.189062 1 N py
Vector 15 Occ=2.000000D+00 E=-2.883306D-01
MO Center= 2.4D-01, -3.4D-02, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300772 3 O py 70 0.262574 3 O py
62 0.205648 3 O py 8 -0.171431 1 N py
65 0.166639 3 O px 12 -0.154554 1 N py
69 0.151033 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708828D-01
MO Center= 4.2D-01, -4.3D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310763 3 O px 69 0.278008 3 O px
61 0.214858 3 O px 67 -0.192996 3 O pz
71 -0.172525 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.536566D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838669 6 H s 140 -0.842336 7 H s
43 0.823264 2 C s 101 0.407845 4 N s
14 0.403459 1 N s 120 -0.326284 5 H s
150 -0.325145 8 H s 10 0.293155 1 N s
97 0.292620 4 N s 139 -0.265157 7 H s
Vector 18 Occ=0.000000D+00 E= 2.262293D-03
MO Center= -5.6D-01, 1.4D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.136952 5 H s 150 -1.124276 8 H s
140 -1.117067 7 H s 130 1.109482 6 H s
44 1.041105 2 C px 46 -0.600154 2 C pz
15 0.465547 1 N px 104 -0.404188 4 N pz
139 -0.260987 7 H s 129 0.259080 6 H s
Vector 19 Occ=0.000000D+00 E= 2.155218D-02
MO Center= -2.4D-01, 9.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.656874 8 H s 120 1.616241 5 H s
130 -1.452635 6 H s 140 -1.449369 7 H s
43 1.106363 2 C s 14 -0.723928 1 N s
101 -0.717733 4 N s 17 -0.524850 1 N pz
39 0.467907 2 C s 104 -0.464687 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.120450D-02
MO Center= -4.8D-02, 3.0D-02, 2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.271150 5 H s 150 -1.209576 8 H s
130 -0.889241 6 H s 140 0.842930 7 H s
41 0.560484 2 C py 17 -0.481769 1 N pz
129 -0.411341 6 H s 139 0.407699 7 H s
101 -0.359093 4 N s 14 0.354646 1 N s
Vector 21 Occ=0.000000D+00 E= 4.520241D-02
MO Center= -3.9D-01, 1.0D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.595801 6 H s 140 -2.606725 7 H s
150 1.897981 8 H s 120 -1.878146 5 H s
102 -0.759636 4 N px 17 0.708362 1 N pz
14 -0.651383 1 N s 101 0.647668 4 N s
119 -0.383797 5 H s 149 0.378876 8 H s
Vector 22 Occ=0.000000D+00 E= 6.562824D-02
MO Center= 6.8D-02, -1.5D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.948206 2 C s 14 -2.387980 1 N s
101 -2.372125 4 N s 72 -2.357833 3 O s
120 -1.159445 5 H s 150 -1.137365 8 H s
39 0.874740 2 C s 10 0.535302 1 N s
97 0.537315 4 N s 140 -0.533619 7 H s
Vector 23 Occ=0.000000D+00 E= 6.911487D-02
MO Center= 2.5D-02, 6.3D-02, 5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.975673 2 C py 104 -0.642171 4 N pz
101 -0.623507 4 N s 15 0.581607 1 N px
150 -0.570922 8 H s 120 0.533726 5 H s
44 0.530491 2 C px 14 0.521210 1 N s
74 -0.521285 3 O py 16 -0.471419 1 N py
Vector 24 Occ=0.000000D+00 E= 8.844836D-02
MO Center= 3.6D-01, -3.6D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.155900 2 C s 46 -4.685958 2 C pz
101 -3.748991 4 N s 14 -3.720699 1 N s
44 -2.697112 2 C px 72 1.964110 3 O s
130 -1.854734 6 H s 140 -1.857284 7 H s
102 1.276461 4 N px 15 -1.093524 1 N px
Vector 25 Occ=0.000000D+00 E= 1.138739D-01
MO Center= 6.7D-02, -8.1D-03, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.069372 2 C px 14 5.881586 1 N s
101 -5.600364 4 N s 46 -3.965577 2 C pz
150 -3.675313 8 H s 120 3.535706 5 H s
104 -0.968915 4 N pz 15 0.911188 1 N px
73 -0.749029 3 O px 129 -0.736704 6 H s
Vector 26 Occ=0.000000D+00 E= 1.143190D-01
MO Center= -6.3D-01, 1.3D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.321292 2 C s 149 -1.775384 8 H s
119 -1.702423 5 H s 43 1.541485 2 C s
72 -1.355695 3 O s 10 1.204890 1 N s
97 1.197418 4 N s 101 1.106718 4 N s
102 1.095137 4 N px 139 -1.074473 7 H s
Vector 27 Occ=0.000000D+00 E= 1.243881D-01
MO Center= -2.9D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.051468 4 N s 14 2.782195 1 N s
43 -2.006671 2 C s 39 -1.495319 2 C s
16 1.444471 1 N py 103 -1.451277 4 N py
46 1.204148 2 C pz 139 -0.812825 7 H s
120 -0.762327 5 H s 129 -0.746560 6 H s
Vector 28 Occ=0.000000D+00 E= 1.340413D-01
MO Center= -2.4D-01, 1.1D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.747847 1 N pz 44 2.551904 2 C px
104 -2.184432 4 N pz 102 -1.884622 4 N px
140 -1.517551 7 H s 139 -1.473098 7 H s
46 -1.451564 2 C pz 129 1.413988 6 H s
130 1.344092 6 H s 119 -1.294333 5 H s
Vector 29 Occ=0.000000D+00 E= 1.349764D-01
MO Center= -6.5D-01, 1.2D-01, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.814548 2 C s 39 2.407180 2 C s
101 2.062811 4 N s 15 -2.047080 1 N px
14 1.947208 1 N s 120 -1.762955 5 H s
104 -1.714144 4 N pz 150 -1.685329 8 H s
46 1.405003 2 C pz 10 -1.183707 1 N s
Vector 30 Occ=0.000000D+00 E= 1.470777D-01
MO Center= -5.9D-01, 1.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.762766 4 N px 15 2.219634 1 N px
130 2.195643 6 H s 140 -2.135450 7 H s
17 -1.945049 1 N pz 101 1.767766 4 N s
14 -1.721363 1 N s 44 -1.629681 2 C px
119 1.093860 5 H s 149 -1.070606 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566413D-01
MO Center= -3.2D-01, 9.3D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.220151 5 H s 150 2.211661 8 H s
130 -1.974571 6 H s 140 -1.972519 7 H s
72 1.315714 3 O s 17 -1.162663 1 N pz
104 -1.089674 4 N pz 149 -0.955304 8 H s
10 0.921231 1 N s 97 0.917877 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727181D-01
MO Center= -3.5D-01, 1.0D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.016169 6 H s 140 3.018752 7 H s
150 -2.817524 8 H s 120 2.798784 5 H s
102 1.670025 4 N px 17 -1.534942 1 N pz
14 1.167785 1 N s 101 -1.132289 4 N s
139 -0.896591 7 H s 129 0.884917 6 H s
Vector 33 Occ=0.000000D+00 E= 1.929276D-01
MO Center= -1.3D-01, 3.8D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.674081 4 N s 14 5.585338 1 N s
129 -3.671316 6 H s 139 3.684356 7 H s
17 -2.692869 1 N pz 102 2.649293 4 N px
16 2.615565 1 N py 45 -2.283963 2 C py
103 2.229558 4 N py 130 -1.456198 6 H s
Vector 34 Occ=0.000000D+00 E= 2.040905D-01
MO Center= -1.7D-01, 6.2D-02, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.903213 2 C s 17 3.555970 1 N pz
139 3.210980 7 H s 129 3.149271 6 H s
104 2.763347 4 N pz 102 2.570419 4 N px
119 -2.410166 5 H s 149 -2.344198 8 H s
39 -1.674891 2 C s 101 1.333360 4 N s
Vector 35 Occ=0.000000D+00 E= 2.131893D-01
MO Center= -1.6D-01, 7.2D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.191735 5 H s 149 -4.200345 8 H s
102 3.465143 4 N px 17 -3.131533 1 N pz
14 -2.130156 1 N s 101 2.010996 4 N s
150 -1.423332 8 H s 120 1.407942 5 H s
15 1.320483 1 N px 10 -1.118835 1 N s
Vector 36 Occ=0.000000D+00 E= 2.410068D-01
MO Center= -1.3D-01, 6.3D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.859930 2 C s 101 -13.335844 4 N s
14 -13.191363 1 N s 39 5.754705 2 C s
46 -3.328954 2 C pz 129 2.722356 6 H s
139 2.669418 7 H s 15 -2.157897 1 N px
149 1.936108 8 H s 44 -1.869776 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488491D-01
MO Center= 1.2D-01, 1.9D-03, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.295810 1 N s 101 -10.035118 4 N s
44 5.147835 2 C px 15 4.399454 1 N px
104 -3.892811 4 N pz 46 -2.819400 2 C pz
120 2.207034 5 H s 150 -2.183176 8 H s
10 -2.140902 1 N s 97 2.108541 4 N s
Vector 38 Occ=0.000000D+00 E= 2.621317D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.443305 2 C s 72 -4.855946 3 O s
43 4.247151 2 C s 75 4.019472 3 O pz
46 -3.673361 2 C pz 17 2.671206 1 N pz
73 2.343647 3 O px 101 -2.128103 4 N s
102 2.083520 4 N px 44 -1.964212 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837957D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626276 2 C py 74 -2.409110 3 O py
17 -1.599130 1 N pz 102 1.465472 4 N px
119 1.091525 5 H s 149 -1.042542 8 H s
103 -0.886293 4 N py 140 0.779938 7 H s
130 -0.770516 6 H s 101 -0.764138 4 N s
Vector 40 Occ=0.000000D+00 E= 2.900854D-01
MO Center= -1.7D-01, 6.3D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.941039 1 N s 101 4.940426 4 N s
39 -4.860121 2 C s 46 1.971686 2 C pz
97 1.591840 4 N s 10 1.576151 1 N s
129 -1.404385 6 H s 149 -1.393335 8 H s
139 -1.325574 7 H s 119 -1.312715 5 H s
Vector 41 Occ=0.000000D+00 E= 3.229782D-01
MO Center= 5.7D-01, -4.6D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.407192 1 N s 101 -10.287345 4 N s
44 8.334603 2 C px 46 -4.284832 2 C pz
73 -2.683492 3 O px 150 -2.600171 8 H s
120 2.459673 5 H s 40 2.332554 2 C px
119 -2.333275 5 H s 149 2.012662 8 H s
Vector 42 Occ=0.000000D+00 E= 3.244417D-01
MO Center= 2.9D-01, -5.7D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.399005 3 O s 101 -7.035044 4 N s
43 5.729720 2 C s 14 -5.290779 1 N s
46 -4.517048 2 C pz 104 -2.045139 4 N pz
149 2.047792 8 H s 68 -1.904653 3 O s
130 -1.762275 6 H s 44 -1.734927 2 C px
Vector 43 Occ=0.000000D+00 E= 3.901638D-01
MO Center= -5.0D-02, 3.7D-02, -9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.184801 4 N s 14 2.137671 1 N s
44 1.952531 2 C px 139 1.428839 7 H s
129 -1.408193 6 H s 46 -1.164297 2 C pz
40 -1.134031 2 C px 100 0.972343 4 N pz
140 -0.898629 7 H s 130 0.888667 6 H s
Vector 44 Occ=0.000000D+00 E= 4.200586D-01
MO Center= 6.9D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.220591 3 O s 42 -3.188385 2 C pz
149 -2.585005 8 H s 119 -2.567593 5 H s
46 -2.298279 2 C pz 14 -2.062469 1 N s
101 -2.049142 4 N s 129 2.003602 6 H s
139 2.003399 7 H s 40 -1.843611 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924831D-01
MO Center= -1.1D+00, 1.8D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.429541 2 C s 129 -3.280673 6 H s
15 -2.594712 1 N px 44 -2.328970 2 C px
43 2.256199 2 C s 139 2.229370 7 H s
40 -1.789790 2 C px 119 -1.736491 5 H s
14 -1.611872 1 N s 35 -1.464327 2 C s
Vector 46 Occ=0.000000D+00 E= 4.938573D-01
MO Center= 4.2D-01, -5.9D-03, -9.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.580104 2 C s 43 5.270401 2 C s
35 -3.411223 2 C s 101 -2.881820 4 N s
14 -2.518501 1 N s 72 -2.437247 3 O s
139 -2.369957 7 H s 104 -2.336340 4 N pz
56 -1.895312 2 C dyy 58 -1.831220 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.408882D-01
MO Center= -4.0D-01, 8.9D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.408505 2 C s 14 -9.583356 1 N s
101 -9.431664 4 N s 43 8.202176 2 C s
35 -4.663668 2 C s 10 -4.577729 1 N s
97 -4.534221 4 N s 149 3.161844 8 H s
119 3.116062 5 H s 42 -2.801769 2 C pz
center of mass
--------------
x = 0.03541158 y = 0.05170146 z = 0.06939882
moments of inertia (a.u.)
------------------
164.327141961067 -5.133493504776 5.617574996870
-5.133493504776 330.649007683384 19.409880510500
5.617574996870 19.409880510500 173.571668464794
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770191 -0.150289 -0.150289 -0.469613
1 0 1 0 0.141769 -0.904798 -0.904798 1.951365
1 0 0 1 -1.336379 -0.386193 -0.386193 -0.563993
2 2 0 0 -14.631476 -57.986073 -57.986073 101.340670
2 1 1 0 -1.511276 -1.413420 -1.413420 1.315563
2 1 0 1 -2.583911 2.370961 2.370961 -7.325833
2 0 2 0 -19.551102 -10.863807 -10.863807 2.176512
2 0 1 1 0.722374 5.313531 5.313531 -9.904687
2 0 0 2 -17.248031 -54.505924 -54.505924 91.763817
Line search:
step= 1.00 grad=-1.8D-05 hess= 7.9D-06 energy= -225.359246 mode=downhill
new step= 1.17 predicted energy= -225.359246
--------
Step 25
--------
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 -1.31714794 -0.05217798 0.03821115
2 C 6.0000 0.06265328 0.01880425 0.11286582
3 O 8.0000 0.66978019 -0.09155398 1.16110548
4 N 7.0000 0.69688220 0.22720260 -1.09985441
5 H 1.0000 -1.77426489 0.05198300 0.92826394
6 H 1.0000 -1.78342725 0.39159898 -0.73747535
7 H 1.0000 0.23242329 -0.05636486 -1.94775470
8 H 1.0000 1.68507138 0.03989075 -1.07592317
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7086617682
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4684564693 1.9514705976 -0.5638061259
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3218.9
Time prior to 1st pass: 3218.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592471082 -3.49D+02 7.73D-06 1.72D-06 3230.2
d= 0,ls=0.0,diis 2 -225.3592472209 -1.13D-07 5.94D-06 1.06D-06 3241.4
Total DFT energy = -225.359247220870
One electron energy = -551.303965284939
Coulomb energy = 231.620038970519
Exchange-Corr. energy = -29.383982674657
Nuclear repulsion energy = 123.708661768207
Numeric. integr. density = 32.000000504263
Total iterative time = 22.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030686D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054720D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.404866 3 O s 35 0.272566 2 C s
68 0.253076 3 O s
Vector 6 Occ=2.000000D+00 E=-9.301833D-01
MO Center= -1.1D-01, 4.9D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298052 1 N s 93 0.296920 4 N s
64 -0.280328 3 O s 68 -0.196956 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911492D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357734 1 N s 93 -0.358971 4 N s
10 0.181575 1 N s 97 -0.182386 4 N s
Vector 8 Occ=2.000000D+00 E=-6.223887D-01
MO Center= -2.2D-01, 7.1D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320030 2 C s 7 0.192504 1 N px
Vector 9 Occ=2.000000D+00 E=-5.596331D-01
MO Center= -3.1D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210866 4 N pz 36 0.174732 2 C px
7 -0.160776 1 N px 128 0.154504 6 H s
138 -0.152392 7 H s
Vector 10 Occ=2.000000D+00 E=-5.470438D-01
MO Center= -2.7D-01, 8.0D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207858 1 N pz 94 0.169019 4 N px
Vector 11 Occ=2.000000D+00 E=-4.794956D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236628 4 N px 9 -0.184406 1 N pz
118 -0.174963 5 H s 148 0.175591 8 H s
90 0.164557 4 N px 7 0.152337 1 N px
Vector 12 Occ=2.000000D+00 E=-4.348716D-01
MO Center= 6.7D-02, 2.0D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246777 2 C py 66 0.192799 3 O py
33 0.166124 2 C py 95 0.160373 4 N py
70 0.158994 3 O py 8 0.154475 1 N py
Vector 13 Occ=2.000000D+00 E=-4.250027D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310244 3 O s 67 0.284432 3 O pz
64 0.227953 3 O s 63 0.203655 3 O pz
38 -0.190565 2 C pz 71 0.183827 3 O pz
65 0.166157 3 O px
Vector 14 Occ=2.000000D+00 E=-2.913338D-01
MO Center= -2.7D-01, 9.8D-02, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.298037 4 N py 8 0.279282 1 N py
99 -0.272601 4 N py 12 0.253692 1 N py
91 -0.201915 4 N py 4 0.189201 1 N py
Vector 15 Occ=2.000000D+00 E=-2.883084D-01
MO Center= 2.4D-01, -3.4D-02, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300906 3 O py 70 0.262708 3 O py
62 0.205739 3 O py 8 -0.171069 1 N py
65 0.166476 3 O px 12 -0.154233 1 N py
69 0.150895 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708308D-01
MO Center= 4.2D-01, -4.3D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310856 3 O px 69 0.278115 3 O px
61 0.214922 3 O px 67 -0.193078 3 O pz
71 -0.172612 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.536812D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838822 6 H s 140 -0.842076 7 H s
43 0.823311 2 C s 101 0.407554 4 N s
14 0.403382 1 N s 120 -0.326340 5 H s
150 -0.325022 8 H s 10 0.293204 1 N s
97 0.292517 4 N s 139 -0.265026 7 H s
Vector 18 Occ=0.000000D+00 E= 2.248736D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.135978 5 H s 150 -1.123657 8 H s
140 -1.117310 7 H s 130 1.109518 6 H s
44 1.040707 2 C px 46 -0.599839 2 C pz
15 0.465484 1 N px 104 -0.404197 4 N pz
139 -0.261214 7 H s 129 0.259247 6 H s
Vector 19 Occ=0.000000D+00 E= 2.155396D-02
MO Center= -2.4D-01, 9.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.655923 8 H s 120 1.617383 5 H s
130 -1.452768 6 H s 140 -1.448911 7 H s
43 1.106604 2 C s 14 -0.724137 1 N s
101 -0.718555 4 N s 17 -0.524783 1 N pz
39 0.468278 2 C s 104 -0.464388 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.116692D-02
MO Center= -4.7D-02, 3.0D-02, 1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.271489 5 H s 150 -1.212726 8 H s
130 -0.887843 6 H s 140 0.843127 7 H s
41 0.560132 2 C py 17 -0.481374 1 N pz
129 -0.411069 6 H s 139 0.407806 7 H s
101 -0.360493 4 N s 14 0.355346 1 N s
Vector 21 Occ=0.000000D+00 E= 4.520343D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.593612 6 H s 140 -2.605891 7 H s
150 1.896978 8 H s 120 -1.877730 5 H s
102 -0.758994 4 N px 17 0.707705 1 N pz
14 -0.651212 1 N s 101 0.646049 4 N s
119 -0.383675 5 H s 149 0.378734 8 H s
Vector 22 Occ=0.000000D+00 E= 6.562267D-02
MO Center= 6.7D-02, -9.7D-03, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.949759 2 C s 14 -2.388123 1 N s
101 -2.373980 4 N s 72 -2.357126 3 O s
120 -1.158099 5 H s 150 -1.138567 8 H s
39 0.874646 2 C s 10 0.535379 1 N s
97 0.536880 4 N s 140 -0.533064 7 H s
Vector 23 Occ=0.000000D+00 E= 6.911078D-02
MO Center= 2.5D-02, 5.8D-02, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.975880 2 C py 104 -0.641593 4 N pz
101 -0.617845 4 N s 15 0.582737 1 N px
150 -0.569835 8 H s 120 0.536859 5 H s
44 0.529855 2 C px 14 0.525417 1 N s
74 -0.521015 3 O py 16 -0.471253 1 N py
Vector 24 Occ=0.000000D+00 E= 8.845125D-02
MO Center= 3.6D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.155545 2 C s 46 -4.686186 2 C pz
101 -3.748365 4 N s 14 -3.720572 1 N s
44 -2.697407 2 C px 72 1.964518 3 O s
130 -1.854677 6 H s 140 -1.857665 7 H s
102 1.276608 4 N px 15 -1.093609 1 N px
Vector 25 Occ=0.000000D+00 E= 1.138619D-01
MO Center= 5.8D-02, -4.2D-03, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.061862 2 C px 14 5.881160 1 N s
101 -5.592193 4 N s 46 -3.960476 2 C pz
150 -3.677651 8 H s 120 3.525441 5 H s
104 -0.968197 4 N pz 15 0.904201 1 N px
73 -0.746659 3 O px 129 -0.747458 6 H s
Vector 26 Occ=0.000000D+00 E= 1.143204D-01
MO Center= -6.3D-01, 1.3D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.318340 2 C s 149 -1.778078 8 H s
119 -1.696368 5 H s 43 1.541748 2 C s
72 -1.355355 3 O s 10 1.204135 1 N s
97 1.196080 4 N s 101 1.159279 4 N s
102 1.092987 4 N px 139 -1.079429 7 H s
Vector 27 Occ=0.000000D+00 E= 1.243700D-01
MO Center= -2.9D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.049249 4 N s 14 2.786854 1 N s
43 -2.007671 2 C s 39 -1.497750 2 C s
16 1.444454 1 N py 103 -1.451165 4 N py
46 1.201274 2 C pz 139 -0.811582 7 H s
120 -0.760302 5 H s 129 -0.746285 6 H s
Vector 28 Occ=0.000000D+00 E= 1.340260D-01
MO Center= -2.5D-01, 1.1D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.749366 1 N pz 44 2.557407 2 C px
104 -2.179086 4 N pz 102 -1.886093 4 N px
140 -1.514726 7 H s 139 -1.471975 7 H s
46 -1.460547 2 C pz 129 1.414990 6 H s
130 1.346445 6 H s 119 -1.292262 5 H s
Vector 29 Occ=0.000000D+00 E= 1.349850D-01
MO Center= -6.4D-01, 1.2D-01, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.817120 2 C s 39 2.410177 2 C s
101 2.059426 4 N s 15 -2.045883 1 N px
14 1.949488 1 N s 120 -1.762506 5 H s
104 -1.721209 4 N pz 150 -1.688411 8 H s
46 1.398415 2 C pz 10 -1.181673 1 N s
Vector 30 Occ=0.000000D+00 E= 1.470695D-01
MO Center= -5.9D-01, 1.4D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.763790 4 N px 15 2.217615 1 N px
130 2.195286 6 H s 140 -2.135234 7 H s
17 -1.947420 1 N pz 101 1.770429 4 N s
14 -1.723280 1 N s 44 -1.633517 2 C px
119 1.096402 5 H s 149 -1.070827 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566431D-01
MO Center= -3.3D-01, 9.3D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.222094 5 H s 150 2.207835 8 H s
130 -1.974048 6 H s 140 -1.971054 7 H s
72 1.314102 3 O s 17 -1.161849 1 N pz
104 -1.089708 4 N pz 149 -0.958288 8 H s
10 0.921799 1 N s 97 0.918789 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727022D-01
MO Center= -3.5D-01, 1.0D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.009701 6 H s 140 3.017184 7 H s
150 -2.821338 8 H s 120 2.798654 5 H s
102 1.670700 4 N px 17 -1.529201 1 N pz
14 1.163174 1 N s 101 -1.126241 4 N s
139 -0.900343 7 H s 129 0.891036 6 H s
Vector 33 Occ=0.000000D+00 E= 1.928964D-01
MO Center= -1.3D-01, 3.7D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.671531 4 N s 14 5.582131 1 N s
129 -3.668137 6 H s 139 3.677638 7 H s
17 -2.694897 1 N pz 102 2.647656 4 N px
16 2.618813 1 N py 45 -2.286424 2 C py
103 2.232592 4 N py 130 -1.459438 6 H s
Vector 34 Occ=0.000000D+00 E= 2.040451D-01
MO Center= -1.7D-01, 6.5D-02, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.904693 2 C s 17 3.550725 1 N pz
139 3.213613 7 H s 129 3.144357 6 H s
104 2.764268 4 N pz 102 2.577881 4 N px
119 -2.404216 5 H s 149 -2.350460 8 H s
39 -1.669962 2 C s 14 1.326453 1 N s
Vector 35 Occ=0.000000D+00 E= 2.132193D-01
MO Center= -1.6D-01, 7.0D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.196664 5 H s 149 -4.197700 8 H s
102 3.456969 4 N px 17 -3.134308 1 N pz
14 -2.143003 1 N s 101 2.023216 4 N s
150 -1.420326 8 H s 120 1.407153 5 H s
15 1.316837 1 N px 10 -1.117357 1 N s
Vector 36 Occ=0.000000D+00 E= 2.410085D-01
MO Center= -1.3D-01, 6.3D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.860765 2 C s 101 -13.334524 4 N s
14 -13.190395 1 N s 39 5.756531 2 C s
46 -3.328412 2 C pz 129 2.720978 6 H s
139 2.670602 7 H s 15 -2.157637 1 N px
149 1.934977 8 H s 44 -1.869912 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488418D-01
MO Center= 1.2D-01, 2.1D-03, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.295517 1 N s 101 -10.038607 4 N s
44 5.149106 2 C px 15 4.400048 1 N px
104 -3.892166 4 N pz 46 -2.820472 2 C pz
120 2.208434 5 H s 150 -2.184205 8 H s
10 -2.140448 1 N s 97 2.108640 4 N s
Vector 38 Occ=0.000000D+00 E= 2.621048D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.443345 2 C s 72 -4.855180 3 O s
43 4.238215 2 C s 75 4.019014 3 O pz
46 -3.670061 2 C pz 17 2.666675 1 N pz
73 2.343160 3 O px 101 -2.123724 4 N s
102 2.080865 4 N px 44 -1.961490 2 C px
Vector 39 Occ=0.000000D+00 E= 2.838016D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.625990 2 C py 74 -2.408829 3 O py
17 -1.600151 1 N pz 102 1.464814 4 N px
119 1.090818 5 H s 149 -1.043463 8 H s
103 -0.886146 4 N py 140 0.780810 7 H s
130 -0.769997 6 H s 101 -0.758724 4 N s
Vector 40 Occ=0.000000D+00 E= 2.900884D-01
MO Center= -1.7D-01, 6.3D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.937954 1 N s 101 4.940304 4 N s
39 -4.858854 2 C s 46 1.967491 2 C pz
97 1.593116 4 N s 10 1.576837 1 N s
129 -1.404178 6 H s 149 -1.392393 8 H s
139 -1.327423 7 H s 119 -1.311784 5 H s
Vector 41 Occ=0.000000D+00 E= 3.229827D-01
MO Center= 5.7D-01, -4.5D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.443666 1 N s 101 -10.241549 4 N s
44 8.346842 2 C px 46 -4.255043 2 C pz
73 -2.678034 3 O px 150 -2.603108 8 H s
120 2.452368 5 H s 119 -2.345456 5 H s
40 2.333309 2 C px 149 2.001240 8 H s
Vector 42 Occ=0.000000D+00 E= 3.244267D-01
MO Center= 2.8D-01, -5.8D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.390991 3 O s 101 -7.107990 4 N s
43 5.732628 2 C s 14 -5.225058 1 N s
46 -4.548779 2 C pz 149 2.060826 8 H s
104 -2.047525 4 N pz 68 -1.904764 3 O s
130 -1.766395 6 H s 44 -1.683480 2 C px
Vector 43 Occ=0.000000D+00 E= 3.901810D-01
MO Center= -5.0D-02, 3.7D-02, -9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.182193 4 N s 14 2.133448 1 N s
44 1.951646 2 C px 139 1.426429 7 H s
129 -1.405348 6 H s 46 -1.163551 2 C pz
40 -1.133675 2 C px 100 0.971892 4 N pz
140 -0.898838 7 H s 130 0.889448 6 H s
Vector 44 Occ=0.000000D+00 E= 4.200366D-01
MO Center= 7.0D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.220819 3 O s 42 -3.186371 2 C pz
149 -2.585718 8 H s 119 -2.566845 5 H s
46 -2.297988 2 C pz 14 -2.058651 1 N s
101 -2.046852 4 N s 129 2.001882 6 H s
139 2.002251 7 H s 40 -1.842624 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924266D-01
MO Center= -1.1D+00, 1.8D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.436524 2 C s 129 -3.282827 6 H s
15 -2.595248 1 N px 44 -2.330985 2 C px
43 2.261302 2 C s 139 2.227200 7 H s
40 -1.790666 2 C px 119 -1.732531 5 H s
14 -1.619778 1 N s 35 -1.466968 2 C s
Vector 46 Occ=0.000000D+00 E= 4.938386D-01
MO Center= 4.2D-01, -6.0D-03, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.575209 2 C s 43 5.272968 2 C s
35 -3.410586 2 C s 101 -2.887051 4 N s
14 -2.522192 1 N s 72 -2.428968 3 O s
139 -2.373663 7 H s 104 -2.339484 4 N pz
56 -1.894851 2 C dyy 58 -1.830794 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.408634D-01
MO Center= -4.0D-01, 9.0D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.404017 2 C s 14 -9.577868 1 N s
101 -9.431764 4 N s 43 8.197654 2 C s
35 -4.662367 2 C s 10 -4.576854 1 N s
97 -4.533767 4 N s 149 3.162586 8 H s
119 3.115377 5 H s 42 -2.799490 2 C pz
center of mass
--------------
x = 0.03545282 y = 0.05170606 z = 0.06940516
moments of inertia (a.u.)
------------------
164.334757645668 -5.141487018437 5.617201214137
-5.141487018437 330.651284780028 19.417152724289
5.617201214137 19.417152724289 173.575973346023
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.770416 -0.150980 -0.150980 -0.468456
1 0 1 0 0.141874 -0.904798 -0.904798 1.951471
1 0 0 1 -1.336435 -0.386314 -0.386314 -0.563806
2 2 0 0 -14.631309 -57.985800 -57.985800 101.340291
2 1 1 0 -1.511847 -1.415527 -1.415527 1.319208
2 1 0 1 -2.583806 2.370477 2.370477 -7.324760
2 0 2 0 -19.550773 -10.865282 -10.865282 2.179791
2 0 1 1 0.723032 5.315576 5.315576 -9.908120
2 0 0 2 -17.249432 -54.506895 -54.506895 91.764358
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489049 -0.098602 0.072209 0.000211 -0.000252 0.002010
2 C 0.118398 0.035535 0.213285 -0.000420 0.000062 -0.000308
3 O 1.265701 -0.173012 2.194171 0.000237 -0.000214 0.000546
4 N 1.316916 0.429351 -2.078423 0.000869 -0.000038 0.000940
5 H -3.352874 0.098234 1.754164 0.000235 0.000232 -0.000130
6 H -3.370189 0.740015 -1.393626 -0.000592 -0.000095 -0.001663
7 H 0.439216 -0.106514 -3.680723 -0.000364 0.000343 -0.001122
8 H 3.184323 0.075383 -2.033200 -0.000176 -0.000039 -0.000274
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.91 |
----------------------------------------
| WALL | 0.04 | 32.90 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -225.35924722 -1.1D-05 0.00201 0.00069 0.00239 0.00725 3283.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3281.0
Time prior to 1st pass: 3281.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592537372 -3.49D+02 2.48D-05 1.54D-05 3292.0
d= 0,ls=0.0,diis 2 -225.3592549773 -1.24D-06 1.49D-05 7.84D-06 3303.1
d= 0,ls=0.0,diis 3 -225.3592550108 -3.36D-08 8.38D-06 7.13D-06 3314.3
Total DFT energy = -225.359255010816
One electron energy = -551.319853908071
Coulomb energy = 231.626193698853
Exchange-Corr. energy = -29.384065598202
Nuclear repulsion energy = 123.718470796605
Numeric. integr. density = 32.000000378734
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030678D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054988D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405388 3 O s 35 0.272393 2 C s
68 0.253355 3 O s
Vector 6 Occ=2.000000D+00 E=-9.302660D-01
MO Center= -1.1D-01, 5.0D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298203 1 N s 93 0.297228 4 N s
64 -0.279545 3 O s 68 -0.196454 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910455D-01
MO Center= -2.7D-01, 8.0D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357799 1 N s 93 -0.358856 4 N s
10 0.181680 1 N s 97 -0.182295 4 N s
Vector 8 Occ=2.000000D+00 E=-6.222595D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320260 2 C s 7 0.192640 1 N px
Vector 9 Occ=2.000000D+00 E=-5.597144D-01
MO Center= -3.1D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210358 4 N pz 36 0.174531 2 C px
7 -0.160462 1 N px 128 0.155013 6 H s
138 -0.151966 7 H s
Vector 10 Occ=2.000000D+00 E=-5.470176D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207490 1 N pz 94 0.169381 4 N px
Vector 11 Occ=2.000000D+00 E=-4.792198D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236621 4 N px 9 -0.184119 1 N pz
118 -0.174925 5 H s 148 0.175592 8 H s
90 0.164527 4 N px 7 0.152581 1 N px
Vector 12 Occ=2.000000D+00 E=-4.349384D-01
MO Center= 6.8D-02, 2.0D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246807 2 C py 66 0.193203 3 O py
33 0.166163 2 C py 95 0.160122 4 N py
70 0.159311 3 O py 8 0.154107 1 N py
Vector 13 Occ=2.000000D+00 E=-4.252588D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310313 3 O s 67 0.284418 3 O pz
64 0.228005 3 O s 63 0.203672 3 O pz
38 -0.190566 2 C pz 71 0.183730 3 O pz
65 0.166218 3 O px
Vector 14 Occ=2.000000D+00 E=-2.912505D-01
MO Center= -2.5D-01, 1.0D-01, -5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.299862 4 N py 8 0.276877 1 N py
99 -0.274305 4 N py 12 0.251564 1 N py
91 -0.203184 4 N py 4 0.187561 1 N py
Vector 15 Occ=2.000000D+00 E=-2.885216D-01
MO Center= 2.3D-01, -3.7D-02, 5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300219 3 O py 70 0.262061 3 O py
62 0.205266 3 O py 8 -0.174482 1 N py
65 0.167057 3 O px 12 -0.157226 1 N py
69 0.151321 3 O px
Vector 16 Occ=2.000000D+00 E=-2.709743D-01
MO Center= 4.2D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310358 3 O px 69 0.277618 3 O px
61 0.214571 3 O px 67 -0.192771 3 O pz
71 -0.172325 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.528364D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838035 6 H s 140 -0.842018 7 H s
43 0.823700 2 C s 101 0.407999 4 N s
14 0.403604 1 N s 120 -0.327931 5 H s
150 -0.326640 8 H s 10 0.292879 1 N s
97 0.292261 4 N s 139 -0.264404 7 H s
Vector 18 Occ=0.000000D+00 E= 2.292050D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.138274 5 H s 150 -1.125573 8 H s
140 -1.115785 7 H s 130 1.107964 6 H s
44 1.041024 2 C px 46 -0.600228 2 C pz
15 0.465949 1 N px 104 -0.404299 4 N pz
139 -0.260483 7 H s 129 0.258594 6 H s
Vector 19 Occ=0.000000D+00 E= 2.158470D-02
MO Center= -2.4D-01, 9.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.656278 8 H s 120 1.616266 5 H s
130 -1.456064 6 H s 140 -1.451547 7 H s
43 1.111226 2 C s 14 -0.724970 1 N s
101 -0.718027 4 N s 17 -0.525129 1 N pz
39 0.468091 2 C s 104 -0.463954 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.117413D-02
MO Center= -4.9D-02, 3.1D-02, 1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.277152 5 H s 150 -1.215645 8 H s
130 -0.895945 6 H s 140 0.850965 7 H s
41 0.559332 2 C py 17 -0.484500 1 N pz
129 -0.412536 6 H s 139 0.408741 7 H s
101 -0.362987 4 N s 14 0.360760 1 N s
Vector 21 Occ=0.000000D+00 E= 4.524109D-02
MO Center= -3.9D-01, 1.0D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.592927 6 H s 140 -2.603690 7 H s
150 1.891507 8 H s 120 -1.869319 5 H s
102 -0.756992 4 N px 17 0.705491 1 N pz
14 -0.645060 1 N s 101 0.643710 4 N s
119 -0.383056 5 H s 149 0.378279 8 H s
Vector 22 Occ=0.000000D+00 E= 6.561115D-02
MO Center= 7.2D-02, -2.7D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.941811 2 C s 14 -2.384295 1 N s
72 -2.361562 3 O s 101 -2.365470 4 N s
120 -1.162998 5 H s 150 -1.136382 8 H s
39 0.878020 2 C s 97 0.537554 4 N s
10 0.534508 1 N s 140 -0.533295 7 H s
Vector 23 Occ=0.000000D+00 E= 6.912752D-02
MO Center= 2.5D-02, 7.5D-02, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.976565 2 C py 104 -0.642498 4 N pz
101 -0.626331 4 N s 15 0.580085 1 N px
150 -0.576734 8 H s 120 0.530512 5 H s
44 0.523068 2 C px 74 -0.521209 3 O py
14 0.503932 1 N s 16 -0.472172 1 N py
Vector 24 Occ=0.000000D+00 E= 8.844533D-02
MO Center= 3.5D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.166528 2 C s 46 -4.688967 2 C pz
101 -3.755866 4 N s 14 -3.726130 1 N s
44 -2.696518 2 C px 72 1.962845 3 O s
130 -1.857791 6 H s 140 -1.861929 7 H s
102 1.273559 4 N px 15 -1.093774 1 N px
Vector 25 Occ=0.000000D+00 E= 1.138622D-01
MO Center= 8.3D-02, -1.3D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.073208 2 C px 14 5.880832 1 N s
101 -5.618343 4 N s 46 -3.969121 2 C pz
150 -3.670328 8 H s 120 3.553987 5 H s
104 -0.962972 4 N pz 15 0.921256 1 N px
73 -0.753427 3 O px 129 -0.721387 6 H s
Vector 26 Occ=0.000000D+00 E= 1.144443D-01
MO Center= -6.5D-01, 1.4D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330413 2 C s 149 -1.775921 8 H s
119 -1.717991 5 H s 43 1.544519 2 C s
72 -1.353160 3 O s 10 1.206885 1 N s
97 1.199344 4 N s 102 1.103302 4 N px
139 -1.059246 7 H s 130 1.042167 6 H s
Vector 27 Occ=0.000000D+00 E= 1.243548D-01
MO Center= -2.9D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.066598 4 N s 14 2.784806 1 N s
43 -2.001325 2 C s 39 -1.492501 2 C s
103 -1.454070 4 N py 16 1.443632 1 N py
46 1.206311 2 C pz 139 -0.816617 7 H s
120 -0.765189 5 H s 129 -0.751006 6 H s
Vector 28 Occ=0.000000D+00 E= 1.340383D-01
MO Center= -2.7D-01, 1.1D-01, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.751029 1 N pz 44 2.554799 2 C px
104 -2.157294 4 N pz 102 -1.887955 4 N px
140 -1.512100 7 H s 46 -1.484593 2 C pz
139 -1.467582 7 H s 129 1.422399 6 H s
130 1.366730 6 H s 119 -1.275222 5 H s
Vector 29 Occ=0.000000D+00 E= 1.350338D-01
MO Center= -6.2D-01, 1.2D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.822830 2 C s 39 2.414914 2 C s
101 2.050638 4 N s 15 -2.037716 1 N px
14 1.953781 1 N s 104 -1.752202 4 N pz
120 -1.756328 5 H s 150 -1.694318 8 H s
46 1.374397 2 C pz 10 -1.172569 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471321D-01
MO Center= -5.9D-01, 1.3D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.774186 4 N px 15 2.217444 1 N px
130 2.178552 6 H s 140 -2.124586 7 H s
17 -1.961647 1 N pz 101 1.761184 4 N s
14 -1.709587 1 N s 44 -1.628069 2 C px
119 1.093881 5 H s 149 -1.074431 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566665D-01
MO Center= -3.3D-01, 9.3D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.221886 5 H s 150 2.212980 8 H s
130 -1.983209 6 H s 140 -1.974511 7 H s
72 1.317305 3 O s 17 -1.163266 1 N pz
104 -1.090177 4 N pz 149 -0.947443 8 H s
10 0.913863 1 N s 97 0.912170 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727867D-01
MO Center= -3.5D-01, 1.0D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.025593 6 H s 140 3.026994 7 H s
150 -2.807750 8 H s 120 2.787697 5 H s
102 1.659052 4 N px 17 -1.532761 1 N pz
14 1.175057 1 N s 101 -1.146739 4 N s
139 -0.891844 7 H s 129 0.874816 6 H s
Vector 33 Occ=0.000000D+00 E= 1.929468D-01
MO Center= -1.2D-01, 4.0D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.677661 4 N s 14 5.590936 1 N s
139 3.694763 7 H s 129 -3.669740 6 H s
17 -2.685155 1 N pz 102 2.658442 4 N px
16 2.620720 1 N py 45 -2.289851 2 C py
103 2.237235 4 N py 130 -1.439164 6 H s
Vector 34 Occ=0.000000D+00 E= 2.040838D-01
MO Center= -1.7D-01, 6.5D-02, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.941364 2 C s 17 -3.546695 1 N pz
139 -3.203467 7 H s 129 -3.164546 6 H s
104 -2.760428 4 N pz 102 -2.568077 4 N px
119 2.391184 5 H s 149 2.352973 8 H s
39 1.683200 2 C s 101 -1.363241 4 N s
Vector 35 Occ=0.000000D+00 E= 2.132429D-01
MO Center= -1.6D-01, 6.6D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.203200 5 H s 149 -4.189028 8 H s
102 3.447981 4 N px 17 -3.142984 1 N pz
14 -2.194969 1 N s 101 2.037208 4 N s
150 -1.422148 8 H s 120 1.408988 5 H s
15 1.303550 1 N px 10 -1.109451 1 N s
Vector 36 Occ=0.000000D+00 E= 2.410532D-01
MO Center= -1.3D-01, 6.4D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.852950 2 C s 101 -13.327556 4 N s
14 -13.192364 1 N s 39 5.752711 2 C s
46 -3.322890 2 C pz 129 2.727778 6 H s
139 2.677934 7 H s 15 -2.160288 1 N px
149 1.939045 8 H s 44 -1.874715 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488596D-01
MO Center= 1.1D-01, 3.3D-03, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.273736 1 N s 101 -10.031605 4 N s
44 5.142680 2 C px 15 4.402952 1 N px
104 -3.891014 4 N pz 46 -2.819746 2 C pz
120 2.212014 5 H s 150 -2.189627 8 H s
10 -2.146145 1 N s 97 2.115769 4 N s
Vector 38 Occ=0.000000D+00 E= 2.620138D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.448654 2 C s 72 -4.865594 3 O s
43 4.223058 2 C s 75 4.019087 3 O pz
46 -3.659892 2 C pz 17 2.670881 1 N pz
73 2.345587 3 O px 101 -2.111437 4 N s
102 2.070715 4 N px 44 -1.958492 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837559D-01
MO Center= 5.8D-01, -7.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626981 2 C py 74 -2.409403 3 O py
17 -1.598657 1 N pz 102 1.465503 4 N px
119 1.090818 5 H s 149 -1.038386 8 H s
103 -0.883896 4 N py 101 -0.782258 4 N s
140 0.781110 7 H s 130 -0.772921 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900911D-01
MO Center= -1.7D-01, 6.3D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.944889 1 N s 101 4.945644 4 N s
39 -4.856639 2 C s 46 1.965866 2 C pz
97 1.593077 4 N s 10 1.576902 1 N s
129 -1.401537 6 H s 149 -1.400278 8 H s
139 -1.323807 7 H s 119 -1.315718 5 H s
Vector 41 Occ=0.000000D+00 E= 3.229092D-01
MO Center= 5.5D-01, -4.9D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.317775 1 N s 101 -10.400288 4 N s
44 8.306424 2 C px 46 -4.355991 2 C pz
73 -2.695587 3 O px 150 -2.590179 8 H s
120 2.473879 5 H s 40 2.329210 2 C px
119 -2.308880 5 H s 149 2.048287 8 H s
Vector 42 Occ=0.000000D+00 E= 3.243678D-01
MO Center= 3.1D-01, -5.5D-02, 7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.402287 3 O s 101 -6.894170 4 N s
43 5.769188 2 C s 14 -5.483719 1 N s
46 -4.466739 2 C pz 104 -2.026875 4 N pz
149 2.007124 8 H s 68 -1.902894 3 O s
44 -1.875678 2 C px 130 -1.754114 6 H s
Vector 43 Occ=0.000000D+00 E= 3.900118D-01
MO Center= -5.0D-02, 3.7D-02, -8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.188413 4 N s 14 2.138288 1 N s
44 1.958267 2 C px 139 1.421060 7 H s
129 -1.403839 6 H s 46 -1.167597 2 C pz
40 -1.131404 2 C px 100 0.970675 4 N pz
140 -0.898894 7 H s 130 0.887722 6 H s
Vector 44 Occ=0.000000D+00 E= 4.202077D-01
MO Center= 6.8D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.217548 3 O s 42 -3.188079 2 C pz
119 -2.571456 5 H s 149 -2.580699 8 H s
46 -2.291369 2 C pz 14 -2.061199 1 N s
101 -2.045445 4 N s 129 2.005128 6 H s
139 1.998834 7 H s 40 -1.842833 2 C px
Vector 45 Occ=0.000000D+00 E= 4.926059D-01
MO Center= -1.1D+00, 1.8D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.350851 2 C s 129 -3.276442 6 H s
15 -2.583702 1 N px 44 -2.325907 2 C px
139 2.236897 7 H s 43 2.220838 2 C s
40 -1.795380 2 C px 119 -1.737126 5 H s
14 -1.585246 1 N s 35 -1.442444 2 C s
Vector 46 Occ=0.000000D+00 E= 4.939416D-01
MO Center= 4.1D-01, -5.9D-03, -9.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.669745 2 C s 43 5.311874 2 C s
35 -3.435748 2 C s 101 -2.913659 4 N s
14 -2.553648 1 N s 72 -2.458505 3 O s
139 -2.346629 7 H s 104 -2.329761 4 N pz
56 -1.908021 2 C dyy 58 -1.844894 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.409137D-01
MO Center= -4.0D-01, 9.0D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.345798 2 C s 14 -9.571668 1 N s
101 -9.426731 4 N s 43 8.176566 2 C s
35 -4.649654 2 C s 10 -4.591349 1 N s
97 -4.538062 4 N s 149 3.177183 8 H s
119 3.126178 5 H s 42 -2.816539 2 C pz
center of mass
--------------
x = 0.03523801 y = 0.05211750 z = 0.06884934
moments of inertia (a.u.)
------------------
164.325644397510 -5.137130102073 5.601080069441
-5.137130102073 330.611448588872 19.415941052055
5.601080069441 19.415941052055 173.552118156808
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.769751 -0.147648 -0.147648 -0.474454
1 0 1 0 0.140466 -0.911229 -0.911229 1.962923
1 0 0 1 -1.334477 -0.377606 -0.377606 -0.579266
2 2 0 0 -14.632763 -57.979269 -57.979269 101.325774
2 1 1 0 -1.511350 -1.414549 -1.414549 1.317747
2 1 0 1 -2.584626 2.368832 2.368832 -7.322291
2 0 2 0 -19.548203 -10.866278 -10.866278 2.184352
2 0 1 1 0.723689 5.315126 5.315126 -9.906562
2 0 0 2 -17.253380 -54.501554 -54.501554 91.749728
Line search:
step= 1.00 grad=-1.1D-05 hess= 2.7D-06 energy= -225.359255 mode=downhill
new step= 1.92 predicted energy= -225.359257
--------
Step 26
--------
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 -1.31729167 -0.05144541 0.03701629
2 C 6.0000 0.06288637 0.01871725 0.11291036
3 O 8.0000 0.66944229 -0.09101824 1.16046712
4 N 7.0000 0.69620796 0.22786124 -1.10057564
5 H 1.0000 -1.77488319 0.04990878 0.92825595
6 H 1.0000 -1.78249635 0.39364544 -0.73600615
7 H 1.0000 0.23289899 -0.05868908 -1.94653680
8 H 1.0000 1.68520585 0.04040277 -1.07609238
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7275210722
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4799982273 1.9735094569 -0.5935548895
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3314.9
Time prior to 1st pass: 3314.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592579664 -3.49D+02 2.09D-05 1.20D-05 3325.9
d= 0,ls=0.0,diis 2 -225.3592594539 -1.49D-06 4.71D-06 7.89D-07 3337.0
d= 0,ls=0.0,diis 3 -225.3592594646 -1.07D-08 2.98D-06 7.18D-07 3348.1
Total DFT energy = -225.359259464554
One electron energy = -551.335845721298
Coulomb energy = 231.633687892400
Exchange-Corr. energy = -29.384622707864
Nuclear repulsion energy = 123.727521072208
Numeric. integr. density = 32.000000258822
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030677D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055229D+00
MO Center= 3.2D-01, -2.7D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405745 3 O s 35 0.272286 2 C s
68 0.253524 3 O s
Vector 6 Occ=2.000000D+00 E=-9.303841D-01
MO Center= -1.1D-01, 5.0D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298357 1 N s 93 0.297423 4 N s
64 -0.278938 3 O s 68 -0.196062 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910128D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357838 1 N s 93 -0.358809 4 N s
10 0.181757 1 N s 97 -0.182235 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221929D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320445 2 C s 7 0.192797 1 N px
Vector 9 Occ=2.000000D+00 E=-5.598475D-01
MO Center= -3.2D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209874 4 N pz 36 0.174336 2 C px
7 -0.160174 1 N px 128 0.155520 6 H s
138 -0.151536 7 H s
Vector 10 Occ=2.000000D+00 E=-5.470384D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207142 1 N pz 94 0.169726 4 N px
Vector 11 Occ=2.000000D+00 E=-4.790160D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236639 4 N px 9 -0.183849 1 N pz
118 -0.174868 5 H s 148 0.175589 8 H s
90 0.164518 4 N px 7 0.152826 1 N px
Vector 12 Occ=2.000000D+00 E=-4.350240D-01
MO Center= 6.9D-02, 2.0D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246836 2 C py 66 0.193479 3 O py
33 0.166198 2 C py 70 0.159524 3 O py
95 0.159943 4 N py 8 0.153838 1 N py
Vector 13 Occ=2.000000D+00 E=-4.254550D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310462 3 O s 67 0.284409 3 O pz
64 0.228125 3 O s 63 0.203690 3 O pz
38 -0.190558 2 C pz 71 0.183645 3 O pz
65 0.166270 3 O px
Vector 14 Occ=2.000000D+00 E=-2.912399D-01
MO Center= -2.4D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.301414 4 N py 8 0.274753 1 N py
99 -0.275730 4 N py 12 0.249665 1 N py
91 -0.204266 4 N py 4 0.186115 1 N py
Vector 15 Occ=2.000000D+00 E=-2.887068D-01
MO Center= 2.1D-01, -4.0D-02, 5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299694 3 O py 70 0.261559 3 O py
62 0.204904 3 O py 8 -0.177503 1 N py
65 0.167235 3 O px 12 -0.159871 1 N py
69 0.151403 3 O px
Vector 16 Occ=2.000000D+00 E=-2.710800D-01
MO Center= 4.1D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310080 3 O px 69 0.277327 3 O px
61 0.214371 3 O px 67 -0.192561 3 O pz
71 -0.172131 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.522366D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.841966 7 H s 130 -0.837387 6 H s
43 0.823976 2 C s 101 0.408388 4 N s
14 0.403753 1 N s 120 -0.329194 5 H s
150 -0.327874 8 H s 10 0.292654 1 N s
97 0.292081 4 N s 139 -0.263927 7 H s
Vector 18 Occ=0.000000D+00 E= 2.321689D-03
MO Center= -5.6D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.139978 5 H s 150 -1.126948 8 H s
140 -1.114696 7 H s 130 1.106700 6 H s
44 1.041159 2 C px 46 -0.600577 2 C pz
15 0.466254 1 N px 104 -0.404400 4 N pz
139 -0.259914 7 H s 129 0.258090 6 H s
Vector 19 Occ=0.000000D+00 E= 2.160672D-02
MO Center= -2.4D-01, 9.2D-02, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.656533 8 H s 120 1.615297 5 H s
130 -1.459034 6 H s 140 -1.453737 7 H s
43 1.115406 2 C s 14 -0.725709 1 N s
101 -0.717596 4 N s 17 -0.525307 1 N pz
39 0.468124 2 C s 104 -0.463517 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.116796D-02
MO Center= -5.0D-02, 3.1D-02, 1.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.281874 5 H s 150 -1.217855 8 H s
130 -0.902277 6 H s 140 0.857166 7 H s
41 0.558640 2 C py 17 -0.487126 1 N pz
129 -0.413847 6 H s 139 0.409515 7 H s
14 0.365877 1 N s 101 -0.365167 4 N s
Vector 21 Occ=0.000000D+00 E= 4.526562D-02
MO Center= -3.9D-01, 1.0D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.592140 6 H s 140 -2.601606 7 H s
150 1.886979 8 H s 120 -1.862014 5 H s
102 -0.755216 4 N px 17 0.703529 1 N pz
14 -0.639845 1 N s 101 0.642032 4 N s
119 -0.382497 5 H s 149 0.377863 8 H s
Vector 22 Occ=0.000000D+00 E= 6.559909D-02
MO Center= 7.6D-02, -4.3D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.935778 2 C s 14 -2.381440 1 N s
72 -2.364892 3 O s 101 -2.358279 4 N s
120 -1.166910 5 H s 150 -1.134096 8 H s
39 0.880661 2 C s 97 0.538235 4 N s
10 0.533825 1 N s 140 -0.534228 7 H s
Vector 23 Occ=0.000000D+00 E= 6.913541D-02
MO Center= 2.4D-02, 8.9D-02, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.976818 2 C py 104 -0.643395 4 N pz
101 -0.633461 4 N s 150 -0.582876 8 H s
15 0.577807 1 N px 120 0.525144 5 H s
74 -0.521370 3 O py 44 0.517041 2 C px
14 0.484991 1 N s 16 -0.472747 1 N py
Vector 24 Occ=0.000000D+00 E= 8.844097D-02
MO Center= 3.5D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.173694 2 C s 46 -4.690984 2 C pz
101 -3.760567 4 N s 14 -3.729807 1 N s
44 -2.695726 2 C px 72 1.961869 3 O s
130 -1.860311 6 H s 140 -1.865530 7 H s
102 1.270859 4 N px 15 -1.093990 1 N px
Vector 25 Occ=0.000000D+00 E= 1.138598D-01
MO Center= 9.5D-02, -1.7D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.076056 2 C px 14 5.880574 1 N s
101 -5.628084 4 N s 46 -3.970572 2 C pz
150 -3.667233 8 H s 120 3.567759 5 H s
104 -0.959023 4 N pz 15 0.928652 1 N px
73 -0.756737 3 O px 129 -0.708660 6 H s
Vector 26 Occ=0.000000D+00 E= 1.145332D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.339353 2 C s 149 -1.776327 8 H s
119 -1.730622 5 H s 43 1.546117 2 C s
72 -1.349795 3 O s 10 1.207980 1 N s
97 1.200644 4 N s 102 1.109188 4 N px
139 -1.046244 7 H s 130 1.033605 6 H s
Vector 27 Occ=0.000000D+00 E= 1.243286D-01
MO Center= -2.9D-01, 1.2D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.081209 4 N s 14 2.782724 1 N s
43 -1.995525 2 C s 39 -1.487548 2 C s
103 -1.456567 4 N py 16 1.442831 1 N py
46 1.210393 2 C pz 139 -0.820780 7 H s
120 -0.769361 5 H s 129 -0.754937 6 H s
Vector 28 Occ=0.000000D+00 E= 1.340358D-01
MO Center= -2.9D-01, 1.1D-01, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.751904 1 N pz 44 2.552683 2 C px
104 -2.137876 4 N pz 102 -1.888962 4 N px
46 -1.505641 2 C pz 140 -1.509462 7 H s
139 -1.463548 7 H s 129 1.428659 6 H s
130 1.384411 6 H s 119 -1.260005 5 H s
Vector 29 Occ=0.000000D+00 E= 1.350650D-01
MO Center= -6.0D-01, 1.2D-01, -8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.827133 2 C s 39 2.418453 2 C s
101 2.042646 4 N s 15 -2.030036 1 N px
14 1.957031 1 N s 104 -1.778979 4 N pz
120 -1.750240 5 H s 150 -1.699197 8 H s
46 1.353405 2 C pz 10 -1.164446 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471779D-01
MO Center= -5.9D-01, 1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.783058 4 N px 15 2.216943 1 N px
130 2.163864 6 H s 140 -2.115836 7 H s
17 -1.974224 1 N pz 101 1.753805 4 N s
14 -1.697866 1 N s 44 -1.624513 2 C px
119 1.091535 5 H s 149 -1.077687 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566735D-01
MO Center= -3.3D-01, 9.3D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.221995 5 H s 150 2.217560 8 H s
130 -1.991604 6 H s 140 -1.977039 7 H s
72 1.320149 3 O s 17 -1.164013 1 N pz
104 -1.090062 4 N pz 149 -0.937767 8 H s
10 0.906684 1 N s 97 0.906414 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728425D-01
MO Center= -3.6D-01, 1.0D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.039075 6 H s 140 3.035336 7 H s
150 -2.796071 8 H s 120 2.777987 5 H s
102 1.648504 4 N px 17 -1.535495 1 N pz
14 1.185174 1 N s 101 -1.164881 4 N s
139 -0.884665 7 H s 129 0.860588 6 H s
Vector 33 Occ=0.000000D+00 E= 1.929849D-01
MO Center= -1.2D-01, 4.3D-02, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.681874 4 N s 14 5.600957 1 N s
139 3.710211 7 H s 129 -3.670553 6 H s
17 -2.675876 1 N pz 102 2.668599 4 N px
16 2.622554 1 N py 45 -2.293154 2 C py
103 2.241567 4 N py 130 -1.421169 6 H s
Vector 34 Occ=0.000000D+00 E= 2.041085D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.971848 2 C s 17 -3.543937 1 N pz
129 -3.184199 6 H s 139 -3.194067 7 H s
104 -2.756828 4 N pz 102 -2.558790 4 N px
119 2.379076 5 H s 149 2.354434 8 H s
39 1.693455 2 C s 101 -1.391020 4 N s
Vector 35 Occ=0.000000D+00 E= 2.132536D-01
MO Center= -1.6D-01, 6.2D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.209232 5 H s 149 -4.180732 8 H s
102 3.440422 4 N px 17 -3.150748 1 N pz
14 -2.244232 1 N s 101 2.046654 4 N s
150 -1.424122 8 H s 120 1.410684 5 H s
15 1.291282 1 N px 10 -1.102115 1 N s
Vector 36 Occ=0.000000D+00 E= 2.410939D-01
MO Center= -1.3D-01, 6.5D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.847289 2 C s 101 -13.322529 4 N s
14 -13.193632 1 N s 39 5.749444 2 C s
46 -3.318468 2 C pz 129 2.733409 6 H s
139 2.684566 7 H s 15 -2.162747 1 N px
149 1.943541 8 H s 44 -1.879923 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488697D-01
MO Center= 1.1D-01, 4.4D-03, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.256055 1 N s 101 -10.026491 4 N s
44 5.137873 2 C px 15 4.405697 1 N px
104 -3.889862 4 N pz 46 -2.819733 2 C pz
120 2.215501 5 H s 150 -2.194814 8 H s
10 -2.150905 1 N s 97 2.121846 4 N s
Vector 38 Occ=0.000000D+00 E= 2.619392D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.451093 2 C s 72 -4.875883 3 O s
43 4.205343 2 C s 75 4.019069 3 O pz
46 -3.648477 2 C pz 17 2.674198 1 N pz
73 2.347808 3 O px 101 -2.095095 4 N s
102 2.060756 4 N px 44 -1.955082 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837256D-01
MO Center= 5.8D-01, -7.0D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.627647 2 C py 74 -2.409945 3 O py
17 -1.597174 1 N pz 102 1.465771 4 N px
119 1.090700 5 H s 149 -1.033441 8 H s
103 -0.881634 4 N py 101 -0.803615 4 N s
140 0.781498 7 H s 130 -0.775659 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900548D-01
MO Center= -1.7D-01, 6.3D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.950527 1 N s 101 4.949035 4 N s
39 -4.855758 2 C s 46 1.964268 2 C pz
97 1.592871 4 N s 10 1.576804 1 N s
129 -1.400154 6 H s 149 -1.406750 8 H s
119 -1.318622 5 H s 139 -1.321464 7 H s
Vector 41 Occ=0.000000D+00 E= 3.228431D-01
MO Center= 5.2D-01, -5.2D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.200656 1 N s 101 -10.532667 4 N s
44 8.266366 2 C px 46 -4.441622 2 C pz
73 -2.709367 3 O px 150 -2.577749 8 H s
120 2.491015 5 H s 40 2.324747 2 C px
119 -2.276298 5 H s 149 2.087964 8 H s
Vector 42 Occ=0.000000D+00 E= 3.243173D-01
MO Center= 3.3D-01, -5.2D-02, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.407739 3 O s 101 -6.707384 4 N s
43 5.798960 2 C s 14 -5.705546 1 N s
46 -4.394877 2 C pz 44 -2.041698 2 C px
104 -2.007410 4 N pz 149 1.959874 8 H s
68 -1.900918 3 O s 130 -1.743011 6 H s
Vector 43 Occ=0.000000D+00 E= 3.898310D-01
MO Center= -4.9D-02, 3.7D-02, -8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.197122 4 N s 14 2.145954 1 N s
44 1.966711 2 C px 139 1.416191 7 H s
129 -1.402719 6 H s 46 -1.172610 2 C pz
40 -1.128164 2 C px 100 0.969173 4 N pz
140 -0.898818 7 H s 130 0.886002 6 H s
Vector 44 Occ=0.000000D+00 E= 4.203558D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.215247 3 O s 42 -3.189546 2 C pz
119 -2.575488 5 H s 149 -2.575939 8 H s
46 -2.286042 2 C pz 14 -2.064833 1 N s
101 -2.045516 4 N s 129 2.008061 6 H s
139 1.995665 7 H s 40 -1.842990 2 C px
Vector 45 Occ=0.000000D+00 E= 4.927455D-01
MO Center= -1.1D+00, 1.8D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.256639 2 C s 129 -3.271240 6 H s
15 -2.571863 1 N px 44 -2.321604 2 C px
139 2.247805 7 H s 43 2.177442 2 C s
40 -1.800051 2 C px 119 -1.741170 5 H s
14 -1.549679 1 N s 35 -1.415635 2 C s
Vector 46 Occ=0.000000D+00 E= 4.940138D-01
MO Center= 4.0D-01, -5.6D-03, -9.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.760147 2 C s 43 5.349036 2 C s
35 -3.459721 2 C s 101 -2.938347 4 N s
14 -2.583439 1 N s 72 -2.486468 3 O s
104 -2.319580 4 N pz 139 -2.320203 7 H s
56 -1.920598 2 C dyy 58 -1.858436 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.409351D-01
MO Center= -4.0D-01, 9.1D-02, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.291165 2 C s 14 -9.565811 1 N s
101 -9.421822 4 N s 43 8.157153 2 C s
35 -4.637523 2 C s 10 -4.604934 1 N s
97 -4.541691 4 N s 149 3.190296 8 H s
119 3.135881 5 H s 42 -2.832356 2 C pz
center of mass
--------------
x = 0.03503946 y = 0.05249780 z = 0.06833559
moments of inertia (a.u.)
------------------
164.317290011672 -5.133097526862 5.586166576108
-5.133097526862 330.574672200523 19.414838384465
5.586166576108 19.414838384465 173.530119570381
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.768563 -0.144282 -0.144282 -0.479998
1 0 1 0 0.139053 -0.917228 -0.917228 1.973509
1 0 0 1 -1.331747 -0.369096 -0.369096 -0.593555
2 2 0 0 -14.632857 -57.972612 -57.972612 101.312367
2 1 1 0 -1.511229 -1.413810 -1.413810 1.316392
2 1 0 1 -2.584949 2.367523 2.367523 -7.319994
2 0 2 0 -19.545318 -10.866963 -10.866963 2.188607
2 0 1 1 0.724361 5.314752 5.314752 -9.905144
2 0 0 2 -17.255045 -54.495642 -54.495642 91.736239
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489320 -0.097218 0.069951 -0.000355 0.000535 -0.000359
2 C 0.118838 0.035370 0.213370 0.000588 -0.000339 0.001077
3 O 1.265062 -0.172000 2.192965 -0.000362 0.000007 -0.000454
4 N 1.315642 0.430595 -2.079786 -0.000585 -0.000122 -0.000236
5 H -3.354043 0.094314 1.754149 -0.000128 0.000290 0.000673
6 H -3.368430 0.743882 -1.390850 0.000138 -0.000835 -0.000345
7 H 0.440115 -0.110906 -3.678421 0.000208 0.000667 -0.000154
8 H 3.184577 0.076350 -2.033520 0.000495 -0.000203 -0.000202
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.96 |
----------------------------------------
| WALL | 0.04 | 32.99 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -225.35925946 -1.2D-05 0.00108 0.00046 0.00187 0.00439 3390.6
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3387.6
Time prior to 1st pass: 3387.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592631998 -3.49D+02 3.03D-05 3.97D-05 3398.8
d= 0,ls=0.0,diis 2 -225.3592680402 -4.84D-06 9.30D-06 2.18D-06 3410.1
d= 0,ls=0.0,diis 3 -225.3592678691 1.71D-07 6.83D-06 4.38D-06 3421.4
Total DFT energy = -225.359267869124
One electron energy = -551.309192025902
Coulomb energy = 231.622833958310
Exchange-Corr. energy = -29.384309186114
Nuclear repulsion energy = 123.711399384581
Numeric. integr. density = 32.000000048954
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030687D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054935D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405209 3 O s 35 0.272508 2 C s
68 0.253247 3 O s
Vector 6 Occ=2.000000D+00 E=-9.303053D-01
MO Center= -1.1D-01, 5.0D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298272 1 N s 93 0.296935 4 N s
64 -0.279868 3 O s 68 -0.196679 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911139D-01
MO Center= -2.6D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357653 1 N s 93 -0.358965 4 N s
10 0.181595 1 N s 97 -0.182223 4 N s
Vector 8 Occ=2.000000D+00 E=-6.222635D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320078 2 C s 7 0.192815 1 N px
Vector 9 Occ=2.000000D+00 E=-5.595561D-01
MO Center= -3.2D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209909 4 N pz 36 0.174332 2 C px
7 -0.160327 1 N px 128 0.155501 6 H s
138 -0.151382 7 H s
Vector 10 Occ=2.000000D+00 E=-5.469311D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206776 1 N pz 94 0.169178 4 N px
Vector 11 Occ=2.000000D+00 E=-4.792253D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236857 4 N px 9 -0.183990 1 N pz
118 -0.174779 5 H s 148 0.175517 8 H s
90 0.164686 4 N px 7 0.152771 1 N px
Vector 12 Occ=2.000000D+00 E=-4.349815D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246833 2 C py 66 0.192975 3 O py
33 0.166174 2 C py 95 0.160130 4 N py
70 0.159140 3 O py 8 0.154017 1 N py
Vector 13 Occ=2.000000D+00 E=-4.252239D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310247 3 O s 67 0.284224 3 O pz
64 0.227891 3 O s 63 0.203522 3 O pz
38 -0.190626 2 C pz 71 0.183597 3 O pz
65 0.166289 3 O px
Vector 14 Occ=2.000000D+00 E=-2.914104D-01
MO Center= -2.4D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.300878 4 N py 8 0.275050 1 N py
99 -0.275133 4 N py 12 0.249883 1 N py
91 -0.203916 4 N py 4 0.186319 1 N py
Vector 15 Occ=2.000000D+00 E=-2.886642D-01
MO Center= 2.2D-01, -4.0D-02, 5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300269 3 O py 70 0.262106 3 O py
62 0.205305 3 O py 8 -0.176815 1 N py
65 0.166560 3 O px 12 -0.159259 1 N py
69 0.150792 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708817D-01
MO Center= 4.2D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310434 3 O px 69 0.277708 3 O px
61 0.214623 3 O px 67 -0.192973 3 O pz
71 -0.172539 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.528521D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838049 6 H s 140 -0.842007 7 H s
43 0.824568 2 C s 101 0.406948 4 N s
14 0.402644 1 N s 120 -0.328160 5 H s
150 -0.326369 8 H s 10 0.292815 1 N s
97 0.292017 4 N s 139 -0.264257 7 H s
Vector 18 Occ=0.000000D+00 E= 2.223514D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.133479 5 H s 140 -1.117623 7 H s
150 -1.120201 8 H s 130 1.109307 6 H s
44 1.038150 2 C px 46 -0.598545 2 C pz
15 0.465619 1 N px 104 -0.404579 4 N pz
139 -0.261920 7 H s 129 0.259650 6 H s
Vector 19 Occ=0.000000D+00 E= 2.161727D-02
MO Center= -2.4D-01, 9.2D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.655248 8 H s 120 1.618246 5 H s
130 -1.458904 6 H s 140 -1.450728 7 H s
43 1.116630 2 C s 14 -0.727877 1 N s
101 -0.721660 4 N s 17 -0.523823 1 N pz
39 0.470651 2 C s 104 -0.461625 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.093615D-02
MO Center= -4.6D-02, 3.1D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.288926 5 H s 150 -1.232236 8 H s
130 -0.897335 6 H s 140 0.852860 7 H s
41 0.556448 2 C py 17 -0.487289 1 N pz
129 -0.413539 6 H s 139 0.409656 7 H s
101 -0.373619 4 N s 14 0.370855 1 N s
Vector 21 Occ=0.000000D+00 E= 4.525661D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.593941 7 H s 130 2.580726 6 H s
150 1.883295 8 H s 120 -1.860849 5 H s
102 -0.751500 4 N px 17 0.699877 1 N pz
14 -0.639881 1 N s 101 0.636106 4 N s
119 -0.381647 5 H s 149 0.376461 8 H s
Vector 22 Occ=0.000000D+00 E= 6.557190D-02
MO Center= 7.1D-02, -2.0D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.948789 2 C s 14 -2.385479 1 N s
72 -2.359711 3 O s 101 -2.371260 4 N s
120 -1.160821 5 H s 150 -1.138180 8 H s
39 0.879897 2 C s 10 0.533616 1 N s
97 0.535813 4 N s 140 -0.535722 7 H s
Vector 23 Occ=0.000000D+00 E= 6.911045D-02
MO Center= 2.5D-02, 6.8D-02, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.977783 2 C py 104 -0.642103 4 N pz
101 -0.610776 4 N s 15 0.582982 1 N px
150 -0.579408 8 H s 120 0.539527 5 H s
74 -0.519840 3 O py 44 0.513254 2 C px
14 0.499463 1 N s 16 -0.471954 1 N py
Vector 24 Occ=0.000000D+00 E= 8.846156D-02
MO Center= 3.5D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.166863 2 C s 46 -4.692150 2 C pz
101 -3.755450 4 N s 14 -3.726683 1 N s
44 -2.696827 2 C px 72 1.965216 3 O s
130 -1.860845 6 H s 140 -1.866437 7 H s
102 1.271723 4 N px 15 -1.094605 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137942D-01
MO Center= 8.4D-02, -9.8D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.057154 2 C px 14 5.875934 1 N s
101 -5.623451 4 N s 46 -3.960591 2 C pz
150 -3.663153 8 H s 120 3.550860 5 H s
104 -0.951807 4 N pz 15 0.920226 1 N px
73 -0.754097 3 O px 129 -0.728777 6 H s
Vector 26 Occ=0.000000D+00 E= 1.144745D-01
MO Center= -6.5D-01, 1.4D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.326299 2 C s 149 -1.778040 8 H s
119 -1.724148 5 H s 43 1.547582 2 C s
72 -1.356950 3 O s 10 1.206666 1 N s
97 1.198823 4 N s 102 1.106299 4 N px
139 -1.057306 7 H s 130 1.044558 6 H s
Vector 27 Occ=0.000000D+00 E= 1.242221D-01
MO Center= -2.9D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.077584 4 N s 14 2.802465 1 N s
43 -2.004804 2 C s 39 -1.504538 2 C s
103 -1.456442 4 N py 16 1.441656 1 N py
46 1.200101 2 C pz 139 -0.812489 7 H s
120 -0.761686 5 H s 129 -0.749693 6 H s
Vector 28 Occ=0.000000D+00 E= 1.339302D-01
MO Center= -3.3D-01, 1.1D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.756769 1 N pz 44 2.579782 2 C px
104 -2.106860 4 N pz 102 -1.896456 4 N px
46 -1.553412 2 C pz 140 -1.493768 7 H s
139 -1.453432 7 H s 129 1.434765 6 H s
130 1.397317 6 H s 119 -1.244462 5 H s
Vector 29 Occ=0.000000D+00 E= 1.350857D-01
MO Center= -5.7D-01, 1.2D-01, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.841609 2 C s 39 2.435080 2 C s
15 -2.020312 1 N px 101 2.021519 4 N s
14 1.961778 1 N s 104 -1.816598 4 N pz
120 -1.742900 5 H s 150 -1.711785 8 H s
46 1.316936 2 C pz 10 -1.149320 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471216D-01
MO Center= -5.8D-01, 1.3D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.788064 4 N px 15 2.205597 1 N px
130 2.165261 6 H s 140 -2.120038 7 H s
17 -1.984314 1 N pz 101 1.772346 4 N s
14 -1.710974 1 N s 44 -1.651363 2 C px
119 1.100414 5 H s 149 -1.086197 8 H s
Vector 31 Occ=0.000000D+00 E= 1.566985D-01
MO Center= -3.3D-01, 9.2D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.224350 5 H s 150 2.208883 8 H s
130 -1.987506 6 H s 140 -1.965317 7 H s
72 1.309995 3 O s 17 -1.151582 1 N pz
104 -1.081279 4 N pz 149 -0.952207 8 H s
119 -0.919291 5 H s 10 0.911957 1 N s
Vector 32 Occ=0.000000D+00 E= 1.727276D-01
MO Center= -3.5D-01, 9.9D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.007921 6 H s 140 3.012203 7 H s
150 -2.813810 8 H s 120 2.788966 5 H s
102 1.646414 4 N px 17 -1.517846 1 N pz
14 1.152671 1 N s 101 -1.132878 4 N s
139 -0.914491 7 H s 129 0.891588 6 H s
Vector 33 Occ=0.000000D+00 E= 1.927878D-01
MO Center= -1.2D-01, 4.3D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.664646 4 N s 14 5.590247 1 N s
139 3.682596 7 H s 129 -3.640489 6 H s
17 -2.666141 1 N pz 102 2.668165 4 N px
16 2.637657 1 N py 45 -2.306010 2 C py
103 2.259041 4 N py 140 1.444350 7 H s
Vector 34 Occ=0.000000D+00 E= 2.038325D-01
MO Center= -1.8D-01, 7.2D-02, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.972319 2 C s 17 -3.534582 1 N pz
129 -3.183536 6 H s 139 -3.186128 7 H s
104 -2.759122 4 N pz 102 -2.578874 4 N px
149 2.376895 8 H s 119 2.354551 5 H s
39 1.660212 2 C s 101 -1.409943 4 N s
Vector 35 Occ=0.000000D+00 E= 2.134270D-01
MO Center= -1.7D-01, 5.5D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.231201 5 H s 149 -4.171675 8 H s
102 3.404756 4 N px 17 -3.162546 1 N pz
14 -2.310923 1 N s 101 2.099626 4 N s
120 1.404165 5 H s 150 -1.408757 8 H s
15 1.270041 1 N px 10 -1.092867 1 N s
Vector 36 Occ=0.000000D+00 E= 2.410862D-01
MO Center= -1.3D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.857459 2 C s 101 -13.307667 4 N s
14 -13.202826 1 N s 39 5.765986 2 C s
46 -3.314868 2 C pz 129 2.728903 6 H s
139 2.686872 7 H s 15 -2.167618 1 N px
149 1.943967 8 H s 44 -1.887684 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488297D-01
MO Center= 1.1D-01, 6.0D-03, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.245813 1 N s 101 -10.058975 4 N s
44 5.144793 2 C px 15 4.406094 1 N px
104 -3.886724 4 N pz 46 -2.827173 2 C pz
120 2.221768 5 H s 150 -2.201025 8 H s
10 -2.147645 1 N s 97 2.121006 4 N s
Vector 38 Occ=0.000000D+00 E= 2.618042D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.447812 2 C s 72 -4.871939 3 O s
43 4.143749 2 C s 75 4.015813 3 O pz
46 -3.628717 2 C pz 17 2.651797 1 N pz
73 2.346061 3 O px 101 -2.064824 4 N s
102 2.042423 4 N px 44 -1.932718 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837681D-01
MO Center= 5.8D-01, -7.5D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626332 2 C py 74 -2.408529 3 O py
17 -1.601726 1 N pz 102 1.462429 4 N px
119 1.088049 5 H s 149 -1.037002 8 H s
103 -0.879997 4 N py 101 -0.783891 4 N s
140 0.785325 7 H s 130 -0.773595 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900557D-01
MO Center= -1.7D-01, 6.4D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.938469 1 N s 101 4.944096 4 N s
39 -4.847861 2 C s 46 1.940903 2 C pz
97 1.598369 4 N s 10 1.580660 1 N s
129 -1.398167 6 H s 149 -1.404365 8 H s
139 -1.326940 7 H s 119 -1.315884 5 H s
Vector 41 Occ=0.000000D+00 E= 3.228876D-01
MO Center= 5.7D-01, -4.4D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.420684 1 N s 101 -10.264178 4 N s
44 8.344309 2 C px 46 -4.265064 2 C pz
73 -2.678241 3 O px 150 -2.596654 8 H s
120 2.449188 5 H s 119 -2.350262 5 H s
40 2.330482 2 C px 149 2.020949 8 H s
Vector 42 Occ=0.000000D+00 E= 3.242378D-01
MO Center= 2.8D-01, -5.9D-02, 7.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.363973 3 O s 101 -7.149047 4 N s
43 5.816423 2 C s 14 -5.303129 1 N s
46 -4.586645 2 C pz 149 2.039346 8 H s
104 -2.020965 4 N pz 68 -1.902262 3 O s
130 -1.771922 6 H s 44 -1.732600 2 C px
Vector 43 Occ=0.000000D+00 E= 3.898617D-01
MO Center= -5.0D-02, 3.8D-02, -8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.178580 4 N s 14 2.134211 1 N s
44 1.966842 2 C px 139 1.398930 7 H s
129 -1.391323 6 H s 46 -1.165763 2 C pz
40 -1.123890 2 C px 100 0.966931 4 N pz
140 -0.899720 7 H s 130 0.890490 6 H s
Vector 44 Occ=0.000000D+00 E= 4.202226D-01
MO Center= 6.8D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.218014 3 O s 42 -3.178918 2 C pz
119 -2.570712 5 H s 149 -2.576708 8 H s
46 -2.284657 2 C pz 14 -2.053442 1 N s
101 -2.033515 4 N s 129 2.001228 6 H s
139 1.990026 7 H s 40 -1.838627 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924235D-01
MO Center= -1.0D+00, 1.8D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.882951 2 C s 129 -3.280068 6 H s
15 -2.543499 1 N px 44 -2.349550 2 C px
139 2.315279 7 H s 43 2.029025 2 C s
40 -1.822128 2 C px 119 -1.718541 5 H s
14 -1.501846 1 N s 104 1.380992 4 N pz
Vector 46 Occ=0.000000D+00 E= 4.937976D-01
MO Center= 3.6D-01, -3.9D-04, -8.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.881725 2 C s 43 5.427621 2 C s
35 -3.496817 2 C s 101 -2.985919 4 N s
14 -2.645506 1 N s 72 -2.466282 3 O s
104 -2.294538 4 N pz 139 -2.275069 7 H s
56 -1.940569 2 C dyy 58 -1.880317 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.407508D-01
MO Center= -4.0D-01, 9.4D-02, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.273400 2 C s 14 -9.540649 1 N s
101 -9.416682 4 N s 43 8.134640 2 C s
35 -4.632171 2 C s 10 -4.595391 1 N s
97 -4.540019 4 N s 149 3.190670 8 H s
119 3.134115 5 H s 42 -2.819618 2 C pz
center of mass
--------------
x = 0.03525054 y = 0.05265139 z = 0.06834880
moments of inertia (a.u.)
------------------
164.350562923120 -5.164828189334 5.571281596224
-5.164828189334 330.592622298770 19.470112245057
5.571281596224 19.470112245057 173.575929698961
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.769168 -0.147545 -0.147545 -0.474079
1 0 1 0 0.138795 -0.919423 -0.919423 1.977642
1 0 0 1 -1.330914 -0.368894 -0.368894 -0.593125
2 2 0 0 -14.633462 -57.975492 -57.975492 101.317522
2 1 1 0 -1.511432 -1.421398 -1.421398 1.331364
2 1 0 1 -2.588214 2.359952 2.359952 -7.308119
2 0 2 0 -19.543031 -10.876110 -10.876110 2.209189
2 0 1 1 0.728656 5.329487 5.329487 -9.930319
2 0 0 2 -17.264637 -54.499345 -54.499345 91.734052
Line search:
step= 1.00 grad=-1.4D-05 hess= 5.6D-06 energy= -225.359268 mode=downhill
new step= 1.24 predicted energy= -225.359268
--------
Step 27
--------
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 -1.31715596 -0.05187760 0.03711661
2 C 6.0000 0.06267253 0.01935320 0.11253520
3 O 8.0000 0.66980590 -0.09144179 1.16063730
4 N 7.0000 0.69647612 0.22871135 -1.10051471
5 H 1.0000 -1.77461364 0.04786628 0.92762938
6 H 1.0000 -1.78261842 0.39736658 -0.73579449
7 H 1.0000 0.23261130 -0.06279550 -1.94649848
8 H 1.0000 1.68479242 0.04220023 -1.07567205
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7074389165
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4726295846 1.9786540421 -0.5930201364
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3421.9
Time prior to 1st pass: 3422.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592683897 -3.49D+02 8.95D-06 2.73D-06 3433.0
d= 0,ls=0.0,diis 2 -225.3592686432 -2.53D-07 6.71D-06 9.50D-07 3444.0
Total DFT energy = -225.359268643183
One electron energy = -551.300540214445
Coulomb energy = 231.617642203611
Exchange-Corr. energy = -29.383809548818
Nuclear repulsion energy = 123.707438916470
Numeric. integr. density = 31.999999996020
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030689D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054834D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405003 3 O s 35 0.272593 2 C s
68 0.253134 3 O s
Vector 6 Occ=2.000000D+00 E=-9.302779D-01
MO Center= -1.1D-01, 5.0D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298242 1 N s 93 0.296778 4 N s
64 -0.280170 3 O s 68 -0.196878 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911483D-01
MO Center= -2.6D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357601 1 N s 93 -0.359019 4 N s
10 0.181551 1 N s 97 -0.182228 4 N s
Vector 8 Occ=2.000000D+00 E=-6.222880D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319959 2 C s 7 0.192819 1 N px
Vector 9 Occ=2.000000D+00 E=-5.594786D-01
MO Center= -3.2D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209920 4 N pz 36 0.174333 2 C px
7 -0.160381 1 N px 128 0.155496 6 H s
138 -0.151329 7 H s
Vector 10 Occ=2.000000D+00 E=-5.469024D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206681 1 N pz 94 0.169021 4 N px
Vector 11 Occ=2.000000D+00 E=-4.792904D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236918 4 N px 9 -0.184031 1 N pz
118 -0.174758 5 H s 148 0.175504 8 H s
90 0.164733 4 N px 7 0.152749 1 N px
Vector 12 Occ=2.000000D+00 E=-4.349664D-01
MO Center= 6.7D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246832 2 C py 66 0.192803 3 O py
33 0.166165 2 C py 95 0.160200 4 N py
70 0.159009 3 O py 8 0.154092 1 N py
Vector 13 Occ=2.000000D+00 E=-4.251340D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310214 3 O s 67 0.284178 3 O pz
64 0.227839 3 O s 63 0.203478 3 O pz
38 -0.190640 2 C pz 71 0.183592 3 O pz
65 0.166287 3 O px
Vector 14 Occ=2.000000D+00 E=-2.914651D-01
MO Center= -2.4D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.300614 4 N py 8 0.275303 1 N py
99 -0.274856 4 N py 12 0.250093 1 N py
91 -0.203740 4 N py 4 0.186492 1 N py
Vector 15 Occ=2.000000D+00 E=-2.886301D-01
MO Center= 2.2D-01, -3.9D-02, 5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300480 3 O py 70 0.262311 3 O py
62 0.205449 3 O py 8 -0.176402 1 N py
65 0.166278 3 O px 12 -0.158889 1 N py
69 0.150550 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708027D-01
MO Center= 4.2D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310587 3 O px 69 0.277875 3 O px
61 0.214728 3 O px 67 -0.193101 3 O pz
71 -0.172672 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.529540D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838122 6 H s 140 -0.841926 7 H s
43 0.824656 2 C s 101 0.406634 4 N s
14 0.402398 1 N s 120 -0.328033 5 H s
150 -0.326133 8 H s 10 0.292834 1 N s
97 0.291987 4 N s 139 -0.264273 7 H s
Vector 18 Occ=0.000000D+00 E= 2.201992D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.132145 5 H s 140 -1.118104 7 H s
150 -1.118808 8 H s 130 1.109700 6 H s
44 1.037492 2 C px 46 -0.598103 2 C pz
15 0.465484 1 N px 104 -0.404600 4 N pz
139 -0.262316 7 H s 129 0.259942 6 H s
Vector 19 Occ=0.000000D+00 E= 2.161926D-02
MO Center= -2.4D-01, 9.2D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.654872 8 H s 120 1.618921 5 H s
130 -1.458952 6 H s 140 -1.450061 7 H s
43 1.116955 2 C s 14 -0.728392 1 N s
101 -0.722628 4 N s 17 -0.523484 1 N pz
39 0.471246 2 C s 104 -0.461159 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.088387D-02
MO Center= -4.5D-02, 3.1D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.290637 5 H s 150 -1.235764 8 H s
130 -0.896441 6 H s 140 0.852181 7 H s
41 0.555896 2 C py 17 -0.487287 1 N pz
129 -0.413438 6 H s 139 0.409673 7 H s
101 -0.375635 4 N s 14 0.372095 1 N s
Vector 21 Occ=0.000000D+00 E= 4.525610D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.592073 7 H s 130 2.577925 6 H s
150 1.882053 8 H s 120 -1.860224 5 H s
102 -0.750553 4 N px 17 0.698981 1 N pz
14 -0.639635 1 N s 101 0.634359 4 N s
119 -0.381494 5 H s 149 0.376172 8 H s
Vector 22 Occ=0.000000D+00 E= 6.556516D-02
MO Center= 6.9D-02, -1.4D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.951633 2 C s 14 -2.386250 1 N s
101 -2.374108 4 N s 72 -2.358533 3 O s
120 -1.159313 5 H s 150 -1.139228 8 H s
39 0.879713 2 C s 10 0.533610 1 N s
97 0.535268 4 N s 140 -0.535934 7 H s
Vector 23 Occ=0.000000D+00 E= 6.910541D-02
MO Center= 2.5D-02, 6.3D-02, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.978003 2 C py 104 -0.641722 4 N pz
101 -0.605173 4 N s 15 0.584190 1 N px
150 -0.578595 8 H s 120 0.543105 5 H s
74 -0.519499 3 O py 44 0.512267 2 C px
14 0.502945 1 N s 16 -0.471753 1 N py
Vector 24 Occ=0.000000D+00 E= 8.846688D-02
MO Center= 3.5D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.165354 2 C s 46 -4.692370 2 C pz
101 -3.754084 4 N s 14 -3.726088 1 N s
44 -2.697189 2 C px 72 1.965996 3 O s
130 -1.860940 6 H s 140 -1.866630 7 H s
102 1.271950 4 N px 15 -1.094777 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137784D-01
MO Center= 8.2D-02, -8.1D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.052534 2 C px 14 5.874601 1 N s
101 -5.622712 4 N s 46 -3.958289 2 C pz
150 -3.662108 8 H s 120 3.547256 5 H s
104 -0.949882 4 N pz 15 0.918410 1 N px
73 -0.753562 3 O px 129 -0.733239 6 H s
Vector 26 Occ=0.000000D+00 E= 1.144644D-01
MO Center= -6.5D-01, 1.4D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.323388 2 C s 149 -1.778341 8 H s
119 -1.722807 5 H s 43 1.547900 2 C s
72 -1.358452 3 O s 10 1.206369 1 N s
97 1.198394 4 N s 102 1.105602 4 N px
139 -1.059712 7 H s 130 1.046904 6 H s
Vector 27 Occ=0.000000D+00 E= 1.241952D-01
MO Center= -2.9D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.076105 4 N s 14 2.806984 1 N s
43 -2.006660 2 C s 39 -1.508457 2 C s
103 -1.456413 4 N py 16 1.441380 1 N py
46 1.197314 2 C pz 139 -0.810550 7 H s
120 -0.759676 5 H s 129 -0.748639 6 H s
Vector 28 Occ=0.000000D+00 E= 1.339057D-01
MO Center= -3.4D-01, 1.1D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.757159 1 N pz 44 2.587080 2 C px
104 -2.100774 4 N pz 102 -1.897336 4 N px
46 -1.563933 2 C pz 140 -1.490279 7 H s
139 -1.451203 7 H s 129 1.435627 6 H s
130 1.399694 6 H s 119 -1.240899 5 H s
Vector 29 Occ=0.000000D+00 E= 1.350935D-01
MO Center= -5.6D-01, 1.2D-01, -8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.844401 2 C s 39 2.438650 2 C s
15 -2.018238 1 N px 101 2.017048 4 N s
14 1.962901 1 N s 104 -1.823813 4 N pz
120 -1.741694 5 H s 150 -1.714806 8 H s
46 1.309521 2 C pz 10 -1.146368 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471086D-01
MO Center= -5.8D-01, 1.3D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.789520 4 N px 15 2.202929 1 N px
130 2.164970 6 H s 140 -2.120494 7 H s
17 -1.987004 1 N pz 101 1.776410 4 N s
14 -1.713846 1 N s 44 -1.657656 2 C px
119 1.102431 5 H s 149 -1.088139 8 H s
Vector 31 Occ=0.000000D+00 E= 1.567008D-01
MO Center= -3.3D-01, 9.2D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.224702 5 H s 150 2.206492 8 H s
130 -1.986897 6 H s 140 -1.962695 7 H s
72 1.307654 3 O s 17 -1.148757 1 N pz
104 -1.079566 4 N pz 149 -0.955552 8 H s
119 -0.922532 5 H s 10 0.912920 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726999D-01
MO Center= -3.5D-01, 9.9D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.000867 6 H s 140 3.007159 7 H s
150 -2.817590 8 H s 120 2.791053 5 H s
102 1.645408 4 N px 17 -1.513385 1 N pz
14 1.145001 1 N s 101 -1.125319 4 N s
139 -0.921350 7 H s 129 0.898742 6 H s
Vector 33 Occ=0.000000D+00 E= 1.927420D-01
MO Center= -1.1D-01, 4.4D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.659858 4 N s 14 5.587693 1 N s
139 3.676008 7 H s 129 -3.633191 6 H s
17 -2.663767 1 N pz 102 2.668299 4 N px
16 2.641268 1 N py 45 -2.309153 2 C py
103 2.263231 4 N py 140 1.447970 7 H s
Vector 34 Occ=0.000000D+00 E= 2.037669D-01
MO Center= -1.8D-01, 7.4D-02, -3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.973146 2 C s 17 -3.532649 1 N pz
129 -3.183309 6 H s 139 -3.183843 7 H s
104 -2.759464 4 N pz 102 -2.583191 4 N px
149 2.382092 8 H s 119 2.349171 5 H s
39 1.652576 2 C s 101 -1.415540 4 N s
Vector 35 Occ=0.000000D+00 E= 2.134675D-01
MO Center= -1.7D-01, 5.3D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.236340 5 H s 149 -4.169578 8 H s
102 3.396213 4 N px 17 -3.164977 1 N pz
14 -2.328672 1 N s 101 2.113025 4 N s
120 1.402570 5 H s 150 -1.405139 8 H s
15 1.264685 1 N px 97 1.097733 4 N s
Vector 36 Occ=0.000000D+00 E= 2.410872D-01
MO Center= -1.3D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.859549 2 C s 101 -13.303872 4 N s
14 -13.204459 1 N s 39 5.769454 2 C s
46 -3.313788 2 C pz 129 2.727757 6 H s
139 2.687436 7 H s 15 -2.168796 1 N px
149 1.944079 8 H s 44 -1.889539 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488193D-01
MO Center= 1.1D-01, 6.4D-03, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.243382 1 N s 101 -10.066634 4 N s
44 5.146621 2 C px 15 4.406290 1 N px
104 -3.885923 4 N pz 46 -2.828980 2 C pz
120 2.223504 5 H s 150 -2.202715 8 H s
10 -2.146967 1 N s 97 2.120897 4 N s
Vector 38 Occ=0.000000D+00 E= 2.617718D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.446965 2 C s 72 -4.870977 3 O s
43 4.129194 2 C s 75 4.014972 3 O pz
46 -3.623970 2 C pz 17 2.646359 1 N pz
73 2.345643 3 O px 101 -2.057727 4 N s
102 2.038025 4 N px 44 -1.927319 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837816D-01
MO Center= 5.8D-01, -7.6D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.625988 2 C py 74 -2.408190 3 O py
17 -1.602837 1 N pz 102 1.461547 4 N px
119 1.087417 5 H s 149 -1.037721 8 H s
103 -0.879549 4 N py 140 0.786263 7 H s
101 -0.779281 4 N s 130 -0.773163 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900513D-01
MO Center= -1.7D-01, 6.4D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.935104 1 N s 101 4.942287 4 N s
39 -4.846023 2 C s 46 1.934939 2 C pz
97 1.599790 4 N s 10 1.581669 1 N s
129 -1.398227 6 H s 149 -1.403304 8 H s
139 -1.328733 7 H s 119 -1.314667 5 H s
Vector 41 Occ=0.000000D+00 E= 3.228970D-01
MO Center= 5.8D-01, -4.2D-02, 7.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.477616 1 N s 101 -10.187820 4 N s
44 8.363235 2 C px 46 -4.215628 2 C pz
73 -2.669087 3 O px 150 -2.601273 8 H s
120 2.437199 5 H s 119 -2.369586 5 H s
40 2.331513 2 C px 149 2.001888 8 H s
Vector 42 Occ=0.000000D+00 E= 3.242212D-01
MO Center= 2.7D-01, -6.1D-02, 7.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.350847 3 O s 101 -7.267052 4 N s
43 5.818811 2 C s 14 -5.191768 1 N s
46 -4.637200 2 C pz 149 2.060823 8 H s
104 -2.024666 4 N pz 68 -1.902083 3 O s
130 -1.779283 6 H s 44 -1.647674 2 C px
Vector 43 Occ=0.000000D+00 E= 3.898737D-01
MO Center= -5.0D-02, 3.8D-02, -8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.174288 4 N s 14 2.131573 1 N s
44 1.967188 2 C px 129 -1.388448 6 H s
139 1.394602 7 H s 46 -1.164273 2 C pz
40 -1.122721 2 C px 100 0.966337 4 N pz
140 -0.899868 7 H s 130 0.891508 6 H s
Vector 44 Occ=0.000000D+00 E= 4.201959D-01
MO Center= 6.9D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.218395 3 O s 42 -3.176159 2 C pz
119 -2.569829 5 H s 149 -2.577167 8 H s
46 -2.284177 2 C pz 14 -2.050049 1 N s
101 -2.030022 4 N s 129 1.999315 6 H s
139 1.988412 7 H s 40 -1.837476 2 C px
Vector 45 Occ=0.000000D+00 E= 4.923489D-01
MO Center= -1.0D+00, 1.8D-01, -2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.802534 2 C s 129 -3.281571 6 H s
15 -2.536955 1 N px 44 -2.355595 2 C px
139 2.329527 7 H s 43 1.997094 2 C s
40 -1.826774 2 C px 119 -1.713085 5 H s
14 -1.492170 1 N s 104 1.393214 4 N pz
Vector 46 Occ=0.000000D+00 E= 4.937474D-01
MO Center= 3.5D-01, 7.6D-04, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.906855 2 C s 43 5.444697 2 C s
35 -3.504625 2 C s 101 -2.997020 4 N s
14 -2.659620 1 N s 72 -2.460591 3 O s
104 -2.289323 4 N pz 139 -2.265506 7 H s
56 -1.944736 2 C dyy 58 -1.884935 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.407070D-01
MO Center= -4.0D-01, 9.5D-02, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.268347 2 C s 14 -9.534605 1 N s
101 -9.415279 4 N s 43 8.128850 2 C s
35 -4.630645 2 C s 10 -4.593394 1 N s
97 -4.539692 4 N s 149 3.190731 8 H s
119 3.133784 5 H s 42 -2.816705 2 C pz
center of mass
--------------
x = 0.03530222 y = 0.05268899 z = 0.06835203
moments of inertia (a.u.)
------------------
164.358752517403 -5.172594975324 5.567635785183
-5.172594975324 330.597021497667 19.483646482491
5.567635785183 19.483646482491 173.587189033463
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.769241 -0.148306 -0.148306 -0.472630
1 0 1 0 0.138726 -0.919964 -0.919964 1.978654
1 0 0 1 -1.330588 -0.368784 -0.368784 -0.593020
2 2 0 0 -14.633715 -57.976250 -57.976250 101.318786
2 1 1 0 -1.511802 -1.423415 -1.423415 1.335029
2 1 0 1 -2.588293 2.358459 2.358459 -7.305211
2 0 2 0 -19.542628 -10.878445 -10.878445 2.214263
2 0 1 1 0.729809 5.333146 5.333146 -9.936483
2 0 0 2 -17.266239 -54.499879 -54.499879 91.733518
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489064 -0.098034 0.070140 0.000222 -0.000217 0.001800
2 C 0.118434 0.036572 0.212661 -0.000401 0.000052 -0.000345
3 O 1.265750 -0.172800 2.193286 0.000251 -0.000208 0.000522
4 N 1.316149 0.432202 -2.079671 0.001077 0.000103 0.001168
5 H -3.353534 0.090454 1.752965 0.000168 0.000204 -0.000066
6 H -3.368660 0.750914 -1.390450 -0.000537 -0.000087 -0.001550
7 H 0.439572 -0.118666 -3.678349 -0.000527 0.000183 -0.001266
8 H 3.183796 0.079747 -2.032725 -0.000253 -0.000030 -0.000263
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.01 |
----------------------------------------
| WALL | 0.04 | 33.02 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -225.35926864 -9.2D-06 0.00180 0.00069 0.00247 0.00776 3486.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3483.5
Time prior to 1st pass: 3483.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592742232 -3.49D+02 2.30D-05 1.44D-05 3494.7
d= 0,ls=0.0,diis 2 -225.3592749476 -7.24D-07 1.56D-05 1.09D-05 3505.7
d= 0,ls=0.0,diis 3 -225.3592753570 -4.09D-07 7.64D-06 5.81D-06 3516.8
Total DFT energy = -225.359275357050
One electron energy = -551.321795101043
Coulomb energy = 231.626959802067
Exchange-Corr. energy = -29.384192377147
Nuclear repulsion energy = 123.719752319073
Numeric. integr. density = 31.999999917429
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030680D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453177 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055107D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405539 3 O s 35 0.272398 2 C s
68 0.253430 3 O s
Vector 6 Occ=2.000000D+00 E=-9.303620D-01
MO Center= -1.1D-01, 5.0D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298245 1 N s 93 0.297249 4 N s
64 -0.279370 3 O s 68 -0.196357 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910558D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357788 1 N s 93 -0.358769 4 N s
10 0.181699 1 N s 97 -0.182137 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221834D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320206 2 C s 7 0.192848 1 N px
Vector 9 Occ=2.000000D+00 E=-5.595975D-01
MO Center= -3.1D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210039 4 N pz 36 0.174235 2 C px
7 -0.160063 1 N px 128 0.155258 6 H s
138 -0.151700 7 H s
Vector 10 Occ=2.000000D+00 E=-5.469137D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207009 1 N pz 94 0.169271 4 N px
Vector 11 Occ=2.000000D+00 E=-4.790410D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236849 4 N px 9 -0.183777 1 N pz
118 -0.174733 5 H s 148 0.175497 8 H s
90 0.164666 4 N px 7 0.152991 1 N px
Vector 12 Occ=2.000000D+00 E=-4.350291D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246881 2 C py 66 0.193324 3 O py
33 0.166216 2 C py 70 0.159411 3 O py
95 0.159932 4 N py 8 0.153778 1 N py
Vector 13 Occ=2.000000D+00 E=-4.254015D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310296 3 O s 67 0.284301 3 O pz
64 0.227918 3 O s 63 0.203590 3 O pz
38 -0.190530 2 C pz 71 0.183603 3 O pz
65 0.166250 3 O px
Vector 14 Occ=2.000000D+00 E=-2.913511D-01
MO Center= -2.3D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.301815 4 N py 99 0.275993 4 N py
8 -0.273635 1 N py 12 -0.248623 1 N py
91 0.204571 4 N py 4 -0.185358 1 N py
Vector 15 Occ=2.000000D+00 E=-2.888273D-01
MO Center= 2.1D-01, -4.1D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299738 3 O py 70 0.261611 3 O py
62 0.204939 3 O py 8 -0.178486 1 N py
65 0.167042 3 O px 12 -0.160686 1 N py
69 0.151164 3 O px
Vector 16 Occ=2.000000D+00 E=-2.709585D-01
MO Center= 4.2D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310058 3 O px 69 0.277348 3 O px
61 0.214357 3 O px 67 -0.192727 3 O pz
71 -0.172318 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.520087D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838092 6 H s 140 -0.841441 7 H s
43 0.825266 2 C s 101 0.406805 4 N s
14 0.402909 1 N s 120 -0.329645 5 H s
150 -0.327753 8 H s 10 0.292606 1 N s
97 0.291600 4 N s 139 -0.263289 7 H s
Vector 18 Occ=0.000000D+00 E= 2.262226D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.134254 5 H s 150 -1.122502 8 H s
140 -1.116449 7 H s 130 1.108276 6 H s
44 1.038442 2 C px 46 -0.598655 2 C pz
15 0.466028 1 N px 104 -0.404601 4 N pz
139 -0.261241 7 H s 129 0.259208 6 H s
Vector 19 Occ=0.000000D+00 E= 2.165312D-02
MO Center= -2.5D-01, 9.1D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.653465 8 H s 120 1.619996 5 H s
130 -1.461678 6 H s 140 -1.453641 7 H s
43 1.121350 2 C s 14 -0.728512 1 N s
101 -0.722482 4 N s 17 -0.524297 1 N pz
39 0.470922 2 C s 104 -0.461443 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.091304D-02
MO Center= -4.4D-02, 3.1D-02, 1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.292757 5 H s 150 -1.239636 8 H s
130 -0.902653 6 H s 140 0.862778 7 H s
41 0.555471 2 C py 17 -0.489505 1 N pz
129 -0.414548 6 H s 139 0.411020 7 H s
14 0.376681 1 N s 101 -0.377741 4 N s
Vector 21 Occ=0.000000D+00 E= 4.530109D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.591308 7 H s 130 2.577872 6 H s
150 1.876766 8 H s 120 -1.853831 5 H s
102 -0.749326 4 N px 17 0.697332 1 N pz
14 -0.634343 1 N s 101 0.632256 4 N s
119 -0.380951 5 H s 149 0.376131 8 H s
Vector 22 Occ=0.000000D+00 E= 6.556014D-02
MO Center= 7.3D-02, -2.4D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.943000 2 C s 14 -2.381297 1 N s
72 -2.363364 3 O s 101 -2.365379 4 N s
120 -1.162865 5 H s 150 -1.138803 8 H s
39 0.882627 2 C s 97 0.536007 4 N s
10 0.533306 1 N s 140 -0.533661 7 H s
Vector 23 Occ=0.000000D+00 E= 6.912922D-02
MO Center= 2.5D-02, 7.2D-02, 5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.978519 2 C py 104 -0.640869 4 N pz
101 -0.605440 4 N s 15 0.582095 1 N px
150 -0.582030 8 H s 120 0.538846 5 H s
74 -0.519734 3 O py 44 0.505919 2 C px
14 0.489121 1 N s 16 -0.472515 1 N py
Vector 24 Occ=0.000000D+00 E= 8.846184D-02
MO Center= 3.5D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.176724 2 C s 46 -4.694306 2 C pz
101 -3.760623 4 N s 14 -3.732514 1 N s
44 -2.697658 2 C px 72 1.964093 3 O s
130 -1.863972 6 H s 140 -1.870617 7 H s
102 1.269606 4 N px 15 -1.094850 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137900D-01
MO Center= 8.5D-02, -8.4D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.054459 2 C px 14 5.876039 1 N s
101 -5.628525 4 N s 46 -3.959897 2 C pz
150 -3.665781 8 H s 120 3.553641 5 H s
104 -0.949112 4 N pz 15 0.918116 1 N px
73 -0.754490 3 O px 129 -0.728891 6 H s
Vector 26 Occ=0.000000D+00 E= 1.146056D-01
MO Center= -6.5D-01, 1.4D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.332822 2 C s 149 -1.784890 8 H s
119 -1.729445 5 H s 43 1.547331 2 C s
72 -1.353227 3 O s 10 1.207235 1 N s
97 1.198562 4 N s 102 1.111243 4 N px
139 -1.050381 7 H s 130 1.041025 6 H s
Vector 27 Occ=0.000000D+00 E= 1.241946D-01
MO Center= -2.9D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.082088 4 N s 14 2.810911 1 N s
43 -1.997911 2 C s 39 -1.500881 2 C s
103 -1.457535 4 N py 16 1.441271 1 N py
46 1.197086 2 C pz 139 -0.813932 7 H s
120 -0.760444 5 H s 129 -0.754012 6 H s
Vector 28 Occ=0.000000D+00 E= 1.339399D-01
MO Center= -3.4D-01, 1.1D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.752676 1 N pz 44 2.584796 2 C px
104 -2.097654 4 N pz 102 -1.889934 4 N px
46 -1.568342 2 C pz 140 -1.495036 7 H s
139 -1.451630 7 H s 129 1.436260 6 H s
130 1.412632 6 H s 119 -1.230916 5 H s
Vector 29 Occ=0.000000D+00 E= 1.351426D-01
MO Center= -5.6D-01, 1.2D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.846568 2 C s 39 2.439311 2 C s
15 -2.015984 1 N px 101 2.010605 4 N s
14 1.960455 1 N s 104 -1.832027 4 N pz
120 -1.738195 5 H s 150 -1.714302 8 H s
46 1.300693 2 C pz 10 -1.145800 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471741D-01
MO Center= -5.8D-01, 1.3D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.800614 4 N px 15 2.203929 1 N px
130 2.148744 6 H s 140 -2.107613 7 H s
17 -2.001322 1 N pz 101 1.762085 4 N s
14 -1.700572 1 N s 44 -1.648697 2 C px
119 1.103394 5 H s 149 -1.087902 8 H s
Vector 31 Occ=0.000000D+00 E= 1.567403D-01
MO Center= -3.3D-01, 9.2D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.228406 5 H s 150 2.208712 8 H s
130 -1.993020 6 H s 140 -1.970765 7 H s
72 1.311894 3 O s 17 -1.154797 1 N pz
104 -1.085542 4 N pz 149 -0.945232 8 H s
119 -0.914106 5 H s 10 0.906256 1 N s
Vector 32 Occ=0.000000D+00 E= 1.728104D-01
MO Center= -3.5D-01, 9.9D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.015989 6 H s 140 3.023337 7 H s
150 -2.806050 8 H s 120 2.778729 5 H s
102 1.641489 4 N px 17 -1.514045 1 N pz
14 1.163443 1 N s 101 -1.147314 4 N s
139 -0.905634 7 H s 129 0.883049 6 H s
Vector 33 Occ=0.000000D+00 E= 1.928241D-01
MO Center= -1.2D-01, 4.4D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.667535 4 N s 14 5.595935 1 N s
139 3.688916 7 H s 129 -3.646919 6 H s
17 -2.661975 1 N pz 102 2.667460 4 N px
16 2.642508 1 N py 45 -2.310151 2 C py
103 2.264022 4 N py 140 1.430060 7 H s
Vector 34 Occ=0.000000D+00 E= 2.038515D-01
MO Center= -1.8D-01, 7.5D-02, -3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.007270 2 C s 17 -3.523034 1 N pz
129 -3.188764 6 H s 139 -3.190181 7 H s
104 -2.757431 4 N pz 102 -2.578454 4 N px
149 2.380819 8 H s 119 2.341603 5 H s
39 1.668886 2 C s 101 -1.417783 4 N s
Vector 35 Occ=0.000000D+00 E= 2.135090D-01
MO Center= -1.7D-01, 5.1D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.239530 5 H s 149 -4.167753 8 H s
102 3.397109 4 N px 17 -3.174180 1 N pz
14 -2.357181 1 N s 101 2.130254 4 N s
120 1.403255 5 H s 150 -1.406735 8 H s
15 1.255808 1 N px 97 1.096493 4 N s
Vector 36 Occ=0.000000D+00 E= 2.411351D-01
MO Center= -1.3D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850746 2 C s 101 -13.306727 4 N s
14 -13.197070 1 N s 39 5.763656 2 C s
46 -3.311645 2 C pz 129 2.732581 6 H s
139 2.695856 7 H s 15 -2.165981 1 N px
149 1.942860 8 H s 44 -1.888153 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488550D-01
MO Center= 1.1D-01, 6.7D-03, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.232895 1 N s 101 -10.049555 4 N s
44 5.141071 2 C px 15 4.412550 1 N px
104 -3.883179 4 N pz 46 -2.829047 2 C pz
120 2.227918 5 H s 150 -2.208427 8 H s
10 -2.153252 1 N s 97 2.128689 4 N s
Vector 38 Occ=0.000000D+00 E= 2.617106D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.453068 2 C s 72 -4.879315 3 O s
43 4.122827 2 C s 75 4.016497 3 O pz
46 -3.614465 2 C pz 17 2.648649 1 N pz
73 2.346409 3 O px 101 -2.041693 4 N s
102 2.032443 4 N px 44 -1.935136 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837364D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626604 2 C py 74 -2.408745 3 O py
17 -1.602509 1 N pz 102 1.465584 4 N px
119 1.086979 5 H s 149 -1.036228 8 H s
103 -0.878064 4 N py 101 -0.796110 4 N s
140 0.786861 7 H s 130 -0.776159 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900604D-01
MO Center= -1.7D-01, 6.4D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.940419 1 N s 101 4.947242 4 N s
39 -4.843425 2 C s 46 1.934233 2 C pz
97 1.599377 4 N s 10 1.581954 1 N s
149 -1.407856 8 H s 129 -1.393338 6 H s
119 -1.321313 5 H s 139 -1.325858 7 H s
Vector 41 Occ=0.000000D+00 E= 3.228273D-01
MO Center= 5.5D-01, -4.6D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.326128 1 N s 101 -10.383353 4 N s
44 8.314480 2 C px 46 -4.341700 2 C pz
73 -2.691400 3 O px 150 -2.586166 8 H s
120 2.464806 5 H s 40 2.327295 2 C px
119 -2.324507 5 H s 149 2.058255 8 H s
Vector 42 Occ=0.000000D+00 E= 3.241903D-01
MO Center= 3.1D-01, -5.6D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.371034 3 O s 101 -6.995421 4 N s
43 5.853973 2 C s 14 -5.506714 1 N s
46 -4.530484 2 C pz 104 -2.006556 4 N pz
149 1.999178 8 H s 68 -1.901270 3 O s
44 -1.879056 2 C px 130 -1.762126 6 H s
Vector 43 Occ=0.000000D+00 E= 3.897269D-01
MO Center= -4.9D-02, 3.8D-02, -8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.183068 4 N s 14 2.134272 1 N s
44 1.971453 2 C px 139 1.394047 7 H s
129 -1.385792 6 H s 46 -1.170462 2 C pz
40 -1.121680 2 C px 100 0.965934 4 N pz
140 -0.899690 7 H s 130 0.889601 6 H s
Vector 44 Occ=0.000000D+00 E= 4.203678D-01
MO Center= 6.7D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.214381 3 O s 42 -3.179544 2 C pz
119 -2.573318 5 H s 149 -2.574798 8 H s
46 -2.278685 2 C pz 14 -2.050196 1 N s
101 -2.032338 4 N s 129 2.001947 6 H s
139 1.988212 7 H s 40 -1.838112 2 C px
Vector 45 Occ=0.000000D+00 E= 4.925564D-01
MO Center= -1.0D+00, 1.8D-01, -2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.982368 2 C s 129 -3.276889 6 H s
15 -2.546619 1 N px 44 -2.340800 2 C px
139 2.291351 7 H s 43 2.071459 2 C s
40 -1.820986 2 C px 119 -1.718656 5 H s
14 -1.516289 1 N s 104 1.358517 4 N pz
Vector 46 Occ=0.000000D+00 E= 4.939177D-01
MO Center= 3.7D-01, -2.5D-03, -8.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.897661 2 C s 43 5.436915 2 C s
35 -3.500916 2 C s 101 -3.003935 4 N s
14 -2.657064 1 N s 72 -2.474607 3 O s
104 -2.306787 4 N pz 139 -2.282392 7 H s
56 -1.942180 2 C dyy 58 -1.881952 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.407767D-01
MO Center= -4.0D-01, 9.6D-02, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.210495 2 C s 14 -9.525959 1 N s
101 -9.414539 4 N s 43 8.110395 2 C s
10 -4.606556 1 N s 35 -4.617981 2 C s
97 -4.544777 4 N s 149 3.204197 8 H s
119 3.144453 5 H s 42 -2.835618 2 C pz
center of mass
--------------
x = 0.03504927 y = 0.05294860 z = 0.06783087
moments of inertia (a.u.)
------------------
164.346582988265 -5.164684510186 5.559307195510
-5.164684510186 330.564537801235 19.446438964897
5.559307195510 19.446438964897 173.548988737717
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.768587 -0.144451 -0.144451 -0.479685
1 0 1 0 0.137980 -0.923972 -0.923972 1.985924
1 0 0 1 -1.329393 -0.360938 -0.360938 -0.607517
2 2 0 0 -14.634984 -57.969354 -57.969354 101.303723
2 1 1 0 -1.511067 -1.421319 -1.421319 1.331572
2 1 0 1 -2.589488 2.358625 2.358625 -7.306738
2 0 2 0 -19.539568 -10.875728 -10.875728 2.211888
2 0 1 1 0.727593 5.323133 5.323133 -9.918673
2 0 0 2 -17.269171 -54.496347 -54.496347 91.723523
Line search:
step= 1.00 grad=-9.7D-06 hess= 3.0D-06 energy= -225.359275 mode=downhill
new step= 1.64 predicted energy= -225.359277
--------
Step 28
--------
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 -1.31729596 -0.05141684 0.03627793
2 C 6.0000 0.06283907 0.01930376 0.11258566
3 O 8.0000 0.66948034 -0.09068338 1.16013286
4 N 7.0000 0.69583822 0.22845692 -1.10122305
5 H 1.0000 -1.77504414 0.04625252 0.92754890
6 H 1.0000 -1.78199084 0.39885211 -0.73460454
7 H 1.0000 0.23319351 -0.06381662 -1.94537842
8 H 1.0000 1.68495006 0.04243428 -1.07590058
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7275996380
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4841827642 1.9905586318 -0.6167568107
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3517.4
Time prior to 1st pass: 3517.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592771964 -3.49D+02 1.24D-05 5.17D-06 3528.5
d= 0,ls=0.0,diis 2 -225.3592777844 -5.88D-07 3.45D-06 5.20D-07 3539.6
Total DFT energy = -225.359277784444
One electron energy = -551.340319557259
Coulomb energy = 231.638740391179
Exchange-Corr. energy = -29.385298256399
Nuclear repulsion energy = 123.727599638035
Numeric. integr. density = 31.999999866028
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030680D+01
MO Center= 6.3D-02, 1.9D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055235D+00
MO Center= 3.2D-01, -2.7D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405765 3 O s 35 0.272330 2 C s
68 0.253542 3 O s
Vector 6 Occ=2.000000D+00 E=-9.304026D-01
MO Center= -1.1D-01, 5.0D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298249 1 N s 93 0.297462 4 N s
64 -0.278944 3 O s 68 -0.196079 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910024D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357870 1 N s 93 -0.358644 4 N s
10 0.181772 1 N s 97 -0.182095 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221217D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320348 2 C s 7 0.192881 1 N px
Vector 9 Occ=2.000000D+00 E=-5.596819D-01
MO Center= -3.1D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210089 4 N pz 36 0.174171 2 C px
7 -0.159862 1 N px 128 0.155146 6 H s
138 -0.151913 7 H s
Vector 10 Occ=2.000000D+00 E=-5.469196D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207206 1 N pz 94 0.169426 4 N px
Vector 11 Occ=2.000000D+00 E=-4.788847D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236815 4 N px 9 -0.183597 1 N pz
118 -0.174707 5 H s 148 0.175500 8 H s
90 0.164629 4 N px 7 0.153151 1 N px
Vector 12 Occ=2.000000D+00 E=-4.350540D-01
MO Center= 6.9D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246925 2 C py 66 0.193574 3 O py
33 0.166256 2 C py 70 0.159604 3 O py
95 0.159786 4 N py 8 0.153626 1 N py
Vector 13 Occ=2.000000D+00 E=-4.254961D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310433 3 O s 67 0.284377 3 O pz
64 0.228027 3 O s 63 0.203660 3 O pz
38 -0.190457 2 C pz 71 0.183618 3 O pz
65 0.166215 3 O px
Vector 14 Occ=2.000000D+00 E=-2.912812D-01
MO Center= -2.3D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302251 4 N py 99 0.276412 4 N py
8 -0.272984 1 N py 12 -0.248058 1 N py
91 0.204874 4 N py 4 -0.184917 1 N py
Vector 15 Occ=2.000000D+00 E=-2.888969D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299399 3 O py 70 0.261293 3 O py
62 0.204703 3 O py 8 -0.179234 1 N py
65 0.167307 3 O px 12 -0.161314 1 N py
69 0.151382 3 O px
Vector 16 Occ=2.000000D+00 E=-2.709889D-01
MO Center= 4.1D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309853 3 O px 69 0.277146 3 O px
61 0.214209 3 O px 67 -0.192541 3 O pz
71 -0.172151 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.514783D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838162 6 H s 140 -0.841191 7 H s
43 0.825675 2 C s 101 0.406916 4 N s
14 0.403238 1 N s 120 -0.330564 5 H s
150 -0.328621 8 H s 10 0.292504 1 N s
97 0.291374 4 N s 139 -0.262717 7 H s
Vector 18 Occ=0.000000D+00 E= 2.298529D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.135440 5 H s 150 -1.124623 8 H s
140 -1.115689 7 H s 130 1.107563 6 H s
44 1.039042 2 C px 46 -0.599003 2 C pz
15 0.466316 1 N px 104 -0.404607 4 N pz
139 -0.260607 7 H s 129 0.258752 6 H s
Vector 19 Occ=0.000000D+00 E= 2.167474D-02
MO Center= -2.5D-01, 9.1D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.652567 8 H s 120 1.620859 5 H s
130 -1.463509 6 H s 140 -1.455730 7 H s
43 1.124043 2 C s 14 -0.728593 1 N s
101 -0.722517 4 N s 17 -0.524763 1 N pz
39 0.470835 2 C s 104 -0.461583 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.093728D-02
MO Center= -4.4D-02, 3.2D-02, 1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.294458 5 H s 150 -1.242676 8 H s
130 -0.907199 6 H s 140 0.870293 7 H s
41 0.555060 2 C py 17 -0.491074 1 N pz
129 -0.415406 6 H s 139 0.412065 7 H s
14 0.379936 1 N s 101 -0.379391 4 N s
Vector 21 Occ=0.000000D+00 E= 4.532970D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.590494 7 H s 130 2.577437 6 H s
150 1.873483 8 H s 120 -1.849751 5 H s
102 -0.748528 4 N px 17 0.696111 1 N pz
14 -0.631387 1 N s 101 0.631297 4 N s
119 -0.380619 5 H s 149 0.376118 8 H s
Vector 22 Occ=0.000000D+00 E= 6.555989D-02
MO Center= 7.5D-02, -3.1D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.939591 2 C s 14 -2.379328 1 N s
72 -2.365950 3 O s 101 -2.361362 4 N s
120 -1.164813 5 H s 150 -1.138250 8 H s
39 0.884559 2 C s 97 0.536474 4 N s
10 0.533164 1 N s 140 -0.532877 7 H s
Vector 23 Occ=0.000000D+00 E= 6.914915D-02
MO Center= 2.5D-02, 7.8D-02, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.978753 2 C py 104 -0.640410 4 N pz
101 -0.605599 4 N s 150 -0.584159 8 H s
15 0.580778 1 N px 120 0.536065 5 H s
74 -0.519994 3 O py 44 0.502134 2 C px
14 0.480541 1 N s 16 -0.472983 1 N py
Vector 24 Occ=0.000000D+00 E= 8.846408D-02
MO Center= 3.5D-01, -3.5D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.182053 2 C s 46 -4.695566 2 C pz
101 -3.764285 4 N s 14 -3.735585 1 N s
44 -2.697846 2 C px 72 1.963479 3 O s
130 -1.865764 6 H s 140 -1.872944 7 H s
102 1.268205 4 N px 15 -1.094917 1 N px
Vector 25 Occ=0.000000D+00 E= 1.138017D-01
MO Center= 8.5D-02, -8.0D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.054809 2 C px 14 5.876837 1 N s
101 -5.630357 4 N s 46 -3.960153 2 C pz
150 -3.668535 8 H s 120 3.555906 5 H s
104 -0.948750 4 N pz 15 0.916671 1 N px
73 -0.754767 3 O px 129 -0.727816 6 H s
Vector 26 Occ=0.000000D+00 E= 1.146867D-01
MO Center= -6.5D-01, 1.4D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.338130 2 C s 149 -1.789415 8 H s
119 -1.732737 5 H s 43 1.546709 2 C s
72 -1.350057 3 O s 10 1.207639 1 N s
97 1.198420 4 N s 102 1.114333 4 N px
139 -1.045347 7 H s 130 1.037745 6 H s
Vector 27 Occ=0.000000D+00 E= 1.241919D-01
MO Center= -2.9D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.085803 4 N s 14 2.813628 1 N s
43 -1.992859 2 C s 39 -1.496487 2 C s
103 -1.458170 4 N py 16 1.441200 1 N py
46 1.196776 2 C pz 139 -0.815873 7 H s
120 -0.760710 5 H s 129 -0.757128 6 H s
Vector 28 Occ=0.000000D+00 E= 1.339590D-01
MO Center= -3.5D-01, 1.1D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.750228 1 N pz 44 2.583161 2 C px
104 -2.095042 4 N pz 102 -1.885675 4 N px
46 -1.571692 2 C pz 140 -1.497935 7 H s
139 -1.451833 7 H s 129 1.436965 6 H s
130 1.421128 6 H s 119 -1.224570 5 H s
Vector 29 Occ=0.000000D+00 E= 1.351688D-01
MO Center= -5.5D-01, 1.2D-01, -8.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.848240 2 C s 39 2.439815 2 C s
15 -2.014441 1 N px 101 2.006177 4 N s
14 1.959119 1 N s 104 -1.837900 4 N pz
120 -1.735814 5 H s 150 -1.714090 8 H s
46 1.294799 2 C pz 10 -1.145081 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472129D-01
MO Center= -5.7D-01, 1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.807404 4 N px 15 2.204357 1 N px
130 2.138740 6 H s 140 -2.100066 7 H s
17 -2.010295 1 N pz 101 1.753450 4 N s
14 -1.692270 1 N s 44 -1.643539 2 C px
119 1.104016 5 H s 149 -1.087903 8 H s
Vector 31 Occ=0.000000D+00 E= 1.567655D-01
MO Center= -3.4D-01, 9.2D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.231003 5 H s 150 2.209957 8 H s
130 -1.997154 6 H s 140 -1.975238 7 H s
72 1.314609 3 O s 17 -1.158385 1 N pz
104 -1.088955 4 N pz 149 -0.938794 8 H s
119 -0.909152 5 H s 10 0.902082 1 N s
Vector 32 Occ=0.000000D+00 E= 1.728751D-01
MO Center= -3.5D-01, 9.9D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.024795 6 H s 140 3.033259 7 H s
150 -2.799321 8 H s 120 2.771019 5 H s
102 1.639484 4 N px 17 -1.514380 1 N pz
14 1.175203 1 N s 101 -1.160951 4 N s
139 -0.895833 7 H s 129 0.873312 6 H s
Vector 33 Occ=0.000000D+00 E= 1.928754D-01
MO Center= -1.2D-01, 4.4D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.673835 4 N s 14 5.600877 1 N s
139 3.696871 7 H s 129 -3.655563 6 H s
17 -2.660872 1 N pz 102 2.666595 4 N px
16 2.643315 1 N py 45 -2.310795 2 C py
103 2.264643 4 N py 140 1.418769 7 H s
Vector 34 Occ=0.000000D+00 E= 2.039059D-01
MO Center= -1.8D-01, 7.6D-02, -3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.026824 2 C s 17 -3.516913 1 N pz
129 -3.192396 6 H s 139 -3.194965 7 H s
104 -2.756330 4 N pz 102 -2.576081 4 N px
149 2.379947 8 H s 119 2.336427 5 H s
39 1.678053 2 C s 101 -1.417323 4 N s
Vector 35 Occ=0.000000D+00 E= 2.135346D-01
MO Center= -1.7D-01, 5.0D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.241411 5 H s 149 -4.166826 8 H s
102 3.397642 4 N px 17 -3.180290 1 N pz
14 -2.373512 1 N s 101 2.142030 4 N s
120 1.403712 5 H s 150 -1.407592 8 H s
15 1.250422 1 N px 97 1.095731 4 N s
Vector 36 Occ=0.000000D+00 E= 2.411581D-01
MO Center= -1.3D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.847611 2 C s 101 -13.309677 4 N s
14 -13.195661 1 N s 39 5.762922 2 C s
46 -3.311887 2 C pz 129 2.736042 6 H s
139 2.701443 7 H s 15 -2.164438 1 N px
149 1.942368 8 H s 44 -1.888412 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488802D-01
MO Center= 1.1D-01, 7.0D-03, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.226279 1 N s 101 -10.041168 4 N s
44 5.138161 2 C px 15 4.416304 1 N px
104 -3.881612 4 N pz 46 -2.829901 2 C pz
120 2.230781 5 H s 150 -2.212298 8 H s
10 -2.156887 1 N s 97 2.133507 4 N s
Vector 38 Occ=0.000000D+00 E= 2.616843D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455470 2 C s 72 -4.884902 3 O s
43 4.113648 2 C s 75 4.017615 3 O pz
46 -3.606919 2 C pz 17 2.649661 1 N pz
73 2.346897 3 O px 101 -2.027095 4 N s
102 2.028229 4 N px 44 -1.939280 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837267D-01
MO Center= 5.8D-01, -7.2D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626814 2 C py 74 -2.409117 3 O py
17 -1.602088 1 N pz 102 1.467858 4 N px
119 1.086540 5 H s 149 -1.035049 8 H s
103 -0.877007 4 N py 101 -0.806554 4 N s
140 0.787251 7 H s 130 -0.778069 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900624D-01
MO Center= -1.8D-01, 6.4D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.941567 1 N s 101 4.947740 4 N s
39 -4.841198 2 C s 46 1.933053 2 C pz
97 1.599276 4 N s 10 1.582350 1 N s
149 -1.410149 8 H s 129 -1.390158 6 H s
119 -1.325026 5 H s 139 -1.323920 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227924D-01
MO Center= 5.3D-01, -4.9D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.223556 1 N s 101 -10.502403 4 N s
44 8.279222 2 C px 46 -4.420019 2 C pz
73 -2.704480 3 O px 150 -2.575263 8 H s
120 2.481174 5 H s 40 2.323664 2 C px
119 -2.294911 5 H s 149 2.093077 8 H s
Vector 42 Occ=0.000000D+00 E= 3.241842D-01
MO Center= 3.3D-01, -5.3D-02, 7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.380179 3 O s 101 -6.818790 4 N s
43 5.872510 2 C s 14 -5.704164 1 N s
46 -4.460538 2 C pz 44 -2.025565 2 C px
104 -1.993798 4 N pz 149 1.959238 8 H s
68 -1.900443 3 O s 130 -1.750358 6 H s
Vector 43 Occ=0.000000D+00 E= 3.896424D-01
MO Center= -4.9D-02, 3.8D-02, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.190235 4 N s 14 2.137905 1 N s
44 1.975526 2 C px 139 1.393778 7 H s
129 -1.384275 6 H s 46 -1.175053 2 C pz
40 -1.120377 2 C px 100 0.965520 4 N pz
140 -0.899510 7 H s 130 0.888371 6 H s
Vector 44 Occ=0.000000D+00 E= 4.204867D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.212153 3 O s 42 -3.181696 2 C pz
119 -2.575487 5 H s 149 -2.573206 8 H s
46 -2.275696 2 C pz 14 -2.051291 1 N s
101 -2.034863 4 N s 129 2.003598 6 H s
139 1.988135 7 H s 40 -1.838546 2 C px
Vector 45 Occ=0.000000D+00 E= 4.926788D-01
MO Center= -1.0D+00, 1.8D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.097159 2 C s 129 -3.273878 6 H s
15 -2.552468 1 N px 44 -2.331247 2 C px
139 2.267140 7 H s 43 2.118646 2 C s
40 -1.816837 2 C px 119 -1.721626 5 H s
14 -1.531545 1 N s 35 -1.374823 2 C s
Vector 46 Occ=0.000000D+00 E= 4.940233D-01
MO Center= 3.9D-01, -4.6D-03, -8.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.890202 2 C s 43 5.431401 2 C s
35 -3.498024 2 C s 101 -3.007777 4 N s
14 -2.655301 1 N s 72 -2.483171 3 O s
104 -2.317734 4 N pz 139 -2.293257 7 H s
56 -1.940276 2 C dyy 58 -1.879780 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.408064D-01
MO Center= -4.0D-01, 9.7D-02, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.173748 2 C s 14 -9.520363 1 N s
101 -9.414008 4 N s 43 8.098659 2 C s
10 -4.614716 1 N s 35 -4.609876 2 C s
97 -4.548238 4 N s 149 3.212616 8 H s
119 3.151072 5 H s 42 -2.847806 2 C pz
center of mass
--------------
x = 0.03488804 y = 0.05311408 z = 0.06749867
moments of inertia (a.u.)
------------------
164.338864177426 -5.159644141119 5.553989846516
-5.159644141119 330.543856568208 19.422725395909
5.553989846516 19.422725395909 173.524669964627
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767627 -0.141722 -0.141722 -0.484183
1 0 1 0 0.137441 -0.926559 -0.926559 1.990559
1 0 0 1 -1.327790 -0.355517 -0.355517 -0.616757
2 2 0 0 -14.636271 -57.965200 -57.965200 101.294129
2 1 1 0 -1.510633 -1.420000 -1.420000 1.329368
2 1 0 1 -2.589497 2.359102 2.359102 -7.307702
2 0 2 0 -19.538225 -10.874309 -10.874309 2.210392
2 0 1 1 0.726059 5.316692 5.316692 -9.907326
2 0 0 2 -17.270655 -54.493913 -54.493913 91.717170
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489328 -0.097164 0.068555 -0.000231 0.000369 0.000150
2 C 0.118749 0.036479 0.212756 0.000481 -0.000241 0.000961
3 O 1.265134 -0.171367 2.192333 -0.000306 -0.000029 -0.000374
4 N 1.314944 0.431721 -2.081010 -0.000479 -0.000195 -0.000418
5 H -3.354347 0.087405 1.752813 -0.000060 0.000224 0.000438
6 H -3.367474 0.753721 -1.388201 -0.000016 -0.000627 -0.000600
7 H 0.440672 -0.120596 -3.676232 0.000248 0.000669 0.000035
8 H 3.184094 0.080189 -2.033157 0.000362 -0.000171 -0.000191
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.93 |
----------------------------------------
| WALL | 0.04 | 32.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -225.35927778 -9.1D-06 0.00096 0.00040 0.00136 0.00305 3582.3
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3579.1
Time prior to 1st pass: 3579.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592810423 -3.49D+02 2.79D-05 3.05D-05 3590.5
d= 0,ls=0.0,diis 2 -225.3592848295 -3.79D-06 6.87D-06 1.32D-06 3601.6
d= 0,ls=0.0,diis 3 -225.3592847951 3.44D-08 4.19D-06 1.84D-06 3612.6
Total DFT energy = -225.359284795065
One electron energy = -551.309050113714
Coulomb energy = 231.620046936698
Exchange-Corr. energy = -29.383849346164
Nuclear repulsion energy = 123.713567728115
Numeric. integr. density = 31.999999650503
Total iterative time = 33.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030687D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055042D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405352 3 O s 35 0.272506 2 C s
68 0.253325 3 O s
Vector 6 Occ=2.000000D+00 E=-9.303838D-01
MO Center= -1.1D-01, 5.0D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298273 1 N s 93 0.297009 4 N s
64 -0.279693 3 O s 68 -0.196577 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911092D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357682 1 N s 93 -0.358858 4 N s
10 0.181629 1 N s 97 -0.182081 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221961D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320036 2 C s 7 0.192942 1 N px
Vector 9 Occ=2.000000D+00 E=-5.594672D-01
MO Center= -3.2D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209694 4 N pz 36 0.174101 2 C px
7 -0.160009 1 N px 128 0.155622 6 H s
138 -0.151243 7 H s
Vector 10 Occ=2.000000D+00 E=-5.468319D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206453 1 N pz 94 0.169086 4 N px
Vector 11 Occ=2.000000D+00 E=-4.790506D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237029 4 N px 9 -0.183678 1 N pz
118 -0.174617 5 H s 148 0.175435 8 H s
90 0.164785 4 N px 7 0.153142 1 N px
Vector 12 Occ=2.000000D+00 E=-4.350574D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246895 2 C py 66 0.193150 3 O py
33 0.166218 2 C py 70 0.159279 3 O py
95 0.159967 4 N py 8 0.153717 1 N py
Vector 13 Occ=2.000000D+00 E=-4.253532D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310247 3 O s 67 0.284204 3 O pz
64 0.227831 3 O s 63 0.203509 3 O pz
38 -0.190520 2 C pz 71 0.183550 3 O pz
65 0.166267 3 O px
Vector 14 Occ=2.000000D+00 E=-2.914809D-01
MO Center= -2.3D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302171 4 N py 99 0.276231 4 N py
8 -0.272750 1 N py 12 -0.247789 1 N py
91 0.204839 4 N py 4 -0.184760 1 N py
Vector 15 Occ=2.000000D+00 E=-2.889250D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299851 3 O py 70 0.261709 3 O py
62 0.205020 3 O py 8 -0.179320 1 N py
65 0.166638 3 O px 12 -0.161369 1 N py
69 0.150767 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708703D-01
MO Center= 4.2D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310176 3 O px 69 0.277476 3 O px
61 0.214438 3 O px 67 -0.192860 3 O pz
71 -0.172463 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.520853D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.837944 6 H s 140 -0.841564 7 H s
43 0.825935 2 C s 101 0.405978 4 N s
14 0.402067 1 N s 120 -0.329650 5 H s
150 -0.327572 8 H s 10 0.292511 1 N s
97 0.291541 4 N s 139 -0.263277 7 H s
Vector 18 Occ=0.000000D+00 E= 2.200394D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.130058 5 H s 140 -1.117732 7 H s
150 -1.117892 8 H s 130 1.109644 6 H s
44 1.036033 2 C px 46 -0.597120 2 C pz
15 0.465732 1 N px 104 -0.404713 4 N pz
139 -0.262420 7 H s 129 0.260172 6 H s
Vector 19 Occ=0.000000D+00 E= 2.167543D-02
MO Center= -2.5D-01, 9.0D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.652794 8 H s 120 1.621322 5 H s
130 -1.463370 6 H s 140 -1.453232 7 H s
43 1.125386 2 C s 14 -0.731014 1 N s
101 -0.725208 4 N s 17 -0.523002 1 N pz
39 0.472970 2 C s 104 -0.459681 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.072215D-02
MO Center= -4.2D-02, 3.2D-02, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.302365 5 H s 150 -1.253035 8 H s
130 -0.903287 6 H s 140 0.864416 7 H s
41 0.553100 2 C py 17 -0.491731 1 N pz
129 -0.415328 6 H s 139 0.411759 7 H s
14 0.384943 1 N s 101 -0.386115 4 N s
Vector 21 Occ=0.000000D+00 E= 4.531071D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.582261 7 H s 130 2.568304 6 H s
150 1.869789 8 H s 120 -1.847175 5 H s
102 -0.745062 4 N px 17 0.692730 1 N pz
14 -0.629852 1 N s 101 0.626889 4 N s
119 -0.379720 5 H s 149 0.374780 8 H s
Vector 22 Occ=0.000000D+00 E= 6.552773D-02
MO Center= 7.2D-02, -2.1D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.948772 2 C s 14 -2.383263 1 N s
72 -2.361573 3 O s 101 -2.369513 4 N s
120 -1.161503 5 H s 150 -1.139281 8 H s
39 0.883969 2 C s 140 -0.536141 7 H s
10 0.532521 1 N s 97 0.534876 4 N s
Vector 23 Occ=0.000000D+00 E= 6.911850D-02
MO Center= 2.4D-02, 7.0D-02, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.979385 2 C py 104 -0.640823 4 N pz
101 -0.594511 4 N s 15 0.584212 1 N px
150 -0.584958 8 H s 120 0.544902 5 H s
74 -0.518684 3 O py 44 0.498544 2 C px
14 0.484062 1 N s 16 -0.472408 1 N py
Vector 24 Occ=0.000000D+00 E= 8.847654D-02
MO Center= 3.5D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.176210 2 C s 46 -4.696610 2 C pz
101 -3.759946 4 N s 14 -3.732824 1 N s
44 -2.698171 2 C px 72 1.966235 3 O s
130 -1.866671 6 H s 140 -1.873739 7 H s
102 1.268505 4 N px 15 -1.095259 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137328D-01
MO Center= 8.8D-02, -6.6D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.042464 2 C px 14 5.870888 1 N s
101 -5.635806 4 N s 46 -3.954276 2 C pz
150 -3.658249 8 H s 120 3.553123 5 H s
104 -0.940799 4 N pz 15 0.918853 1 N px
73 -0.755664 3 O px 129 -0.732087 6 H s
Vector 26 Occ=0.000000D+00 E= 1.146202D-01
MO Center= -6.5D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.328316 2 C s 149 -1.785773 8 H s
119 -1.735695 5 H s 43 1.548322 2 C s
72 -1.356453 3 O s 10 1.206941 1 N s
97 1.198636 4 N s 102 1.114134 4 N px
139 -1.047983 7 H s 130 1.042065 6 H s
Vector 27 Occ=0.000000D+00 E= 1.240874D-01
MO Center= -2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.087713 4 N s 14 2.825364 1 N s
43 -2.000909 2 C s 39 -1.511054 2 C s
103 -1.459025 4 N py 16 1.439637 1 N py
46 1.190913 2 C pz 139 -0.809101 7 H s
120 -0.756348 5 H s 129 -0.752905 6 H s
Vector 28 Occ=0.000000D+00 E= 1.338555D-01
MO Center= -3.8D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.749445 1 N pz 44 2.608041 2 C px
104 -2.074467 4 N pz 102 -1.886586 4 N px
46 -1.607013 2 C pz 140 -1.485434 7 H s
129 1.439230 6 H s 139 -1.442675 7 H s
130 1.429514 6 H s 119 -1.210391 5 H s
Vector 29 Occ=0.000000D+00 E= 1.351829D-01
MO Center= -5.3D-01, 1.2D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.858937 2 C s 39 2.453645 2 C s
15 -2.006657 1 N px 101 1.991083 4 N s
14 1.957963 1 N s 104 -1.861846 4 N pz
120 -1.730786 5 H s 150 -1.721493 8 H s
46 1.270164 2 C pz 10 -1.133110 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471586D-01
MO Center= -5.7D-01, 1.3D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.811603 4 N px 15 2.194571 1 N px
130 2.137771 6 H s 140 -2.104164 7 H s
17 -2.019316 1 N pz 101 1.768458 4 N s
14 -1.704157 1 N s 44 -1.669679 2 C px
119 1.108031 5 H s 149 -1.097466 8 H s
Vector 31 Occ=0.000000D+00 E= 1.567520D-01
MO Center= -3.3D-01, 9.2D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.227633 5 H s 150 2.208202 8 H s
130 -1.994244 6 H s 140 -1.964598 7 H s
72 1.306228 3 O s 17 -1.141956 1 N pz
104 -1.077603 4 N pz 149 -0.948946 8 H s
119 -0.923009 5 H s 10 0.905098 1 N s
Vector 32 Occ=0.000000D+00 E= 1.727455D-01
MO Center= -3.5D-01, 9.8D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.002792 6 H s 140 3.008384 7 H s
150 -2.809538 8 H s 120 2.782236 5 H s
102 1.630527 4 N px 17 -1.503529 1 N pz
14 1.144578 1 N s 101 -1.135047 4 N s
139 -0.924990 7 H s 129 0.897035 6 H s
Vector 33 Occ=0.000000D+00 E= 1.926951D-01
MO Center= -1.1D-01, 4.7D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.656505 4 N s 14 5.595108 1 N s
139 3.677607 7 H s 129 -3.623747 6 H s
102 2.673009 4 N px 16 2.655841 1 N py
17 -2.644776 1 N pz 45 -2.322244 2 C py
103 2.280424 4 N py 140 1.436190 7 H s
Vector 34 Occ=0.000000D+00 E= 2.036418D-01
MO Center= -1.8D-01, 7.8D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.030667 2 C s 17 -3.519596 1 N pz
129 -3.203253 6 H s 139 -3.176505 7 H s
104 -2.756506 4 N pz 102 -2.579704 4 N px
149 2.389134 8 H s 119 2.321487 5 H s
39 1.649620 2 C s 101 -1.449044 4 N s
Vector 35 Occ=0.000000D+00 E= 2.136548D-01
MO Center= -1.7D-01, 4.6D-02, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.254817 5 H s 149 -4.161238 8 H s
102 3.372038 4 N px 17 -3.183770 1 N pz
14 -2.436084 1 N s 101 2.183160 4 N s
120 1.397986 5 H s 150 -1.397209 8 H s
15 1.232523 1 N px 97 1.096773 4 N s
Vector 36 Occ=0.000000D+00 E= 2.411569D-01
MO Center= -1.4D-01, 6.6D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.854533 2 C s 101 -13.290024 4 N s
14 -13.206289 1 N s 39 5.776091 2 C s
46 -3.305971 2 C pz 129 2.733469 6 H s
139 2.701915 7 H s 15 -2.171194 1 N px
149 1.945302 8 H s 44 -1.898136 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488349D-01
MO Center= 1.1D-01, 8.7D-03, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.211979 1 N s 101 -10.073367 4 N s
44 5.142262 2 C px 15 4.415725 1 N px
104 -3.878765 4 N pz 46 -2.837187 2 C pz
120 2.235329 5 H s 150 -2.218001 8 H s
10 -2.153833 1 N s 97 2.132800 4 N s
Vector 38 Occ=0.000000D+00 E= 2.615508D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.451401 2 C s 72 -4.883024 3 O s
43 4.056364 2 C s 75 4.014446 3 O pz
46 -3.586721 2 C pz 17 2.631716 1 N pz
73 2.346103 3 O px 102 2.008561 4 N px
101 -1.993145 4 N s 44 -1.920339 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837512D-01
MO Center= 5.8D-01, -7.5D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626360 2 C py 74 -2.408236 3 O py
17 -1.603843 1 N pz 102 1.465412 4 N px
119 1.084808 5 H s 149 -1.035737 8 H s
103 -0.874967 4 N py 101 -0.801124 4 N s
140 0.789406 7 H s 130 -0.777471 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900478D-01
MO Center= -1.8D-01, 6.4D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.935194 1 N s 101 4.943279 4 N s
39 -4.835381 2 C s 46 1.913152 2 C pz
97 1.603209 4 N s 10 1.585654 1 N s
149 -1.409267 8 H s 129 -1.389528 6 H s
119 -1.323192 5 H s 139 -1.327323 7 H s
Vector 41 Occ=0.000000D+00 E= 3.228172D-01
MO Center= 5.6D-01, -4.4D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.369855 1 N s 101 -10.324291 4 N s
44 8.331956 2 C px 46 -4.301759 2 C pz
73 -2.683429 3 O px 150 -2.586570 8 H s
120 2.452046 5 H s 119 -2.345726 5 H s
40 2.327176 2 C px 149 2.050484 8 H s
Vector 42 Occ=0.000000D+00 E= 3.240975D-01
MO Center= 3.0D-01, -5.8D-02, 7.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.345848 3 O s 101 -7.125783 4 N s
43 5.894503 2 C s 14 -5.442147 1 N s
46 -4.595324 2 C pz 149 2.011675 8 H s
104 -1.998208 4 N pz 68 -1.902109 3 O s
44 -1.822499 2 C px 130 -1.770150 6 H s
Vector 43 Occ=0.000000D+00 E= 3.896262D-01
MO Center= -5.0D-02, 3.8D-02, -8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.172969 4 N s 14 2.130091 1 N s
44 1.976813 2 C px 129 -1.375347 6 H s
139 1.377351 7 H s 46 -1.168645 2 C pz
40 -1.116127 2 C px 100 0.963600 4 N pz
140 -0.900314 7 H s 130 0.891860 6 H s
Vector 44 Occ=0.000000D+00 E= 4.203731D-01
MO Center= 6.7D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.214218 3 O s 42 -3.171950 2 C pz
119 -2.572772 5 H s 149 -2.571699 8 H s
46 -2.273710 2 C pz 14 -2.043809 1 N s
101 -2.023406 4 N s 129 1.998556 6 H s
139 1.982649 7 H s 40 -1.834742 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924059D-01
MO Center= -9.8D-01, 1.7D-01, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.521815 2 C s 129 -3.275529 6 H s
15 -2.505407 1 N px 44 -2.361403 2 C px
139 2.367765 7 H s 43 1.881676 2 C s
40 -1.844892 2 C px 119 -1.701280 5 H s
14 -1.432206 1 N s 104 1.430886 4 N pz
Vector 46 Occ=0.000000D+00 E= 4.937845D-01
MO Center= 3.2D-01, 3.5D-03, -8.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.078058 2 C s 43 5.533778 2 C s
35 -3.552849 2 C s 101 -3.059136 4 N s
14 -2.733478 1 N s 72 -2.481624 3 O s
104 -2.268477 4 N pz 139 -2.210299 7 H s
56 -1.969946 2 C dyy 58 -1.912482 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.406295D-01
MO Center= -4.0D-01, 9.8D-02, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.157836 2 C s 14 -9.501726 1 N s
101 -9.406362 4 N s 43 8.079360 2 C s
10 -4.608004 1 N s 35 -4.605077 2 C s
97 -4.547305 4 N s 149 3.212101 8 H s
119 3.151713 5 H s 42 -2.838117 2 C pz
center of mass
--------------
x = 0.03504307 y = 0.05336379 z = 0.06746373
moments of inertia (a.u.)
------------------
164.361931051459 -5.192355561906 5.532229567883
-5.192355561906 330.551815345752 19.470442069410
5.532229567883 19.470442069410 173.566317137134
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767998 -0.144083 -0.144083 -0.479832
1 0 1 0 0.136776 -0.930314 -0.930314 1.997404
1 0 0 1 -1.326756 -0.354541 -0.354541 -0.617674
2 2 0 0 -14.635585 -57.967178 -57.967178 101.298771
2 1 1 0 -1.511455 -1.428235 -1.428235 1.345015
2 1 0 1 -2.592885 2.350639 2.350639 -7.294164
2 0 2 0 -19.535055 -10.882455 -10.882455 2.229854
2 0 1 1 0.730077 5.329282 5.329282 -9.928486
2 0 0 2 -17.277807 -54.494868 -54.494868 91.711929
Line search:
step= 1.00 grad=-1.1D-05 hess= 3.8D-06 energy= -225.359285 mode=downhill
new step= 1.43 predicted energy= -225.359285
--------
Step 29
--------
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 -1.31719590 -0.05175071 0.03616587
2 C 6.0000 0.06264601 0.01979863 0.11221842
3 O 8.0000 0.66980692 -0.09093509 1.16027226
4 N 7.0000 0.69606579 0.22953382 -1.10108305
5 H 1.0000 -1.77490837 0.04399939 0.92702587
6 H 1.0000 -1.78194720 0.40272346 -0.73417027
7 H 1.0000 0.23287449 -0.06814223 -1.94552615
8 H 1.0000 1.68462850 0.04415548 -1.07546420
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7075462628
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4779719315 2.0003296478 -0.6180658829
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3613.2
Time prior to 1st pass: 3613.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592850335 -3.49D+02 1.26D-05 5.87D-06 3624.2
d= 0,ls=0.0,diis 2 -225.3592856978 -6.64D-07 7.85D-06 9.10D-07 3635.3
Total DFT energy = -225.359285697830
One electron energy = -551.300170134857
Coulomb energy = 231.617026873955
Exchange-Corr. energy = -29.383688699689
Nuclear repulsion energy = 123.707546262761
Numeric. integr. density = 31.999999557411
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030690D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565284 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.054904D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405064 3 O s 35 0.272628 2 C s
68 0.253163 3 O s
Vector 6 Occ=2.000000D+00 E=-9.303541D-01
MO Center= -1.1D-01, 5.0D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298234 1 N s 93 0.296783 4 N s
64 -0.280114 3 O s 68 -0.196855 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911555D-01
MO Center= -2.6D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357609 1 N s 93 -0.358945 4 N s
10 0.181568 1 N s 97 -0.182070 4 N s
Vector 8 Occ=2.000000D+00 E=-6.222265D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319874 2 C s 7 0.192964 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593659D-01
MO Center= -3.2D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209522 4 N pz 36 0.174072 2 C px
7 -0.160082 1 N px 128 0.155835 6 H s
138 -0.150949 7 H s
Vector 10 Occ=2.000000D+00 E=-5.467848D-01
MO Center= -2.5D-01, 8.1D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206125 1 N pz 94 0.168925 4 N px
Vector 11 Occ=2.000000D+00 E=-4.791250D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237118 4 N px 9 -0.183713 1 N pz
118 -0.174586 5 H s 148 0.175411 8 H s
90 0.164850 4 N px 7 0.153143 1 N px
Vector 12 Occ=2.000000D+00 E=-4.350382D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246884 2 C py 66 0.192889 3 O py
33 0.166201 2 C py 95 0.160082 4 N py
70 0.159081 3 O py 8 0.153792 1 N py
Vector 13 Occ=2.000000D+00 E=-4.252232D-01
MO Center= 5.6D-01, -7.4D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310217 3 O s 67 0.284128 3 O pz
64 0.227773 3 O s 63 0.203441 3 O pz
38 -0.190544 2 C pz 71 0.183531 3 O pz
65 0.166279 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915694D-01
MO Center= -2.3D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.301978 4 N py 99 0.276004 4 N py
8 -0.272870 1 N py 12 -0.247872 1 N py
91 0.204715 4 N py 4 -0.184844 1 N py
Vector 15 Occ=2.000000D+00 E=-2.888838D-01
MO Center= 2.1D-01, -4.2D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.300157 3 O py 70 0.262000 3 O py
62 0.205230 3 O py 8 -0.179061 1 N py
65 0.166152 3 O px 12 -0.161133 1 N py
69 0.150343 3 O px
Vector 16 Occ=2.000000D+00 E=-2.707560D-01
MO Center= 4.2D-01, -4.2D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.310427 3 O px 69 0.277739 3 O px
61 0.214612 3 O px 67 -0.193038 3 O pz
71 -0.172646 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.523325D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.837861 6 H s 140 -0.841718 7 H s
43 0.826077 2 C s 101 0.405586 4 N s
14 0.401564 1 N s 120 -0.329268 5 H s
150 -0.327143 8 H s 10 0.292512 1 N s
97 0.291615 4 N s 139 -0.263499 7 H s
Vector 18 Occ=0.000000D+00 E= 2.160697D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.127836 5 H s 140 -1.118583 7 H s
130 1.110557 6 H s 150 -1.115130 8 H s
44 1.034827 2 C px 46 -0.596354 2 C pz
15 0.465485 1 N px 104 -0.404737 4 N pz
139 -0.263135 7 H s 129 0.260735 6 H s
Vector 19 Occ=0.000000D+00 E= 2.167659D-02
MO Center= -2.5D-01, 9.0D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.652863 8 H s 120 1.621592 5 H s
130 -1.463330 6 H s 140 -1.452221 7 H s
43 1.125965 2 C s 14 -0.732052 1 N s
101 -0.726440 4 N s 17 -0.522240 1 N pz
39 0.473929 2 C s 104 -0.458886 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.064241D-02
MO Center= -4.2D-02, 3.2D-02, 1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.306247 5 H s 150 -1.257976 8 H s
130 -0.902682 6 H s 140 0.863026 7 H s
41 0.552128 2 C py 17 -0.492224 1 N pz
129 -0.415446 6 H s 139 0.411782 7 H s
14 0.387347 1 N s 101 -0.389202 4 N s
Vector 21 Occ=0.000000D+00 E= 4.530659D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.578412 7 H s 130 2.564057 6 H s
150 1.867778 8 H s 120 -1.845678 5 H s
102 -0.743473 4 N px 17 0.691113 1 N pz
14 -0.629130 1 N s 101 0.624904 4 N s
119 -0.379375 5 H s 149 0.374257 8 H s
Vector 22 Occ=0.000000D+00 E= 6.551679D-02
MO Center= 7.0D-02, -1.6D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.953557 2 C s 14 -2.385433 1 N s
101 -2.373484 4 N s 72 -2.359581 3 O s
120 -1.159938 5 H s 150 -1.139653 8 H s
39 0.883783 2 C s 140 -0.537722 7 H s
10 0.532316 1 N s 97 0.534228 4 N s
Vector 23 Occ=0.000000D+00 E= 6.911085D-02
MO Center= 2.4D-02, 6.6D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.979649 2 C py 104 -0.640978 4 N pz
101 -0.589747 4 N s 15 0.585629 1 N px
150 -0.585218 8 H s 120 0.548731 5 H s
74 -0.518226 3 O py 44 0.497093 2 C px
14 0.485672 1 N s 16 -0.472208 1 N py
Vector 24 Occ=0.000000D+00 E= 8.848538D-02
MO Center= 3.5D-01, -3.5D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.172966 2 C s 46 -4.697052 2 C pz
101 -3.757771 4 N s 14 -3.731401 1 N s
44 -2.698354 2 C px 72 1.967711 3 O s
130 -1.866983 6 H s 140 -1.873991 7 H s
102 1.268681 4 N px 15 -1.095437 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137073D-01
MO Center= 8.9D-02, -6.0D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.037059 2 C px 14 5.868121 1 N s
101 -5.638080 4 N s 46 -3.951763 2 C pz
150 -3.653758 8 H s 120 3.551930 5 H s
104 -0.937320 4 N pz 15 0.919750 1 N px
73 -0.756100 3 O px 129 -0.733878 6 H s
Vector 26 Occ=0.000000D+00 E= 1.145924D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.324091 2 C s 149 -1.784227 8 H s
119 -1.736916 5 H s 43 1.549042 2 C s
72 -1.359186 3 O s 10 1.206624 1 N s
97 1.198699 4 N s 102 1.114047 4 N px
130 1.043892 6 H s 139 -1.049036 7 H s
Vector 27 Occ=0.000000D+00 E= 1.240429D-01
MO Center= -2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.088118 4 N s 14 2.830143 1 N s
43 -2.004306 2 C s 39 -1.517336 2 C s
103 -1.459400 4 N py 16 1.438932 1 N py
46 1.188228 2 C pz 139 -0.806081 7 H s
120 -0.754324 5 H s 129 -0.751115 6 H s
Vector 28 Occ=0.000000D+00 E= 1.338127D-01
MO Center= -3.8D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.748563 1 N pz 44 2.619232 2 C px
104 -2.067096 4 N pz 102 -1.886330 4 N px
46 -1.620974 2 C pz 140 -1.480512 7 H s
129 1.439677 6 H s 130 1.432448 6 H s
139 -1.439086 7 H s 119 -1.204670 5 H s
Vector 29 Occ=0.000000D+00 E= 1.351902D-01
MO Center= -5.2D-01, 1.2D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.863171 2 C s 39 2.459270 2 C s
15 -2.003729 1 N px 101 1.985065 4 N s
14 1.957403 1 N s 104 -1.870354 4 N pz
120 -1.729019 5 H s 150 -1.724582 8 H s
46 1.261050 2 C pz 10 -1.128609 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471358D-01
MO Center= -5.7D-01, 1.3D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.813494 4 N px 15 2.190488 1 N px
130 2.137284 6 H s 140 -2.105690 7 H s
17 -2.023148 1 N pz 101 1.774781 4 N s
14 -1.709164 1 N s 44 -1.680874 2 C px
119 1.109749 5 H s 149 -1.101527 8 H s
Vector 31 Occ=0.000000D+00 E= 1.567460D-01
MO Center= -3.3D-01, 9.2D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.226052 5 H s 150 2.207318 8 H s
130 -1.992965 6 H s 140 -1.960265 7 H s
72 1.302730 3 O s 17 -1.135000 1 N pz
104 -1.072996 4 N pz 149 -0.953356 8 H s
119 -0.928890 5 H s 10 0.906337 1 N s
Vector 32 Occ=0.000000D+00 E= 1.726900D-01
MO Center= -3.5D-01, 9.8D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.993577 6 H s 140 2.997874 7 H s
150 -2.813652 8 H s 120 2.786886 5 H s
102 1.626636 4 N px 17 -1.499005 1 N pz
14 1.131671 1 N s 101 -1.124151 4 N s
139 -0.937183 7 H s 129 0.906891 6 H s
Vector 33 Occ=0.000000D+00 E= 1.926210D-01
MO Center= -1.1D-01, 4.8D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.649176 4 N s 14 5.592870 1 N s
139 3.669373 7 H s 129 -3.610125 6 H s
102 2.675682 4 N px 16 2.661079 1 N py
17 -2.637760 1 N pz 45 -2.327057 2 C py
103 2.287098 4 N py 140 1.443450 7 H s
Vector 34 Occ=0.000000D+00 E= 2.035321D-01
MO Center= -1.8D-01, 7.8D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.031659 2 C s 17 -3.521035 1 N pz
129 -3.208036 6 H s 139 -3.168664 7 H s
104 -2.756452 4 N pz 102 -2.581079 4 N px
149 2.392838 8 H s 119 2.315378 5 H s
39 1.637225 2 C s 101 -1.462472 4 N s
Vector 35 Occ=0.000000D+00 E= 2.137065D-01
MO Center= -1.7D-01, 4.4D-02, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.260417 5 H s 149 -4.159023 8 H s
102 3.361267 4 N px 17 -3.185167 1 N pz
14 -2.462985 1 N s 101 2.201259 4 N s
120 1.395488 5 H s 150 -1.392772 8 H s
15 1.224862 1 N px 97 1.097195 4 N s
Vector 36 Occ=0.000000D+00 E= 2.411573D-01
MO Center= -1.4D-01, 6.6D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.858269 2 C s 101 -13.282696 4 N s
14 -13.211295 1 N s 39 5.782563 2 C s
46 -3.304126 2 C pz 129 2.732409 6 H s
139 2.702125 7 H s 15 -2.173964 1 N px
149 1.946788 8 H s 44 -1.902472 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488173D-01
MO Center= 1.1D-01, 9.5D-03, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.206603 1 N s 101 -10.087399 4 N s
44 5.144490 2 C px 15 4.415590 1 N px
104 -3.877513 4 N pz 46 -2.840575 2 C pz
120 2.237453 5 H s 150 -2.220641 8 H s
10 -2.152529 1 N s 97 2.132458 4 N s
Vector 38 Occ=0.000000D+00 E= 2.615021D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.449310 2 C s 72 -4.882289 3 O s
43 4.030406 2 C s 75 4.013147 3 O pz
46 -3.577633 2 C pz 17 2.623855 1 N pz
73 2.345756 3 O px 102 1.999936 4 N px
101 -1.977289 4 N s 44 -1.912090 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837752D-01
MO Center= 5.8D-01, -7.6D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626071 2 C py 74 -2.407878 3 O py
17 -1.604465 1 N pz 102 1.464172 4 N px
119 1.083983 5 H s 149 -1.035816 8 H s
103 -0.874021 4 N py 101 -0.798760 4 N s
140 0.790324 7 H s 130 -0.777258 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900440D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.930830 1 N s 101 4.939949 4 N s
39 -4.832515 2 C s 46 1.904160 2 C pz
97 1.605133 4 N s 10 1.587217 1 N s
149 -1.408396 8 H s 129 -1.389481 6 H s
139 -1.328950 7 H s 119 -1.321729 5 H s
Vector 41 Occ=0.000000D+00 E= 3.228345D-01
MO Center= 5.8D-01, -4.1D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.436859 1 N s 101 -10.235048 4 N s
44 8.354852 2 C px 46 -4.243596 2 C pz
73 -2.672852 3 O px 150 -2.591516 8 H s
120 2.437543 5 H s 119 -2.369136 5 H s
40 2.328439 2 C px 149 2.029106 8 H s
Vector 42 Occ=0.000000D+00 E= 3.240714D-01
MO Center= 2.8D-01, -6.0D-02, 7.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.328644 3 O s 101 -7.268806 4 N s
43 5.901111 2 C s 14 -5.313949 1 N s
46 -4.657501 2 C pz 149 2.036618 8 H s
104 -2.000591 4 N pz 68 -1.902443 3 O s
130 -1.778983 6 H s 44 -1.724327 2 C px
Vector 43 Occ=0.000000D+00 E= 3.896358D-01
MO Center= -5.0D-02, 3.9D-02, -8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.166136 4 N s 14 2.127294 1 N s
44 1.977876 2 C px 129 -1.371508 6 H s
139 1.370327 7 H s 46 -1.166194 2 C pz
40 -1.114090 2 C px 100 0.962702 4 N pz
140 -0.900577 7 H s 130 0.893294 6 H s
Vector 44 Occ=0.000000D+00 E= 4.203379D-01
MO Center= 6.8D-02, 2.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.214868 3 O s 42 -3.167704 2 C pz
119 -2.571805 5 H s 149 -2.571291 8 H s
46 -2.272931 2 C pz 14 -2.040676 1 N s
101 -2.018519 4 N s 129 1.996298 6 H s
139 1.980178 7 H s 40 -1.833071 2 C px
Vector 45 Occ=0.000000D+00 E= 4.922902D-01
MO Center= -9.5D-01, 1.7D-01, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.282881 2 C s 129 -3.274235 6 H s
15 -2.484293 1 N px 139 2.408359 7 H s
44 -2.372678 2 C px 40 -1.855058 2 C px
43 1.782644 2 C s 119 -1.691865 5 H s
104 1.469191 4 N pz 14 -1.390335 1 N s
Vector 46 Occ=0.000000D+00 E= 4.936858D-01
MO Center= 2.9D-01, 7.0D-03, -8.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.148393 2 C s 43 5.573233 2 C s
35 -3.573556 2 C s 101 -3.078973 4 N s
14 -2.765027 1 N s 72 -2.478950 3 O s
104 -2.247261 4 N pz 139 -2.175234 7 H s
56 -1.981105 2 C dyy 58 -1.924987 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.405523D-01
MO Center= -4.0D-01, 9.9D-02, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.150795 2 C s 14 -9.493662 1 N s
101 -9.403189 4 N s 43 8.070968 2 C s
10 -4.605243 1 N s 35 -4.602926 2 C s
97 -4.547122 4 N s 149 3.211885 8 H s
119 3.151923 5 H s 42 -2.834176 2 C pz
center of mass
--------------
x = 0.03510934 y = 0.05347052 z = 0.06744879
moments of inertia (a.u.)
------------------
164.371859489311 -5.206336957918 5.522926738316
-5.206336957918 330.555222907717 19.490832371163
5.522926738316 19.490832371163 173.584186540508
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767872 -0.144950 -0.144950 -0.477972
1 0 1 0 0.136423 -0.931953 -0.931953 2.000330
1 0 0 1 -1.325787 -0.353860 -0.353860 -0.618066
2 2 0 0 -14.635940 -57.968349 -57.968349 101.300757
2 1 1 0 -1.511987 -1.431845 -1.431845 1.351704
2 1 0 1 -2.593551 2.347413 2.347413 -7.288376
2 0 2 0 -19.534261 -10.886245 -10.886245 2.238229
2 0 1 1 0.731840 5.334683 5.334683 -9.937526
2 0 0 2 -17.280499 -54.495095 -54.495095 91.709691
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489139 -0.097795 0.068344 0.000276 -0.000226 0.001757
2 C 0.118384 0.037414 0.212062 -0.000408 0.000038 -0.000450
3 O 1.265752 -0.171842 2.192597 0.000282 -0.000185 0.000537
4 N 1.315374 0.433756 -2.080745 0.001115 0.000186 0.001310
5 H -3.354090 0.083147 1.751825 0.000130 0.000164 -0.000067
6 H -3.367392 0.761037 -1.387381 -0.000530 -0.000023 -0.001521
7 H 0.440069 -0.128770 -3.676511 -0.000604 0.000083 -0.001310
8 H 3.183486 0.083442 -2.032333 -0.000261 -0.000037 -0.000256
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.06 |
----------------------------------------
| WALL | 0.04 | 33.05 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -225.35928570 -7.9D-06 0.00176 0.00070 0.00258 0.00817 3678.6
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3674.9
Time prior to 1st pass: 3674.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592904945 -3.49D+02 2.38D-05 1.58D-05 3686.0
d= 0,ls=0.0,diis 2 -225.3592908611 -3.67D-07 1.74D-05 1.56D-05 3697.1
d= 0,ls=0.0,diis 3 -225.3592917042 -8.43D-07 7.41D-06 5.49D-06 3708.2
Total DFT energy = -225.359291704191
One electron energy = -551.325260313986
Coulomb energy = 231.628517429081
Exchange-Corr. energy = -29.384302302036
Nuclear repulsion energy = 123.721753482751
Numeric. integr. density = 31.999999518820
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030681D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055198D+00
MO Center= 3.2D-01, -2.7D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405648 3 O s 35 0.272408 2 C s
68 0.253492 3 O s
Vector 6 Occ=2.000000D+00 E=-9.304409D-01
MO Center= -1.1D-01, 5.0D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298310 1 N s 93 0.297223 4 N s
64 -0.279249 3 O s 68 -0.196290 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910629D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357737 1 N s 93 -0.358740 4 N s
10 0.181688 1 N s 97 -0.182042 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221301D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320151 2 C s 7 0.192979 1 N px
Vector 9 Occ=2.000000D+00 E=-5.595136D-01
MO Center= -3.2D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209725 4 N pz 36 0.173982 2 C px
7 -0.159733 1 N px 128 0.155511 6 H s
138 -0.151435 7 H s
Vector 10 Occ=2.000000D+00 E=-5.468202D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206523 1 N pz 94 0.169229 4 N px
Vector 11 Occ=2.000000D+00 E=-4.788805D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236982 4 N px 9 -0.183481 1 N pz
118 -0.174589 5 H s 148 0.175378 8 H s
90 0.164741 4 N px 7 0.153410 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351013D-01
MO Center= 6.9D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246947 2 C py 66 0.193495 3 O py
33 0.166261 2 C py 70 0.159546 3 O py
95 0.159785 4 N py 8 0.153488 1 N py
Vector 13 Occ=2.000000D+00 E=-4.255185D-01
MO Center= 5.6D-01, -7.3D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310300 3 O s 67 0.284300 3 O pz
64 0.227862 3 O s 63 0.203589 3 O pz
38 -0.190401 2 C pz 71 0.183578 3 O pz
65 0.166216 3 O px
Vector 14 Occ=2.000000D+00 E=-2.914263D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302746 4 N py 99 0.276756 4 N py
8 -0.271776 1 N py 12 -0.246910 1 N py
91 0.205242 4 N py 4 -0.184104 1 N py
Vector 15 Occ=2.000000D+00 E=-2.890819D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299374 3 O py 70 0.261260 3 O py
62 0.204692 3 O py 8 -0.180256 1 N py
65 0.167141 3 O px 12 -0.162125 1 N py
69 0.151171 3 O px
Vector 16 Occ=2.000000D+00 E=-2.709367D-01
MO Center= 4.1D-01, -4.1D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309820 3 O px 69 0.277138 3 O px
61 0.214187 3 O px 67 -0.192632 3 O pz
71 -0.172256 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.512740D-02
MO Center= -8.8D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.837967 6 H s 140 -0.841209 7 H s
43 0.826669 2 C s 101 0.405856 4 N s
14 0.402227 1 N s 120 -0.330969 5 H s
150 -0.328864 8 H s 10 0.292220 1 N s
97 0.291215 4 N s 139 -0.262424 7 H s
Vector 18 Occ=0.000000D+00 E= 2.237055D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.130735 5 H s 140 -1.116782 7 H s
150 -1.119518 8 H s 130 1.108956 6 H s
44 1.036217 2 C px 46 -0.597062 2 C pz
15 0.466123 1 N px 104 -0.404714 4 N pz
139 -0.261909 7 H s 129 0.259759 6 H s
Vector 19 Occ=0.000000D+00 E= 2.171337D-02
MO Center= -2.5D-01, 9.0D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.651485 8 H s 120 1.622798 5 H s
130 -1.466162 6 H s 140 -1.455992 7 H s
43 1.130130 2 C s 14 -0.731727 1 N s
101 -0.726268 4 N s 17 -0.523223 1 N pz
39 0.473422 2 C s 104 -0.459504 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.069041D-02
MO Center= -4.0D-02, 3.2D-02, 8.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.306229 5 H s 150 -1.260964 8 H s
130 -0.908737 6 H s 140 0.873620 7 H s
41 0.552064 2 C py 17 -0.493972 1 N pz
129 -0.416363 6 H s 139 0.413149 7 H s
14 0.390576 1 N s 101 -0.391007 4 N s
Vector 21 Occ=0.000000D+00 E= 4.535493D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.578819 7 H s 130 2.565338 6 H s
150 1.862942 8 H s 120 -1.840991 5 H s
102 -0.742826 4 N px 17 0.690154 1 N pz
14 -0.625055 1 N s 101 0.622665 4 N s
119 -0.378997 5 H s 149 0.374398 8 H s
Vector 22 Occ=0.000000D+00 E= 6.551585D-02
MO Center= 7.3D-02, -2.1D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.944761 2 C s 14 -2.379253 1 N s
72 -2.364872 3 O s 101 -2.365879 4 N s
120 -1.162341 5 H s 150 -1.141014 8 H s
39 0.886910 2 C s 10 0.532432 1 N s
97 0.534769 4 N s 140 -0.533586 7 H s
Vector 23 Occ=0.000000D+00 E= 6.913787D-02
MO Center= 2.5D-02, 6.9D-02, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.980094 2 C py 104 -0.638877 4 N pz
15 0.583941 1 N px 101 -0.584492 4 N s
150 -0.585668 8 H s 120 0.546276 5 H s
74 -0.518470 3 O py 44 0.491120 2 C px
14 0.477604 1 N s 16 -0.472876 1 N py
Vector 24 Occ=0.000000D+00 E= 8.847941D-02
MO Center= 3.5D-01, -3.4D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.185238 2 C s 46 -4.698527 2 C pz
101 -3.764672 4 N s 14 -3.739026 1 N s
44 -2.699875 2 C px 72 1.965536 3 O s
130 -1.870494 6 H s 140 -1.877367 7 H s
102 1.266766 4 N px 15 -1.095515 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137306D-01
MO Center= 9.5D-02, -6.3D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.041300 2 C px 14 5.866965 1 N s
101 -5.649311 4 N s 46 -3.957129 2 C pz
150 -3.657326 8 H s 120 3.561636 5 H s
104 -0.937975 4 N pz 15 0.920596 1 N px
73 -0.757529 3 O px 129 -0.725887 6 H s
Vector 26 Occ=0.000000D+00 E= 1.147512D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.334216 2 C s 149 -1.790701 8 H s
119 -1.744869 5 H s 43 1.546986 2 C s
72 -1.353941 3 O s 10 1.207323 1 N s
97 1.199157 4 N s 102 1.120471 4 N px
130 1.037268 6 H s 139 -1.039091 7 H s
Vector 27 Occ=0.000000D+00 E= 1.240559D-01
MO Center= -2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.087054 4 N s 14 2.838320 1 N s
43 -1.994401 2 C s 39 -1.508505 2 C s
103 -1.459441 4 N py 16 1.439513 1 N py
46 1.185121 2 C pz 139 -0.808897 7 H s
129 -0.757335 6 H s 120 -0.752653 5 H s
Vector 28 Occ=0.000000D+00 E= 1.338644D-01
MO Center= -3.9D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.742740 1 N pz 44 2.615088 2 C px
104 -2.070216 4 N pz 102 -1.877857 4 N px
46 -1.617557 2 C pz 140 -1.488701 7 H s
129 1.439326 6 H s 130 1.442919 6 H s
139 -1.441117 7 H s 119 -1.197458 5 H s
Vector 29 Occ=0.000000D+00 E= 1.352384D-01
MO Center= -5.2D-01, 1.2D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.863928 2 C s 39 2.457990 2 C s
15 -2.003567 1 N px 101 1.981089 4 N s
14 1.953816 1 N s 104 -1.871567 4 N pz
120 -1.727251 5 H s 150 -1.721878 8 H s
46 1.258389 2 C pz 10 -1.130864 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472091D-01
MO Center= -5.7D-01, 1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.824859 4 N px 15 2.192474 1 N px
130 2.120789 6 H s 140 -2.092307 7 H s
17 -2.036215 1 N pz 101 1.756647 4 N s
14 -1.695750 1 N s 44 -1.668768 2 C px
119 1.110189 5 H s 149 -1.100656 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568001D-01
MO Center= -3.3D-01, 9.2D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.229892 5 H s 150 2.210202 8 H s
130 -2.000313 6 H s 140 -1.968815 7 H s
72 1.307810 3 O s 17 -1.143211 1 N pz
104 -1.080388 4 N pz 149 -0.941267 8 H s
119 -0.919297 5 H s 10 0.899712 1 N s
Vector 32 Occ=0.000000D+00 E= 1.728242D-01
MO Center= -3.5D-01, 9.8D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.010637 6 H s 140 3.017215 7 H s
150 -2.801927 8 H s 120 2.774145 5 H s
102 1.625684 4 N px 17 -1.500815 1 N pz
14 1.155872 1 N s 101 -1.147359 4 N s
139 -0.916879 7 H s 129 0.889491 6 H s
Vector 33 Occ=0.000000D+00 E= 1.927301D-01
MO Center= -1.1D-01, 4.7D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.658544 4 N s 14 5.601081 1 N s
139 3.683168 7 H s 129 -3.630236 6 H s
16 2.660882 1 N py 102 2.672205 4 N px
17 -2.637660 1 N pz 45 -2.326220 2 C py
103 2.285077 4 N py 140 1.422637 7 H s
Vector 34 Occ=0.000000D+00 E= 2.036560D-01
MO Center= -1.8D-01, 7.8D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.065018 2 C s 17 -3.513032 1 N pz
129 -3.209535 6 H s 139 -3.180278 7 H s
104 -2.755254 4 N pz 102 -2.573168 4 N px
149 2.385992 8 H s 119 2.314981 5 H s
39 1.657253 2 C s 101 -1.455238 4 N s
Vector 35 Occ=0.000000D+00 E= 2.137507D-01
MO Center= -1.7D-01, 4.5D-02, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.257811 5 H s 149 -4.164276 8 H s
102 3.369207 4 N px 17 -3.191216 1 N pz
14 -2.472056 1 N s 101 2.224808 4 N s
120 1.395832 5 H s 150 -1.394504 8 H s
15 1.219920 1 N px 97 1.093394 4 N s
Vector 36 Occ=0.000000D+00 E= 2.411922D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.849800 2 C s 101 -13.286017 4 N s
14 -13.206912 1 N s 39 5.777251 2 C s
46 -3.303826 2 C pz 129 2.738210 6 H s
139 2.710297 7 H s 15 -2.170028 1 N px
149 1.942349 8 H s 44 -1.899571 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488658D-01
MO Center= 1.1D-01, 9.5D-03, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.195433 1 N s 101 -10.069096 4 N s
44 5.138750 2 C px 15 4.422225 1 N px
104 -3.874954 4 N pz 46 -2.840812 2 C pz
120 2.241950 5 H s 150 -2.226277 8 H s
10 -2.159394 1 N s 97 2.140582 4 N s
Vector 38 Occ=0.000000D+00 E= 2.614584D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455420 2 C s 72 -4.889166 3 O s
43 4.029517 2 C s 75 4.015482 3 O pz
46 -3.571152 2 C pz 17 2.625935 1 N pz
73 2.345686 3 O px 102 1.999023 4 N px
101 -1.964539 4 N s 44 -1.922839 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837244D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626401 2 C py 74 -2.408365 3 O py
17 -1.605144 1 N pz 102 1.469535 4 N px
119 1.083134 5 H s 149 -1.036489 8 H s
103 -0.873106 4 N py 101 -0.809790 4 N s
140 0.791048 7 H s 130 -0.780114 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900527D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.935973 1 N s 101 4.943901 4 N s
39 -4.829572 2 C s 46 1.904870 2 C pz
97 1.604193 4 N s 10 1.587575 1 N s
149 -1.411526 8 H s 129 -1.383466 6 H s
119 -1.329976 5 H s 139 -1.325653 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227616D-01
MO Center= 5.5D-01, -4.5D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.295277 1 N s 101 -10.414773 4 N s
44 8.308443 2 C px 46 -4.360738 2 C pz
73 -2.693205 3 O px 150 -2.577866 8 H s
120 2.463784 5 H s 40 2.324404 2 C px
119 -2.326619 5 H s 149 2.079902 8 H s
Vector 42 Occ=0.000000D+00 E= 3.240563D-01
MO Center= 3.1D-01, -5.5D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.349526 3 O s 101 -7.011973 4 N s
43 5.929417 2 C s 14 -5.600527 1 N s
46 -4.555726 2 C pz 104 -1.987127 4 N pz
149 1.980052 8 H s 44 -1.935832 2 C px
68 -1.900688 3 O s 130 -1.763156 6 H s
Vector 43 Occ=0.000000D+00 E= 3.894938D-01
MO Center= -4.9D-02, 3.8D-02, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.175048 4 N s 14 2.132206 1 N s
44 1.982077 2 C px 129 -1.369891 6 H s
139 1.372147 7 H s 46 -1.172195 2 C pz
40 -1.113139 2 C px 100 0.962790 4 N pz
140 -0.899775 7 H s 130 0.891509 6 H s
Vector 44 Occ=0.000000D+00 E= 4.205119D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.210714 3 O s 42 -3.172207 2 C pz
119 -2.574123 5 H s 149 -2.570609 8 H s
46 -2.267774 2 C pz 14 -2.041300 1 N s
101 -2.022349 4 N s 129 1.998341 6 H s
139 1.982406 7 H s 40 -1.834621 2 C px
Vector 45 Occ=0.000000D+00 E= 4.925494D-01
MO Center= -9.7D-01, 1.7D-01, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.448218 2 C s 129 -3.267615 6 H s
15 -2.494494 1 N px 139 2.377472 7 H s
44 -2.359983 2 C px 40 -1.853105 2 C px
43 1.852404 2 C s 119 -1.697671 5 H s
104 1.440235 4 N pz 14 -1.414922 1 N s
Vector 46 Occ=0.000000D+00 E= 4.938925D-01
MO Center= 3.1D-01, 4.0D-03, -8.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.155880 2 C s 43 5.569858 2 C s
35 -3.573686 2 C s 101 -3.083760 4 N s
14 -2.764016 1 N s 72 -2.500405 3 O s
104 -2.262283 4 N pz 139 -2.187494 7 H s
56 -1.980829 2 C dyy 58 -1.923995 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.406362D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.093810 2 C s 14 -9.486879 1 N s
101 -9.402141 4 N s 43 8.054161 2 C s
10 -4.615478 1 N s 35 -4.590456 2 C s
97 -4.554883 4 N s 149 3.222594 8 H s
119 3.164365 5 H s 42 -2.855631 2 C pz
center of mass
--------------
x = 0.03484319 y = 0.05361407 z = 0.06693720
moments of inertia (a.u.)
------------------
164.354879715046 -5.192056511157 5.518230155465
-5.192056511157 330.526587431970 19.438166304641
5.518230155465 19.438166304641 173.541424194876
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767317 -0.140960 -0.140960 -0.485397
1 0 1 0 0.136188 -0.934097 -0.934097 2.004383
1 0 0 1 -1.325212 -0.346457 -0.346457 -0.632299
2 2 0 0 -14.637142 -57.961914 -57.961914 101.286685
2 1 1 0 -1.510944 -1.428058 -1.428058 1.345172
2 1 0 1 -2.594664 2.348608 2.348608 -7.291880
2 0 2 0 -19.531167 -10.881433 -10.881433 2.231699
2 0 1 1 0.728476 5.320587 5.320587 -9.912697
2 0 0 2 -17.282392 -54.491682 -54.491682 91.700972
Line search:
step= 1.00 grad=-9.4D-06 hess= 3.4D-06 energy= -225.359292 mode=downhill
new step= 1.37 predicted energy= -225.359292
--------
Step 30
--------
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 -1.31733909 -0.05139874 0.03546274
2 C 6.0000 0.06277702 0.01977331 0.11229029
3 O 8.0000 0.66949188 -0.09028674 1.15985799
4 N 7.0000 0.69556870 0.22893707 -1.10167910
5 H 1.0000 -1.77523249 0.04297780 0.92694117
6 H 1.0000 -1.78145340 0.40352645 -0.73309890
7 H 1.0000 0.23339970 -0.06842604 -1.94468894
8 H 1.0000 1.68475794 0.04427964 -1.07564651
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7270434858
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4881612497 2.0058914679 -0.6375972747
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3708.8
Time prior to 1st pass: 3708.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592928261 -3.49D+02 7.06D-06 1.95D-06 3719.9
d= 0,ls=0.0,diis 2 -225.3592930248 -1.99D-07 2.66D-06 3.04D-07 3730.9
Total DFT energy = -225.359293024754
One electron energy = -551.338175721458
Coulomb energy = 231.636987410950
Exchange-Corr. energy = -29.385148200088
Nuclear repulsion energy = 123.727043485843
Numeric. integr. density = 31.999999507840
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030682D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055291D+00
MO Center= 3.2D-01, -2.7D-02, 5.6D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405808 3 O s 35 0.272354 2 C s
68 0.253573 3 O s
Vector 6 Occ=2.000000D+00 E=-9.304736D-01
MO Center= -1.1D-01, 5.0D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298303 1 N s 93 0.297381 4 N s
64 -0.278964 3 O s 68 -0.196102 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910370D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357796 1 N s 93 -0.358652 4 N s
10 0.181736 1 N s 97 -0.182023 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221021D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320252 2 C s 7 0.192985 1 N px
Vector 9 Occ=2.000000D+00 E=-5.595831D-01
MO Center= -3.1D-01, 8.4D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209814 4 N pz 36 0.173952 2 C px
7 -0.159600 1 N px 128 0.155382 6 H s
138 -0.151639 7 H s
Vector 10 Occ=2.000000D+00 E=-5.468396D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206693 1 N pz 94 0.169348 4 N px
Vector 11 Occ=2.000000D+00 E=-4.787940D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236928 4 N px 9 -0.183391 1 N pz
118 -0.174591 5 H s 148 0.175361 8 H s
90 0.164698 4 N px 7 0.153519 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351207D-01
MO Center= 6.9D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246978 2 C py 66 0.193677 3 O py
33 0.166289 2 C py 70 0.159684 3 O py
95 0.159694 4 N py 8 0.153395 1 N py
Vector 13 Occ=2.000000D+00 E=-4.255906D-01
MO Center= 5.6D-01, -7.3D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310384 3 O s 67 0.284366 3 O pz
64 0.227937 3 O s 63 0.203646 3 O pz
38 -0.190345 2 C pz 71 0.183598 3 O pz
65 0.166184 3 O px
Vector 14 Occ=2.000000D+00 E=-2.913788D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302961 4 N py 99 0.276969 4 N py
8 -0.271465 1 N py 12 -0.246639 1 N py
91 0.205388 4 N py 4 -0.183894 1 N py
Vector 15 Occ=2.000000D+00 E=-2.891292D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299147 3 O py 70 0.261045 3 O py
62 0.204535 3 O py 8 -0.180576 1 N py
65 0.167373 3 O px 12 -0.162387 1 N py
69 0.151365 3 O px
Vector 16 Occ=2.000000D+00 E=-2.709711D-01
MO Center= 4.1D-01, -4.1D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309671 3 O px 69 0.276989 3 O px
61 0.214081 3 O px 67 -0.192507 3 O pz
71 -0.172138 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.509608D-02
MO Center= -8.8D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838058 6 H s 140 -0.841124 7 H s
43 0.826932 2 C s 101 0.405936 4 N s
14 0.402443 1 N s 120 -0.331452 5 H s
150 -0.329357 8 H s 10 0.292142 1 N s
97 0.291104 4 N s 139 -0.262105 7 H s
Vector 18 Occ=0.000000D+00 E= 2.261667D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.131602 5 H s 140 -1.116343 7 H s
150 -1.120891 8 H s 130 1.108602 6 H s
44 1.036703 2 C px 46 -0.597302 2 C pz
15 0.466317 1 N px 104 -0.404707 4 N pz
139 -0.261517 7 H s 129 0.259453 6 H s
Vector 19 Occ=0.000000D+00 E= 2.172614D-02
MO Center= -2.6D-01, 9.0D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.651050 8 H s 120 1.623307 5 H s
130 -1.467167 6 H s 140 -1.457310 7 H s
43 1.131602 2 C s 14 -0.731659 1 N s
101 -0.726248 4 N s 17 -0.523513 1 N pz
39 0.473334 2 C s 104 -0.459724 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.070840D-02
MO Center= -4.0D-02, 3.2D-02, 8.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.306410 5 H s 150 -1.262271 8 H s
130 -0.911107 6 H s 140 0.877668 7 H s
41 0.551972 2 C py 17 -0.494701 1 N pz
129 -0.416792 6 H s 139 0.413751 7 H s
14 0.391952 1 N s 101 -0.391864 4 N s
Vector 21 Occ=0.000000D+00 E= 4.537100D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.578744 7 H s 130 2.565621 6 H s
150 1.861339 8 H s 120 -1.839435 5 H s
102 -0.742596 4 N px 17 0.689725 1 N pz
14 -0.623895 1 N s 101 0.622219 4 N s
119 -0.378852 5 H s 149 0.374443 8 H s
Vector 22 Occ=0.000000D+00 E= 6.551719D-02
MO Center= 7.4D-02, -2.2D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.942797 2 C s 14 -2.377785 1 N s
72 -2.366471 3 O s 101 -2.363818 4 N s
120 -1.163041 5 H s 150 -1.141257 8 H s
39 0.887979 2 C s 10 0.532499 1 N s
97 0.535009 4 N s 140 -0.532560 7 H s
Vector 23 Occ=0.000000D+00 E= 6.914940D-02
MO Center= 2.5D-02, 7.1D-02, 5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.980175 2 C py 104 -0.638224 4 N pz
15 0.583338 1 N px 150 -0.585836 8 H s
101 -0.582674 4 N s 120 0.545293 5 H s
74 -0.518615 3 O py 44 0.489098 2 C px
14 0.474659 1 N s 16 -0.473107 1 N py
Vector 24 Occ=0.000000D+00 E= 8.848033D-02
MO Center= 3.5D-01, -3.4D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.188296 2 C s 46 -4.699009 2 C pz
101 -3.766510 4 N s 14 -3.741068 1 N s
44 -2.700339 2 C px 72 1.965124 3 O s
130 -1.871645 6 H s 140 -1.878498 7 H s
102 1.266133 4 N px 15 -1.095549 1 N px
Vector 25 Occ=0.000000D+00 E= 1.137410D-01
MO Center= 9.6D-02, -6.3D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.042506 2 C px 14 5.866430 1 N s
101 -5.652505 4 N s 46 -3.958725 2 C pz
150 -3.658641 8 H s 120 3.564443 5 H s
104 -0.938302 4 N pz 15 0.920571 1 N px
73 -0.757975 3 O px 129 -0.723559 6 H s
Vector 26 Occ=0.000000D+00 E= 1.148002D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.337632 2 C s 149 -1.793109 8 H s
119 -1.747446 5 H s 43 1.546093 2 C s
72 -1.352279 3 O s 10 1.207452 1 N s
97 1.199227 4 N s 102 1.122658 4 N px
130 1.035115 6 H s 139 -1.035766 7 H s
Vector 27 Occ=0.000000D+00 E= 1.240583D-01
MO Center= -2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.086870 4 N s 14 2.841226 1 N s
43 -1.991080 2 C s 39 -1.505425 2 C s
103 -1.459441 4 N py 16 1.439663 1 N py
46 1.184135 2 C pz 139 -0.809686 7 H s
129 -0.759347 6 H s 120 -0.752097 5 H s
Vector 28 Occ=0.000000D+00 E= 1.338799D-01
MO Center= -3.9D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.740735 1 N pz 44 2.613519 2 C px
104 -2.071462 4 N pz 102 -1.874881 4 N px
46 -1.616203 2 C pz 140 -1.491879 7 H s
130 1.446839 6 H s 129 1.439267 6 H s
139 -1.441958 7 H s 119 -1.194905 5 H s
Vector 29 Occ=0.000000D+00 E= 1.352506D-01
MO Center= -5.2D-01, 1.2D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.864441 2 C s 39 2.457606 2 C s
15 -2.003576 1 N px 101 1.979509 4 N s
14 1.952158 1 N s 104 -1.871968 4 N pz
120 -1.726487 5 H s 150 -1.720588 8 H s
46 1.257664 2 C pz 10 -1.131592 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472324D-01
MO Center= -5.7D-01, 1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.828820 4 N px 15 2.193147 1 N px
130 2.115204 6 H s 140 -2.087904 7 H s
17 -2.040841 1 N pz 101 1.750348 4 N s
14 -1.691269 1 N s 44 -1.664962 2 C px
119 1.110445 5 H s 149 -1.100488 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568190D-01
MO Center= -3.4D-01, 9.2D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.231337 5 H s 150 2.211483 8 H s
130 -2.002765 6 H s 140 -1.971727 7 H s
72 1.309646 3 O s 17 -1.145882 1 N pz
104 -1.082720 4 N pz 149 -0.937007 8 H s
119 -0.915997 5 H s 10 0.897482 1 N s
Vector 32 Occ=0.000000D+00 E= 1.728678D-01
MO Center= -3.5D-01, 9.8D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.016442 6 H s 140 3.023729 7 H s
150 -2.798005 8 H s 120 2.769895 5 H s
102 1.625677 4 N px 17 -1.501640 1 N pz
14 1.164543 1 N s 101 -1.155702 4 N s
139 -0.909692 7 H s 129 0.883310 6 H s
Vector 33 Occ=0.000000D+00 E= 1.927683D-01
MO Center= -1.1D-01, 4.7D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.662543 4 N s 14 5.604703 1 N s
139 3.688075 7 H s 129 -3.637521 6 H s
16 2.660839 1 N py 102 2.670706 4 N px
17 -2.637373 1 N pz 45 -2.325907 2 C py
103 2.284378 4 N py 140 1.415292 7 H s
Vector 34 Occ=0.000000D+00 E= 2.036998D-01
MO Center= -1.8D-01, 7.8D-02, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.075650 2 C s 17 -3.510386 1 N pz
129 -3.210459 6 H s 139 -3.184933 7 H s
104 -2.754909 4 N pz 102 -2.570376 4 N px
149 2.383100 8 H s 119 2.314732 5 H s
39 1.663659 2 C s 101 -1.451174 4 N s
Vector 35 Occ=0.000000D+00 E= 2.137655D-01
MO Center= -1.7D-01, 4.5D-02, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.256820 5 H s 149 -4.166346 8 H s
102 3.372496 4 N px 17 -3.193538 1 N pz
14 -2.474347 1 N s 101 2.232690 4 N s
120 1.395965 5 H s 150 -1.395161 8 H s
15 1.218368 1 N px 97 1.092008 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412030D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.848056 2 C s 101 -13.288223 4 N s
14 -13.206551 1 N s 39 5.776615 2 C s
46 -3.304582 2 C pz 129 2.740382 6 H s
139 2.713349 7 H s 15 -2.168605 1 N px
149 1.940999 8 H s 44 -1.899083 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488841D-01
MO Center= 1.1D-01, 9.5D-03, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.192128 1 N s 101 -10.063559 4 N s
44 5.137164 2 C px 15 4.424607 1 N px
104 -3.874053 4 N pz 46 -2.841337 2 C pz
120 2.243631 5 H s 150 -2.228421 8 H s
10 -2.161689 1 N s 102 2.155480 4 N px
Vector 38 Occ=0.000000D+00 E= 2.614510D-01
MO Center= 7.3D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.456699 2 C s 72 -4.892013 3 O s
43 4.026333 2 C s 75 4.016399 3 O pz
46 -3.567727 2 C pz 17 2.626411 1 N pz
73 2.345675 3 O px 102 1.998281 4 N px
101 -1.957124 4 N s 44 -1.926342 2 C px
Vector 39 Occ=0.000000D+00 E= 2.837170D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626400 2 C py 74 -2.408559 3 O py
17 -1.605252 1 N pz 102 1.471333 4 N px
119 1.082727 5 H s 149 -1.036597 8 H s
103 -0.872684 4 N py 101 -0.813709 4 N s
140 0.791337 7 H s 130 -0.781171 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900502D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.936626 1 N s 101 4.944222 4 N s
39 -4.828315 2 C s 46 1.904917 2 C pz
97 1.603917 4 N s 10 1.587741 1 N s
149 -1.412519 8 H s 129 -1.381222 6 H s
119 -1.332747 5 H s 139 -1.324358 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227404D-01
MO Center= 5.4D-01, -4.7D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.241455 1 N s 101 -10.476474 4 N s
44 8.289819 2 C px 46 -4.401805 2 C pz
73 -2.700041 3 O px 150 -2.572405 8 H s
120 2.472600 5 H s 40 2.322593 2 C px
119 -2.311008 5 H s 149 2.097669 8 H s
Vector 42 Occ=0.000000D+00 E= 3.240580D-01
MO Center= 3.3D-01, -5.3D-02, 7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.355258 3 O s 101 -6.918122 4 N s
43 5.937975 2 C s 14 -5.701916 1 N s
46 -4.518438 2 C pz 44 -2.011407 2 C px
104 -1.981773 4 N pz 149 1.959443 8 H s
68 -1.899962 3 O s 130 -1.757127 6 H s
Vector 43 Occ=0.000000D+00 E= 3.894412D-01
MO Center= -4.9D-02, 3.8D-02, -8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.179769 4 N s 14 2.135296 1 N s
44 1.984577 2 C px 129 -1.369380 6 H s
139 1.372979 7 H s 46 -1.174998 2 C pz
40 -1.112352 2 C px 100 0.962673 4 N pz
140 -0.899460 7 H s 130 0.890820 6 H s
Vector 44 Occ=0.000000D+00 E= 4.205789D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.209526 3 O s 42 -3.173919 2 C pz
119 -2.574851 5 H s 149 -2.570208 8 H s
46 -2.266271 2 C pz 14 -2.042458 1 N s
101 -2.024664 4 N s 129 1.999180 6 H s
139 1.983329 7 H s 40 -1.835213 2 C px
Vector 45 Occ=0.000000D+00 E= 4.926366D-01
MO Center= -9.7D-01, 1.7D-01, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.496918 2 C s 129 -3.265155 6 H s
15 -2.497139 1 N px 139 2.368234 7 H s
44 -2.355672 2 C px 43 1.872906 2 C s
40 -1.852608 2 C px 119 -1.699396 5 H s
104 1.431664 4 N pz 14 -1.421274 1 N s
Vector 46 Occ=0.000000D+00 E= 4.939615D-01
MO Center= 3.2D-01, 3.1D-03, -8.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.161480 2 C s 43 5.569810 2 C s
35 -3.574449 2 C s 101 -3.085388 4 N s
14 -2.764595 1 N s 72 -2.508851 3 O s
104 -2.266487 4 N pz 139 -2.190174 7 H s
56 -1.981134 2 C dyy 58 -1.924101 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.406573D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.072875 2 C s 14 -9.484424 1 N s
101 -9.401743 4 N s 43 8.048141 2 C s
10 -4.619146 1 N s 35 -4.585845 2 C s
97 -4.557700 4 N s 149 3.226430 8 H s
119 3.168891 5 H s 42 -2.863596 2 C pz
center of mass
--------------
x = 0.03474412 y = 0.05366750 z = 0.06674677
moments of inertia (a.u.)
------------------
164.348581496007 -5.186742753548 5.516477643954
-5.186742753548 330.515940261588 19.418562075346
5.516477643954 19.418562075346 173.525524622962
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.766777 -0.139308 -0.139308 -0.488161
1 0 1 0 0.136050 -0.934921 -0.934921 2.005891
1 0 0 1 -1.324424 -0.343413 -0.343413 -0.637597
2 2 0 0 -14.637664 -57.959557 -57.959557 101.281450
2 1 1 0 -1.510507 -1.426624 -1.426624 1.342741
2 1 0 1 -2.594761 2.349209 2.349209 -7.293179
2 0 2 0 -19.530252 -10.879764 -10.879764 2.229276
2 0 1 1 0.727136 5.315296 5.315296 -9.903456
2 0 0 2 -17.282909 -54.490322 -54.490322 91.697735
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489410 -0.097130 0.067015 -0.000211 0.000337 0.000201
2 C 0.118631 0.037366 0.212198 0.000405 -0.000172 0.000824
3 O 1.265156 -0.170617 2.191814 -0.000229 -0.000047 -0.000294
4 N 1.314434 0.432628 -2.081872 -0.000181 -0.000155 -0.000196
5 H -3.354703 0.081216 1.751665 -0.000059 0.000188 0.000353
6 H -3.366459 0.762554 -1.385356 -0.000022 -0.000570 -0.000581
7 H 0.441061 -0.129306 -3.674929 0.000107 0.000553 -0.000122
8 H 3.183731 0.083676 -2.032677 0.000189 -0.000135 -0.000186
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.12 |
----------------------------------------
| WALL | 0.04 | 33.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -225.35929302 -7.3D-06 0.00082 0.00033 0.00099 0.00202 3774.2
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3770.5
Time prior to 1st pass: 3770.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592961259 -3.49D+02 2.24D-05 1.89D-05 3781.5
d= 0,ls=0.0,diis 2 -225.3592984795 -2.35D-06 7.02D-06 1.27D-06 3792.5
d= 0,ls=0.0,diis 3 -225.3592983403 1.39D-07 5.13D-06 2.89D-06 3803.6
Total DFT energy = -225.359298340345
One electron energy = -551.316615096619
Coulomb energy = 231.624344776475
Exchange-Corr. energy = -29.384197903765
Nuclear repulsion energy = 123.717169883564
Numeric. integr. density = 31.999999323253
Total iterative time = 33.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030687D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055136D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405480 3 O s 35 0.272499 2 C s
68 0.253400 3 O s
Vector 6 Occ=2.000000D+00 E=-9.304523D-01
MO Center= -1.1D-01, 5.0D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298313 1 N s 93 0.297031 4 N s
64 -0.279534 3 O s 68 -0.196481 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911043D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357655 1 N s 93 -0.358806 4 N s
10 0.181617 1 N s 97 -0.182013 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221482D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320014 2 C s 7 0.193020 1 N px
Vector 9 Occ=2.000000D+00 E=-5.594177D-01
MO Center= -3.2D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209674 4 N pz 36 0.173922 2 C px
7 -0.159711 1 N px 128 0.155539 6 H s
138 -0.151344 7 H s
Vector 10 Occ=2.000000D+00 E=-5.467554D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206324 1 N pz 94 0.169039 4 N px
Vector 11 Occ=2.000000D+00 E=-4.788917D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237107 4 N px 9 -0.183417 1 N pz
118 -0.174497 5 H s 148 0.175340 8 H s
90 0.164823 4 N px 7 0.153504 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351170D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246951 2 C py 66 0.193386 3 O py
33 0.166257 2 C py 70 0.159460 3 O py
95 0.159800 4 N py 8 0.153475 1 N py
Vector 13 Occ=2.000000D+00 E=-4.254693D-01
MO Center= 5.6D-01, -7.3D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310271 3 O s 67 0.284289 3 O pz
64 0.227805 3 O s 63 0.203569 3 O pz
38 -0.190336 2 C pz 71 0.183590 3 O pz
65 0.166182 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915180D-01
MO Center= -2.3D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302320 4 N py 99 0.276291 4 N py
8 -0.272058 1 N py 12 -0.247129 1 N py
91 0.204964 4 N py 4 -0.184304 1 N py
Vector 15 Occ=2.000000D+00 E=-2.891440D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299581 3 O py 70 0.261435 3 O py
62 0.204837 3 O py 8 -0.179373 1 N py
65 0.166953 3 O px 12 -0.161268 1 N py
69 0.151008 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708607D-01
MO Center= 4.1D-01, -4.1D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309936 3 O px 69 0.277262 3 O px
61 0.214268 3 O px 67 -0.192710 3 O pz
71 -0.172345 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.513716D-02
MO Center= -8.8D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838188 6 H s 140 -0.841121 7 H s
43 0.827240 2 C s 101 0.405075 4 N s
14 0.401655 1 N s 120 -0.330875 5 H s
150 -0.328606 8 H s 10 0.292214 1 N s
97 0.291149 4 N s 139 -0.262315 7 H s
Vector 18 Occ=0.000000D+00 E= 2.186986D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.126849 5 H s 140 -1.117838 7 H s
150 -1.116208 8 H s 130 1.110279 6 H s
44 1.034395 2 C px 46 -0.595775 2 C pz
15 0.465864 1 N px 104 -0.404738 4 N pz
139 -0.262801 7 H s 129 0.260643 6 H s
Vector 19 Occ=0.000000D+00 E= 2.172997D-02
MO Center= -2.6D-01, 8.9D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.650018 8 H s 120 1.624895 5 H s
130 -1.467095 6 H s 140 -1.455888 7 H s
43 1.133069 2 C s 14 -0.733428 1 N s
101 -0.728643 4 N s 17 -0.522287 1 N pz
39 0.475060 2 C s 104 -0.458355 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.054494D-02
MO Center= -3.7D-02, 3.3D-02, 6.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.312456 5 H s 150 -1.272097 8 H s
130 -0.907605 6 H s 140 0.875702 7 H s
41 0.550270 2 C py 17 -0.495217 1 N pz
129 -0.416785 6 H s 139 0.413862 7 H s
14 0.396938 1 N s 101 -0.397176 4 N s
Vector 21 Occ=0.000000D+00 E= 4.536127D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.571763 7 H s 130 2.557911 6 H s
150 1.857589 8 H s 120 -1.836614 5 H s
102 -0.739762 4 N px 17 0.686590 1 N pz
14 -0.621880 1 N s 101 0.619044 4 N s
119 -0.377940 5 H s 149 0.373476 8 H s
Vector 22 Occ=0.000000D+00 E= 6.549203D-02
MO Center= 7.2D-02, -1.7D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.949990 2 C s 14 -2.381596 1 N s
72 -2.363210 3 O s 101 -2.369269 4 N s
120 -1.161040 5 H s 150 -1.141388 8 H s
39 0.887847 2 C s 140 -0.535177 7 H s
10 0.531909 1 N s 97 0.533966 4 N s
Vector 23 Occ=0.000000D+00 E= 6.913217D-02
MO Center= 2.4D-02, 6.6D-02, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.980685 2 C py 104 -0.638533 4 N pz
15 0.585828 1 N px 150 -0.587425 8 H s
101 -0.574550 4 N s 120 0.551086 5 H s
74 -0.517679 3 O py 44 0.485981 2 C px
14 0.475518 1 N s 16 -0.472773 1 N py
Vector 24 Occ=0.000000D+00 E= 8.849251D-02
MO Center= 3.5D-01, -3.4D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.183976 2 C s 46 -4.699990 2 C pz
101 -3.763597 4 N s 14 -3.739243 1 N s
44 -2.700786 2 C px 72 1.967471 3 O s
130 -1.872585 6 H s 140 -1.879584 7 H s
102 1.266178 4 N px 15 -1.095676 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136879D-01
MO Center= 9.3D-02, -3.2D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.030495 2 C px 14 5.862611 1 N s
101 -5.652690 4 N s 46 -3.952363 2 C pz
150 -3.653292 8 H s 120 3.557175 5 H s
104 -0.932759 4 N pz 15 0.917965 1 N px
73 -0.757374 3 O px 129 -0.732392 6 H s
Vector 26 Occ=0.000000D+00 E= 1.147599D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.329578 2 C s 149 -1.793368 8 H s
119 -1.746696 5 H s 43 1.546955 2 C s
72 -1.356177 3 O s 10 1.206893 1 N s
97 1.198612 4 N s 102 1.122138 4 N px
130 1.039822 6 H s 139 -1.039350 7 H s
Vector 27 Occ=0.000000D+00 E= 1.239752D-01
MO Center= -2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.086756 4 N s 14 2.852444 1 N s
43 -1.996826 2 C s 39 -1.516513 2 C s
103 -1.459850 4 N py 16 1.438517 1 N py
46 1.177943 2 C pz 139 -0.804042 7 H s
129 -0.756453 6 H s 120 -0.747458 5 H s
Vector 28 Occ=0.000000D+00 E= 1.338031D-01
MO Center= -4.0D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.737820 1 N pz 44 2.634049 2 C px
104 -2.060017 4 N pz 102 -1.871727 4 N px
46 -1.639990 2 C pz 140 -1.484015 7 H s
130 1.452848 6 H s 129 1.438737 6 H s
139 -1.436038 7 H s 119 -1.184357 5 H s
Vector 29 Occ=0.000000D+00 E= 1.352670D-01
MO Center= -5.1D-01, 1.2D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.873020 2 C s 39 2.468635 2 C s
15 -1.999453 1 N px 101 1.967030 4 N s
14 1.949670 1 N s 104 -1.885731 4 N pz
120 -1.722997 5 H s 150 -1.724953 8 H s
46 1.241082 2 C pz 10 -1.124297 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471940D-01
MO Center= -5.7D-01, 1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.833151 4 N px 15 2.185069 1 N px
130 2.113354 6 H s 140 -2.089397 7 H s
17 -2.049746 1 N pz 101 1.760437 4 N s
14 -1.699863 1 N s 44 -1.685318 2 C px
119 1.115161 5 H s 149 -1.106531 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568075D-01
MO Center= -3.3D-01, 9.1D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.230654 5 H s 150 2.208762 8 H s
130 -1.998862 6 H s 140 -1.965734 7 H s
72 1.303500 3 O s 17 -1.133447 1 N pz
104 -1.075539 4 N pz 149 -0.945215 8 H s
119 -0.925481 5 H s 97 0.904303 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727691D-01
MO Center= -3.5D-01, 9.8D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.998731 6 H s 140 3.006296 7 H s
150 -2.805719 8 H s 120 2.777137 5 H s
102 1.619953 4 N px 17 -1.490943 1 N pz
14 1.141967 1 N s 101 -1.136627 4 N s
139 -0.930474 7 H s 129 0.901981 6 H s
Vector 33 Occ=0.000000D+00 E= 1.926344D-01
MO Center= -1.0D-01, 4.8D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.651574 4 N s 14 5.599808 1 N s
139 3.671049 7 H s 129 -3.616141 6 H s
16 2.671646 1 N py 102 2.671971 4 N px
17 -2.627550 1 N pz 45 -2.334845 2 C py
103 2.296627 4 N py 140 1.426038 7 H s
Vector 34 Occ=0.000000D+00 E= 2.034943D-01
MO Center= -1.9D-01, 8.0D-02, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.081715 2 C s 17 -3.509351 1 N pz
129 -3.214280 6 H s 139 -3.176577 7 H s
104 -2.755658 4 N pz 102 -2.575294 4 N px
149 2.388610 8 H s 119 2.302548 5 H s
39 1.642154 2 C s 101 -1.465615 4 N s
Vector 35 Occ=0.000000D+00 E= 2.138643D-01
MO Center= -1.7D-01, 4.2D-02, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.266674 5 H s 149 -4.162784 8 H s
102 3.354222 4 N px 17 -3.196527 1 N pz
14 -2.521614 1 N s 101 2.268956 4 N s
120 1.391135 5 H s 150 -1.387370 8 H s
15 1.204513 1 N px 97 1.091607 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412043D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.853262 2 C s 14 -13.213385 1 N s
101 -13.274955 4 N s 39 5.788037 2 C s
46 -3.300851 2 C pz 129 2.738038 6 H s
139 2.715051 7 H s 15 -2.172519 1 N px
149 1.942116 8 H s 44 -1.905969 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488553D-01
MO Center= 1.1D-01, 1.1D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.182099 1 N s 101 -10.086887 4 N s
44 5.139616 2 C px 15 4.425647 1 N px
104 -3.870802 4 N pz 46 -2.848756 2 C pz
120 2.247580 5 H s 150 -2.233819 8 H s
102 2.171689 4 N px 10 -2.159384 1 N s
Vector 38 Occ=0.000000D+00 E= 2.613450D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.453488 2 C s 72 -4.890945 3 O s
75 4.014515 3 O pz 43 3.977215 2 C s
46 -3.547653 2 C pz 17 2.611129 1 N pz
73 2.344624 3 O px 102 1.980399 4 N px
44 -1.916859 2 C px 101 -1.918943 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837405D-01
MO Center= 5.8D-01, -7.5D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626244 2 C py 74 -2.408061 3 O py
17 -1.605639 1 N pz 102 1.470973 4 N px
119 1.081020 5 H s 149 -1.037270 8 H s
103 -0.870982 4 N py 101 -0.812745 4 N s
140 0.792747 7 H s 130 -0.781336 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900555D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.930570 1 N s 101 4.940600 4 N s
39 -4.822678 2 C s 46 1.888458 2 C pz
97 1.607044 4 N s 10 1.590786 1 N s
149 -1.411329 8 H s 129 -1.379014 6 H s
119 -1.332988 5 H s 139 -1.326566 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227617D-01
MO Center= 5.5D-01, -4.4D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.307915 1 N s 101 -10.397012 4 N s
44 8.314620 2 C px 46 -4.348719 2 C pz
73 -2.690454 3 O px 150 -2.575687 8 H s
120 2.458003 5 H s 119 -2.336468 5 H s
40 2.323834 2 C px 149 2.081551 8 H s
Vector 42 Occ=0.000000D+00 E= 3.239944D-01
MO Center= 3.1D-01, -5.6D-02, 7.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.333459 3 O s 101 -7.068350 4 N s
43 5.960884 2 C s 14 -5.595737 1 N s
46 -4.587386 2 C pz 104 -1.979656 4 N pz
149 1.982014 8 H s 44 -1.924577 2 C px
68 -1.902089 3 O s 130 -1.765268 6 H s
Vector 43 Occ=0.000000D+00 E= 3.894324D-01
MO Center= -5.0D-02, 3.9D-02, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.167510 4 N s 14 2.127525 1 N s
44 1.984938 2 C px 129 -1.361208 6 H s
139 1.360914 7 H s 46 -1.171255 2 C pz
40 -1.109283 2 C px 100 0.961287 4 N pz
140 -0.900160 7 H s 130 0.893290 6 H s
Vector 44 Occ=0.000000D+00 E= 4.205104D-01
MO Center= 6.7D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.210540 3 O s 42 -3.166425 2 C pz
119 -2.573067 5 H s 149 -2.568681 8 H s
46 -2.264736 2 C pz 14 -2.035808 1 N s
101 -2.017384 4 N s 129 1.995514 6 H s
139 1.979434 7 H s 40 -1.832124 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924255D-01
MO Center= -9.4D-01, 1.7D-01, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.159238 2 C s 129 -3.264900 6 H s
15 -2.466456 1 N px 139 2.422939 7 H s
44 -2.372450 2 C px 40 -1.867961 2 C px
43 1.734859 2 C s 119 -1.683130 5 H s
104 1.483156 4 N pz 14 -1.365467 1 N s
Vector 46 Occ=0.000000D+00 E= 4.937985D-01
MO Center= 2.8D-01, 8.1D-03, -8.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.256187 2 C s 43 5.628126 2 C s
35 -3.603226 2 C s 101 -3.118014 4 N s
14 -2.812504 1 N s 72 -2.497910 3 O s
104 -2.238732 4 N pz 139 -2.142410 7 H s
56 -1.996473 2 C dyy 58 -1.941565 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.405183D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.056194 2 C s 14 -9.467007 1 N s
101 -9.397761 4 N s 43 8.031910 2 C s
10 -4.615649 1 N s 35 -4.581098 2 C s
97 -4.557237 4 N s 149 3.227788 8 H s
119 3.169772 5 H s 42 -2.857478 2 C pz
center of mass
--------------
x = 0.03482339 y = 0.05388598 z = 0.06667365
moments of inertia (a.u.)
------------------
164.366364732056 -5.218319485988 5.497885904445
-5.218319485988 330.518808513704 19.439636631240
5.497885904445 19.439636631240 173.548604194755
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.766793 -0.140435 -0.140435 -0.485924
1 0 1 0 0.135492 -0.938214 -0.938214 2.011920
1 0 0 1 -1.323346 -0.341881 -0.341881 -0.639584
2 2 0 0 -14.637604 -57.959948 -57.959948 101.282292
2 1 1 0 -1.511507 -1.434581 -1.434581 1.357654
2 1 0 1 -2.597659 2.342392 2.342392 -7.282443
2 0 2 0 -19.527450 -10.885428 -10.885428 2.243406
2 0 1 1 0.729031 5.320719 5.320719 -9.912408
2 0 0 2 -17.289038 -54.491618 -54.491618 91.694197
Line search:
step= 1.00 grad=-7.5D-06 hess= 2.2D-06 energy= -225.359298 mode=downhill
new step= 1.72 predicted energy= -225.359299
--------
Step 31
--------
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 -1.31723822 -0.05179957 0.03530179
2 C 6.0000 0.06258084 0.02020001 0.11192675
3 O 8.0000 0.66976384 -0.09019464 1.15996546
4 N 7.0000 0.69565396 0.22979079 -1.10164247
5 H 1.0000 -1.77510673 0.04047364 0.92640939
6 H 1.0000 -1.78143646 0.40762626 -0.73255869
7 H 1.0000 0.23321361 -0.07254245 -1.94469523
8 H 1.0000 1.68453940 0.04582871 -1.07526825
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7100000900
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4843069097 2.0162764498 -0.6410203282
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3804.2
Time prior to 1st pass: 3804.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3592988569 -3.49D+02 1.64D-05 1.00D-05 3815.2
d= 0,ls=0.0,diis 2 -225.3593001233 -1.27D-06 6.90D-06 5.17D-07 3826.4
d= 0,ls=0.0,diis 3 -225.3593000605 6.28D-08 3.97D-06 1.32D-06 3837.5
Total DFT energy = -225.359300060494
One electron energy = -551.303126036188
Coulomb energy = 231.617361735371
Exchange-Corr. energy = -29.383535849693
Nuclear repulsion energy = 123.710000090016
Numeric. integr. density = 31.999999191835
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030686D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055053D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405363 3 O s 35 0.272553 2 C s
68 0.253355 3 O s
Vector 6 Occ=2.000000D+00 E=-9.304166D-01
MO Center= -1.1D-01, 5.0D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298359 1 N s 93 0.296817 4 N s
64 -0.279838 3 O s 68 -0.196687 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911110D-01
MO Center= -2.6D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357543 1 N s 93 -0.358906 4 N s
10 0.181533 1 N s 97 -0.182007 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221488D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319864 2 C s 7 0.193030 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592590D-01
MO Center= -3.2D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209554 4 N pz 36 0.173905 2 C px
7 -0.159792 1 N px 128 0.155648 6 H s
138 -0.151114 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466633D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206032 1 N pz 94 0.168804 4 N px
Vector 11 Occ=2.000000D+00 E=-4.789303D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237227 4 N px 9 -0.183440 1 N pz
148 0.175330 8 H s 118 -0.174435 5 H s
90 0.164907 4 N px 7 0.153466 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351099D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246930 2 C py 66 0.193267 3 O py
33 0.166233 2 C py 70 0.159370 3 O py
95 0.159822 4 N py 8 0.153473 1 N py
Vector 13 Occ=2.000000D+00 E=-4.254371D-01
MO Center= 5.6D-01, -7.3D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310107 3 O s 67 0.284227 3 O pz
64 0.227645 3 O s 63 0.203509 3 O pz
38 -0.190338 2 C pz 71 0.183574 3 O pz
65 0.166189 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915786D-01
MO Center= -2.3D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302187 4 N py 99 0.276124 4 N py
8 -0.272015 1 N py 12 -0.247070 1 N py
91 0.204882 4 N py 4 -0.184276 1 N py
Vector 15 Occ=2.000000D+00 E=-2.891850D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299711 3 O py 70 0.261555 3 O py
62 0.204931 3 O py 8 -0.179138 1 N py
65 0.166890 3 O px 12 -0.161034 1 N py
69 0.150944 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708246D-01
MO Center= 4.1D-01, -4.1D-02, 7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309965 3 O px 69 0.277302 3 O px
61 0.214291 3 O px 67 -0.192792 3 O pz
71 -0.172432 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.515284D-02
MO Center= -8.9D-01, 1.9D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838219 6 H s 140 -0.841054 7 H s
43 0.827502 2 C s 101 0.404485 4 N s
14 0.401110 1 N s 120 -0.330665 5 H s
150 -0.328271 8 H s 10 0.292215 1 N s
97 0.291133 4 N s 139 -0.262376 7 H s
Vector 18 Occ=0.000000D+00 E= 2.139674D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.123707 5 H s 140 -1.118633 7 H s
130 1.111209 6 H s 150 -1.113123 8 H s
44 1.032774 2 C px 46 -0.594697 2 C pz
15 0.465607 1 N px 104 -0.404773 4 N pz
139 -0.263666 7 H s 129 0.261440 6 H s
Vector 19 Occ=0.000000D+00 E= 2.173650D-02
MO Center= -2.6D-01, 8.9D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.649214 8 H s 120 1.626004 5 H s
130 -1.467148 6 H s 140 -1.454982 7 H s
43 1.134234 2 C s 14 -0.734658 1 N s
101 -0.730333 4 N s 17 -0.521544 1 N pz
39 0.476157 2 C s 104 -0.457390 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.042902D-02
MO Center= -3.5D-02, 3.3D-02, 5.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.316583 5 H s 150 -1.278975 8 H s
130 -0.904867 6 H s 140 0.874100 7 H s
41 0.549110 2 C py 17 -0.495491 1 N pz
129 -0.416640 6 H s 139 0.413802 7 H s
14 0.400272 1 N s 101 -0.400700 4 N s
Vector 21 Occ=0.000000D+00 E= 4.535950D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.567070 7 H s 130 2.552685 6 H s
150 1.854671 8 H s 120 -1.834386 5 H s
102 -0.737703 4 N px 17 0.684409 1 N pz
14 -0.619971 1 N s 101 0.616251 4 N s
119 -0.377252 5 H s 149 0.372757 8 H s
Vector 22 Occ=0.000000D+00 E= 6.547301D-02
MO Center= 7.1D-02, -1.3D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.953130 2 C s 14 -2.383127 1 N s
72 -2.361417 3 O s 101 -2.372022 4 N s
120 -1.159907 5 H s 150 -1.141879 8 H s
39 0.887846 2 C s 140 -0.536275 7 H s
10 0.531420 1 N s 97 0.533133 4 N s
Vector 23 Occ=0.000000D+00 E= 6.912221D-02
MO Center= 2.4D-02, 6.3D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.981259 2 C py 104 -0.638566 4 N pz
15 0.587585 1 N px 150 -0.588516 8 H s
101 -0.568480 4 N s 120 0.555262 5 H s
74 -0.516937 3 O py 44 0.483523 2 C px
14 0.476091 1 N s 16 -0.472637 1 N py
Vector 24 Occ=0.000000D+00 E= 8.849853D-02
MO Center= 3.5D-01, -3.4D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.183386 2 C s 46 -4.700906 2 C pz
101 -3.762800 4 N s 14 -3.739263 1 N s
44 -2.701250 2 C px 72 1.968551 3 O s
130 -1.873521 6 H s 140 -1.880611 7 H s
102 1.266110 4 N px 15 -1.095747 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136484D-01
MO Center= 9.2D-02, -1.3D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.022481 2 C px 14 5.860021 1 N s
101 -5.654540 4 N s 46 -3.948398 2 C pz
150 -3.649152 8 H s 120 3.553223 5 H s
104 -0.928629 4 N pz 15 0.916739 1 N px
73 -0.757119 3 O px 129 -0.737504 6 H s
Vector 26 Occ=0.000000D+00 E= 1.147489D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.324142 2 C s 149 -1.793451 8 H s
119 -1.746932 5 H s 43 1.547810 2 C s
72 -1.358674 3 O s 10 1.206640 1 N s
97 1.198345 4 N s 102 1.122128 4 N px
130 1.042600 6 H s 139 -1.041317 7 H s
Vector 27 Occ=0.000000D+00 E= 1.239238D-01
MO Center= -2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.086442 4 N s 14 2.860637 1 N s
43 -2.000579 2 C s 39 -1.524432 2 C s
103 -1.460175 4 N py 16 1.437757 1 N py
46 1.173250 2 C pz 139 -0.800188 7 H s
129 -0.754737 6 H s 120 -0.743936 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337565D-01
MO Center= -4.1D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.734917 1 N pz 44 2.649025 2 C px
104 -2.052998 4 N pz 102 -1.868469 4 N px
46 -1.656075 2 C pz 140 -1.478774 7 H s
130 1.456747 6 H s 129 1.437770 6 H s
139 -1.431817 7 H s 119 -1.176785 5 H s
Vector 29 Occ=0.000000D+00 E= 1.352896D-01
MO Center= -5.0D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.878945 2 C s 39 2.476372 2 C s
15 -1.996873 1 N px 101 1.958274 4 N s
14 1.947725 1 N s 104 -1.894277 4 N pz
120 -1.720765 5 H s 150 -1.728007 8 H s
46 1.229682 2 C pz 10 -1.119651 1 N s
Vector 30 Occ=0.000000D+00 E= 1.471746D-01
MO Center= -5.7D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.836698 4 N px 15 2.179322 1 N px
130 2.111193 6 H s 140 -2.089669 7 H s
17 -2.056573 1 N pz 101 1.766845 4 N s
14 -1.705187 1 N s 44 -1.698990 2 C px
119 1.118430 5 H s 149 -1.110798 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568079D-01
MO Center= -3.3D-01, 9.1D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.230067 5 H s 150 2.206710 8 H s
130 -1.996353 6 H s 140 -1.961734 7 H s
72 1.299110 3 O s 17 -1.124975 1 N pz
104 -1.070849 4 N pz 149 -0.950709 8 H s
119 -0.931909 5 H s 97 0.905926 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727123D-01
MO Center= -3.5D-01, 9.7D-02, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.986610 6 H s 140 2.994347 7 H s
150 -2.810592 8 H s 120 2.781728 5 H s
102 1.615593 4 N px 17 -1.483438 1 N pz
14 1.126200 1 N s 101 -1.123373 4 N s
139 -0.944750 7 H s 129 0.914732 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925459D-01
MO Center= -1.0D-01, 4.9D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.643038 4 N s 14 5.595749 1 N s
139 3.659041 7 H s 129 -3.600895 6 H s
16 2.679180 1 N py 102 2.672969 4 N px
17 -2.620440 1 N pz 45 -2.341033 2 C py
103 2.305225 4 N py 140 1.433141 7 H s
Vector 34 Occ=0.000000D+00 E= 2.033520D-01
MO Center= -1.9D-01, 8.2D-02, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.088988 2 C s 17 -3.508423 1 N pz
129 -3.216506 6 H s 139 -3.169891 7 H s
104 -2.755940 4 N pz 102 -2.577971 4 N px
149 2.392513 8 H s 119 2.294386 5 H s
39 1.628317 2 C s 101 -1.478043 4 N s
Vector 35 Occ=0.000000D+00 E= 2.139426D-01
MO Center= -1.8D-01, 4.0D-02, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.273522 5 H s 149 -4.160359 8 H s
102 3.340946 4 N px 17 -3.198287 1 N pz
14 -2.556735 1 N s 101 2.296152 4 N s
120 1.387444 5 H s 150 -1.381627 8 H s
15 1.194131 1 N px 97 1.091089 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412123D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.854574 2 C s 14 -13.216427 1 N s
101 -13.263898 4 N s 39 5.794320 2 C s
46 -3.296719 2 C pz 129 2.736358 6 H s
139 2.716260 7 H s 15 -2.175233 1 N px
149 1.942543 8 H s 44 -1.910006 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488383D-01
MO Center= 1.1D-01, 1.2D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.173283 1 N s 101 -10.101509 4 N s
44 5.140401 2 C px 15 4.426455 1 N px
104 -3.868327 4 N pz 46 -2.853375 2 C pz
120 2.250311 5 H s 150 -2.237547 8 H s
102 2.183633 4 N px 10 -2.158148 1 N s
Vector 38 Occ=0.000000D+00 E= 2.612582D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.452888 2 C s 72 -4.889535 3 O s
75 4.013038 3 O pz 43 3.946308 2 C s
46 -3.534854 2 C pz 17 2.600575 1 N pz
73 2.343832 3 O px 102 1.968120 4 N px
44 -1.910913 2 C px 101 -1.895922 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837422D-01
MO Center= 5.8D-01, -7.5D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626337 2 C py 74 -2.407678 3 O py
17 -1.606101 1 N pz 102 1.471059 4 N px
119 1.079905 5 H s 149 -1.038046 8 H s
103 -0.869917 4 N py 101 -0.812179 4 N s
140 0.793715 7 H s 130 -0.781405 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900812D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.927972 1 N s 101 4.939897 4 N s
39 -4.818440 2 C s 46 1.876934 2 C pz
97 1.609209 4 N s 10 1.592936 1 N s
149 -1.411041 8 H s 129 -1.376947 6 H s
119 -1.333846 5 H s 139 -1.327783 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227698D-01
MO Center= 5.6D-01, -4.2D-02, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.362838 1 N s 101 -10.333056 4 N s
44 8.334900 2 C px 46 -4.305762 2 C pz
73 -2.682588 3 O px 150 -2.578789 8 H s
120 2.446616 5 H s 119 -2.356401 5 H s
40 2.324671 2 C px 149 2.067873 8 H s
Vector 42 Occ=0.000000D+00 E= 3.239425D-01
MO Center= 3.0D-01, -5.7D-02, 7.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.317239 3 O s 101 -7.187286 4 N s
43 5.977893 2 C s 14 -5.507764 1 N s
46 -4.641102 2 C pz 149 2.000089 8 H s
104 -1.979405 4 N pz 68 -1.902728 3 O s
44 -1.853320 2 C px 130 -1.771781 6 H s
Vector 43 Occ=0.000000D+00 E= 3.894342D-01
MO Center= -5.0D-02, 3.9D-02, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.156421 4 N s 14 2.119669 1 N s
44 1.983508 2 C px 129 -1.355164 6 H s
139 1.352073 7 H s 46 -1.167578 2 C pz
40 -1.107832 2 C px 100 0.960566 4 N pz
140 -0.900673 7 H s 130 0.895095 6 H s
Vector 44 Occ=0.000000D+00 E= 4.204617D-01
MO Center= 6.7D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.210659 3 O s 42 -3.160998 2 C pz
119 -2.571903 5 H s 149 -2.567718 8 H s
46 -2.262966 2 C pz 14 -2.029691 1 N s
101 -2.010840 4 N s 129 1.992865 6 H s
139 1.976601 7 H s 40 -1.829879 2 C px
Vector 45 Occ=0.000000D+00 E= 4.922889D-01
MO Center= -9.1D-01, 1.7D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.943249 2 C s 129 -3.263297 6 H s
15 -2.445719 1 N px 139 2.457089 7 H s
44 -2.382924 2 C px 40 -1.877263 2 C px
119 -1.671715 5 H s 43 1.646458 2 C s
104 1.515162 4 N pz 14 -1.330671 1 N s
Vector 46 Occ=0.000000D+00 E= 4.936953D-01
MO Center= 2.5D-01, 1.1D-02, -8.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.311576 2 C s 43 5.664943 2 C s
35 -3.620617 2 C s 101 -3.139905 4 N s
14 -2.843824 1 N s 72 -2.487182 3 O s
104 -2.221087 4 N pz 139 -2.111681 7 H s
56 -2.005655 2 C dyy 58 -1.952194 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.404382D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.044444 2 C s 14 -9.454345 1 N s
101 -9.394807 4 N s 43 8.020162 2 C s
10 -4.613199 1 N s 35 -4.577829 2 C s
97 -4.556809 4 N s 149 3.228808 8 H s
119 3.170522 5 H s 42 -2.852828 2 C pz
center of mass
--------------
x = 0.03488068 y = 0.05404386 z = 0.06662082
moments of inertia (a.u.)
------------------
164.379301606164 -5.241135912130 5.484449392178
-5.241135912130 330.520887559130 19.454858392545
5.484449392178 19.454858392545 173.565366856271
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.767335 -0.141514 -0.141514 -0.484307
1 0 1 0 0.135177 -0.940550 -0.940550 2.016276
1 0 0 1 -1.323469 -0.341224 -0.341224 -0.641020
2 2 0 0 -14.638043 -57.960472 -57.960472 101.282901
2 1 1 0 -1.512123 -1.440277 -1.440277 1.368431
2 1 0 1 -2.600265 2.337210 2.337210 -7.274685
2 0 2 0 -19.525493 -10.889592 -10.889592 2.253691
2 0 1 1 0.730422 5.324647 5.324647 -9.918872
2 0 0 2 -17.294557 -54.493100 -54.493100 91.691643
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489219 -0.097887 0.066711 0.000318 -0.000281 0.001778
2 C 0.118261 0.038172 0.211511 -0.000314 0.000016 -0.000250
3 O 1.265670 -0.170443 2.192017 0.000249 -0.000153 0.000445
4 N 1.314595 0.434242 -2.081802 0.000991 0.000190 0.001145
5 H -3.354465 0.076484 1.750660 0.000113 0.000126 -0.000121
6 H -3.366427 0.770302 -1.384335 -0.000580 0.000074 -0.001552
7 H 0.440710 -0.137085 -3.674941 -0.000573 0.000081 -0.001205
8 H 3.183318 0.086604 -2.031962 -0.000205 -0.000051 -0.000239
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.00 |
----------------------------------------
| WALL | 0.04 | 33.00 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -225.35930006 -7.0D-06 0.00178 0.00067 0.00258 0.00778 3880.8
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3877.0
Time prior to 1st pass: 3877.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593045472 -3.49D+02 1.57D-05 1.07D-05 3888.1
d= 0,ls=0.0,diis 2 -225.3593056512 -1.10D-06 4.15D-06 7.18D-07 3899.2
d= 0,ls=0.0,diis 3 -225.3593056590 -7.74D-09 2.19D-06 6.42D-07 3910.1
Total DFT energy = -225.359305658985
One electron energy = -551.326411640085
Coulomb energy = 231.628310725188
Exchange-Corr. energy = -29.384353268167
Nuclear repulsion energy = 123.723148524078
Numeric. integr. density = 31.999999176593
Total iterative time = 33.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030684D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055226D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405592 3 O s 35 0.272467 2 C s
68 0.253461 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305368D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298371 1 N s 93 0.297042 4 N s
64 -0.279373 3 O s 68 -0.196383 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911304D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357626 1 N s 93 -0.358799 4 N s
10 0.181620 1 N s 97 -0.182005 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221443D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320075 2 C s 7 0.193090 1 N px
Vector 9 Occ=2.000000D+00 E=-5.594901D-01
MO Center= -3.2D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209557 4 N pz 36 0.173777 2 C px
7 -0.159470 1 N px 128 0.155630 6 H s
138 -0.151306 7 H s
Vector 10 Occ=2.000000D+00 E=-5.467736D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206181 1 N pz 94 0.169185 4 N px
Vector 11 Occ=2.000000D+00 E=-4.787906D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237087 4 N px 9 -0.183231 1 N pz
118 -0.174457 5 H s 148 0.175261 8 H s
90 0.164799 4 N px 7 0.153798 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351651D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246989 2 C py 66 0.193570 3 O py
33 0.166285 2 C py 70 0.159601 3 O py
95 0.159708 4 N py 8 0.153319 1 N py
Vector 13 Occ=2.000000D+00 E=-4.255809D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310320 3 O s 67 0.284367 3 O pz
64 0.227833 3 O s 63 0.203628 3 O pz
38 -0.190228 2 C pz 71 0.183624 3 O pz
65 0.166130 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915359D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302343 4 N py 99 0.276270 4 N py
8 -0.271812 1 N py 12 -0.246869 1 N py
91 0.204988 4 N py 4 -0.184149 1 N py
Vector 15 Occ=2.000000D+00 E=-2.892856D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299374 3 O py 70 0.261227 3 O py
62 0.204695 3 O py 8 -0.179233 1 N py
65 0.167264 3 O px 12 -0.161042 1 N py
69 0.151263 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708947D-01
MO Center= 4.1D-01, -4.1D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309756 3 O px 69 0.277093 3 O px
61 0.214140 3 O px 67 -0.192584 3 O pz
71 -0.172236 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.507202D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.837995 6 H s 140 -0.841059 7 H s
43 0.828011 2 C s 101 0.404906 4 N s
14 0.401561 1 N s 120 -0.331936 5 H s
150 -0.329746 8 H s 10 0.291870 1 N s
97 0.290960 4 N s 139 -0.261682 7 H s
Vector 18 Occ=0.000000D+00 E= 2.203896D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.126989 5 H s 140 -1.117135 7 H s
150 -1.116463 8 H s 130 1.109954 6 H s
44 1.034235 2 C px 46 -0.595482 2 C pz
15 0.466164 1 N px 104 -0.404733 4 N pz
139 -0.262600 7 H s 129 0.260392 6 H s
Vector 19 Occ=0.000000D+00 E= 2.176319D-02
MO Center= -2.6D-01, 8.8D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.649451 8 H s 120 1.625692 5 H s
130 -1.469912 6 H s 140 -1.458390 7 H s
43 1.137977 2 C s 14 -0.734563 1 N s
101 -0.729870 4 N s 17 -0.522009 1 N pz
39 0.475840 2 C s 104 -0.457973 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.047220D-02
MO Center= -3.5D-02, 3.3D-02, 3.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.316251 5 H s 150 -1.279384 8 H s
130 -0.911191 6 H s 140 0.881232 7 H s
41 0.549221 2 C py 17 -0.497014 1 N pz
129 -0.417573 6 H s 139 0.414834 7 H s
14 0.402289 1 N s 101 -0.402550 4 N s
Vector 21 Occ=0.000000D+00 E= 4.539136D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.554918 6 H s 140 -2.567681 7 H s
150 1.851033 8 H s 120 -1.831450 5 H s
102 -0.737351 4 N px 17 0.684114 1 N pz
14 -0.617830 1 N s 101 0.614764 4 N s
119 -0.377140 5 H s 149 0.372904 8 H s
Vector 22 Occ=0.000000D+00 E= 6.547429D-02
MO Center= 7.3D-02, -1.4D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.948608 2 C s 14 -2.378701 1 N s
72 -2.365246 3 O s 101 -2.367854 4 N s
120 -1.160817 5 H s 150 -1.143251 8 H s
39 0.890400 2 C s 10 0.531963 1 N s
97 0.533763 4 N s 140 -0.533408 7 H s
Vector 23 Occ=0.000000D+00 E= 6.914172D-02
MO Center= 2.5D-02, 6.3D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.981282 2 C py 104 -0.636652 4 N pz
15 0.586233 1 N px 150 -0.587728 8 H s
101 -0.562437 4 N s 120 0.554301 5 H s
74 -0.517222 3 O py 44 0.478501 2 C px
14 0.470879 1 N s 16 -0.473007 1 N py
Vector 24 Occ=0.000000D+00 E= 8.849859D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.190773 2 C s 46 -4.701803 2 C pz
101 -3.766688 4 N s 14 -3.744436 1 N s
44 -2.702853 2 C px 72 1.967678 3 O s
130 -1.876963 6 H s 140 -1.883097 7 H s
102 1.264787 4 N px 15 -1.095911 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136795D-01
MO Center= 1.0D-01, -3.9D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.029336 2 C px 14 5.856017 1 N s
101 -5.671152 4 N s 46 -3.956434 2 C pz
150 -3.648739 8 H s 120 3.569186 5 H s
104 -0.929262 4 N pz 15 0.923027 1 N px
73 -0.760281 3 O px 129 -0.722119 6 H s
Vector 26 Occ=0.000000D+00 E= 1.148758D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.334810 2 C s 149 -1.796120 8 H s
119 -1.758636 5 H s 43 1.546579 2 C s
72 -1.354266 3 O s 10 1.206874 1 N s
97 1.199744 4 N s 102 1.129349 4 N px
130 1.033521 6 H s 139 -1.028824 7 H s
Vector 27 Occ=0.000000D+00 E= 1.239233D-01
MO Center= -2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.084759 4 N s 14 2.867333 1 N s
43 -1.991353 2 C s 39 -1.515496 2 C s
103 -1.460116 4 N py 16 1.438405 1 N py
46 1.171165 2 C pz 139 -0.802801 7 H s
129 -0.760571 6 H s 120 -0.743106 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337966D-01
MO Center= -4.1D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.729461 1 N pz 44 2.644055 2 C px
104 -2.057271 4 N pz 102 -1.861873 4 N px
46 -1.650567 2 C pz 140 -1.487434 7 H s
130 1.465212 6 H s 129 1.438514 6 H s
139 -1.433851 7 H s 119 -1.170827 5 H s
Vector 29 Occ=0.000000D+00 E= 1.353163D-01
MO Center= -5.1D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.878322 2 C s 39 2.474112 2 C s
15 -1.996551 1 N px 101 1.957746 4 N s
14 1.944174 1 N s 104 -1.893593 4 N pz
120 -1.720384 5 H s 150 -1.724750 8 H s
46 1.231409 2 C pz 10 -1.121838 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472312D-01
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.846723 4 N px 15 2.182042 1 N px
130 2.096187 6 H s 140 -2.078444 7 H s
17 -2.066627 1 N pz 101 1.750176 4 N s
14 -1.694358 1 N s 44 -1.688763 2 C px
119 1.116352 5 H s 149 -1.111668 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568386D-01
MO Center= -3.3D-01, 9.2D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.230498 5 H s 150 2.212777 8 H s
130 -2.005010 6 H s 140 -1.968384 7 H s
72 1.304382 3 O s 17 -1.131116 1 N pz
104 -1.075513 4 N pz 149 -0.938281 8 H s
119 -0.924184 5 H s 97 0.900033 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728199D-01
MO Center= -3.5D-01, 9.8D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.005909 6 H s 140 3.010867 7 H s
150 -2.798055 8 H s 120 2.771759 5 H s
102 1.612500 4 N px 17 -1.488659 1 N pz
14 1.150612 1 N s 101 -1.146332 4 N s
139 -0.926085 7 H s 129 0.896409 6 H s
Vector 33 Occ=0.000000D+00 E= 1.926466D-01
MO Center= -1.0D-01, 5.0D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.651271 4 N s 14 5.607031 1 N s
139 3.675653 7 H s 129 -3.618659 6 H s
16 2.677703 1 N py 102 2.673944 4 N px
17 -2.616587 1 N pz 45 -2.339992 2 C py
103 2.302750 4 N py 140 1.415332 7 H s
Vector 34 Occ=0.000000D+00 E= 2.034746D-01
MO Center= -1.9D-01, 7.9D-02, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.116017 2 C s 17 -3.507366 1 N pz
129 -3.224500 6 H s 139 -3.176212 7 H s
104 -2.754710 4 N pz 102 -2.564305 4 N px
149 2.381548 8 H s 119 2.298348 5 H s
39 1.646249 2 C s 101 -1.477728 4 N s
Vector 35 Occ=0.000000D+00 E= 2.139626D-01
MO Center= -1.7D-01, 4.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.267690 5 H s 149 -4.168069 8 H s
102 3.351194 4 N px 17 -3.200677 1 N pz
14 -2.560197 1 N s 101 2.318094 4 N s
120 1.388127 5 H s 150 -1.383888 8 H s
15 1.191479 1 N px 97 1.087414 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412284D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850541 2 C s 14 -13.219353 1 N s
101 -13.265999 4 N s 39 5.791585 2 C s
46 -3.298205 2 C pz 129 2.743652 6 H s
139 2.722965 7 H s 15 -2.173003 1 N px
149 1.938839 8 H s 44 -1.909806 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488822D-01
MO Center= 1.1D-01, 1.2D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.162362 1 N s 101 -10.090246 4 N s
44 5.137556 2 C px 15 4.431430 1 N px
104 -3.867089 4 N pz 46 -2.854070 2 C pz
120 2.254756 5 H s 150 -2.242992 8 H s
102 2.193476 4 N px 10 -2.164245 1 N s
Vector 38 Occ=0.000000D+00 E= 2.612470D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.454716 2 C s 72 -4.894750 3 O s
75 4.014816 3 O pz 43 3.942015 2 C s
46 -3.530421 2 C pz 17 2.602301 1 N pz
73 2.343708 3 O px 102 1.969086 4 N px
44 -1.916135 2 C px 101 -1.887144 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837242D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626046 2 C py 74 -2.407999 3 O py
17 -1.607352 1 N pz 102 1.474949 4 N px
119 1.079071 5 H s 149 -1.038363 8 H s
103 -0.868858 4 N py 101 -0.819824 4 N s
140 0.794714 7 H s 130 -0.784047 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900497D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.932336 1 N s 101 4.940180 4 N s
39 -4.816113 2 C s 46 1.877704 2 C pz
97 1.608340 4 N s 10 1.593553 1 N s
149 -1.413063 8 H s 129 -1.373409 6 H s
119 -1.340020 5 H s 139 -1.325100 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227193D-01
MO Center= 5.4D-01, -4.4D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.265882 1 N s 101 -10.445304 4 N s
44 8.302225 2 C px 46 -4.380160 2 C pz
73 -2.695098 3 O px 150 -2.569713 8 H s
120 2.463300 5 H s 40 2.321831 2 C px
119 -2.327940 5 H s 149 2.099627 8 H s
Vector 42 Occ=0.000000D+00 E= 3.239475D-01
MO Center= 3.2D-01, -5.4D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.329546 3 O s 101 -7.019550 4 N s
43 5.995216 2 C s 14 -5.686835 1 N s
46 -4.575087 2 C pz 44 -1.988174 2 C px
104 -1.971440 4 N pz 149 1.963417 8 H s
68 -1.901152 3 O s 130 -1.763058 6 H s
Vector 43 Occ=0.000000D+00 E= 3.892965D-01
MO Center= -4.9D-02, 3.9D-02, -8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.166586 4 N s 14 2.130319 1 N s
44 1.990578 2 C px 129 -1.355219 6 H s
139 1.353963 7 H s 46 -1.173582 2 C pz
40 -1.105678 2 C px 100 0.960520 4 N pz
140 -0.899597 7 H s 130 0.893487 6 H s
Vector 44 Occ=0.000000D+00 E= 4.206051D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.208211 3 O s 42 -3.164903 2 C pz
119 -2.573347 5 H s 149 -2.567426 8 H s
46 -2.259566 2 C pz 14 -2.033833 1 N s
101 -2.015444 4 N s 129 1.994035 6 H s
139 1.978741 7 H s 40 -1.831187 2 C px
Vector 45 Occ=0.000000D+00 E= 4.925408D-01
MO Center= -8.9D-01, 1.6D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.838118 2 C s 129 -3.247802 6 H s
139 2.473708 7 H s 15 -2.432263 1 N px
44 -2.377408 2 C px 40 -1.885423 2 C px
119 -1.673306 5 H s 43 1.601607 2 C s
104 1.533580 4 N pz 14 -1.299133 1 N s
Vector 46 Occ=0.000000D+00 E= 4.938620D-01
MO Center= 2.4D-01, 1.3D-02, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.402827 2 C s 43 5.697001 2 C s
35 -3.643124 2 C s 101 -3.152992 4 N s
14 -2.869495 1 N s 72 -2.524204 3 O s
104 -2.205625 4 N pz 139 -2.075676 7 H s
56 -2.017751 2 C dyy 58 -1.964660 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.404998D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.987515 2 C s 14 -9.451468 1 N s
101 -9.390216 4 N s 43 8.003941 2 C s
10 -4.621011 1 N s 35 -4.564951 2 C s
97 -4.566777 4 N s 149 3.236469 8 H s
119 3.183922 5 H s 42 -2.875089 2 C pz
center of mass
--------------
x = 0.03462877 y = 0.05413179 z = 0.06613377
moments of inertia (a.u.)
------------------
164.362659847046 -5.220248573317 5.478301047165
-5.220248573317 330.496982331074 19.412634859603
5.478301047165 19.412634859603 173.529889306542
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.766048 -0.137358 -0.137358 -0.491332
1 0 1 0 0.135004 -0.941878 -0.941878 2.018760
1 0 0 1 -1.321760 -0.333600 -0.333600 -0.654560
2 2 0 0 -14.637929 -57.954685 -57.954685 101.271442
2 1 1 0 -1.511181 -1.435035 -1.435035 1.358889
2 1 0 1 -2.600344 2.338565 2.338565 -7.277474
2 0 2 0 -19.522671 -10.884958 -10.884958 2.247244
2 0 1 1 0.727995 5.313415 5.313415 -9.898835
2 0 0 2 -17.293555 -54.488340 -54.488340 91.683125
Line search:
step= 1.00 grad=-8.4D-06 hess= 2.8D-06 energy= -225.359306 mode=downhill
new step= 1.49 predicted energy= -225.359306
--------
Step 32
--------
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 -1.31741249 -0.05137133 0.03452200
2 C 6.0000 0.06267790 0.02019728 0.11192982
3 O 8.0000 0.66943790 -0.08974735 1.15957901
4 N 7.0000 0.69520614 0.22916872 -1.10219038
5 H 1.0000 -1.77547161 0.03981093 0.92632087
6 H 1.0000 -1.78084861 0.40797937 -0.73131836
7 H 1.0000 0.23373863 -0.07266640 -1.94396659
8 H 1.0000 1.68464239 0.04601153 -1.07543762
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7295600968
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4947549299 2.0199697223 -0.6611572001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3910.7
Time prior to 1st pass: 3910.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593059986 -3.49D+02 7.78D-06 2.69D-06 3921.9
d= 0,ls=0.0,diis 2 -225.3593062645 -2.66D-07 3.42D-06 3.44D-07 3933.2
Total DFT energy = -225.359306264496
One electron energy = -551.341704917948
Coulomb energy = 231.638097408294
Exchange-Corr. energy = -29.385258851623
Nuclear repulsion energy = 123.729560096781
Numeric. integr. density = 31.999999168922
Total iterative time = 22.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030687D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055284D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405653 3 O s 35 0.272453 2 C s
68 0.253479 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305793D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298353 1 N s 93 0.297136 4 N s
64 -0.279174 3 O s 68 -0.196252 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911309D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357663 1 N s 93 -0.358738 4 N s
10 0.181661 1 N s 97 -0.182000 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221351D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320177 2 C s 7 0.193118 1 N px
Vector 9 Occ=2.000000D+00 E=-5.595997D-01
MO Center= -3.2D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209557 4 N pz 36 0.173719 2 C px
7 -0.159309 1 N px 128 0.155627 6 H s
138 -0.151407 7 H s
Vector 10 Occ=2.000000D+00 E=-5.468181D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206255 1 N pz 94 0.169373 4 N px
Vector 11 Occ=2.000000D+00 E=-4.787128D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237013 4 N px 9 -0.183123 1 N pz
118 -0.174470 5 H s 148 0.175228 8 H s
90 0.164742 4 N px 7 0.153963 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351776D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247029 2 C py 66 0.193683 3 O py
33 0.166319 2 C py 70 0.159688 3 O py
95 0.159660 4 N py 8 0.153254 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256084D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310468 3 O s 67 0.284431 3 O pz
64 0.227953 3 O s 63 0.203683 3 O pz
38 -0.190174 2 C pz 71 0.183651 3 O pz
65 0.166094 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915021D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302323 4 N py 99 0.276259 4 N py
8 -0.271835 1 N py 12 -0.246887 1 N py
91 0.204973 4 N py 4 -0.184170 1 N py
Vector 15 Occ=2.000000D+00 E=-2.892986D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299258 3 O py 70 0.261117 3 O py
62 0.204612 3 O py 8 -0.179106 1 N py
65 0.167357 3 O px 12 -0.160896 1 N py
69 0.151349 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708880D-01
MO Center= 4.1D-01, -4.1D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309704 3 O px 69 0.277046 3 O px
61 0.214100 3 O px 67 -0.192499 3 O pz
71 -0.172162 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.503485D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.837943 6 H s 140 -0.841113 7 H s
43 0.828319 2 C s 101 0.405098 4 N s
14 0.401774 1 N s 120 -0.332494 5 H s
150 -0.330399 8 H s 10 0.291721 1 N s
97 0.290890 4 N s 139 -0.261377 7 H s
Vector 18 Occ=0.000000D+00 E= 2.234886D-03
MO Center= -5.6D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.128522 5 H s 140 -1.116540 7 H s
150 -1.118029 8 H s 130 1.109479 6 H s
44 1.034989 2 C px 46 -0.595885 2 C pz
15 0.466429 1 N px 104 -0.404727 4 N pz
139 -0.262092 7 H s 129 0.259895 6 H s
Vector 19 Occ=0.000000D+00 E= 2.177723D-02
MO Center= -2.6D-01, 8.8D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.649620 8 H s 120 1.625633 5 H s
130 -1.471264 6 H s 140 -1.460040 7 H s
43 1.139747 2 C s 14 -0.734552 1 N s
101 -0.729689 4 N s 17 -0.522216 1 N pz
39 0.475725 2 C s 104 -0.458260 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.049844D-02
MO Center= -3.5D-02, 3.3D-02, 3.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.316426 5 H s 150 -1.279956 8 H s
130 -0.914782 6 H s 140 0.885243 7 H s
41 0.549178 2 C py 17 -0.497901 1 N pz
129 -0.418136 6 H s 139 0.415447 7 H s
14 0.403467 1 N s 101 -0.403630 4 N s
Vector 21 Occ=0.000000D+00 E= 4.540874D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.555779 6 H s 140 -2.567762 7 H s
150 1.849246 8 H s 120 -1.829992 5 H s
102 -0.737153 4 N px 17 0.683848 1 N pz
14 -0.616960 1 N s 101 0.614231 4 N s
119 -0.377088 5 H s 149 0.372976 8 H s
Vector 22 Occ=0.000000D+00 E= 6.547743D-02
MO Center= 7.4D-02, -1.5D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.947275 2 C s 14 -2.377071 1 N s
72 -2.366933 3 O s 101 -2.366328 4 N s
120 -1.161150 5 H s 150 -1.143792 8 H s
39 0.891608 2 C s 10 0.532254 1 N s
97 0.534099 4 N s 140 -0.532291 7 H s
Vector 23 Occ=0.000000D+00 E= 6.915579D-02
MO Center= 2.5D-02, 6.3D-02, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.981312 2 C py 104 -0.635763 4 N pz
15 0.585571 1 N px 150 -0.587252 8 H s
101 -0.559540 4 N s 120 0.553744 5 H s
74 -0.517435 3 O py 44 0.476163 2 C px
16 -0.473239 1 N py 14 0.468421 1 N s
Vector 24 Occ=0.000000D+00 E= 8.850203D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.193502 2 C s 46 -4.702221 2 C pz
101 -3.768167 4 N s 14 -3.746526 1 N s
44 -2.703616 2 C px 72 1.967506 3 O s
130 -1.878551 6 H s 140 -1.884224 7 H s
102 1.264205 4 N px 15 -1.096002 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136971D-01
MO Center= 1.1D-01, -5.0D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.032178 2 C px 14 5.854120 1 N s
101 -5.678040 4 N s 46 -3.959840 2 C pz
150 -3.648772 8 H s 120 3.575856 5 H s
15 0.925448 1 N px 104 -0.929637 4 N pz
73 -0.761638 3 O px 129 -0.715532 6 H s
Vector 26 Occ=0.000000D+00 E= 1.149351D-01
MO Center= -6.7D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.339681 2 C s 149 -1.797561 8 H s
119 -1.763816 5 H s 43 1.545835 2 C s
72 -1.352183 3 O s 10 1.206888 1 N s
97 1.200294 4 N s 102 1.132522 4 N px
130 1.029280 6 H s 139 -1.023271 7 H s
Vector 27 Occ=0.000000D+00 E= 1.239240D-01
MO Center= -2.8D-01, 1.0D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.084145 4 N s 14 2.870739 1 N s
43 -1.987101 2 C s 39 -1.511254 2 C s
103 -1.460072 4 N py 16 1.438708 1 N py
46 1.170283 2 C pz 139 -0.803973 7 H s
129 -0.763278 6 H s 120 -0.742718 5 H s
Vector 28 Occ=0.000000D+00 E= 1.338169D-01
MO Center= -4.1D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.726912 1 N pz 44 2.641522 2 C px
104 -2.059275 4 N pz 102 -1.858768 4 N px
46 -1.647944 2 C pz 140 -1.491733 7 H s
130 1.469499 6 H s 129 1.438985 6 H s
139 -1.434874 7 H s 119 -1.167907 5 H s
Vector 29 Occ=0.000000D+00 E= 1.353282D-01
MO Center= -5.1D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.878359 2 C s 39 2.473121 2 C s
15 -1.996406 1 N px 101 1.957178 4 N s
14 1.942259 1 N s 104 -1.893433 4 N pz
120 -1.720062 5 H s 150 -1.723116 8 H s
46 1.232158 2 C pz 10 -1.122784 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472583D-01
MO Center= -5.6D-01, 1.3D-01, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.851542 4 N px 15 2.183311 1 N px
130 2.089106 6 H s 17 -2.071481 1 N pz
140 -2.073190 7 H s 101 1.742237 4 N s
14 -1.689199 1 N s 44 -1.684056 2 C px
119 1.115453 5 H s 149 -1.112168 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568565D-01
MO Center= -3.3D-01, 9.2D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.230762 5 H s 150 2.215781 8 H s
130 -2.009067 6 H s 140 -1.971548 7 H s
72 1.306954 3 O s 17 -1.134031 1 N pz
104 -1.077668 4 N pz 149 -0.932330 8 H s
119 -0.920490 5 H s 97 0.897288 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728724D-01
MO Center= -3.5D-01, 9.8D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.014981 6 H s 140 3.018584 7 H s
150 -2.792137 8 H s 120 2.767095 5 H s
102 1.611288 4 N px 17 -1.491330 1 N pz
14 1.162471 1 N s 101 -1.157494 4 N s
139 -0.917050 7 H s 129 0.887517 6 H s
Vector 33 Occ=0.000000D+00 E= 1.926964D-01
MO Center= -1.0D-01, 5.0D-02, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.655655 4 N s 14 5.612930 1 N s
139 3.683660 7 H s 129 -3.627234 6 H s
16 2.676949 1 N py 102 2.674224 4 N px
17 -2.614470 1 N pz 45 -2.339443 2 C py
103 2.301548 4 N py 140 1.406724 7 H s
Vector 34 Occ=0.000000D+00 E= 2.035359D-01
MO Center= -1.9D-01, 7.8D-02, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.128301 2 C s 17 -3.507037 1 N pz
129 -3.228587 6 H s 139 -3.179491 7 H s
104 -2.754140 4 N pz 102 -2.557697 4 N px
149 2.376053 8 H s 119 2.300289 5 H s
39 1.654477 2 C s 101 -1.476906 4 N s
Vector 35 Occ=0.000000D+00 E= 2.139739D-01
MO Center= -1.7D-01, 4.4D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.264866 5 H s 149 -4.171911 8 H s
102 3.356378 4 N px 17 -3.201908 1 N pz
14 -2.561338 1 N s 101 2.328338 4 N s
120 1.388399 5 H s 150 -1.384933 8 H s
15 1.190303 1 N px 97 1.085623 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412376D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.849301 2 C s 14 -13.221799 1 N s
101 -13.267514 4 N s 39 5.791042 2 C s
46 -3.299387 2 C pz 129 2.747250 6 H s
139 2.726292 7 H s 15 -2.171986 1 N px
149 1.937252 8 H s 44 -1.910156 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489060D-01
MO Center= 1.1D-01, 1.2D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.157328 1 N s 101 -10.085645 4 N s
44 5.136444 2 C px 15 4.433772 1 N px
104 -3.866519 4 N pz 46 -2.854684 2 C pz
120 2.256914 5 H s 150 -2.245694 8 H s
102 2.198212 4 N px 10 -2.167098 1 N s
Vector 38 Occ=0.000000D+00 E= 2.612489D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455292 2 C s 72 -4.897499 3 O s
75 4.015737 3 O pz 43 3.938454 2 C s
46 -3.527749 2 C pz 17 2.602978 1 N pz
73 2.343671 3 O px 102 1.969321 4 N px
44 -1.918445 2 C px 101 -1.881618 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837261D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.625819 2 C py 74 -2.408160 3 O py
17 -1.607863 1 N pz 102 1.476706 4 N px
119 1.078579 5 H s 149 -1.038437 8 H s
103 -0.868308 4 N py 101 -0.823282 4 N s
140 0.795199 7 H s 130 -0.785319 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900393D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.933417 1 N s 101 4.939346 4 N s
39 -4.814578 2 C s 46 1.877781 2 C pz
97 1.608024 4 N s 10 1.593956 1 N s
149 -1.413906 8 H s 129 -1.371502 6 H s
119 -1.342862 5 H s 139 -1.323613 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227007D-01
MO Center= 5.3D-01, -4.5D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.219204 1 N s 101 -10.495492 4 N s
44 8.285945 2 C px 46 -4.413970 2 C pz
73 -2.700613 3 O px 150 -2.565207 8 H s
120 2.470685 5 H s 40 2.320307 2 C px
119 -2.314541 5 H s 149 2.114015 8 H s
Vector 42 Occ=0.000000D+00 E= 3.239583D-01
MO Center= 3.3D-01, -5.3D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.334276 3 O s 101 -6.941017 4 N s
43 6.002394 2 C s 14 -5.768489 1 N s
46 -4.544207 2 C pz 44 -2.050260 2 C px
104 -1.967550 4 N pz 149 1.946215 8 H s
68 -1.900314 3 O s 130 -1.758861 6 H s
Vector 43 Occ=0.000000D+00 E= 3.892390D-01
MO Center= -4.9D-02, 3.9D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.172242 4 N s 14 2.136219 1 N s
44 1.994533 2 C px 129 -1.355324 6 H s
139 1.354954 7 H s 46 -1.176781 2 C pz
40 -1.104385 2 C px 100 0.960434 4 N pz
140 -0.899065 7 H s 130 0.892710 6 H s
Vector 44 Occ=0.000000D+00 E= 4.206825D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.207106 3 O s 42 -3.166811 2 C pz
119 -2.574007 5 H s 149 -2.567250 8 H s
46 -2.258142 2 C pz 14 -2.036357 1 N s
101 -2.018204 4 N s 129 1.994663 6 H s
139 1.979849 7 H s 40 -1.831838 2 C px
Vector 45 Occ=0.000000D+00 E= 4.926602D-01
MO Center= -8.8D-01, 1.6D-01, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.772892 2 C s 129 -3.239950 6 H s
139 2.483692 7 H s 15 -2.424372 1 N px
44 -2.374894 2 C px 40 -1.889724 2 C px
119 -1.673730 5 H s 43 1.573837 2 C s
104 1.544680 4 N pz 14 -1.280674 1 N s
Vector 46 Occ=0.000000D+00 E= 4.939429D-01
MO Center= 2.3D-01, 1.3D-02, -7.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.450266 2 C s 43 5.713815 2 C s
35 -3.654851 2 C s 101 -3.159457 4 N s
14 -2.882895 1 N s 72 -2.542935 3 O s
104 -2.196547 4 N pz 139 -2.055914 7 H s
56 -2.024064 2 C dyy 58 -1.971227 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.405278D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.960072 2 C s 14 -9.450179 1 N s
101 -9.388067 4 N s 43 7.996337 2 C s
10 -4.624738 1 N s 35 -4.558738 2 C s
97 -4.571537 4 N s 149 3.240121 8 H s
119 3.190390 5 H s 42 -2.885899 2 C pz
center of mass
--------------
x = 0.03450602 y = 0.05417464 z = 0.06589645
moments of inertia (a.u.)
------------------
164.354573948622 -5.210072620226 5.475300477926
-5.210072620226 330.485347652829 19.392060954138
5.475300477926 19.392060954138 173.512619293189
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.765170 -0.135208 -0.135208 -0.494755
1 0 1 0 0.134873 -0.942548 -0.942548 2.019970
1 0 0 1 -1.320492 -0.329667 -0.329667 -0.661157
2 2 0 0 -14.638474 -57.952168 -57.952168 101.265862
2 1 1 0 -1.510601 -1.432420 -1.432420 1.354240
2 1 0 1 -2.599992 2.339417 2.339417 -7.278827
2 0 2 0 -19.521835 -10.882973 -10.882973 2.244111
2 0 1 1 0.726702 5.307887 5.307887 -9.889072
2 0 0 2 -17.293234 -54.486110 -54.486110 91.678986
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489549 -0.097078 0.065237 -0.000236 0.000470 -0.000139
2 C 0.118444 0.038167 0.211517 0.000246 -0.000102 0.000542
3 O 1.265054 -0.169598 2.191287 -0.000113 -0.000063 -0.000140
4 N 1.313749 0.433066 -2.082838 -0.000198 -0.000190 -0.000163
5 H -3.355155 0.075232 1.750493 -0.000106 0.000169 0.000349
6 H -3.365316 0.770969 -1.381991 0.000148 -0.000684 -0.000241
7 H 0.441702 -0.137320 -3.673564 0.000120 0.000527 -0.000031
8 H 3.183513 0.086949 -2.032282 0.000139 -0.000128 -0.000177
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.90 |
----------------------------------------
| WALL | 0.04 | 32.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -225.35930626 -6.2D-06 0.00068 0.00028 0.00092 0.00234 3976.5
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 3972.8
Time prior to 1st pass: 3972.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593087244 -3.49D+02 2.24D-05 1.89D-05 3983.9
d= 0,ls=0.0,diis 2 -225.3593108059 -2.08D-06 1.37D-05 2.92D-06 3994.9
d= 0,ls=0.0,diis 3 -225.3593104042 4.02D-07 8.14D-06 7.63D-06 4006.1
Total DFT energy = -225.359310404151
One electron energy = -551.322769599625
Coulomb energy = 231.626529568939
Exchange-Corr. energy = -29.384003155705
Nuclear repulsion energy = 123.720932782240
Numeric. integr. density = 31.999998986764
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030684D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055252D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405633 3 O s 35 0.272481 2 C s
68 0.253490 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305232D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298377 1 N s 93 0.297053 4 N s
64 -0.279366 3 O s 68 -0.196381 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911067D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357618 1 N s 93 -0.358768 4 N s
10 0.181594 1 N s 97 -0.181945 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221003D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319973 2 C s 7 0.193093 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593544D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209640 4 N pz 36 0.173742 2 C px
7 -0.159424 1 N px 128 0.155465 6 H s
138 -0.151404 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466655D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206147 1 N pz 94 0.168969 4 N px
Vector 11 Occ=2.000000D+00 E=-4.787438D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237177 4 N px 9 -0.183177 1 N pz
118 -0.174369 5 H s 148 0.175221 8 H s
90 0.164856 4 N px 7 0.153841 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351847D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246986 2 C py 66 0.193628 3 O py
33 0.166283 2 C py 70 0.159645 3 O py
95 0.159623 4 N py 8 0.153191 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256051D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310259 3 O s 67 0.284374 3 O pz
64 0.227747 3 O s 63 0.203630 3 O pz
38 -0.190158 2 C pz 71 0.183626 3 O pz
65 0.166083 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915723D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302513 4 N py 99 0.276390 4 N py
8 -0.271281 1 N py 12 -0.246376 1 N py
91 0.205119 4 N py 4 -0.183792 1 N py
Vector 15 Occ=2.000000D+00 E=-2.893866D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299300 3 O py 70 0.261148 3 O py
62 0.204646 3 O py 8 -0.179507 1 N py
65 0.167280 3 O px 12 -0.161236 1 N py
69 0.151253 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708698D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309704 3 O px 69 0.277050 3 O px
61 0.214103 3 O px 67 -0.192533 3 O pz
71 -0.172202 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.506992D-02
MO Center= -8.8D-01, 1.9D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838284 6 H s 140 -0.840794 7 H s
43 0.828490 2 C s 101 0.404149 4 N s
14 0.401147 1 N s 120 -0.331946 5 H s
150 -0.329660 8 H s 10 0.291872 1 N s
97 0.290806 4 N s 139 -0.261473 7 H s
Vector 18 Occ=0.000000D+00 E= 2.166119D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.123276 5 H s 140 -1.117900 7 H s
130 1.111120 6 H s 150 -1.113994 8 H s
44 1.032532 2 C px 46 -0.594310 2 C pz
15 0.465962 1 N px 104 -0.404723 4 N pz
139 -0.263290 7 H s 129 0.261278 6 H s
Vector 19 Occ=0.000000D+00 E= 2.178428D-02
MO Center= -2.6D-01, 8.8D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.647851 8 H s 120 1.627824 5 H s
130 -1.470273 6 H s 140 -1.458755 7 H s
43 1.140669 2 C s 14 -0.736106 1 N s
101 -0.731967 4 N s 17 -0.521185 1 N pz
39 0.477250 2 C s 104 -0.457042 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.036013D-02
MO Center= -3.3D-02, 3.3D-02, 1.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.323363 5 H s 150 -1.290414 8 H s
130 -0.911514 6 H s 140 0.885241 7 H s
41 0.547371 2 C py 17 -0.498574 1 N pz
129 -0.418160 6 H s 139 0.415660 7 H s
14 0.408692 1 N s 101 -0.408095 4 N s
Vector 21 Occ=0.000000D+00 E= 4.540806D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.560265 7 H s 130 2.547334 6 H s
150 1.845217 8 H s 120 -1.826217 5 H s
102 -0.734286 4 N px 17 0.680298 1 N pz
14 -0.613592 1 N s 101 0.611242 4 N s
119 -0.375999 5 H s 149 0.372080 8 H s
Vector 22 Occ=0.000000D+00 E= 6.545417D-02
MO Center= 7.2D-02, -1.4D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.951580 2 C s 14 -2.380124 1 N s
72 -2.364625 3 O s 101 -2.369374 4 N s
120 -1.160828 5 H s 150 -1.143348 8 H s
39 0.891769 2 C s 140 -0.534687 7 H s
10 0.531132 1 N s 97 0.532932 4 N s
Vector 23 Occ=0.000000D+00 E= 6.914262D-02
MO Center= 2.4D-02, 6.3D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.982029 2 C py 104 -0.636440 4 N pz
15 0.587523 1 N px 150 -0.590161 8 H s
101 -0.555561 4 N s 120 0.557286 5 H s
74 -0.516589 3 O py 16 -0.473169 1 N py
44 0.473494 2 C px 14 0.466423 1 N s
Vector 24 Occ=0.000000D+00 E= 8.850698D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.191228 2 C s 46 -4.703260 2 C pz
101 -3.767123 4 N s 14 -3.745387 1 N s
44 -2.703492 2 C px 72 1.968868 3 O s
130 -1.878641 6 H s 140 -1.885471 7 H s
102 1.264048 4 N px 15 -1.095887 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136362D-01
MO Center= 1.0D-01, -1.5D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.019066 2 C px 14 5.852710 1 N s
101 -5.673125 4 N s 46 -3.951234 2 C pz
150 -3.645239 8 H s 120 3.564601 5 H s
15 0.920477 1 N px 104 -0.923873 4 N pz
73 -0.760072 3 O px 129 -0.728482 6 H s
Vector 26 Occ=0.000000D+00 E= 1.148961D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330319 2 C s 149 -1.799182 8 H s
119 -1.760020 5 H s 43 1.546533 2 C s
72 -1.356735 3 O s 10 1.206663 1 N s
97 1.199206 4 N s 102 1.131355 4 N px
130 1.036738 6 H s 139 -1.028668 7 H s
Vector 27 Occ=0.000000D+00 E= 1.238579D-01
MO Center= -2.8D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.086177 4 N s 14 2.879037 1 N s
43 -1.994008 2 C s 39 -1.523660 2 C s
103 -1.460455 4 N py 16 1.437474 1 N py
46 1.165339 2 C pz 139 -0.798907 7 H s
129 -0.759067 6 H s 120 -0.739215 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337450D-01
MO Center= -4.3D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.723221 1 N pz 44 2.663441 2 C px
104 -2.052126 4 N pz 102 -1.853712 4 N px
46 -1.668770 2 C pz 140 -1.484162 7 H s
130 1.471770 6 H s 129 1.436090 6 H s
139 -1.429534 7 H s 119 -1.159941 5 H s
Vector 29 Occ=0.000000D+00 E= 1.353525D-01
MO Center= -5.0D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.886699 2 C s 39 2.483368 2 C s
15 -1.994368 1 N px 14 1.939171 1 N s
101 1.944843 4 N s 104 -1.901769 4 N pz
150 -1.726682 8 H s 120 -1.716851 5 H s
46 1.217855 2 C pz 10 -1.117757 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472275D-01
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.853710 4 N px 15 2.175143 1 N px
130 2.090655 6 H s 17 -2.078452 1 N pz
140 -2.075032 7 H s 101 1.753948 4 N s
14 -1.697163 1 N s 44 -1.702531 2 C px
119 1.121753 5 H s 149 -1.115710 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568633D-01
MO Center= -3.3D-01, 9.1D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.232088 5 H s 150 2.210456 8 H s
130 -2.001504 6 H s 140 -1.967569 7 H s
72 1.300019 3 O s 17 -1.123481 1 N pz
104 -1.072567 4 N pz 149 -0.942946 8 H s
119 -0.928427 5 H s 97 0.900075 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727797D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.993817 6 H s 140 3.000522 7 H s
150 -2.801445 8 H s 120 2.774328 5 H s
102 1.608413 4 N px 17 -1.478727 1 N pz
14 1.136130 1 N s 101 -1.135596 4 N s
139 -0.938137 7 H s 129 0.908765 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925615D-01
MO Center= -1.0D-01, 5.0D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.645849 4 N s 14 5.603949 1 N s
139 3.663056 7 H s 129 -3.606379 6 H s
16 2.688007 1 N py 102 2.672006 4 N px
17 -2.609392 1 N pz 45 -2.347693 2 C py
103 2.313358 4 N py 140 1.417627 7 H s
Vector 34 Occ=0.000000D+00 E= 2.033235D-01
MO Center= -1.9D-01, 8.2D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.132312 2 C s 17 -3.501720 1 N pz
129 -3.225687 6 H s 139 -3.175466 7 H s
104 -2.755415 4 N pz 102 -2.567481 4 N px
149 2.383999 8 H s 119 2.286642 5 H s
39 1.632844 2 C s 101 -1.483310 4 N s
Vector 35 Occ=0.000000D+00 E= 2.140722D-01
MO Center= -1.8D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.275831 5 H s 149 -4.165740 8 H s
102 3.336745 4 N px 17 -3.204510 1 N pz
14 -2.607082 1 N s 101 2.358387 4 N s
120 1.383312 5 H s 150 -1.377449 8 H s
15 1.176604 1 N px 97 1.084840 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412544D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.852083 2 C s 14 -13.220158 1 N s
101 -13.259042 4 N s 39 5.800872 2 C s
46 -3.295657 2 C pz 129 2.742887 6 H s
139 2.726764 7 H s 15 -2.173562 1 N px
149 1.939451 8 H s 44 -1.913048 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488746D-01
MO Center= 1.1D-01, 1.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.153227 1 N s 101 -10.098710 4 N s
44 5.137456 2 C px 15 4.435489 1 N px
104 -3.862139 4 N pz 46 -2.859653 2 C pz
120 2.259771 5 H s 150 -2.249436 8 H s
102 2.211894 4 N px 10 -2.164838 1 N s
Vector 38 Occ=0.000000D+00 E= 2.611266D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.454742 2 C s 72 -4.898793 3 O s
75 4.014424 3 O pz 43 3.893907 2 C s
46 -3.507743 2 C pz 17 2.589008 1 N pz
73 2.343098 3 O px 102 1.951327 4 N px
44 -1.911352 2 C px 101 -1.842999 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837245D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626370 2 C py 74 -2.407953 3 O py
17 -1.606793 1 N pz 102 1.476594 4 N px
119 1.077509 5 H s 149 -1.038450 8 H s
103 -0.866791 4 N py 101 -0.826291 4 N s
140 0.795873 7 H s 130 -0.785263 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900711D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.926382 1 N s 101 4.937079 4 N s
39 -4.810232 2 C s 46 1.863233 2 C pz
97 1.610827 4 N s 10 1.596331 1 N s
149 -1.413359 8 H s 129 -1.369287 6 H s
119 -1.342569 5 H s 139 -1.325378 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227058D-01
MO Center= 5.4D-01, -4.5D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.236426 1 N s 101 -10.481378 4 N s
44 8.293402 2 C px 46 -4.403317 2 C pz
73 -2.698202 3 O px 150 -2.563510 8 H s
120 2.465123 5 H s 40 2.319878 2 C px
119 -2.325038 5 H s 149 2.115677 8 H s
Vector 42 Occ=0.000000D+00 E= 3.238817D-01
MO Center= 3.3D-01, -5.3D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.320492 3 O s 101 -6.995046 4 N s
43 6.028052 2 C s 14 -5.768467 1 N s
46 -4.572809 2 C pz 44 -2.040207 2 C px
104 -1.958457 4 N pz 149 1.948974 8 H s
68 -1.902072 3 O s 130 -1.759144 6 H s
Vector 43 Occ=0.000000D+00 E= 3.892518D-01
MO Center= -5.0D-02, 3.9D-02, -8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.160779 4 N s 14 2.123864 1 N s
44 1.992110 2 C px 129 -1.346334 6 H s
139 1.344063 7 H s 46 -1.174098 2 C pz
40 -1.103124 2 C px 100 0.959073 4 N pz
140 -0.900231 7 H s 130 0.894496 6 H s
Vector 44 Occ=0.000000D+00 E= 4.206403D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.207199 3 O s 42 -3.160755 2 C pz
119 -2.573076 5 H s 149 -2.565339 8 H s
46 -2.255377 2 C pz 14 -2.027810 1 N s
101 -2.011024 4 N s 129 1.992505 6 H s
139 1.975751 7 H s 40 -1.828737 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924324D-01
MO Center= -8.6D-01, 1.6D-01, -3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.581781 2 C s 129 -3.243736 6 H s
139 2.509578 7 H s 15 -2.405033 1 N px
44 -2.386267 2 C px 40 -1.896492 2 C px
119 -1.659357 5 H s 104 1.568967 4 N pz
43 1.496726 2 C s 149 1.268075 8 H s
Vector 46 Occ=0.000000D+00 E= 4.937942D-01
MO Center= 2.1D-01, 1.6D-02, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.478782 2 C s 43 5.742872 2 C s
35 -3.666060 2 C s 101 -3.179978 4 N s
14 -2.910307 1 N s 72 -2.519564 3 O s
104 -2.184015 4 N pz 56 -2.029694 2 C dyy
139 -2.035725 7 H s 58 -1.978644 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.404053D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.954476 2 C s 14 -9.432946 1 N s
101 -9.386067 4 N s 43 7.983566 2 C s
10 -4.622095 1 N s 35 -4.556879 2 C s
97 -4.566982 4 N s 149 3.242487 8 H s
119 3.187540 5 H s 42 -2.875376 2 C pz
center of mass
--------------
x = 0.03457772 y = 0.05435878 z = 0.06587176
moments of inertia (a.u.)
------------------
164.368966129503 -5.249906895795 5.468552020965
-5.249906895795 330.479012786123 19.411935561320
5.468552020965 19.411935561320 173.531039815220
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.765480 -0.136368 -0.136368 -0.492744
1 0 1 0 0.134363 -0.945353 -0.945353 2.025069
1 0 0 1 -1.320083 -0.329132 -0.329132 -0.661819
2 2 0 0 -14.639772 -57.952083 -57.952083 101.264394
2 1 1 0 -1.511946 -1.442367 -1.442367 1.372788
2 1 0 1 -2.602750 2.335213 2.335213 -7.273175
2 0 2 0 -19.519267 -10.888863 -10.888863 2.258458
2 0 1 1 0.728406 5.313052 5.313052 -9.897698
2 0 0 2 -17.300451 -54.487407 -54.487407 91.674363
Line search:
step= 1.00 grad=-7.2D-06 hess= 3.0D-06 energy= -225.359310 mode=accept
new step= 1.00 predicted energy= -225.359310
--------
Step 33
--------
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 -1.31734272 -0.05169470 0.03454346
2 C 6.0000 0.06261304 0.02034768 0.11179128
3 O 8.0000 0.66953192 -0.08963744 1.15959330
4 N 7.0000 0.69525807 0.22968826 -1.10217147
5 H 1.0000 -1.77529432 0.03842770 0.92605617
6 H 1.0000 -1.78096499 0.41034539 -0.73118464
7 H 1.0000 0.23362136 -0.07492323 -1.94399856
8 H 1.0000 1.68454788 0.04682908 -1.07519080
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7209327822
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4927440207 2.0250689872 -0.6618194674
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4006.7
Time prior to 1st pass: 4006.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593110937 -3.49D+02 1.25D-06 3.25D-08 4017.8
d= 0,ls=0.0,diis 2 -225.3593110933 4.21D-10 6.60D-07 4.13D-08 4028.8
Total DFT energy = -225.359311093256
One electron energy = -551.324770635136
Coulomb energy = 231.628868479851
Exchange-Corr. energy = -29.384341720211
Nuclear repulsion energy = 123.720932782240
Numeric. integr. density = 31.999998986522
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030685D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055261D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405638 3 O s 35 0.272482 2 C s
68 0.253493 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305220D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298377 1 N s 93 0.297062 4 N s
64 -0.279361 3 O s 68 -0.196377 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911056D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357620 1 N s 93 -0.358765 4 N s
10 0.181596 1 N s 97 -0.181945 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221006D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319967 2 C s 7 0.193086 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593467D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209652 4 N pz 36 0.173752 2 C px
7 -0.159437 1 N px 128 0.155444 6 H s
138 -0.151407 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466598D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206154 1 N pz 94 0.168953 4 N px
Vector 11 Occ=2.000000D+00 E=-4.787469D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237181 4 N px 9 -0.183188 1 N pz
118 -0.174373 5 H s 148 0.175225 8 H s
90 0.164859 4 N px 7 0.153823 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351912D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.246989 2 C py 66 0.193634 3 O py
33 0.166285 2 C py 70 0.159649 3 O py
95 0.159619 4 N py 8 0.153185 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256130D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310251 3 O s 67 0.284371 3 O pz
64 0.227737 3 O s 63 0.203627 3 O pz
38 -0.190159 2 C pz 71 0.183623 3 O pz
65 0.166081 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915733D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302567 4 N py 99 0.276438 4 N py
8 -0.271209 1 N py 12 -0.246311 1 N py
91 0.205156 4 N py 4 -0.183743 1 N py
Vector 15 Occ=2.000000D+00 E=-2.893928D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299275 3 O py 70 0.261129 3 O py
62 0.204629 3 O py 8 -0.179609 1 N py
65 0.167303 3 O px 12 -0.161326 1 N py
69 0.151271 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708762D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309685 3 O px 69 0.277035 3 O px
61 0.214090 3 O px 67 -0.192525 3 O pz
71 -0.172195 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.506347D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838178 6 H s 140 -0.840724 7 H s
43 0.828423 2 C s 101 0.404192 4 N s
14 0.401177 1 N s 120 -0.332090 5 H s
150 -0.329797 8 H s 10 0.291843 1 N s
97 0.290784 4 N s 139 -0.261411 7 H s
Vector 18 Occ=0.000000D+00 E= 2.168711D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.123525 5 H s 140 -1.117668 7 H s
130 1.110854 6 H s 150 -1.114172 8 H s
44 1.032569 2 C px 46 -0.594332 2 C pz
15 0.465994 1 N px 104 -0.404714 4 N pz
139 -0.263232 7 H s 129 0.261203 6 H s
Vector 19 Occ=0.000000D+00 E= 2.178450D-02
MO Center= -2.6D-01, 8.8D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.647815 8 H s 120 1.627738 5 H s
130 -1.470388 6 H s 140 -1.458801 7 H s
43 1.140757 2 C s 14 -0.736107 1 N s
101 -0.731942 4 N s 17 -0.521230 1 N pz
39 0.477196 2 C s 104 -0.457036 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.035683D-02
MO Center= -3.3D-02, 3.3D-02, 1.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.322984 5 H s 150 -1.290031 8 H s
130 -0.911080 6 H s 140 0.884795 7 H s
41 0.547447 2 C py 17 -0.498372 1 N pz
129 -0.418007 6 H s 139 0.415522 7 H s
14 0.408475 1 N s 101 -0.407887 4 N s
Vector 21 Occ=0.000000D+00 E= 4.540823D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.560561 7 H s 130 2.547634 6 H s
150 1.845183 8 H s 120 -1.826171 5 H s
102 -0.734329 4 N px 17 0.680431 1 N pz
14 -0.613376 1 N s 101 0.610985 4 N s
119 -0.376022 5 H s 149 0.372104 8 H s
Vector 22 Occ=0.000000D+00 E= 6.545255D-02
MO Center= 7.3D-02, -1.4D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.950944 2 C s 14 -2.379715 1 N s
72 -2.364818 3 O s 101 -2.368951 4 N s
120 -1.160955 5 H s 150 -1.143472 8 H s
39 0.891862 2 C s 140 -0.534418 7 H s
10 0.531141 1 N s 97 0.532938 4 N s
Vector 23 Occ=0.000000D+00 E= 6.914141D-02
MO Center= 2.4D-02, 6.3D-02, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.982063 2 C py 104 -0.636367 4 N pz
15 0.587503 1 N px 150 -0.590220 8 H s
101 -0.555473 4 N s 120 0.557340 5 H s
74 -0.516567 3 O py 16 -0.473167 1 N py
44 0.473392 2 C px 14 0.466345 1 N s
Vector 24 Occ=0.000000D+00 E= 8.850581D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.192002 2 C s 46 -4.703319 2 C pz
101 -3.767532 4 N s 14 -3.745759 1 N s
44 -2.703496 2 C px 72 1.968670 3 O s
130 -1.878676 6 H s 140 -1.885508 7 H s
102 1.264033 4 N px 15 -1.095888 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136354D-01
MO Center= 1.0D-01, -1.7D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.019290 2 C px 14 5.852756 1 N s
101 -5.673772 4 N s 46 -3.951423 2 C pz
150 -3.645212 8 H s 120 3.565278 5 H s
15 0.920716 1 N px 104 -0.923742 4 N pz
73 -0.760171 3 O px 129 -0.727983 6 H s
Vector 26 Occ=0.000000D+00 E= 1.149036D-01
MO Center= -6.6D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330665 2 C s 149 -1.799141 8 H s
119 -1.760346 5 H s 43 1.546491 2 C s
72 -1.356480 3 O s 10 1.206694 1 N s
97 1.199278 4 N s 102 1.131459 4 N px
130 1.036328 6 H s 139 -1.028347 7 H s
Vector 27 Occ=0.000000D+00 E= 1.238586D-01
MO Center= -2.8D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.085954 4 N s 14 2.878817 1 N s
43 -1.993640 2 C s 39 -1.523501 2 C s
103 -1.460500 4 N py 16 1.437505 1 N py
46 1.165203 2 C pz 139 -0.799102 7 H s
129 -0.759347 6 H s 120 -0.739165 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337470D-01
MO Center= -4.2D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.722995 1 N pz 44 2.663796 2 C px
104 -2.052512 4 N pz 102 -1.853365 4 N px
46 -1.668659 2 C pz 140 -1.484233 7 H s
130 1.471636 6 H s 129 1.435952 6 H s
139 -1.429574 7 H s 119 -1.159954 5 H s
Vector 29 Occ=0.000000D+00 E= 1.353558D-01
MO Center= -5.0D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.886267 2 C s 39 2.483127 2 C s
15 -1.994393 1 N px 14 1.939413 1 N s
101 1.945344 4 N s 104 -1.901339 4 N pz
150 -1.726817 8 H s 120 -1.717274 5 H s
46 1.218276 2 C pz 10 -1.118048 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472299D-01
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.853989 4 N px 15 2.175234 1 N px
130 2.089950 6 H s 17 -2.078780 1 N pz
140 -2.074500 7 H s 101 1.753306 4 N s
14 -1.696661 1 N s 44 -1.702031 2 C px
119 1.121584 5 H s 149 -1.115648 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568623D-01
MO Center= -3.3D-01, 9.1D-02, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.231860 5 H s 150 2.210377 8 H s
130 -2.001930 6 H s 140 -1.967756 7 H s
72 1.300147 3 O s 17 -1.123678 1 N pz
104 -1.072897 4 N pz 149 -0.942640 8 H s
119 -0.928269 5 H s 97 0.899845 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727836D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.994394 6 H s 140 3.001049 7 H s
150 -2.800937 8 H s 120 2.773792 5 H s
102 1.607943 4 N px 17 -1.478629 1 N pz
14 1.136446 1 N s 101 -1.135823 4 N s
139 -0.937805 7 H s 129 0.908376 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925633D-01
MO Center= -1.0D-01, 5.0D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.645469 4 N s 14 5.603517 1 N s
139 3.663242 7 H s 129 -3.606514 6 H s
16 2.687967 1 N py 102 2.672207 4 N px
17 -2.609531 1 N pz 45 -2.347721 2 C py
103 2.313310 4 N py 140 1.417248 7 H s
Vector 34 Occ=0.000000D+00 E= 2.033249D-01
MO Center= -1.9D-01, 8.2D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.133929 2 C s 17 -3.501606 1 N pz
129 -3.225410 6 H s 139 -3.175102 7 H s
104 -2.755338 4 N pz 102 -2.567214 4 N px
149 2.384139 8 H s 119 2.286933 5 H s
39 1.633742 2 C s 101 -1.484645 4 N s
Vector 35 Occ=0.000000D+00 E= 2.140716D-01
MO Center= -1.8D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.275730 5 H s 149 -4.165739 8 H s
102 3.336521 4 N px 17 -3.204310 1 N pz
14 -2.608068 1 N s 101 2.359403 4 N s
120 1.383318 5 H s 150 -1.377447 8 H s
15 1.176388 1 N px 97 1.084804 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412550D-01
MO Center= -1.4D-01, 6.5D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.851344 2 C s 14 -13.219650 1 N s
101 -13.258317 4 N s 39 5.800242 2 C s
46 -3.295309 2 C pz 129 2.743066 6 H s
139 2.726925 7 H s 15 -2.173554 1 N px
149 1.939140 8 H s 44 -1.912911 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488740D-01
MO Center= 1.1D-01, 1.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.152687 1 N s 101 -10.098318 4 N s
44 5.137298 2 C px 15 4.435523 1 N px
104 -3.862138 4 N pz 46 -2.859515 2 C pz
120 2.259895 5 H s 150 -2.249532 8 H s
102 2.212091 4 N px 10 -2.165007 1 N s
Vector 38 Occ=0.000000D+00 E= 2.611226D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.454845 2 C s 72 -4.898713 3 O s
75 4.014393 3 O pz 43 3.894654 2 C s
46 -3.508074 2 C pz 17 2.589171 1 N pz
73 2.343110 3 O px 102 1.951561 4 N px
44 -1.911430 2 C px 101 -1.843799 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837198D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626408 2 C py 74 -2.407949 3 O py
17 -1.606884 1 N pz 102 1.476675 4 N px
119 1.077561 5 H s 149 -1.038476 8 H s
103 -0.866800 4 N py 101 -0.826439 4 N s
140 0.795892 7 H s 130 -0.785285 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900680D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.926800 1 N s 101 4.937456 4 N s
39 -4.810417 2 C s 46 1.863319 2 C pz
97 1.610780 4 N s 10 1.596282 1 N s
149 -1.413305 8 H s 129 -1.369537 6 H s
119 -1.342475 5 H s 139 -1.325584 7 H s
Vector 41 Occ=0.000000D+00 E= 3.227005D-01
MO Center= 5.4D-01, -4.5D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.234841 1 N s 101 -10.483943 4 N s
44 8.292869 2 C px 46 -4.404896 2 C pz
73 -2.698421 3 O px 150 -2.563353 8 H s
120 2.465495 5 H s 40 2.319775 2 C px
119 -2.324495 5 H s 149 2.116331 8 H s
Vector 42 Occ=0.000000D+00 E= 3.238785D-01
MO Center= 3.3D-01, -5.3D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.320876 3 O s 101 -6.992220 4 N s
43 6.028757 2 C s 14 -5.772738 1 N s
46 -4.571516 2 C pz 44 -2.042998 2 C px
104 -1.958272 4 N pz 149 1.948366 8 H s
68 -1.902026 3 O s 130 -1.758944 6 H s
Vector 43 Occ=0.000000D+00 E= 3.892479D-01
MO Center= -5.0D-02, 3.9D-02, -8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.160718 4 N s 14 2.123745 1 N s
44 1.992091 2 C px 129 -1.346241 6 H s
139 1.344003 7 H s 46 -1.174094 2 C pz
40 -1.103164 2 C px 100 0.959073 4 N pz
140 -0.900200 7 H s 130 0.894461 6 H s
Vector 44 Occ=0.000000D+00 E= 4.206395D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.207063 3 O s 42 -3.160667 2 C pz
119 -2.573226 5 H s 149 -2.565450 8 H s
46 -2.255160 2 C pz 14 -2.027149 1 N s
101 -2.010389 4 N s 129 1.992323 6 H s
139 1.975603 7 H s 40 -1.828691 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924384D-01
MO Center= -8.6D-01, 1.6D-01, -3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.583456 2 C s 129 -3.243319 6 H s
139 2.509256 7 H s 15 -2.405076 1 N px
44 -2.386129 2 C px 40 -1.896626 2 C px
119 -1.659401 5 H s 104 1.568674 4 N pz
43 1.497415 2 C s 149 1.268073 8 H s
Vector 46 Occ=0.000000D+00 E= 4.937984D-01
MO Center= 2.1D-01, 1.6D-02, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.480030 2 C s 43 5.743350 2 C s
35 -3.666405 2 C s 101 -3.180650 4 N s
14 -2.910822 1 N s 72 -2.519904 3 O s
104 -2.184095 4 N pz 56 -2.029863 2 C dyy
139 -2.035429 7 H s 58 -1.978799 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.404086D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.953581 2 C s 14 -9.432936 1 N s
101 -9.385869 4 N s 43 7.983138 2 C s
10 -4.622248 1 N s 35 -4.556634 2 C s
97 -4.567157 4 N s 149 3.242541 8 H s
119 3.187700 5 H s 42 -2.875504 2 C pz
center of mass
--------------
x = 0.03457772 y = 0.05435878 z = 0.06587176
moments of inertia (a.u.)
------------------
164.368966129503 -5.249906895795 5.468552020965
-5.249906895795 330.479012786123 19.411935561320
5.468552020965 19.411935561320 173.531039815220
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.765611 -0.136434 -0.136434 -0.492744
1 0 1 0 0.134386 -0.945341 -0.945341 2.025069
1 0 0 1 -1.320321 -0.329251 -0.329251 -0.661819
2 2 0 0 -14.639541 -57.951967 -57.951967 101.264394
2 1 1 0 -1.512148 -1.442468 -1.442468 1.372788
2 1 0 1 -2.602492 2.335342 2.335342 -7.273175
2 0 2 0 -19.519229 -10.888844 -10.888844 2.258458
2 0 1 1 0.728455 5.313077 5.313077 -9.897698
2 0 0 2 -17.300026 -54.487194 -54.487194 91.674363
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489417 -0.097689 0.065278 0.000137 -0.000011 0.001073
2 C 0.118321 0.038452 0.211255 0.000024 -0.000067 0.000232
3 O 1.265232 -0.169390 2.191314 0.000009 -0.000084 0.000055
4 N 1.313847 0.434048 -2.082802 0.000450 0.000043 0.000563
5 H -3.354820 0.072618 1.749992 0.000033 0.000124 0.000015
6 H -3.365536 0.775440 -1.381739 -0.000324 -0.000170 -0.001054
7 H 0.441480 -0.141584 -3.673625 -0.000287 0.000254 -0.000689
8 H 3.183334 0.088494 -2.031816 -0.000042 -0.000089 -0.000195
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.02 |
----------------------------------------
| WALL | 0.04 | 33.04 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 33 -225.35931109 -4.8D-06 0.00107 0.00039 0.00144 0.00447 4072.3
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4068.5
Time prior to 1st pass: 4068.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593141010 -3.49D+02 1.18D-05 3.37D-06 4079.4
d= 0,ls=0.0,diis 2 -225.3593146010 -5.00D-07 2.10D-06 1.05D-07 4090.5
Total DFT energy = -225.359314601028
One electron energy = -551.327428335420
Coulomb energy = 231.630565509155
Exchange-Corr. energy = -29.384587109295
Nuclear repulsion energy = 123.722135334533
Numeric. integr. density = 31.999998908735
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030685D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055267D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405692 3 O s 35 0.272470 2 C s
68 0.253528 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305304D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298367 1 N s 93 0.297078 4 N s
64 -0.279288 3 O s 68 -0.196335 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910824D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357613 1 N s 93 -0.358729 4 N s
10 0.181600 1 N s 97 -0.181929 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220690D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320016 2 C s 7 0.193102 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593533D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209598 4 N pz 36 0.173679 2 C px
7 -0.159303 1 N px 128 0.155480 6 H s
138 -0.151421 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466426D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206085 1 N pz 94 0.169033 4 N px
Vector 11 Occ=2.000000D+00 E=-4.786642D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237144 4 N px 9 -0.183085 1 N pz
118 -0.174367 5 H s 148 0.175176 8 H s
90 0.164827 4 N px 7 0.153984 1 N px
Vector 12 Occ=2.000000D+00 E=-4.351851D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247019 2 C py 66 0.193718 3 O py
33 0.166306 2 C py 70 0.159717 3 O py
95 0.159562 4 N py 8 0.153083 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256454D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310261 3 O s 67 0.284392 3 O pz
64 0.227739 3 O s 63 0.203642 3 O pz
38 -0.190118 2 C pz 71 0.183636 3 O pz
65 0.166056 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915458D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302689 4 N py 99 0.276552 4 N py
8 -0.270893 1 N py 12 -0.246024 1 N py
91 0.205243 4 N py 4 -0.183533 1 N py
Vector 15 Occ=2.000000D+00 E=-2.894367D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299132 3 O py 70 0.260999 3 O py
62 0.204532 3 O py 8 -0.179805 1 N py
65 0.167478 3 O px 12 -0.161466 1 N py
69 0.151410 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708674D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309563 3 O px 69 0.276928 3 O px
61 0.214004 3 O px 67 -0.192467 3 O pz
71 -0.172147 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.502991D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838149 6 H s 140 -0.840791 7 H s
43 0.828957 2 C s 101 0.404072 4 N s
14 0.401085 1 N s 120 -0.332590 5 H s
150 -0.330309 8 H s 10 0.291678 1 N s
97 0.290697 4 N s 139 -0.261131 7 H s
Vector 18 Occ=0.000000D+00 E= 2.177220D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.123517 5 H s 140 -1.117575 7 H s
130 1.110826 6 H s 150 -1.114024 8 H s
44 1.032501 2 C px 46 -0.594210 2 C pz
15 0.466153 1 N px 104 -0.404772 4 N pz
139 -0.263210 7 H s 129 0.261086 6 H s
Vector 19 Occ=0.000000D+00 E= 2.180435D-02
MO Center= -2.6D-01, 8.8D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.647684 8 H s 120 1.628124 5 H s
130 -1.471984 6 H s 140 -1.459946 7 H s
43 1.143301 2 C s 14 -0.736706 1 N s
101 -0.732695 4 N s 17 -0.521078 1 N pz
39 0.477637 2 C s 104 -0.456828 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.031843D-02
MO Center= -3.2D-02, 3.3D-02, 3.5D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.325046 5 H s 150 -1.293982 8 H s
130 -0.912923 6 H s 140 0.887283 7 H s
41 0.546850 2 C py 17 -0.499295 1 N pz
129 -0.418394 6 H s 139 0.416037 7 H s
14 0.411142 1 N s 101 -0.410895 4 N s
Vector 21 Occ=0.000000D+00 E= 4.542525D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.545788 6 H s 140 -2.558512 7 H s
150 1.841909 8 H s 120 -1.823669 5 H s
102 -0.732989 4 N px 17 0.679099 1 N pz
14 -0.611818 1 N s 101 0.608638 4 N s
119 -0.375584 5 H s 149 0.371689 8 H s
Vector 22 Occ=0.000000D+00 E= 6.544628D-02
MO Center= 7.3D-02, -1.1D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.950821 2 C s 14 -2.378324 1 N s
72 -2.365671 3 O s 101 -2.368932 4 N s
120 -1.160304 5 H s 150 -1.144829 8 H s
39 0.893050 2 C s 10 0.531242 1 N s
97 0.532732 4 N s 140 -0.533287 7 H s
Vector 23 Occ=0.000000D+00 E= 6.915235D-02
MO Center= 2.5D-02, 6.0D-02, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.982477 2 C py 104 -0.635244 4 N pz
15 0.587884 1 N px 150 -0.589676 8 H s
120 0.559638 5 H s 101 -0.547898 4 N s
74 -0.516298 3 O py 16 -0.473310 1 N py
44 0.469464 2 C px 14 0.465318 1 N s
Vector 24 Occ=0.000000D+00 E= 8.851254D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.195177 2 C s 46 -4.704277 2 C pz
101 -3.768918 4 N s 14 -3.748374 1 N s
44 -2.704715 2 C px 72 1.968904 3 O s
130 -1.880963 6 H s 140 -1.887302 7 H s
102 1.263432 4 N px 15 -1.096023 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136332D-01
MO Center= 1.1D-01, -1.7D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.018130 2 C px 14 5.850013 1 N s
101 -5.681820 4 N s 46 -3.952981 2 C pz
150 -3.643301 8 H s 120 3.569725 5 H s
15 0.922242 1 N px 104 -0.922178 4 N pz
73 -0.761270 3 O px 129 -0.724265 6 H s
Vector 26 Occ=0.000000D+00 E= 1.149624D-01
MO Center= -6.7D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.332626 2 C s 149 -1.801111 8 H s
119 -1.765839 5 H s 43 1.545979 2 C s
72 -1.355548 3 O s 10 1.206566 1 N s
97 1.199676 4 N s 102 1.134876 4 N px
130 1.033286 6 H s 139 -1.023979 7 H s
Vector 27 Occ=0.000000D+00 E= 1.238356D-01
MO Center= -2.8D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.085045 4 N s 14 2.886752 1 N s
43 -1.991376 2 C s 39 -1.523651 2 C s
103 -1.460470 4 N py 16 1.437502 1 N py
46 1.162060 2 C pz 139 -0.798189 7 H s
129 -0.761110 6 H s 120 -0.737132 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337470D-01
MO Center= -4.3D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.718212 1 N pz 44 2.669208 2 C px
104 -2.052421 4 N pz 102 -1.847751 4 N px
46 -1.673128 2 C pz 140 -1.486750 7 H s
130 1.477358 6 H s 129 1.435640 6 H s
139 -1.428602 7 H s 119 -1.153291 5 H s
Vector 29 Occ=0.000000D+00 E= 1.353834D-01
MO Center= -5.0D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.889431 2 C s 39 2.486276 2 C s
15 -1.993237 1 N px 14 1.935594 1 N s
101 1.940232 4 N s 104 -1.904073 4 N pz
150 -1.726271 8 H s 120 -1.715795 5 H s
46 1.214087 2 C pz 10 -1.117251 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472516D-01
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.860964 4 N px 15 2.173619 1 N px
17 -2.087424 1 N pz 130 2.081225 6 H s
140 -2.068951 7 H s 101 1.748150 4 N s
44 -1.704191 2 C px 14 -1.693850 1 N s
119 1.122193 5 H s 149 -1.118412 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568846D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.232097 5 H s 150 2.212342 8 H s
130 -2.005597 6 H s 140 -1.968189 7 H s
72 1.300473 3 O s 17 -1.122699 1 N pz
104 -1.072176 4 N pz 149 -0.939039 8 H s
119 -0.927778 5 H s 97 0.897933 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728144D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.997089 6 H s 140 3.003208 7 H s
150 -2.797685 8 H s 120 2.770933 5 H s
102 1.604480 4 N px 17 -1.477060 1 N pz
14 1.141116 1 N s 101 -1.140054 4 N s
139 -0.935796 7 H s 129 0.906129 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925688D-01
MO Center= -9.9D-02, 5.1D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.645416 4 N s 14 5.607313 1 N s
139 3.665156 7 H s 129 -3.607638 6 H s
16 2.691055 1 N py 102 2.672197 4 N px
17 -2.603450 1 N pz 45 -2.350364 2 C py
103 2.316705 4 N py 140 1.411917 7 H s
Vector 34 Occ=0.000000D+00 E= 2.033153D-01
MO Center= -2.0D-01, 8.1D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.151354 2 C s 17 -3.500632 1 N pz
129 -3.230348 6 H s 139 -3.175526 7 H s
104 -2.755335 4 N pz 102 -2.561445 4 N px
149 2.380096 8 H s 119 2.284823 5 H s
39 1.635195 2 C s 101 -1.490388 4 N s
Vector 35 Occ=0.000000D+00 E= 2.141255D-01
MO Center= -1.8D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.275848 5 H s 149 -4.168805 8 H s
102 3.335426 4 N px 17 -3.206575 1 N pz
14 -2.626497 1 N s 101 2.383881 4 N s
120 1.381726 5 H s 150 -1.375427 8 H s
15 1.169726 1 N px 97 1.082544 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412711D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.849871 2 C s 14 -13.221685 1 N s
101 -13.254536 4 N s 39 5.802433 2 C s
46 -3.294161 2 C pz 129 2.745991 6 H s
139 2.730773 7 H s 15 -2.173469 1 N px
149 1.937523 8 H s 44 -1.914223 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488922D-01
MO Center= 1.1D-01, 1.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.143861 1 N s 101 -10.098983 4 N s
44 5.136684 2 C px 15 4.438397 1 N px
104 -3.860119 4 N pz 46 -2.861480 2 C pz
120 2.263664 5 H s 150 -2.253979 8 H s
102 2.223045 4 N px 10 -2.167599 1 N s
Vector 38 Occ=0.000000D+00 E= 2.610758D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.455404 2 C s 72 -4.899712 3 O s
75 4.014245 3 O pz 43 3.876184 2 C s
46 -3.500037 2 C pz 17 2.583871 1 N pz
73 2.342487 3 O px 102 1.946256 4 N px
44 -1.909401 2 C px 101 -1.830713 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837182D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626185 2 C py 74 -2.407807 3 O py
17 -1.608050 1 N pz 102 1.478477 4 N px
119 1.076364 5 H s 149 -1.039226 8 H s
103 -0.865688 4 N py 101 -0.828418 4 N s
140 0.797100 7 H s 130 -0.786392 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900757D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.927945 1 N s 101 4.937198 4 N s
39 -4.806085 2 C s 46 1.857430 2 C pz
97 1.611458 4 N s 10 1.597470 1 N s
149 -1.414673 8 H s 129 -1.366060 6 H s
119 -1.346248 5 H s 139 -1.324137 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226867D-01
MO Center= 5.4D-01, -4.4D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.235708 1 N s 101 -10.481241 4 N s
44 8.294449 2 C px 46 -4.403059 2 C pz
73 -2.697870 3 O px 150 -2.562623 8 H s
120 2.464433 5 H s 40 2.319450 2 C px
119 -2.326548 5 H s 149 2.118059 8 H s
Vector 42 Occ=0.000000D+00 E= 3.238604D-01
MO Center= 3.3D-01, -5.3D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.315887 3 O s 101 -7.007175 4 N s
43 6.045145 2 C s 14 -5.775475 1 N s
46 -4.582056 2 C pz 44 -2.043376 2 C px
104 -1.957062 4 N pz 149 1.947044 8 H s
68 -1.901255 3 O s 130 -1.760791 6 H s
Vector 43 Occ=0.000000D+00 E= 3.891835D-01
MO Center= -5.0D-02, 4.0D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.159775 4 N s 14 2.125084 1 N s
44 1.994914 2 C px 129 -1.342977 6 H s
139 1.340279 7 H s 46 -1.175051 2 C pz
40 -1.101257 2 C px 100 0.958707 4 N pz
140 -0.899896 7 H s 130 0.894676 6 H s
Vector 44 Occ=0.000000D+00 E= 4.206863D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.205986 3 O s 42 -3.159549 2 C pz
119 -2.572640 5 H s 149 -2.564882 8 H s
46 -2.252612 2 C pz 14 -2.026432 1 N s
101 -2.009556 4 N s 129 1.991305 6 H s
139 1.975374 7 H s 40 -1.828051 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924898D-01
MO Center= -8.4D-01, 1.6D-01, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.454906 2 C s 129 -3.233997 6 H s
139 2.528334 7 H s 15 -2.389833 1 N px
44 -2.386877 2 C px 40 -1.903378 2 C px
119 -1.654954 5 H s 104 1.587692 4 N pz
43 1.444031 2 C s 149 1.280843 8 H s
Vector 46 Occ=0.000000D+00 E= 4.938304D-01
MO Center= 1.9D-01, 1.8D-02, -7.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.536929 2 C s 43 5.771668 2 C s
35 -3.681993 2 C s 101 -3.196280 4 N s
14 -2.934992 1 N s 72 -2.529056 3 O s
104 -2.171212 4 N pz 56 -2.038102 2 C dyy
139 -2.008266 7 H s 58 -1.987836 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.404020D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.919385 2 C s 14 -9.425464 1 N s
101 -9.381280 4 N s 43 7.969178 2 C s
10 -4.624712 1 N s 97 -4.572075 4 N s
35 -4.548552 2 C s 149 3.246550 8 H s
119 3.195121 5 H s 42 -2.884286 2 C pz
center of mass
--------------
x = 0.03447573 y = 0.05445304 z = 0.06559269
moments of inertia (a.u.)
------------------
164.372536726766 -5.248693216588 5.457110856239
-5.248693216588 330.475782633787 19.402412351184
5.457110856239 19.402412351184 173.526195354166
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.765239 -0.134833 -0.134833 -0.495574
1 0 1 0 0.134231 -0.946726 -0.946726 2.027683
1 0 0 1 -1.319554 -0.324999 -0.324999 -0.669556
2 2 0 0 -14.640692 -57.950706 -57.950706 101.260719
2 1 1 0 -1.511427 -1.441884 -1.441884 1.372341
2 1 0 1 -2.604152 2.332940 2.332940 -7.270031
2 0 2 0 -19.517521 -10.889256 -10.889256 2.260992
2 0 1 1 0.728053 5.310453 5.310453 -9.892852
2 0 0 2 -17.303614 -54.487335 -54.487335 91.671056
Line search:
step= 1.00 grad=-3.7D-06 hess= 1.9D-07 energy= -225.359315 mode=accept
new step= 1.00 predicted energy= -225.359315
--------
Step 34
--------
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 -1.31739764 -0.05163862 0.03423660
2 C 6.0000 0.06259397 0.02044991 0.11170029
3 O 8.0000 0.66949562 -0.08953283 1.15950288
4 N 7.0000 0.69512169 0.22965549 -1.10236559
5 H 1.0000 -1.77539764 0.03769480 0.92594253
6 H 1.0000 -1.78076259 0.41136699 -0.73065583
7 H 1.0000 0.23377797 -0.07592525 -1.94375912
8 H 1.0000 1.68453887 0.04731227 -1.07516301
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7221353345
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4955735713 2.0276829228 -0.6695555518
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4091.1
Time prior to 1st pass: 4091.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593145942 -3.49D+02 2.98D-06 1.99D-07 4102.3
d= 0,ls=0.0,diis 2 -225.3593145540 4.02D-08 2.11D-06 6.18D-07 4113.6
Total DFT energy = -225.359314553977
One electron energy = -551.327753638039
Coulomb energy = 231.630910716197
Exchange-Corr. energy = -29.384606966667
Nuclear repulsion energy = 123.722135334533
Numeric. integr. density = 31.999998908932
Total iterative time = 22.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030686D+01
MO Center= 6.3D-02, 2.0D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055284D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405668 3 O s 35 0.272477 2 C s
68 0.253509 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305645D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298362 1 N s 93 0.297078 4 N s
64 -0.279323 3 O s 68 -0.196357 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911228D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357631 1 N s 93 -0.358740 4 N s
10 0.181604 1 N s 97 -0.181930 4 N s
Vector 8 Occ=2.000000D+00 E=-6.221017D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.320006 2 C s 7 0.193112 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593881D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209605 4 N pz 36 0.173675 2 C px
7 -0.159308 1 N px 128 0.155482 6 H s
138 -0.151415 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466751D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206091 1 N pz 94 0.169044 4 N px
Vector 11 Occ=2.000000D+00 E=-4.786981D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237153 4 N px 9 -0.183092 1 N pz
118 -0.174360 5 H s 148 0.175166 8 H s
90 0.164834 4 N px 7 0.153997 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352075D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247011 2 C py 66 0.193693 3 O py
33 0.166300 2 C py 70 0.159695 3 O py
95 0.159588 4 N py 8 0.153108 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256567D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310276 3 O s 67 0.284397 3 O pz
64 0.227757 3 O s 63 0.203646 3 O pz
38 -0.190114 2 C pz 71 0.183636 3 O pz
65 0.166057 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915886D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302584 4 N py 99 0.276433 4 N py
8 -0.271063 1 N py 12 -0.246159 1 N py
91 0.205172 4 N py 4 -0.183650 1 N py
Vector 15 Occ=2.000000D+00 E=-2.894573D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299196 3 O py 70 0.261048 3 O py
62 0.204576 3 O py 8 -0.179584 1 N py
65 0.167417 3 O px 12 -0.161258 1 N py
69 0.151358 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708845D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309615 3 O px 69 0.276971 3 O px
61 0.214041 3 O px 67 -0.192489 3 O pz
71 -0.172164 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.503756D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838128 6 H s 140 -0.840752 7 H s
43 0.828847 2 C s 101 0.404069 4 N s
14 0.401090 1 N s 120 -0.332521 5 H s
150 -0.330246 8 H s 10 0.291703 1 N s
97 0.290717 4 N s 139 -0.261159 7 H s
Vector 18 Occ=0.000000D+00 E= 2.171723D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.123312 5 H s 140 -1.117560 7 H s
130 1.110846 6 H s 150 -1.113870 8 H s
44 1.032372 2 C px 46 -0.594131 2 C pz
15 0.466093 1 N px 104 -0.404731 4 N pz
139 -0.263251 7 H s 129 0.261140 6 H s
Vector 19 Occ=0.000000D+00 E= 2.180008D-02
MO Center= -2.6D-01, 8.8D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.647635 8 H s 120 1.628060 5 H s
130 -1.471849 6 H s 140 -1.459900 7 H s
43 1.143247 2 C s 14 -0.736670 1 N s
101 -0.732665 4 N s 17 -0.520998 1 N pz
39 0.477678 2 C s 104 -0.456816 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.030810D-02
MO Center= -3.2D-02, 3.3D-02, 5.0D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.324664 5 H s 150 -1.293520 8 H s
130 -0.912111 6 H s 140 0.886406 7 H s
41 0.546936 2 C py 17 -0.499102 1 N pz
129 -0.418305 6 H s 139 0.415923 7 H s
14 0.411003 1 N s 101 -0.410797 4 N s
Vector 21 Occ=0.000000D+00 E= 4.541786D-02
MO Center= -3.9D-01, 1.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.545911 6 H s 140 -2.558617 7 H s
150 1.842165 8 H s 120 -1.823940 5 H s
102 -0.733069 4 N px 17 0.679241 1 N pz
14 -0.611948 1 N s 101 0.608807 4 N s
119 -0.375595 5 H s 149 0.371705 8 H s
Vector 22 Occ=0.000000D+00 E= 6.544322D-02
MO Center= 7.3D-02, -1.1D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.951046 2 C s 14 -2.378502 1 N s
72 -2.365492 3 O s 101 -2.369051 4 N s
120 -1.160235 5 H s 150 -1.144669 8 H s
39 0.892984 2 C s 10 0.531235 1 N s
97 0.532750 4 N s 140 -0.533503 7 H s
Vector 23 Occ=0.000000D+00 E= 6.914505D-02
MO Center= 2.4D-02, 6.0D-02, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.982310 2 C py 104 -0.635338 4 N pz
15 0.587925 1 N px 150 -0.589864 8 H s
120 0.559674 5 H s 101 -0.548057 4 N s
74 -0.516250 3 O py 16 -0.473181 1 N py
44 0.469518 2 C px 14 0.465164 1 N s
Vector 24 Occ=0.000000D+00 E= 8.851042D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.194573 2 C s 46 -4.704151 2 C pz
101 -3.768529 4 N s 14 -3.748015 1 N s
44 -2.704663 2 C px 72 1.969000 3 O s
130 -1.880903 6 H s 140 -1.887250 7 H s
102 1.263438 4 N px 15 -1.096023 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136296D-01
MO Center= 1.1D-01, -1.6D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.017683 2 C px 14 5.849807 1 N s
101 -5.681156 4 N s 46 -3.952657 2 C pz
150 -3.643333 8 H s 120 3.569324 5 H s
15 0.922109 1 N px 104 -0.922148 4 N pz
73 -0.761188 3 O px 129 -0.724681 6 H s
Vector 26 Occ=0.000000D+00 E= 1.149512D-01
MO Center= -6.7D-01, 1.4D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.332553 2 C s 149 -1.801040 8 H s
119 -1.765559 5 H s 43 1.546017 2 C s
72 -1.355529 3 O s 10 1.206479 1 N s
97 1.199561 4 N s 102 1.134714 4 N px
130 1.033460 6 H s 139 -1.024106 7 H s
Vector 27 Occ=0.000000D+00 E= 1.238287D-01
MO Center= -2.8D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.084884 4 N s 14 2.886358 1 N s
43 -1.991310 2 C s 39 -1.523551 2 C s
103 -1.460445 4 N py 16 1.437456 1 N py
46 1.161984 2 C pz 139 -0.798154 7 H s
129 -0.760955 6 H s 120 -0.737161 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337397D-01
MO Center= -4.3D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.718322 1 N pz 44 2.669353 2 C px
104 -2.052075 4 N pz 102 -1.847962 4 N px
46 -1.673470 2 C pz 140 -1.486542 7 H s
130 1.477290 6 H s 129 1.435687 6 H s
139 -1.428496 7 H s 119 -1.153276 5 H s
Vector 29 Occ=0.000000D+00 E= 1.353765D-01
MO Center= -5.0D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.889066 2 C s 39 2.486192 2 C s
15 -1.993074 1 N px 14 1.935892 1 N s
101 1.940369 4 N s 104 -1.904268 4 N pz
150 -1.726341 8 H s 120 -1.715665 5 H s
46 1.214060 2 C pz 10 -1.117131 1 N s
Vector 30 Occ=0.000000D+00 E= 1.472455D-01
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.860699 4 N px 15 2.173516 1 N px
17 -2.087134 1 N pz 130 2.081606 6 H s
140 -2.069184 7 H s 101 1.748654 4 N s
44 -1.704739 2 C px 14 -1.694265 1 N s
119 1.122155 5 H s 149 -1.118292 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568746D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.232140 5 H s 150 2.212341 8 H s
130 -2.005354 6 H s 140 -1.968213 7 H s
72 1.300428 3 O s 17 -1.122465 1 N pz
104 -1.072003 4 N pz 149 -0.939279 8 H s
119 -0.927885 5 H s 97 0.897905 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728017D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.996892 6 H s 140 3.002985 7 H s
150 -2.797829 8 H s 120 2.771149 5 H s
102 1.604407 4 N px 17 -1.476891 1 N pz
14 1.140735 1 N s 101 -1.139747 4 N s
139 -0.936025 7 H s 129 0.906378 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925638D-01
MO Center= -9.9D-02, 5.1D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.645323 4 N s 14 5.607167 1 N s
139 3.664970 7 H s 129 -3.607491 6 H s
16 2.691137 1 N py 102 2.672302 4 N px
17 -2.603636 1 N pz 45 -2.350442 2 C py
103 2.316745 4 N py 140 1.412256 7 H s
Vector 34 Occ=0.000000D+00 E= 2.033080D-01
MO Center= -2.0D-01, 8.1D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.150611 2 C s 17 -3.500704 1 N pz
129 -3.230378 6 H s 139 -3.175619 7 H s
104 -2.755399 4 N pz 102 -2.561596 4 N px
149 2.379948 8 H s 119 2.284612 5 H s
39 1.634735 2 C s 101 -1.489842 4 N s
Vector 35 Occ=0.000000D+00 E= 2.141184D-01
MO Center= -1.8D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.275820 5 H s 149 -4.168741 8 H s
102 3.335514 4 N px 17 -3.206599 1 N pz
14 -2.626156 1 N s 101 2.383590 4 N s
120 1.381885 5 H s 150 -1.375606 8 H s
15 1.169919 1 N px 97 1.082600 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412646D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850540 2 C s 14 -13.221915 1 N s
101 -13.254605 4 N s 39 5.802834 2 C s
46 -3.294491 2 C pz 129 2.745928 6 H s
139 2.730716 7 H s 15 -2.173553 1 N px
149 1.937537 8 H s 44 -1.914453 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488866D-01
MO Center= 1.1D-01, 1.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.144300 1 N s 101 -10.099682 4 N s
44 5.136946 2 C px 15 4.438385 1 N px
104 -3.860145 4 N pz 46 -2.861729 2 C pz
120 2.263699 5 H s 150 -2.254063 8 H s
102 2.222990 4 N px 10 -2.167405 1 N s
Vector 38 Occ=0.000000D+00 E= 2.610745D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.454408 2 C s 72 -4.899798 3 O s
75 4.014227 3 O pz 43 3.874613 2 C s
46 -3.499417 2 C pz 17 2.583752 1 N pz
73 2.342453 3 O px 102 1.946076 4 N px
44 -1.909124 2 C px 101 -1.828808 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837160D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626144 2 C py 74 -2.407822 3 O py
17 -1.608022 1 N pz 102 1.478456 4 N px
119 1.076390 5 H s 149 -1.039132 8 H s
103 -0.865610 4 N py 101 -0.828690 4 N s
140 0.797132 7 H s 130 -0.786451 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900522D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.927744 1 N s 101 4.937063 4 N s
39 -4.806592 2 C s 46 1.857526 2 C pz
97 1.611362 4 N s 10 1.597343 1 N s
149 -1.414491 8 H s 129 -1.366535 6 H s
119 -1.345978 5 H s 139 -1.324568 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226828D-01
MO Center= 5.4D-01, -4.4D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.236714 1 N s 101 -10.478613 4 N s
44 8.294636 2 C px 46 -4.401557 2 C pz
73 -2.697612 3 O px 150 -2.562701 8 H s
120 2.464040 5 H s 40 2.319534 2 C px
119 -2.327043 5 H s 149 2.117499 8 H s
Vector 42 Occ=0.000000D+00 E= 3.238552D-01
MO Center= 3.3D-01, -5.3D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.315500 3 O s 101 -7.010176 4 N s
43 6.044799 2 C s 14 -5.772584 1 N s
46 -4.583306 2 C pz 44 -2.041149 2 C px
104 -1.957160 4 N pz 149 1.947850 8 H s
68 -1.901433 3 O s 130 -1.760998 6 H s
Vector 43 Occ=0.000000D+00 E= 3.891629D-01
MO Center= -4.9D-02, 3.9D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.160898 4 N s 14 2.126185 1 N s
44 1.995748 2 C px 129 -1.343024 6 H s
139 1.340321 7 H s 46 -1.175554 2 C pz
40 -1.100903 2 C px 100 0.958541 4 N pz
140 -0.899848 7 H s 130 0.894617 6 H s
Vector 44 Occ=0.000000D+00 E= 4.206754D-01
MO Center= 6.6D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.206305 3 O s 42 -3.159514 2 C pz
119 -2.572557 5 H s 149 -2.564823 8 H s
46 -2.252838 2 C pz 14 -2.026768 1 N s
101 -2.009854 4 N s 129 1.991302 6 H s
139 1.975336 7 H s 40 -1.828020 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924786D-01
MO Center= -8.4D-01, 1.6D-01, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.456535 2 C s 129 -3.234300 6 H s
139 2.528141 7 H s 15 -2.390034 1 N px
44 -2.386913 2 C px 40 -1.903259 2 C px
119 -1.654980 5 H s 104 1.587419 4 N pz
43 1.444751 2 C s 149 1.280651 8 H s
Vector 46 Occ=0.000000D+00 E= 4.938187D-01
MO Center= 1.9D-01, 1.8D-02, -7.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.535725 2 C s 43 5.771239 2 C s
35 -3.681646 2 C s 101 -3.196057 4 N s
14 -2.934662 1 N s 72 -2.528703 3 O s
104 -2.171464 4 N pz 56 -2.037917 2 C dyy
139 -2.008814 7 H s 58 -1.987651 2 C dzz
Vector 47 Occ=0.000000D+00 E= 5.403881D-01
MO Center= -4.0D-01, 1.0D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.919347 2 C s 14 -9.425294 1 N s
101 -9.381257 4 N s 43 7.969042 2 C s
10 -4.624687 1 N s 97 -4.572046 4 N s
35 -4.548479 2 C s 149 3.246472 8 H s
119 3.194942 5 H s 42 -2.884258 2 C pz
center of mass
--------------
x = 0.03447573 y = 0.05445304 z = 0.06559269
moments of inertia (a.u.)
------------------
164.372536726766 -5.248693216588 5.457110856239
-5.248693216588 330.475782633787 19.402412351184
5.457110856239 19.402412351184 173.526195354166
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.765142 -0.134784 -0.134784 -0.495574
1 0 1 0 0.134220 -0.946731 -0.946731 2.027683
1 0 0 1 -1.319369 -0.324907 -0.324907 -0.669556
2 2 0 0 -14.639688 -57.950204 -57.950204 101.260719
2 1 1 0 -1.511648 -1.441995 -1.441995 1.372341
2 1 0 1 -2.604229 2.332901 2.332901 -7.270031
2 0 2 0 -19.516852 -10.888922 -10.888922 2.260992
2 0 1 1 0.728153 5.310503 5.310503 -9.892852
2 0 0 2 -17.302518 -54.486787 -54.486787 91.671056
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489521 -0.097583 0.064698 0.000052 0.000100 0.000731
2 C 0.118285 0.038645 0.211083 0.000053 -0.000049 0.000258
3 O 1.265163 -0.169193 2.191143 0.000016 -0.000090 0.000062
4 N 1.313590 0.433986 -2.083169 0.000313 -0.000010 0.000390
5 H -3.355015 0.071233 1.749778 -0.000018 0.000128 0.000104
6 H -3.365153 0.777371 -1.380739 -0.000200 -0.000287 -0.000828
7 H 0.441776 -0.143478 -3.673172 -0.000203 0.000300 -0.000531
8 H 3.183317 0.089407 -2.031763 -0.000015 -0.000094 -0.000186
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.92 |
----------------------------------------
| WALL | 0.04 | 32.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 34 -225.35931455 -3.5D-06 0.00083 0.00030 0.00072 0.00193 4156.9
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4153.1
Time prior to 1st pass: 4153.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593172414 -3.49D+02 1.25D-05 4.14D-06 4164.1
d= 0,ls=0.0,diis 2 -225.3593178660 -6.25D-07 2.13D-06 6.08D-08 4175.3
Total DFT energy = -225.359317866030
One electron energy = -551.326809038441
Coulomb energy = 231.629823316967
Exchange-Corr. energy = -29.384484409113
Nuclear repulsion energy = 123.722152264557
Numeric. integr. density = 31.999998807710
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030683D+01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055291D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405714 3 O s 35 0.272468 2 C s
68 0.253542 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305601D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298358 1 N s 93 0.297097 4 N s
64 -0.279285 3 O s 68 -0.196337 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911020D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357625 1 N s 93 -0.358713 4 N s
10 0.181600 1 N s 97 -0.181902 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220677D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319993 2 C s 7 0.193121 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593423D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209590 4 N pz 36 0.173619 2 C px
7 -0.159223 1 N px 128 0.155466 6 H s
138 -0.151435 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466292D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206026 1 N pz 94 0.169016 4 N px
Vector 11 Occ=2.000000D+00 E=-4.786409D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237161 4 N px 9 -0.183021 1 N pz
118 -0.174328 5 H s 148 0.175124 8 H s
90 0.164834 4 N px 7 0.154094 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352053D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247020 2 C py 66 0.193751 3 O py
33 0.166305 2 C py 70 0.159742 3 O py
95 0.159537 4 N py 8 0.153005 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256812D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310248 3 O s 67 0.284404 3 O pz
64 0.227719 3 O s 63 0.203649 3 O pz
38 -0.190081 2 C pz 71 0.183638 3 O pz
65 0.166037 3 O px
Vector 14 Occ=2.000000D+00 E=-2.915864D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302874 4 N py 99 0.276691 4 N py
8 -0.270494 1 N py 12 -0.245641 1 N py
91 0.205377 4 N py 4 -0.183266 1 N py
Vector 15 Occ=2.000000D+00 E=-2.895114D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299072 3 O py 70 0.260934 3 O py
62 0.204492 3 O py 8 -0.180126 1 N py
65 0.167478 3 O px 12 -0.161713 1 N py
69 0.151389 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708724D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309538 3 O px 69 0.276904 3 O px
61 0.213987 3 O px 67 -0.192441 3 O pz
71 -0.172126 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.501897D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838154 6 H s 140 -0.840753 7 H s
43 0.829281 2 C s 101 0.403784 4 N s
14 0.400878 1 N s 120 -0.332758 5 H s
150 -0.330508 8 H s 10 0.291601 1 N s
97 0.290631 4 N s 139 -0.260981 7 H s
Vector 18 Occ=0.000000D+00 E= 2.164700D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.122184 5 H s 140 -1.117719 7 H s
130 1.111237 6 H s 150 -1.112998 8 H s
44 1.031801 2 C px 46 -0.593713 2 C pz
15 0.466116 1 N px 104 -0.404740 4 N pz
139 -0.263438 7 H s 129 0.261371 6 H s
Vector 19 Occ=0.000000D+00 E= 2.181744D-02
MO Center= -2.6D-01, 8.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.647322 8 H s 120 1.628679 5 H s
130 -1.472631 6 H s 140 -1.460722 7 H s
43 1.145369 2 C s 14 -0.737558 1 N s
101 -0.733616 4 N s 17 -0.520582 1 N pz
39 0.478347 2 C s 104 -0.456440 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.025805D-02
MO Center= -3.1D-02, 3.4D-02, -6.6D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.328572 5 H s 150 -1.298860 8 H s
130 -0.913832 6 H s 140 0.889067 7 H s
41 0.545999 2 C py 17 -0.500263 1 N pz
129 -0.418792 6 H s 14 0.414455 1 N s
139 0.416450 7 H s 101 -0.414128 4 N s
Vector 21 Occ=0.000000D+00 E= 4.543358D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.542452 6 H s 140 -2.554923 7 H s
150 1.838516 8 H s 120 -1.820782 5 H s
102 -0.731359 4 N px 17 0.677272 1 N pz
14 -0.609594 1 N s 101 0.606497 4 N s
119 -0.375003 5 H s 149 0.371233 8 H s
Vector 22 Occ=0.000000D+00 E= 6.543441D-02
MO Center= 7.3D-02, -1.0D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.951831 2 C s 14 -2.378272 1 N s
72 -2.365762 3 O s 101 -2.369422 4 N s
120 -1.160152 5 H s 150 -1.145204 8 H s
39 0.894036 2 C s 10 0.530979 1 N s
97 0.532385 4 N s 140 -0.533533 7 H s
Vector 23 Occ=0.000000D+00 E= 6.915177D-02
MO Center= 2.5D-02, 5.9D-02, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.982780 2 C py 104 -0.634814 4 N pz
15 0.588398 1 N px 150 -0.590605 8 H s
120 0.561514 5 H s 101 -0.542861 4 N s
74 -0.515925 3 O py 16 -0.473363 1 N py
44 0.465895 2 C px 14 0.462454 1 N s
Vector 24 Occ=0.000000D+00 E= 8.851634D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.196469 2 C s 46 -4.705164 2 C pz
101 -3.769556 4 N s 14 -3.749676 1 N s
44 -2.705410 2 C px 72 1.969501 3 O s
130 -1.882595 6 H s 140 -1.888996 7 H s
102 1.262914 4 N px 15 -1.096053 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136147D-01
MO Center= 1.1D-01, -1.5D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.014259 2 C px 14 5.847486 1 N s
101 -5.686277 4 N s 46 -3.951831 2 C pz
150 -3.640602 8 H s 120 3.571058 5 H s
15 0.923047 1 N px 104 -0.919428 4 N pz
73 -0.761926 3 O px 129 -0.723674 6 H s
Vector 26 Occ=0.000000D+00 E= 1.149890D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.332124 2 C s 149 -1.802546 8 H s
119 -1.769431 5 H s 43 1.545954 2 C s
72 -1.355950 3 O s 10 1.206332 1 N s
97 1.199753 4 N s 102 1.137364 4 N px
130 1.032656 6 H s 139 -1.021226 7 H s
Vector 27 Occ=0.000000D+00 E= 1.237968D-01
MO Center= -2.8D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.085865 4 N s 14 2.893011 1 N s
43 -1.991058 2 C s 39 -1.526364 2 C s
103 -1.460562 4 N py 16 1.437115 1 N py
46 1.159233 2 C pz 139 -0.796681 7 H s
129 -0.761051 6 H s 120 -0.735638 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337244D-01
MO Center= -4.3D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.713501 1 N pz 44 2.678617 2 C px
104 -2.051575 4 N pz 102 -1.842063 4 N px
46 -1.680769 2 C pz 130 1.481542 6 H s
140 -1.487214 7 H s 129 1.434526 6 H s
139 -1.426666 7 H s 119 -1.146703 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354033D-01
MO Center= -4.9D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.893305 2 C s 39 2.490688 2 C s
15 -1.992172 1 N px 14 1.932058 1 N s
101 1.934106 4 N s 104 -1.906911 4 N pz
150 -1.726445 8 H s 120 -1.714111 5 H s
46 1.208733 2 C pz 97 -1.123033 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472560D-01
MO Center= -5.6D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.866357 4 N px 15 2.170679 1 N px
17 -2.094920 1 N pz 130 2.075840 6 H s
140 -2.065007 7 H s 101 1.747637 4 N s
44 -1.710219 2 C px 14 -1.693720 1 N s
119 1.124112 5 H s 149 -1.120973 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568955D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.232428 5 H s 150 2.212877 8 H s
130 -2.005585 6 H s 140 -1.968629 7 H s
72 1.299118 3 O s 17 -1.119664 1 N pz
104 -1.070704 4 N pz 149 -0.939259 8 H s
119 -0.928769 5 H s 97 0.896878 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728048D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.994723 6 H s 140 3.000247 7 H s
150 -2.796974 8 H s 120 2.770955 5 H s
102 1.601134 4 N px 17 -1.473391 1 N pz
14 1.138076 1 N s 101 -1.138594 4 N s
139 -0.939059 7 H s 129 0.909098 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925398D-01
MO Center= -9.7D-02, 5.1D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.643567 4 N s 14 5.607965 1 N s
139 3.662231 7 H s 129 -3.603704 6 H s
16 2.695861 1 N py 102 2.671947 4 N px
17 -2.597903 1 N pz 45 -2.354185 2 C py
103 2.321869 4 N py 140 1.410512 7 H s
Vector 34 Occ=0.000000D+00 E= 2.032547D-01
MO Center= -2.0D-01, 8.2D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.164485 2 C s 17 -3.498775 1 N pz
129 -3.233773 6 H s 139 -3.175037 7 H s
104 -2.755645 4 N pz 102 -2.559129 4 N px
149 2.378364 8 H s 119 2.280089 5 H s
39 1.631127 2 C s 101 -1.495646 4 N s
Vector 35 Occ=0.000000D+00 E= 2.141814D-01
MO Center= -1.8D-01, 3.9D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.278498 5 H s 149 -4.169418 8 H s
102 3.330405 4 N px 17 -3.208665 1 N pz
14 -2.651125 1 N s 101 2.408310 4 N s
120 1.379388 5 H s 150 -1.372538 8 H s
15 1.161611 1 N px 97 1.080438 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412827D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850199 2 C s 14 -13.223116 1 N s
101 -13.250531 4 N s 39 5.806883 2 C s
46 -3.293021 2 C pz 129 2.747304 6 H s
139 2.733480 7 H s 15 -2.173704 1 N px
149 1.937388 8 H s 44 -1.915948 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488940D-01
MO Center= 1.1D-01, 1.4D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.137221 1 N s 101 -10.101993 4 N s
44 5.136765 2 C px 15 4.441131 1 N px
104 -3.857494 4 N pz 46 -2.864112 2 C pz
120 2.267261 5 H s 150 -2.258268 8 H s
102 2.234334 4 N px 10 -2.169029 1 N s
Vector 38 Occ=0.000000D+00 E= 2.610118D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.454904 2 C s 72 -4.901499 3 O s
75 4.013941 3 O pz 43 3.850214 2 C s
46 -3.488671 2 C pz 17 2.577002 1 N pz
73 2.342072 3 O px 102 1.937786 4 N px
44 -1.905881 2 C px 101 -1.809633 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837149D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626196 2 C py 74 -2.407751 3 O py
17 -1.608357 1 N pz 102 1.479908 4 N px
119 1.075557 5 H s 149 -1.039297 8 H s
103 -0.864280 4 N py 101 -0.832911 4 N s
140 0.798063 7 H s 130 -0.787430 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900684D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.926258 1 N s 101 4.935961 4 N s
39 -4.802480 2 C s 46 1.850122 2 C pz
97 1.612591 4 N s 10 1.598842 1 N s
149 -1.415573 8 H s 129 -1.363714 6 H s
119 -1.348337 5 H s 139 -1.323630 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226726D-01
MO Center= 5.4D-01, -4.4D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.228418 1 N s 101 -10.488632 4 N s
44 8.292850 2 C px 46 -4.407950 2 C pz
73 -2.698292 3 O px 150 -2.560461 8 H s
120 2.464046 5 H s 40 2.318803 2 C px
119 -2.327409 5 H s 149 2.123336 8 H s
Vector 42 Occ=0.000000D+00 E= 3.238252D-01
MO Center= 3.3D-01, -5.3D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.310276 3 O s 101 -7.010026 4 N s
43 6.063344 2 C s 14 -5.799845 1 N s
46 -4.587909 2 C pz 44 -2.057814 2 C px
104 -1.952212 4 N pz 149 1.942624 8 H s
68 -1.901266 3 O s 130 -1.760802 6 H s
Vector 43 Occ=0.000000D+00 E= 3.891237D-01
MO Center= -5.0D-02, 4.0D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.158050 4 N s 14 2.124201 1 N s
44 1.997271 2 C px 129 -1.338576 6 H s
139 1.335132 7 H s 46 -1.175999 2 C pz
40 -1.099456 2 C px 100 0.957918 4 N pz
140 -0.899948 7 H s 130 0.894992 6 H s
Vector 44 Occ=0.000000D+00 E= 4.207129D-01
MO Center= 6.5D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.205314 3 O s 42 -3.157659 2 C pz
119 -2.572276 5 H s 149 -2.563843 8 H s
46 -2.250065 2 C pz 14 -2.024533 1 N s
101 -2.007783 4 N s 129 1.990485 6 H s
139 1.974109 7 H s 40 -1.826883 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924734D-01
MO Center= -8.2D-01, 1.6D-01, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.267156 2 C s 129 -3.225839 6 H s
139 2.554921 7 H s 44 -2.390205 2 C px
15 -2.368990 1 N px 40 -1.910722 2 C px
119 -1.647406 5 H s 104 1.614770 4 N pz
43 1.365898 2 C s 149 1.294536 8 H s
Vector 46 Occ=0.000000D+00 E= 4.938140D-01
MO Center= 1.7D-01, 2.1D-02, -7.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.595884 2 C s 43 5.803268 2 C s
35 -3.698836 2 C s 101 -3.212418 4 N s
14 -2.963232 1 N s 72 -2.532966 3 O s
104 -2.152821 4 N pz 56 -2.046959 2 C dyy
58 -1.998011 2 C dzz 139 -1.974518 7 H s
Vector 47 Occ=0.000000D+00 E= 5.403583D-01
MO Center= -4.0D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.891667 2 C s 14 -9.416023 1 N s
101 -9.376951 4 N s 43 7.955422 2 C s
10 -4.626257 1 N s 97 -4.574422 4 N s
35 -4.541858 2 C s 149 3.250616 8 H s
119 3.199493 5 H s 42 -2.888500 2 C pz
center of mass
--------------
x = 0.03440003 y = 0.05456205 z = 0.06536760
moments of inertia (a.u.)
------------------
164.376103782892 -5.256863965944 5.449516978364
-5.256863965944 330.467240036082 19.399317734901
5.449516978364 19.399317734901 173.524285596940
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.764799 -0.133563 -0.133563 -0.497674
1 0 1 0 0.133940 -0.948385 -0.948385 2.030710
1 0 0 1 -1.318482 -0.321344 -0.321344 -0.675794
2 2 0 0 -14.641041 -57.948717 -57.948717 101.256392
2 1 1 0 -1.511483 -1.443843 -1.443843 1.376204
2 1 0 1 -2.605821 2.330953 2.330953 -7.267727
2 0 2 0 -19.514886 -10.890499 -10.890499 2.266112
2 0 1 1 0.728297 5.309620 5.309620 -9.890942
2 0 0 2 -17.306833 -54.486522 -54.486522 91.666211
Line search:
step= 1.00 grad=-3.3D-06 hess= 8.0D-10 energy= -225.359318 mode=accept
new step= 1.00 predicted energy= -225.359318
--------
Step 35
--------
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 -1.31742481 -0.05166353 0.03401140
2 C 6.0000 0.06256969 0.02052825 0.11160699
3 O 8.0000 0.66946082 -0.08942058 1.15941700
4 N 7.0000 0.69502447 0.22975117 -1.10251266
5 H 1.0000 -1.77541434 0.03684476 0.92578767
6 H 1.0000 -1.78064524 0.41266197 -0.73020660
7 H 1.0000 0.23388003 -0.07718525 -1.94358344
8 H 1.0000 1.68451962 0.04786597 -1.07508160
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7221522646
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4976736306 2.0307104149 -0.6757941104
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4175.9
Time prior to 1st pass: 4175.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593178630 -3.49D+02 2.95D-06 1.36D-07 4187.0
d= 0,ls=0.0,diis 2 -225.3593178208 4.21D-08 2.12D-06 6.03D-07 4198.0
Total DFT energy = -225.359317820833
One electron energy = -551.326766596002
Coulomb energy = 231.629735740561
Exchange-Corr. energy = -29.384439229949
Nuclear repulsion energy = 123.722152264557
Numeric. integr. density = 31.999998807796
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030688D+01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453178 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055301D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405679 3 O s 35 0.272488 2 C s
68 0.253517 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305759D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298380 1 N s 93 0.297060 4 N s
64 -0.279313 3 O s 68 -0.196353 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911238D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357608 1 N s 93 -0.358742 4 N s
10 0.181588 1 N s 97 -0.181914 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220875D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319983 2 C s 7 0.193130 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593591D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209576 4 N pz 36 0.173623 2 C px
7 -0.159236 1 N px 128 0.155483 6 H s
138 -0.151405 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466419D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.206014 1 N pz 94 0.169010 4 N px
Vector 11 Occ=2.000000D+00 E=-4.786615D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237175 4 N px 9 -0.183025 1 N pz
118 -0.174321 5 H s 148 0.175129 8 H s
90 0.164845 4 N px 7 0.154086 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352214D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247026 2 C py 66 0.193724 3 O py
33 0.166309 2 C py 70 0.159720 3 O py
95 0.159545 4 N py 8 0.153025 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256770D-01
MO Center= 5.6D-01, -7.2D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310274 3 O s 67 0.284401 3 O pz
64 0.227738 3 O s 63 0.203647 3 O pz
38 -0.190081 2 C pz 71 0.183636 3 O pz
65 0.166034 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916086D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302636 4 N py 99 0.276460 4 N py
8 -0.270828 1 N py 12 -0.245933 1 N py
91 0.205215 4 N py 4 -0.183495 1 N py
Vector 15 Occ=2.000000D+00 E=-2.895150D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299140 3 O py 70 0.260992 3 O py
62 0.204538 3 O py 8 -0.179659 1 N py
65 0.167453 3 O px 12 -0.161286 1 N py
69 0.151377 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708713D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309575 3 O px 69 0.276940 3 O px
61 0.214012 3 O px 67 -0.192458 3 O pz
71 -0.172143 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.502023D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838115 6 H s 140 -0.840675 7 H s
43 0.829177 2 C s 101 0.403807 4 N s
14 0.400905 1 N s 120 -0.332809 5 H s
150 -0.330520 8 H s 10 0.291611 1 N s
97 0.290625 4 N s 139 -0.260956 7 H s
Vector 18 Occ=0.000000D+00 E= 2.162638D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.122188 5 H s 140 -1.117646 7 H s
130 1.111081 6 H s 150 -1.112981 8 H s
44 1.031750 2 C px 46 -0.593701 2 C pz
15 0.466090 1 N px 104 -0.404731 4 N pz
139 -0.263439 7 H s 129 0.261356 6 H s
Vector 19 Occ=0.000000D+00 E= 2.181523D-02
MO Center= -2.6D-01, 8.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.647229 8 H s 120 1.628672 5 H s
130 -1.472715 6 H s 140 -1.460644 7 H s
43 1.145390 2 C s 14 -0.737529 1 N s
101 -0.733625 4 N s 17 -0.520575 1 N pz
39 0.478352 2 C s 104 -0.456415 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.024880D-02
MO Center= -3.1D-02, 3.4D-02, -5.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.328007 5 H s 150 -1.298377 8 H s
130 -0.912891 6 H s 140 0.888200 7 H s
41 0.546091 2 C py 17 -0.499968 1 N pz
129 -0.418621 6 H s 14 0.414269 1 N s
139 0.416285 7 H s 101 -0.413893 4 N s
Vector 21 Occ=0.000000D+00 E= 4.542888D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.542710 6 H s 140 -2.555244 7 H s
150 1.838783 8 H s 120 -1.820992 5 H s
102 -0.731468 4 N px 17 0.677452 1 N pz
14 -0.609655 1 N s 101 0.606535 4 N s
119 -0.375031 5 H s 149 0.371254 8 H s
Vector 22 Occ=0.000000D+00 E= 6.543198D-02
MO Center= 7.3D-02, -1.0D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.951958 2 C s 14 -2.378330 1 N s
72 -2.365686 3 O s 101 -2.369450 4 N s
120 -1.160131 5 H s 150 -1.145158 8 H s
39 0.894052 2 C s 10 0.530998 1 N s
97 0.532413 4 N s 140 -0.533599 7 H s
Vector 23 Occ=0.000000D+00 E= 6.914776D-02
MO Center= 2.4D-02, 5.9D-02, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.982701 2 C py 104 -0.634824 4 N pz
15 0.588427 1 N px 150 -0.590721 8 H s
120 0.561565 5 H s 101 -0.542843 4 N s
74 -0.515906 3 O py 16 -0.473278 1 N py
44 0.465893 2 C px 14 0.462401 1 N s
Vector 24 Occ=0.000000D+00 E= 8.851547D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.196157 2 C s 46 -4.705103 2 C pz
101 -3.769390 4 N s 14 -3.749458 1 N s
44 -2.705377 2 C px 72 1.969547 3 O s
130 -1.882545 6 H s 140 -1.888922 7 H s
102 1.262933 4 N px 15 -1.096065 1 N px
Vector 25 Occ=0.000000D+00 E= 1.136128D-01
MO Center= 1.1D-01, -1.3D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.013985 2 C px 14 5.847437 1 N s
101 -5.685912 4 N s 46 -3.951649 2 C pz
150 -3.640790 8 H s 120 3.570837 5 H s
15 0.922778 1 N px 104 -0.919364 4 N pz
73 -0.761855 3 O px 129 -0.724057 6 H s
Vector 26 Occ=0.000000D+00 E= 1.149864D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.332229 2 C s 149 -1.802621 8 H s
119 -1.769260 5 H s 43 1.545838 2 C s
72 -1.355826 3 O s 10 1.206298 1 N s
97 1.199647 4 N s 102 1.137211 4 N px
130 1.032676 6 H s 139 -1.021377 7 H s
Vector 27 Occ=0.000000D+00 E= 1.237930D-01
MO Center= -2.8D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.085538 4 N s 14 2.892857 1 N s
43 -1.990891 2 C s 39 -1.526250 2 C s
103 -1.460517 4 N py 16 1.437147 1 N py
46 1.159037 2 C pz 139 -0.796752 7 H s
129 -0.761092 6 H s 120 -0.735549 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337212D-01
MO Center= -4.3D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.713567 1 N pz 44 2.678757 2 C px
104 -2.051138 4 N pz 102 -1.842161 4 N px
46 -1.681287 2 C pz 130 1.481610 6 H s
140 -1.487004 7 H s 129 1.434641 6 H s
139 -1.426520 7 H s 119 -1.146567 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354004D-01
MO Center= -4.9D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.892901 2 C s 39 2.490501 2 C s
15 -1.991957 1 N px 14 1.932530 1 N s
101 1.934161 4 N s 104 -1.907244 4 N pz
150 -1.726727 8 H s 120 -1.714108 5 H s
46 1.208524 2 C pz 97 -1.123278 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472535D-01
MO Center= -5.6D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.866368 4 N px 15 2.170581 1 N px
17 -2.094999 1 N pz 130 2.075621 6 H s
140 -2.064982 7 H s 101 1.747649 4 N s
44 -1.710246 2 C px 14 -1.693537 1 N s
119 1.124002 5 H s 149 -1.120919 8 H s
Vector 31 Occ=0.000000D+00 E= 1.568893D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.232498 5 H s 150 2.212637 8 H s
130 -2.005946 6 H s 140 -1.968468 7 H s
72 1.299189 3 O s 17 -1.119651 1 N pz
104 -1.070741 4 N pz 149 -0.939176 8 H s
119 -0.928850 5 H s 97 0.896811 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727998D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.994703 6 H s 140 3.000523 7 H s
150 -2.796954 8 H s 120 2.770642 5 H s
102 1.600967 4 N px 17 -1.473129 1 N pz
14 1.138024 1 N s 101 -1.138427 4 N s
139 -0.938997 7 H s 129 0.909090 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925378D-01
MO Center= -9.7D-02, 5.1D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.643441 4 N s 14 5.607746 1 N s
139 3.662125 7 H s 129 -3.603768 6 H s
16 2.695897 1 N py 102 2.671965 4 N px
17 -2.598128 1 N pz 45 -2.354258 2 C py
103 2.321892 4 N py 140 1.410468 7 H s
Vector 34 Occ=0.000000D+00 E= 2.032511D-01
MO Center= -2.0D-01, 8.2D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.164781 2 C s 17 -3.498764 1 N pz
129 -3.233538 6 H s 139 -3.175072 7 H s
104 -2.755672 4 N pz 102 -2.559145 4 N px
149 2.378298 8 H s 119 2.280166 5 H s
39 1.631221 2 C s 101 -1.495707 4 N s
Vector 35 Occ=0.000000D+00 E= 2.141769D-01
MO Center= -1.8D-01, 3.9D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.278414 5 H s 149 -4.169434 8 H s
102 3.330432 4 N px 17 -3.208553 1 N pz
14 -2.651573 1 N s 101 2.408494 4 N s
120 1.379460 5 H s 150 -1.372628 8 H s
15 1.161590 1 N px 97 1.080489 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412787D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850477 2 C s 14 -13.223497 1 N s
101 -13.250120 4 N s 39 5.807093 2 C s
46 -3.293171 2 C pz 129 2.747413 6 H s
139 2.733628 7 H s 15 -2.173865 1 N px
149 1.937301 8 H s 44 -1.916357 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488908D-01
MO Center= 1.1D-01, 1.4D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.137039 1 N s 101 -10.102806 4 N s
44 5.136943 2 C px 15 4.441066 1 N px
104 -3.857574 4 N pz 46 -2.864370 2 C pz
120 2.267363 5 H s 150 -2.258438 8 H s
102 2.234431 4 N px 10 -2.168932 1 N s
Vector 38 Occ=0.000000D+00 E= 2.610112D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.454031 2 C s 72 -4.901603 3 O s
75 4.013937 3 O pz 43 3.848782 2 C s
46 -3.488181 2 C pz 17 2.576962 1 N pz
73 2.342061 3 O px 102 1.937712 4 N px
44 -1.905618 2 C px 101 -1.808093 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837144D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626157 2 C py 74 -2.407759 3 O py
17 -1.608362 1 N pz 102 1.479897 4 N px
119 1.075559 5 H s 149 -1.039246 8 H s
103 -0.864231 4 N py 101 -0.832993 4 N s
140 0.798099 7 H s 130 -0.787470 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900506D-01
MO Center= -1.8D-01, 6.5D-02, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.926130 1 N s 101 4.935506 4 N s
39 -4.802787 2 C s 46 1.850032 2 C pz
97 1.612486 4 N s 10 1.598784 1 N s
149 -1.415260 8 H s 129 -1.364150 6 H s
119 -1.348080 5 H s 139 -1.324017 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226682D-01
MO Center= 5.4D-01, -4.4D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.226340 1 N s 101 -10.489749 4 N s
44 8.291968 2 C px 46 -4.408819 2 C pz
73 -2.698395 3 O px 150 -2.560191 8 H s
120 2.464179 5 H s 40 2.318713 2 C px
119 -2.326975 5 H s 149 2.123786 8 H s
Vector 42 Occ=0.000000D+00 E= 3.238226D-01
MO Center= 3.3D-01, -5.3D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.310207 3 O s 101 -7.008015 4 N s
43 6.063485 2 C s 14 -5.802817 1 N s
46 -4.587008 2 C pz 44 -2.059792 2 C px
104 -1.951921 4 N pz 149 1.942383 8 H s
68 -1.901453 3 O s 130 -1.760633 6 H s
Vector 43 Occ=0.000000D+00 E= 3.891090D-01
MO Center= -4.9D-02, 4.0D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.159175 4 N s 14 2.125510 1 N s
44 1.998229 2 C px 129 -1.338630 6 H s
139 1.335117 7 H s 46 -1.176487 2 C pz
40 -1.099030 2 C px 100 0.957779 4 N pz
140 -0.899868 7 H s 130 0.894929 6 H s
Vector 44 Occ=0.000000D+00 E= 4.207075D-01
MO Center= 6.5D-02, 2.2D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.205528 3 O s 42 -3.157570 2 C pz
119 -2.572300 5 H s 149 -2.563851 8 H s
46 -2.250201 2 C pz 14 -2.024458 1 N s
101 -2.007792 4 N s 129 1.990351 6 H s
139 1.974002 7 H s 40 -1.826849 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924683D-01
MO Center= -8.2D-01, 1.6D-01, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.276249 2 C s 129 -3.226083 6 H s
139 2.553503 7 H s 44 -2.390039 2 C px
15 -2.369813 1 N px 40 -1.910544 2 C px
119 -1.647562 5 H s 104 1.613272 4 N pz
43 1.369760 2 C s 149 1.293838 8 H s
Vector 46 Occ=0.000000D+00 E= 4.938095D-01
MO Center= 1.7D-01, 2.1D-02, -7.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.594527 2 C s 43 5.802767 2 C s
35 -3.698447 2 C s 101 -3.212794 4 N s
14 -2.962929 1 N s 72 -2.532655 3 O s
104 -2.153905 4 N pz 56 -2.046733 2 C dyy
58 -1.997748 2 C dzz 139 -1.975991 7 H s
Vector 47 Occ=0.000000D+00 E= 5.403499D-01
MO Center= -4.0D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.890903 2 C s 14 -9.416014 1 N s
101 -9.376818 4 N s 43 7.955075 2 C s
10 -4.626410 1 N s 97 -4.574471 4 N s
35 -4.541585 2 C s 149 3.250584 8 H s
119 3.199533 5 H s 42 -2.888540 2 C pz
center of mass
--------------
x = 0.03440003 y = 0.05456205 z = 0.06536760
moments of inertia (a.u.)
------------------
164.376103782892 -5.256863965944 5.449516978364
-5.256863965944 330.467240036082 19.399317734901
5.449516978364 19.399317734901 173.524285596940
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.764697 -0.133512 -0.133512 -0.497674
1 0 1 0 0.133940 -0.948385 -0.948385 2.030710
1 0 0 1 -1.318365 -0.321285 -0.321285 -0.675794
2 2 0 0 -14.640380 -57.948386 -57.948386 101.256392
2 1 1 0 -1.511717 -1.443960 -1.443960 1.376204
2 1 0 1 -2.605499 2.331114 2.331114 -7.267727
2 0 2 0 -19.514660 -10.890386 -10.890386 2.266112
2 0 1 1 0.728311 5.309626 5.309626 -9.890942
2 0 0 2 -17.305716 -54.485964 -54.485964 91.666211
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489572 -0.097630 0.064272 0.000076 0.000087 0.000757
2 C 0.118240 0.038793 0.210907 0.000043 -0.000045 0.000238
3 O 1.265098 -0.168980 2.190980 0.000019 -0.000088 0.000065
4 N 1.313406 0.434167 -2.083447 0.000338 0.000003 0.000425
5 H -3.355047 0.069626 1.749485 -0.000016 0.000120 0.000080
6 H -3.364932 0.779818 -1.379890 -0.000210 -0.000263 -0.000831
7 H 0.441969 -0.145859 -3.672840 -0.000227 0.000276 -0.000554
8 H 3.183281 0.090454 -2.031610 -0.000023 -0.000090 -0.000181
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.04 |
----------------------------------------
| WALL | 0.04 | 33.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 35 -225.35931782 -3.3D-06 0.00083 0.00031 0.00084 0.00245 4241.5
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4237.7
Time prior to 1st pass: 4237.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593206506 -3.49D+02 1.41D-05 5.20D-06 4248.7
d= 0,ls=0.0,diis 2 -225.3593214406 -7.90D-07 2.20D-06 5.70D-08 4259.7
Total DFT energy = -225.359321440602
One electron energy = -551.326997751173
Coulomb energy = 231.630023278030
Exchange-Corr. energy = -29.384517712006
Nuclear repulsion energy = 123.722170744546
Numeric. integr. density = 31.999998695520
Total iterative time = 22.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030686D+01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055296D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405690 3 O s 35 0.272499 2 C s
68 0.253526 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305701D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298374 1 N s 93 0.297061 4 N s
64 -0.279292 3 O s 68 -0.196343 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911047D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357598 1 N s 93 -0.358719 4 N s
10 0.181579 1 N s 97 -0.181891 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220561D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319963 2 C s 7 0.193141 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593177D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209562 4 N pz 36 0.173564 2 C px
7 -0.159141 1 N px 128 0.155466 6 H s
138 -0.151432 7 H s
Vector 10 Occ=2.000000D+00 E=-5.465917D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205942 1 N pz 94 0.168993 4 N px
Vector 11 Occ=2.000000D+00 E=-4.785992D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237175 4 N px 9 -0.182947 1 N pz
118 -0.174289 5 H s 148 0.175077 8 H s
90 0.164839 4 N px 7 0.154206 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352171D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247042 2 C py 66 0.193772 3 O py
33 0.166320 2 C py 70 0.159759 3 O py
95 0.159495 4 N py 8 0.152930 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256801D-01
MO Center= 5.6D-01, -7.1D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310283 3 O s 67 0.284421 3 O pz
64 0.227726 3 O s 63 0.203661 3 O pz
38 -0.190030 2 C pz 71 0.183650 3 O pz
65 0.165998 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916092D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302595 4 N py 99 0.276407 4 N py
8 -0.270702 1 N py 12 -0.245808 1 N py
91 0.205193 4 N py 4 -0.183415 1 N py
Vector 15 Occ=2.000000D+00 E=-2.895582D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299092 3 O py 70 0.260944 3 O py
62 0.204505 3 O py 8 -0.179508 1 N py
65 0.167497 3 O px 12 -0.161107 1 N py
69 0.151410 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708344D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309539 3 O px 69 0.276917 3 O px
61 0.213985 3 O px 67 -0.192412 3 O pz
71 -0.172111 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.500081D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838200 6 H s 140 -0.840622 7 H s
43 0.829631 2 C s 101 0.403495 4 N s
14 0.400709 1 N s 120 -0.333080 5 H s
150 -0.330777 8 H s 10 0.291521 1 N s
97 0.290536 4 N s 139 -0.260733 7 H s
Vector 18 Occ=0.000000D+00 E= 2.154753D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.120869 5 H s 140 -1.117897 7 H s
130 1.111487 6 H s 150 -1.112035 8 H s
44 1.031091 2 C px 46 -0.593246 2 C pz
15 0.466086 1 N px 104 -0.404740 4 N pz
139 -0.263632 7 H s 129 0.261605 6 H s
Vector 19 Occ=0.000000D+00 E= 2.183430D-02
MO Center= -2.7D-01, 8.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.646726 8 H s 120 1.629525 5 H s
130 -1.473693 6 H s 140 -1.461514 7 H s
43 1.147772 2 C s 14 -0.738461 1 N s
101 -0.734757 4 N s 17 -0.520119 1 N pz
39 0.479120 2 C s 104 -0.456004 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.019498D-02
MO Center= -3.0D-02, 3.4D-02, -2.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.332333 5 H s 150 -1.304664 8 H s
130 -0.914883 6 H s 140 0.891790 7 H s
41 0.545005 2 C py 17 -0.501297 1 N pz
14 0.418390 1 N s 101 -0.417666 4 N s
129 -0.419209 6 H s 139 0.416967 7 H s
Vector 21 Occ=0.000000D+00 E= 4.544662D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.538699 6 H s 140 -2.550944 7 H s
150 1.834666 8 H s 120 -1.817286 5 H s
102 -0.729615 4 N px 17 0.675165 1 N pz
14 -0.607026 1 N s 101 0.604088 4 N s
119 -0.374371 5 H s 149 0.370770 8 H s
Vector 22 Occ=0.000000D+00 E= 6.542242D-02
MO Center= 7.3D-02, -9.3D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.953194 2 C s 14 -2.378399 1 N s
72 -2.365964 3 O s 101 -2.369881 4 N s
120 -1.160009 5 H s 150 -1.145576 8 H s
39 0.895268 2 C s 140 -0.533752 7 H s
10 0.530742 1 N s 97 0.532094 4 N s
Vector 23 Occ=0.000000D+00 E= 6.915694D-02
MO Center= 2.4D-02, 5.8D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.983160 2 C py 104 -0.634218 4 N pz
15 0.588899 1 N px 150 -0.591629 8 H s
120 0.563343 5 H s 101 -0.536996 4 N s
74 -0.515600 3 O py 16 -0.473481 1 N py
44 0.461807 2 C px 14 0.459028 1 N s
Vector 24 Occ=0.000000D+00 E= 8.852367D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.197580 2 C s 46 -4.706096 2 C pz
101 -3.770148 4 N s 14 -3.751117 1 N s
44 -2.706305 2 C px 72 1.970263 3 O s
130 -1.884411 6 H s 140 -1.890754 7 H s
102 1.262394 4 N px 15 -1.096087 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135971D-01
MO Center= 1.1D-01, -8.2D-04, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.009683 2 C px 14 5.844711 1 N s
101 -5.690855 4 N s 46 -3.950589 2 C pz
150 -3.638192 8 H s 120 3.571850 5 H s
15 0.922916 1 N px 104 -0.916591 4 N pz
73 -0.762485 3 O px 129 -0.723915 6 H s
Vector 26 Occ=0.000000D+00 E= 1.150275D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.331600 2 C s 149 -1.804718 8 H s
119 -1.773143 5 H s 43 1.545262 2 C s
72 -1.356132 3 O s 10 1.206133 1 N s
97 1.199693 4 N s 102 1.139884 4 N px
130 1.031945 6 H s 139 -1.018769 7 H s
Vector 27 Occ=0.000000D+00 E= 1.237563D-01
MO Center= -2.7D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.085604 4 N s 14 2.900773 1 N s
43 -1.990244 2 C s 39 -1.529067 2 C s
103 -1.460451 4 N py 16 1.436809 1 N py
46 1.155473 2 C pz 139 -0.794860 7 H s
129 -0.761243 6 H s 120 -0.733465 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337048D-01
MO Center= -4.4D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.707921 1 N pz 44 2.688909 2 C px
104 -2.050838 4 N pz 102 -1.835391 4 N px
46 -1.689014 2 C pz 130 1.486551 6 H s
140 -1.488133 7 H s 129 1.433297 6 H s
139 -1.424556 7 H s 119 -1.139055 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354277D-01
MO Center= -4.9D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.897782 2 C s 39 2.495695 2 C s
15 -1.991020 1 N px 14 1.927982 1 N s
101 1.927074 4 N s 104 -1.910043 4 N pz
150 -1.726751 8 H s 120 -1.712371 5 H s
46 1.202837 2 C pz 97 -1.124284 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472634D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.872900 4 N px 15 2.167355 1 N px
17 -2.104034 1 N pz 130 2.068731 6 H s
140 -2.060262 7 H s 101 1.745878 4 N s
44 -1.716569 2 C px 14 -1.692877 1 N s
119 1.126170 5 H s 149 -1.123916 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569101D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.233035 5 H s 150 2.213111 8 H s
130 -2.006719 6 H s 140 -1.968528 7 H s
72 1.297925 3 O s 17 -1.116310 1 N pz
104 -1.069234 4 N pz 149 -0.938702 8 H s
119 -0.930091 5 H s 97 0.895655 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728005D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.991997 6 H s 140 2.998028 7 H s
150 -2.796269 8 H s 120 2.770024 5 H s
102 1.597756 4 N px 17 -1.468831 1 N pz
14 1.135758 1 N s 101 -1.137112 4 N s
139 -0.941829 7 H s 129 0.912190 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925130D-01
MO Center= -9.6D-02, 5.1D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.641812 4 N s 14 5.608898 1 N s
139 3.658761 7 H s 129 -3.600567 6 H s
16 2.701250 1 N py 102 2.670715 4 N px
17 -2.591875 1 N pz 45 -2.358304 2 C py
103 2.327337 4 N py 140 1.408077 7 H s
Vector 34 Occ=0.000000D+00 E= 2.031932D-01
MO Center= -2.0D-01, 8.2D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.179961 2 C s 17 -3.497191 1 N pz
129 -3.236587 6 H s 139 -3.175758 7 H s
104 -2.756049 4 N pz 102 -2.555633 4 N px
149 2.374761 8 H s 119 2.276347 5 H s
39 1.627190 2 C s 101 -1.499325 4 N s
Vector 35 Occ=0.000000D+00 E= 2.142468D-01
MO Center= -1.8D-01, 3.9D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.280179 5 H s 149 -4.171858 8 H s
102 3.326825 4 N px 17 -3.210302 1 N pz
14 -2.677356 1 N s 101 2.436795 4 N s
120 1.376461 5 H s 150 -1.369404 8 H s
15 1.152797 1 N px 97 1.077715 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412971D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850483 2 C s 14 -13.224881 1 N s
101 -13.246569 4 N s 39 5.812412 2 C s
46 -3.292302 2 C pz 129 2.749007 6 H s
139 2.736812 7 H s 15 -2.173581 1 N px
149 1.937009 8 H s 44 -1.917959 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489007D-01
MO Center= 1.1D-01, 1.4D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.130137 1 N s 101 -10.105095 4 N s
44 5.136833 2 C px 15 4.444538 1 N px
104 -3.854293 4 N pz 46 -2.867450 2 C pz
120 2.271494 5 H s 150 -2.263351 8 H s
102 2.247626 4 N px 10 -2.170737 1 N s
Vector 38 Occ=0.000000D+00 E= 2.609462D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.453896 2 C s 72 -4.903747 3 O s
75 4.013846 3 O pz 43 3.819422 2 C s
46 -3.474931 2 C pz 17 2.569112 1 N pz
73 2.341522 3 O px 102 1.928166 4 N px
44 -1.903044 2 C px 101 -1.782601 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837195D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626179 2 C py 74 -2.407735 3 O py
17 -1.608516 1 N pz 102 1.482002 4 N px
119 1.074522 5 H s 149 -1.039556 8 H s
103 -0.862682 4 N py 101 -0.838384 4 N s
140 0.799007 7 H s 130 -0.788758 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900589D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.923082 1 N s 101 4.932834 4 N s
39 -4.797853 2 C s 46 1.841460 2 C pz
97 1.613813 4 N s 10 1.600429 1 N s
149 -1.415868 8 H s 129 -1.360711 6 H s
119 -1.350693 5 H s 139 -1.322954 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226566D-01
MO Center= 5.3D-01, -4.4D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.204214 1 N s 101 -10.513525 4 N s
44 8.285157 2 C px 46 -4.424800 2 C pz
73 -2.700507 3 O px 150 -2.556215 8 H s
120 2.465811 5 H s 40 2.317469 2 C px
119 -2.323906 5 H s 149 2.133853 8 H s
Vector 42 Occ=0.000000D+00 E= 3.237952D-01
MO Center= 3.4D-01, -5.2D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.305353 3 O s 101 -6.987140 4 N s
43 6.084571 2 C s 14 -5.855142 1 N s
46 -4.583505 2 C pz 44 -2.094501 2 C px
104 -1.945019 4 N pz 149 1.932692 8 H s
68 -1.901563 3 O s 130 -1.758738 6 H s
Vector 43 Occ=0.000000D+00 E= 3.890601D-01
MO Center= -4.9D-02, 4.0D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.156988 4 N s 14 2.124529 1 N s
44 2.000724 2 C px 129 -1.333776 6 H s
139 1.329575 7 H s 46 -1.177472 2 C pz
40 -1.097014 2 C px 100 0.957035 4 N pz
140 -0.899866 7 H s 130 0.895296 6 H s
Vector 44 Occ=0.000000D+00 E= 4.207557D-01
MO Center= 6.5D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.204331 3 O s 42 -3.155543 2 C pz
119 -2.572036 5 H s 149 -2.562841 8 H s
46 -2.247246 2 C pz 14 -2.022330 1 N s
101 -2.005970 4 N s 129 1.989470 6 H s
139 1.973019 7 H s 40 -1.825762 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924633D-01
MO Center= -8.0D-01, 1.5D-01, -3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.216643 6 H s 39 3.085438 2 C s
139 2.579704 7 H s 44 -2.392794 2 C px
15 -2.347833 1 N px 40 -1.917933 2 C px
104 1.640231 4 N pz 119 -1.639457 5 H s
149 1.307651 8 H s 43 1.290435 2 C s
Vector 46 Occ=0.000000D+00 E= 4.938084D-01
MO Center= 1.5D-01, 2.4D-02, -7.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.654239 2 C s 43 5.835057 2 C s
35 -3.715573 2 C s 101 -3.229876 4 N s
14 -2.992215 1 N s 72 -2.536343 3 O s
104 -2.135327 4 N pz 56 -2.055686 2 C dyy
58 -2.008114 2 C dzz 53 -1.942389 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.403069D-01
MO Center= -4.0D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.859297 2 C s 14 -9.405807 1 N s
101 -9.371724 4 N s 43 7.939699 2 C s
10 -4.628372 1 N s 97 -4.577301 4 N s
35 -4.533945 2 C s 149 3.254787 8 H s
119 3.205129 5 H s 42 -2.893774 2 C pz
center of mass
--------------
x = 0.03431338 y = 0.05467887 z = 0.06511511
moments of inertia (a.u.)
------------------
164.379814610371 -5.266205011353 5.440999418554
-5.266205011353 330.459692526249 19.390507990932
5.440999418554 19.390507990932 173.521483106698
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.764049 -0.131985 -0.131985 -0.500079
1 0 1 0 0.133619 -0.950172 -0.950172 2.033964
1 0 0 1 -1.317013 -0.317110 -0.317110 -0.682793
2 2 0 0 -14.641849 -57.947021 -57.947021 101.252194
2 1 1 0 -1.511588 -1.446098 -1.446098 1.380608
2 1 0 1 -2.607069 2.329171 2.329171 -7.265410
2 0 2 0 -19.512502 -10.891817 -10.891817 2.271133
2 0 1 1 0.728036 5.307167 5.307167 -9.886298
2 0 0 2 -17.309974 -54.485747 -54.485747 91.661521
Line search:
step= 1.00 grad=-3.6D-06 hess= 1.9D-08 energy= -225.359321 mode=accept
new step= 1.00 predicted energy= -225.359321
--------
Step 36
--------
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 -1.31745943 -0.05169414 0.03374347
2 C 6.0000 0.06254683 0.02060306 0.11151316
3 O 8.0000 0.66941462 -0.08925070 1.15932659
4 N 7.0000 0.69491988 0.22980814 -1.10267834
5 H 1.0000 -1.77545134 0.03586386 0.92562591
6 H 1.0000 -1.78052106 0.41413963 -0.72968396
7 H 1.0000 0.23401162 -0.07856768 -1.94339578
8 H 1.0000 1.68450913 0.04848058 -1.07501230
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7221707445
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5000791655 2.0339635113 -0.6827930472
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4260.3
Time prior to 1st pass: 4260.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593214448 -3.49D+02 2.17D-06 6.46D-08 4271.5
d= 0,ls=0.0,diis 2 -225.3593214358 9.08D-09 1.38D-06 1.72D-07 4282.9
Total DFT energy = -225.359321435764
One electron energy = -551.327530551192
Coulomb energy = 231.630638827656
Exchange-Corr. energy = -29.384600456774
Nuclear repulsion energy = 123.722170744546
Numeric. integr. density = 31.999998695503
Total iterative time = 22.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030688D+01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055321D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405704 3 O s 35 0.272494 2 C s
68 0.253532 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305893D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298378 1 N s 93 0.297076 4 N s
64 -0.279283 3 O s 68 -0.196335 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911223D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357609 1 N s 93 -0.358720 4 N s
10 0.181583 1 N s 97 -0.181890 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220719D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319961 2 C s 7 0.193142 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593316D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209570 4 N pz 36 0.173568 2 C px
7 -0.159149 1 N px 128 0.155455 6 H s
138 -0.151429 7 H s
Vector 10 Occ=2.000000D+00 E=-5.466051D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205947 1 N pz 94 0.168993 4 N px
Vector 11 Occ=2.000000D+00 E=-4.786161D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237179 4 N px 9 -0.182958 1 N pz
118 -0.174289 5 H s 148 0.175074 8 H s
90 0.164843 4 N px 7 0.154201 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352357D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247041 2 C py 66 0.193779 3 O py
33 0.166319 2 C py 70 0.159762 3 O py
95 0.159497 4 N py 8 0.152930 1 N py
Vector 13 Occ=2.000000D+00 E=-4.257031D-01
MO Center= 5.6D-01, -7.1D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310279 3 O s 67 0.284422 3 O pz
64 0.227725 3 O s 63 0.203661 3 O pz
38 -0.190030 2 C pz 71 0.183646 3 O pz
65 0.165999 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916291D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302627 4 N py 99 0.276426 4 N py
8 -0.270671 1 N py 12 -0.245772 1 N py
91 0.205215 4 N py 4 -0.183394 1 N py
Vector 15 Occ=2.000000D+00 E=-2.895818D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299081 3 O py 70 0.260930 3 O py
62 0.204498 3 O py 8 -0.179558 1 N py
65 0.167516 3 O px 12 -0.161147 1 N py
69 0.151423 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708584D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309530 3 O px 69 0.276905 3 O px
61 0.213980 3 O px 67 -0.192408 3 O pz
71 -0.172104 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.500121D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838132 6 H s 140 -0.840568 7 H s
43 0.829542 2 C s 101 0.403516 4 N s
14 0.400728 1 N s 120 -0.333124 5 H s
150 -0.330821 8 H s 10 0.291517 1 N s
97 0.290533 4 N s 139 -0.260715 7 H s
Vector 18 Occ=0.000000D+00 E= 2.152937D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.120877 5 H s 140 -1.117757 7 H s
130 1.111353 6 H s 150 -1.112037 8 H s
44 1.031030 2 C px 46 -0.593208 2 C pz
15 0.466070 1 N px 104 -0.404715 4 N pz
139 -0.263631 7 H s 129 0.261604 6 H s
Vector 19 Occ=0.000000D+00 E= 2.183218D-02
MO Center= -2.7D-01, 8.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.646683 8 H s 120 1.629442 5 H s
130 -1.473674 6 H s 140 -1.461521 7 H s
43 1.147788 2 C s 14 -0.738440 1 N s
101 -0.734719 4 N s 17 -0.520103 1 N pz
39 0.479102 2 C s 104 -0.455997 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.018557D-02
MO Center= -3.0D-02, 3.4D-02, -1.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.331822 5 H s 150 -1.304101 8 H s
130 -0.914002 6 H s 140 0.890856 7 H s
41 0.545118 2 C py 17 -0.501040 1 N pz
14 0.418141 1 N s 101 -0.417448 4 N s
129 -0.419048 6 H s 139 0.416796 7 H s
Vector 21 Occ=0.000000D+00 E= 4.544216D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.539013 6 H s 140 -2.551240 7 H s
150 1.834869 8 H s 120 -1.817492 5 H s
102 -0.729703 4 N px 17 0.675349 1 N pz
14 -0.606987 1 N s 101 0.604067 4 N s
119 -0.374380 5 H s 149 0.370780 8 H s
Vector 22 Occ=0.000000D+00 E= 6.541956D-02
MO Center= 7.3D-02, -9.5D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.952790 2 C s 14 -2.378185 1 N s
72 -2.366005 3 O s 101 -2.369621 4 N s
120 -1.160069 5 H s 150 -1.145571 8 H s
39 0.895276 2 C s 140 -0.533677 7 H s
10 0.530730 1 N s 97 0.532098 4 N s
Vector 23 Occ=0.000000D+00 E= 6.915194D-02
MO Center= 2.4D-02, 5.9D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.983094 2 C py 104 -0.634227 4 N pz
15 0.588926 1 N px 150 -0.591774 8 H s
120 0.563390 5 H s 101 -0.537017 4 N s
74 -0.515544 3 O py 16 -0.473410 1 N py
44 0.461782 2 C px 14 0.458900 1 N s
Vector 24 Occ=0.000000D+00 E= 8.852148D-02
MO Center= 3.5D-01, -3.3D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.197895 2 C s 46 -4.706079 2 C pz
101 -3.770271 4 N s 14 -3.751222 1 N s
44 -2.706278 2 C px 72 1.970145 3 O s
130 -1.884417 6 H s 140 -1.890770 7 H s
102 1.262385 4 N px 15 -1.096087 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135942D-01
MO Center= 1.1D-01, -8.6D-04, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.009580 2 C px 14 5.844662 1 N s
101 -5.690867 4 N s 46 -3.950512 2 C pz
150 -3.638192 8 H s 120 3.571999 5 H s
15 0.922978 1 N px 104 -0.916509 4 N pz
73 -0.762483 3 O px 129 -0.723850 6 H s
Vector 26 Occ=0.000000D+00 E= 1.150262D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.331758 2 C s 149 -1.804659 8 H s
119 -1.773188 5 H s 43 1.545262 2 C s
72 -1.355987 3 O s 10 1.206099 1 N s
97 1.199670 4 N s 102 1.139854 4 N px
130 1.031806 6 H s 139 -1.018669 7 H s
Vector 27 Occ=0.000000D+00 E= 1.237535D-01
MO Center= -2.7D-01, 1.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.085443 4 N s 14 2.900405 1 N s
43 -1.990002 2 C s 39 -1.528949 2 C s
103 -1.460462 4 N py 16 1.436804 1 N py
46 1.155356 2 C pz 139 -0.794962 7 H s
129 -0.761299 6 H s 120 -0.733456 5 H s
Vector 28 Occ=0.000000D+00 E= 1.337020D-01
MO Center= -4.4D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.707859 1 N pz 44 2.689074 2 C px
104 -2.050773 4 N pz 102 -1.835318 4 N px
46 -1.689173 2 C pz 130 1.486503 6 H s
140 -1.488061 7 H s 129 1.433273 6 H s
139 -1.424474 7 H s 119 -1.139005 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354258D-01
MO Center= -4.9D-01, 1.2D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.897351 2 C s 39 2.495522 2 C s
15 -1.990909 1 N px 14 1.928268 1 N s
101 1.927372 4 N s 104 -1.910022 4 N pz
150 -1.726857 8 H s 120 -1.712461 5 H s
46 1.202925 2 C pz 97 -1.124389 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472616D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.872937 4 N px 15 2.167350 1 N px
17 -2.104081 1 N pz 130 2.068558 6 H s
140 -2.060070 7 H s 101 1.745766 4 N s
44 -1.716551 2 C px 14 -1.692776 1 N s
119 1.126078 5 H s 149 -1.123823 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569048D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.232961 5 H s 150 2.213088 8 H s
130 -2.006782 6 H s 140 -1.968659 7 H s
72 1.297963 3 O s 17 -1.116316 1 N pz
104 -1.069314 4 N pz 149 -0.938660 8 H s
119 -0.930032 5 H s 97 0.895522 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727966D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.992193 6 H s 140 2.998171 7 H s
150 -2.796075 8 H s 120 2.769868 5 H s
102 1.597480 4 N px 17 -1.468700 1 N pz
14 1.135692 1 N s 101 -1.137082 4 N s
139 -0.941778 7 H s 129 0.912124 6 H s
Vector 33 Occ=0.000000D+00 E= 1.925115D-01
MO Center= -9.6D-02, 5.1D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.641514 4 N s 14 5.608536 1 N s
139 3.658747 7 H s 129 -3.600572 6 H s
16 2.701269 1 N py 102 2.670858 4 N px
17 -2.592059 1 N pz 45 -2.358348 2 C py
103 2.327322 4 N py 140 1.408054 7 H s
Vector 34 Occ=0.000000D+00 E= 2.031897D-01
MO Center= -2.0D-01, 8.2D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.180606 2 C s 17 -3.497132 1 N pz
129 -3.236403 6 H s 139 -3.175596 7 H s
104 -2.756046 4 N pz 102 -2.555540 4 N px
149 2.374745 8 H s 119 2.276401 5 H s
39 1.627502 2 C s 101 -1.499782 4 N s
Vector 35 Occ=0.000000D+00 E= 2.142429D-01
MO Center= -1.8D-01, 3.9D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.280099 5 H s 149 -4.171823 8 H s
102 3.326750 4 N px 17 -3.210182 1 N pz
14 -2.677621 1 N s 101 2.437132 4 N s
120 1.376537 5 H s 150 -1.369497 8 H s
15 1.152789 1 N px 97 1.077713 4 N s
Vector 36 Occ=0.000000D+00 E= 2.412940D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850283 2 C s 14 -13.224641 1 N s
101 -13.246049 4 N s 39 5.812210 2 C s
46 -3.292180 2 C pz 129 2.749086 6 H s
139 2.736887 7 H s 15 -2.173625 1 N px
149 1.936800 8 H s 44 -1.917970 2 C px
Vector 37 Occ=0.000000D+00 E= 2.488973D-01
MO Center= 1.1D-01, 1.4D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.129935 1 N s 101 -10.105183 4 N s
44 5.136792 2 C px 15 4.444532 1 N px
104 -3.854299 4 N pz 46 -2.867470 2 C pz
120 2.271542 5 H s 150 -2.263418 8 H s
102 2.247701 4 N px 10 -2.170740 1 N s
Vector 38 Occ=0.000000D+00 E= 2.609421D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.453493 2 C s 72 -4.903710 3 O s
75 4.013814 3 O pz 43 3.819166 2 C s
46 -3.474854 2 C pz 17 2.569177 1 N pz
73 2.341505 3 O px 102 1.928230 4 N px
44 -1.902989 2 C px 101 -1.782200 4 N s
Vector 39 Occ=0.000000D+00 E= 2.837133D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626197 2 C py 74 -2.407738 3 O py
17 -1.608563 1 N pz 102 1.482080 4 N px
119 1.074567 5 H s 149 -1.039576 8 H s
103 -0.862667 4 N py 101 -0.838565 4 N s
140 0.799036 7 H s 130 -0.788783 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900455D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.923456 1 N s 101 4.933265 4 N s
39 -4.798232 2 C s 46 1.841657 2 C pz
97 1.613697 4 N s 10 1.600306 1 N s
149 -1.415858 8 H s 129 -1.361008 6 H s
119 -1.350641 5 H s 139 -1.323225 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226503D-01
MO Center= 5.3D-01, -4.4D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.203990 1 N s 101 -10.513727 4 N s
44 8.285029 2 C px 46 -4.424944 2 C pz
73 -2.700493 3 O px 150 -2.556193 8 H s
120 2.465842 5 H s 40 2.317443 2 C px
119 -2.323872 5 H s 149 2.133935 8 H s
Vector 42 Occ=0.000000D+00 E= 3.237891D-01
MO Center= 3.4D-01, -5.2D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.305344 3 O s 101 -6.987145 4 N s
43 6.084961 2 C s 14 -5.856010 1 N s
46 -4.583423 2 C pz 44 -2.094888 2 C px
104 -1.945022 4 N pz 149 1.932738 8 H s
68 -1.901561 3 O s 130 -1.758750 6 H s
Vector 43 Occ=0.000000D+00 E= 3.890446D-01
MO Center= -4.9D-02, 4.0D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.157456 4 N s 14 2.124956 1 N s
44 2.001060 2 C px 129 -1.333754 6 H s
139 1.329569 7 H s 46 -1.177679 2 C pz
40 -1.096893 2 C px 100 0.956963 4 N pz
140 -0.899826 7 H s 130 0.895251 6 H s
Vector 44 Occ=0.000000D+00 E= 4.207475D-01
MO Center= 6.5D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.204466 3 O s 42 -3.155499 2 C pz
119 -2.572026 5 H s 149 -2.562830 8 H s
46 -2.247224 2 C pz 14 -2.022124 1 N s
101 -2.005748 4 N s 129 1.989397 6 H s
139 1.972938 7 H s 40 -1.825732 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924609D-01
MO Center= -8.0D-01, 1.5D-01, -3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.216545 6 H s 39 3.086591 2 C s
139 2.579504 7 H s 44 -2.392764 2 C px
15 -2.347920 1 N px 40 -1.917972 2 C px
104 1.640028 4 N pz 119 -1.639501 5 H s
149 1.307564 8 H s 43 1.290935 2 C s
Vector 46 Occ=0.000000D+00 E= 4.938043D-01
MO Center= 1.5D-01, 2.4D-02, -7.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.654388 2 C s 43 5.835169 2 C s
35 -3.715622 2 C s 101 -3.230135 4 N s
14 -2.992371 1 N s 72 -2.536311 3 O s
104 -2.135430 4 N pz 56 -2.055704 2 C dyy
58 -2.008124 2 C dzz 53 -1.942425 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.403022D-01
MO Center= -4.0D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.858860 2 C s 14 -9.405675 1 N s
101 -9.371594 4 N s 43 7.939406 2 C s
10 -4.628425 1 N s 97 -4.577359 4 N s
35 -4.533801 2 C s 149 3.254799 8 H s
119 3.205121 5 H s 42 -2.893779 2 C pz
center of mass
--------------
x = 0.03431338 y = 0.05467887 z = 0.06511511
moments of inertia (a.u.)
------------------
164.379814610371 -5.266205011353 5.440999418554
-5.266205011353 330.459692526249 19.390507990932
5.440999418554 19.390507990932 173.521483106698
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.764133 -0.132027 -0.132027 -0.500079
1 0 1 0 0.133641 -0.950161 -0.950161 2.033964
1 0 0 1 -1.317155 -0.317181 -0.317181 -0.682793
2 2 0 0 -14.641155 -57.946674 -57.946674 101.252194
2 1 1 0 -1.511796 -1.446202 -1.446202 1.380608
2 1 0 1 -2.607089 2.329161 2.329161 -7.265410
2 0 2 0 -19.512066 -10.891599 -10.891599 2.271133
2 0 1 1 0.728102 5.307200 5.307200 -9.886298
2 0 0 2 -17.309256 -54.485388 -54.485388 91.661521
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489637 -0.097688 0.063766 0.000105 0.000077 0.000749
2 C 0.118196 0.038934 0.210729 0.000043 -0.000050 0.000235
3 O 1.265010 -0.168659 2.190810 0.000018 -0.000081 0.000060
4 N 1.313208 0.434274 -2.083760 0.000355 0.000011 0.000444
5 H -3.355117 0.067773 1.749179 -0.000027 0.000113 0.000077
6 H -3.364697 0.782610 -1.378903 -0.000219 -0.000241 -0.000824
7 H 0.442218 -0.148471 -3.672486 -0.000243 0.000257 -0.000564
8 H 3.183261 0.091615 -2.031479 -0.000033 -0.000086 -0.000177
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.93 |
----------------------------------------
| WALL | 0.04 | 32.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 36 -225.35932144 -3.6D-06 0.00082 0.00031 0.00094 0.00279 4326.3
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4322.4
Time prior to 1st pass: 4322.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593243154 -3.49D+02 1.58D-05 6.39D-06 4333.5
d= 0,ls=0.0,diis 2 -225.3593252781 -9.63D-07 3.65D-06 1.45D-07 4344.6
Total DFT energy = -225.359325278127
One electron energy = -551.326720718717
Coulomb energy = 231.629940197225
Exchange-Corr. energy = -29.384533862506
Nuclear repulsion energy = 123.721989105871
Numeric. integr. density = 31.999998574887
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030688D+01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055301D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405670 3 O s 35 0.272525 2 C s
68 0.253513 3 O s
Vector 6 Occ=2.000000D+00 E=-9.305843D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298346 1 N s 93 0.297076 4 N s
64 -0.279297 3 O s 68 -0.196347 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911108D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357610 1 N s 93 -0.358691 4 N s
10 0.181575 1 N s 97 -0.181862 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220464D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319932 2 C s 7 0.193150 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592960D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209553 4 N pz 36 0.173502 2 C px
7 -0.159046 1 N px 128 0.155443 6 H s
138 -0.151456 7 H s
Vector 10 Occ=2.000000D+00 E=-5.465549D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205862 1 N pz 94 0.168991 4 N px
Vector 11 Occ=2.000000D+00 E=-4.785537D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237168 4 N px 9 -0.182876 1 N pz
118 -0.174259 5 H s 148 0.175006 8 H s
90 0.164829 4 N px 7 0.154349 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352284D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247061 2 C py 66 0.193800 3 O py
33 0.166333 2 C py 70 0.159782 3 O py
95 0.159461 4 N py 8 0.152839 1 N py
Vector 13 Occ=2.000000D+00 E=-4.256834D-01
MO Center= 5.6D-01, -7.1D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310320 3 O s 67 0.284448 3 O pz
64 0.227735 3 O s 63 0.203679 3 O pz
38 -0.189967 2 C pz 71 0.183669 3 O pz
65 0.165951 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916394D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302466 4 N py 99 0.276256 4 N py
8 -0.270700 1 N py 12 -0.245781 1 N py
91 0.205111 4 N py 4 -0.183421 1 N py
Vector 15 Occ=2.000000D+00 E=-2.896141D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299086 3 O py 70 0.260931 3 O py
62 0.204500 3 O py 8 -0.179148 1 N py
65 0.167490 3 O px 12 -0.160730 1 N py
69 0.151401 3 O px
Vector 16 Occ=2.000000D+00 E=-2.707975D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309545 3 O px 69 0.276935 3 O px
61 0.213986 3 O px 67 -0.192372 3 O pz
71 -0.172085 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.498131D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838196 6 H s 140 -0.840535 7 H s
43 0.830009 2 C s 101 0.403196 4 N s
14 0.400517 1 N s 120 -0.333385 5 H s
150 -0.331115 8 H s 10 0.291411 1 N s
97 0.290463 4 N s 139 -0.260488 7 H s
Vector 18 Occ=0.000000D+00 E= 2.143505D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.119409 5 H s 140 -1.117997 7 H s
130 1.111854 6 H s 150 -1.110960 8 H s
44 1.030302 2 C px 46 -0.592684 2 C pz
15 0.466061 1 N px 104 -0.404698 4 N pz
139 -0.263833 7 H s 129 0.261878 6 H s
Vector 19 Occ=0.000000D+00 E= 2.185266D-02
MO Center= -2.7D-01, 8.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.646192 8 H s 120 1.630332 5 H s
130 -1.474711 6 H s 140 -1.462571 7 H s
43 1.150410 2 C s 14 -0.739470 1 N s
101 -0.735959 4 N s 17 -0.519546 1 N pz
39 0.479976 2 C s 104 -0.455564 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.012664D-02
MO Center= -2.9D-02, 3.4D-02, -3.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.336575 5 H s 150 -1.311014 8 H s
130 -0.916305 6 H s 140 0.894817 7 H s
41 0.543907 2 C py 17 -0.502500 1 N pz
14 0.422681 1 N s 101 -0.421712 4 N s
129 -0.419713 6 H s 139 0.417556 7 H s
Vector 21 Occ=0.000000D+00 E= 4.546081D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.534601 6 H s 140 -2.546346 7 H s
150 1.830251 8 H s 120 -1.813484 5 H s
102 -0.727669 4 N px 17 0.672831 1 N pz
14 -0.604188 1 N s 101 0.601418 4 N s
119 -0.373660 5 H s 149 0.370266 8 H s
Vector 22 Occ=0.000000D+00 E= 6.540961D-02
MO Center= 7.3D-02, -8.2D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.954526 2 C s 14 -2.378311 1 N s
72 -2.366186 3 O s 101 -2.370454 4 N s
120 -1.159715 5 H s 150 -1.146069 8 H s
39 0.896549 2 C s 140 -0.533908 7 H s
10 0.530505 1 N s 97 0.531765 4 N s
Vector 23 Occ=0.000000D+00 E= 6.916244D-02
MO Center= 2.4D-02, 5.7D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.983542 2 C py 104 -0.633496 4 N pz
150 -0.592551 8 H s 15 0.589490 1 N px
120 0.565517 5 H s 101 -0.530069 4 N s
74 -0.515227 3 O py 16 -0.473611 1 N py
14 0.455514 1 N s 44 0.457264 2 C px
Vector 24 Occ=0.000000D+00 E= 8.853164D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.198841 2 C s 46 -4.707055 2 C pz
14 -3.752929 1 N s 101 -3.770691 4 N s
44 -2.707429 2 C px 72 1.971115 3 O s
130 -1.886491 6 H s 140 -1.892688 7 H s
102 1.261851 4 N px 15 -1.096115 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135780D-01
MO Center= 1.1D-01, -3.2D-04, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.004709 2 C px 14 5.840937 1 N s
101 -5.696700 4 N s 46 -3.949570 2 C pz
150 -3.634987 8 H s 120 3.573485 5 H s
15 0.923349 1 N px 104 -0.913491 4 N pz
73 -0.763272 3 O px 129 -0.723122 6 H s
Vector 26 Occ=0.000000D+00 E= 1.150705D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.331034 2 C s 149 -1.806797 8 H s
119 -1.777809 5 H s 43 1.544425 2 C s
72 -1.356287 3 O s 10 1.205851 1 N s
97 1.199782 4 N s 102 1.142812 4 N px
130 1.030719 6 H s 139 -1.015641 7 H s
Vector 27 Occ=0.000000D+00 E= 1.237112D-01
MO Center= -2.7D-01, 9.9D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.084732 4 N s 14 2.909515 1 N s
43 -1.989106 2 C s 39 -1.531920 2 C s
103 -1.460314 4 N py 16 1.436436 1 N py
46 1.151106 2 C pz 139 -0.792689 7 H s
129 -0.761547 6 H s 120 -0.730894 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336837D-01
MO Center= -4.4D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.701261 1 N pz 44 2.700378 2 C px
104 -2.051156 4 N pz 102 -1.827562 4 N px
46 -1.696924 2 C pz 130 1.491800 6 H s
140 -1.489699 7 H s 129 1.431636 6 H s
139 -1.422394 7 H s 119 -1.130749 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354531D-01
MO Center= -4.9D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.902673 2 C s 39 2.501219 2 C s
15 -1.990040 1 N px 14 1.922900 1 N s
101 1.919962 4 N s 104 -1.912370 4 N pz
150 -1.726588 8 H s 120 -1.710811 5 H s
46 1.197588 2 C pz 97 -1.125227 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472710D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.880275 4 N px 15 2.163822 1 N px
17 -2.113990 1 N pz 130 2.060885 6 H s
140 -2.054732 7 H s 101 1.743407 4 N s
44 -1.723821 2 C px 14 -1.692346 1 N s
119 1.128306 5 H s 149 -1.127234 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569253D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.233212 5 H s 150 2.214041 8 H s
130 -2.007504 6 H s 140 -1.968942 7 H s
72 1.296642 3 O s 17 -1.112340 1 N pz
104 -1.067532 4 N pz 149 -0.938008 8 H s
119 -0.931431 5 H s 97 0.894115 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727943D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.989556 6 H s 140 2.995252 7 H s
150 -2.795001 8 H s 120 2.769445 5 H s
102 1.593835 4 N px 17 -1.464248 1 N pz
14 1.133424 1 N s 101 -1.135832 4 N s
139 -0.944705 7 H s 129 0.915371 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924857D-01
MO Center= -9.4D-02, 5.2D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.639600 4 N s 14 5.610277 1 N s
139 3.655248 7 H s 129 -3.597301 6 H s
16 2.707137 1 N py 102 2.669612 4 N px
17 -2.584734 1 N pz 45 -2.362743 2 C py
103 2.333150 4 N py 140 1.405387 7 H s
Vector 34 Occ=0.000000D+00 E= 2.031253D-01
MO Center= -2.0D-01, 8.2D-02, -3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.196791 2 C s 17 -3.496047 1 N pz
129 -3.240227 6 H s 139 -3.176462 7 H s
104 -2.756444 4 N pz 102 -2.550913 4 N px
149 2.369770 8 H s 119 2.272791 5 H s
39 1.622803 2 C s 101 -1.503061 4 N s
Vector 35 Occ=0.000000D+00 E= 2.143183D-01
MO Center= -1.8D-01, 3.9D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.281344 5 H s 149 -4.175333 8 H s
102 3.323675 4 N px 17 -3.211746 1 N pz
14 -2.704669 1 N s 101 2.469326 4 N s
120 1.373163 5 H s 150 -1.366016 8 H s
15 1.143369 1 N px 97 1.074396 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413130D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.850660 2 C s 14 -13.226290 1 N s
101 -13.242884 4 N s 39 5.818455 2 C s
46 -3.291822 2 C pz 129 2.750905 6 H s
139 2.740283 7 H s 15 -2.173041 1 N px
149 1.936402 8 H s 44 -1.919541 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489086D-01
MO Center= 1.1D-01, 1.4D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.122958 1 N s 101 -10.107440 4 N s
44 5.136813 2 C px 15 4.448611 1 N px
104 -3.850401 4 N pz 46 -2.871103 2 C pz
120 2.276229 5 H s 102 2.262555 4 N px
150 -2.268969 8 H s 10 -2.172770 1 N s
Vector 38 Occ=0.000000D+00 E= 2.608739D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.452785 2 C s 72 -4.906118 3 O s
75 4.013828 3 O pz 43 3.785631 2 C s
46 -3.459598 2 C pz 17 2.560220 1 N pz
73 2.340713 3 O px 102 1.917520 4 N px
44 -1.900411 2 C px 104 1.775547 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.837242D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626133 2 C py 74 -2.407719 3 O py
17 -1.608715 1 N pz 102 1.484504 4 N px
119 1.073276 5 H s 149 -1.040021 8 H s
103 -0.860931 4 N py 101 -0.844128 4 N s
140 0.800015 7 H s 130 -0.790268 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900446D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.919071 1 N s 101 4.929588 4 N s
39 -4.792518 2 C s 46 1.832062 2 C pz
97 1.615103 4 N s 10 1.602121 1 N s
149 -1.416178 8 H s 119 -1.353529 5 H s
129 -1.357078 6 H s 139 -1.322075 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226391D-01
MO Center= 5.3D-01, -4.5D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.186237 1 N s 101 -10.530011 4 N s
44 8.279654 2 C px 46 -4.436490 2 C pz
73 -2.701863 3 O px 150 -2.552501 8 H s
120 2.466381 5 H s 40 2.316396 2 C px
119 -2.322570 5 H s 149 2.142381 8 H s
Vector 42 Occ=0.000000D+00 E= 3.237628D-01
MO Center= 3.4D-01, -5.2D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.299237 3 O s 101 -6.976990 4 N s
43 6.107262 2 C s 14 -5.899302 1 N s
46 -4.585017 2 C pz 44 -2.122631 2 C px
104 -1.938535 4 N pz 149 1.924875 8 H s
68 -1.901677 3 O s 130 -1.757569 6 H s
Vector 43 Occ=0.000000D+00 E= 3.889843D-01
MO Center= -4.9D-02, 4.0D-02, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.155910 4 N s 14 2.125225 1 N s
44 2.004666 2 C px 129 -1.328574 6 H s
139 1.323566 7 H s 46 -1.179131 2 C pz
40 -1.094248 2 C px 100 0.956043 4 N pz
130 0.895607 6 H s 140 -0.899687 7 H s
Vector 44 Occ=0.000000D+00 E= 4.208032D-01
MO Center= 6.5D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.203202 3 O s 42 -3.153236 2 C pz
119 -2.571576 5 H s 149 -2.561792 8 H s
46 -2.244129 2 C pz 14 -2.020194 1 N s
101 -2.004127 4 N s 129 1.988390 6 H s
139 1.972110 7 H s 40 -1.824602 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924573D-01
MO Center= -7.7D-01, 1.5D-01, -3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.203482 6 H s 39 -2.849338 2 C s
139 -2.611851 7 H s 44 2.395356 2 C px
15 2.320267 1 N px 40 1.926307 2 C px
104 -1.673671 4 N pz 119 1.629755 5 H s
149 -1.324357 8 H s 43 -1.191886 2 C s
Vector 46 Occ=0.000000D+00 E= 4.938036D-01
MO Center= 1.2D-01, 2.8D-02, -7.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.722841 2 C s 43 5.871766 2 C s
35 -3.735179 2 C s 101 -3.248217 4 N s
14 -3.026223 1 N s 72 -2.541066 3 O s
104 -2.111309 4 N pz 56 -2.065924 2 C dyy
58 -2.020076 2 C dzz 53 -1.951871 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.402484D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.823320 2 C s 14 -9.394476 1 N s
101 -9.365743 4 N s 43 7.922191 2 C s
10 -4.630337 1 N s 97 -4.581006 4 N s
35 -4.525135 2 C s 149 3.259144 8 H s
119 3.211691 5 H s 42 -2.900091 2 C pz
center of mass
--------------
x = 0.03421459 y = 0.05480276 z = 0.06483618
moments of inertia (a.u.)
------------------
164.384504602506 -5.276249764295 5.430988165281
-5.276249764295 330.453515604342 19.378813135750
5.430988165281 19.378813135750 173.518839333684
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.763229 -0.130203 -0.130203 -0.502822
1 0 1 0 0.133274 -0.952071 -0.952071 2.037416
1 0 0 1 -1.315358 -0.312417 -0.312417 -0.690524
2 2 0 0 -14.642703 -57.945443 -57.945443 101.248183
2 1 1 0 -1.511733 -1.448532 -1.448532 1.385332
2 1 0 1 -2.608539 2.327081 2.327081 -7.262701
2 0 2 0 -19.509708 -10.893058 -10.893058 2.276408
2 0 1 1 0.727684 5.303953 5.303953 -9.880222
2 0 0 2 -17.313511 -54.485239 -54.485239 91.656968
Line search:
step= 1.00 grad=-3.9D-06 hess= 7.8D-08 energy= -225.359325 mode=accept
new step= 1.00 predicted energy= -225.359325
--------
Step 37
--------
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 -1.31750401 -0.05172872 0.03343090
2 C 6.0000 0.06252223 0.02068659 0.11141561
3 O 8.0000 0.66935826 -0.08905320 1.15923560
4 N 7.0000 0.69480877 0.22984716 -1.10286017
5 H 1.0000 -1.77549438 0.03477840 0.92544419
6 H 1.0000 -1.78039224 0.41577456 -0.72908057
7 H 1.0000 0.23416495 -0.08008519 -1.94320063
8 H 1.0000 1.68450666 0.04916315 -1.07494618
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7219891059
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5028223736 2.0374155332 -0.6905240854
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4345.2
Time prior to 1st pass: 4345.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593252567 -3.49D+02 6.41D-06 4.63D-07 4356.3
d= 0,ls=0.0,diis 2 -225.3593251141 1.43D-07 4.28D-06 2.09D-06 4367.3
Total DFT energy = -225.359325114124
One electron energy = -551.327686877136
Coulomb energy = 231.631093343462
Exchange-Corr. energy = -29.384720686321
Nuclear repulsion energy = 123.721989105871
Numeric. integr. density = 31.999998574680
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030689D+01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055356D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405753 3 O s 35 0.272492 2 C s
68 0.253564 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306087D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298407 1 N s 93 0.297083 4 N s
64 -0.279227 3 O s 68 -0.196300 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911203D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357593 1 N s 93 -0.358716 4 N s
10 0.181567 1 N s 97 -0.181875 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220569D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319945 2 C s 7 0.193156 1 N px
Vector 9 Occ=2.000000D+00 E=-5.593052D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209534 4 N pz 36 0.173504 2 C px
7 -0.159053 1 N px 128 0.155455 6 H s
138 -0.151421 7 H s
Vector 10 Occ=2.000000D+00 E=-5.465655D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205841 1 N pz 94 0.168992 4 N px
Vector 11 Occ=2.000000D+00 E=-4.785638D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237178 4 N px 9 -0.182883 1 N pz
118 -0.174254 5 H s 148 0.175012 8 H s
90 0.164836 4 N px 7 0.154333 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352558D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247058 2 C py 66 0.193860 3 O py
33 0.166331 2 C py 70 0.159825 3 O py
95 0.159431 4 N py 8 0.152817 1 N py
Vector 13 Occ=2.000000D+00 E=-4.257475D-01
MO Center= 5.6D-01, -7.1D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310276 3 O s 67 0.284449 3 O pz
64 0.227708 3 O s 63 0.203681 3 O pz
38 -0.189969 2 C pz 71 0.183659 3 O pz
65 0.165959 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916507D-01
MO Center= -2.2D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302521 4 N py 99 0.276301 4 N py
8 -0.270626 1 N py 12 -0.245708 1 N py
91 0.205149 4 N py 4 -0.183371 1 N py
Vector 15 Occ=2.000000D+00 E=-2.896673D-01
MO Center= 2.0D-01, -4.3D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.299008 3 O py 70 0.260851 3 O py
62 0.204448 3 O py 8 -0.179242 1 N py
65 0.167657 3 O px 12 -0.160804 1 N py
69 0.151538 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708578D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309455 3 O px 69 0.276840 3 O px
61 0.213926 3 O px 67 -0.192340 3 O pz
71 -0.172047 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.497884D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838126 6 H s 140 -0.840440 7 H s
43 0.829908 2 C s 101 0.403221 4 N s
14 0.400546 1 N s 120 -0.333492 5 H s
150 -0.331190 8 H s 10 0.291401 1 N s
97 0.290437 4 N s 139 -0.260442 7 H s
Vector 18 Occ=0.000000D+00 E= 2.142342D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.119442 5 H s 140 -1.117815 7 H s
130 1.111615 6 H s 150 -1.110984 8 H s
44 1.030203 2 C px 46 -0.592638 2 C pz
15 0.466052 1 N px 104 -0.404689 4 N pz
139 -0.263843 7 H s 129 0.261879 6 H s
Vector 19 Occ=0.000000D+00 E= 2.185096D-02
MO Center= -2.7D-01, 8.7D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.646072 8 H s 120 1.630263 5 H s
130 -1.474767 6 H s 140 -1.462528 7 H s
43 1.150474 2 C s 14 -0.739405 1 N s
101 -0.735918 4 N s 17 -0.519581 1 N pz
39 0.479914 2 C s 104 -0.455552 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.011230D-02
MO Center= -2.9D-02, 3.4D-02, -3.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.335711 5 H s 150 -1.310190 8 H s
130 -0.914824 6 H s 140 0.893363 7 H s
41 0.544100 2 C py 17 -0.502098 1 N pz
14 0.422263 1 N s 101 -0.421275 4 N s
129 -0.419442 6 H s 139 0.417280 7 H s
Vector 21 Occ=0.000000D+00 E= 4.545553D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535134 6 H s 140 -2.546915 7 H s
150 1.830608 8 H s 120 -1.813800 5 H s
102 -0.727808 4 N px 17 0.673117 1 N pz
14 -0.604070 1 N s 101 0.601311 4 N s
119 -0.373651 5 H s 149 0.370253 8 H s
Vector 22 Occ=0.000000D+00 E= 6.540515D-02
MO Center= 7.3D-02, -8.4D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.953304 2 C s 14 -2.377647 1 N s
72 -2.366399 3 O s 101 -2.369709 4 N s
120 -1.159919 5 H s 150 -1.146172 8 H s
39 0.896582 2 C s 140 -0.533574 7 H s
10 0.530447 1 N s 97 0.531737 4 N s
Vector 23 Occ=0.000000D+00 E= 6.915557D-02
MO Center= 2.4D-02, 5.8D-02, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.983511 2 C py 104 -0.633461 4 N pz
150 -0.592760 8 H s 15 0.589524 1 N px
120 0.565527 5 H s 101 -0.530081 4 N s
74 -0.515113 3 O py 16 -0.473527 1 N py
14 0.455283 1 N s 44 0.457149 2 C px
Vector 24 Occ=0.000000D+00 E= 8.852715D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.200061 2 C s 46 -4.707078 2 C pz
14 -3.753464 1 N s 101 -3.771274 4 N s
44 -2.707439 2 C px 72 1.970735 3 O s
130 -1.886597 6 H s 140 -1.892783 7 H s
102 1.261796 4 N px 15 -1.096107 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135733D-01
MO Center= 1.1D-01, -3.1D-04, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.004629 2 C px 14 5.841057 1 N s
101 -5.696817 4 N s 46 -3.949529 2 C pz
150 -3.635123 8 H s 120 3.573608 5 H s
15 0.923287 1 N px 104 -0.913437 4 N pz
73 -0.763192 3 O px 129 -0.723166 6 H s
Vector 26 Occ=0.000000D+00 E= 1.150731D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.331296 2 C s 149 -1.806828 8 H s
119 -1.777838 5 H s 43 1.544482 2 C s
72 -1.356024 3 O s 10 1.205857 1 N s
97 1.199737 4 N s 102 1.142762 4 N px
130 1.030540 6 H s 139 -1.015622 7 H s
Vector 27 Occ=0.000000D+00 E= 1.237100D-01
MO Center= -2.7D-01, 9.9D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.084532 4 N s 14 2.909306 1 N s
43 -1.988764 2 C s 39 -1.531756 2 C s
103 -1.460286 4 N py 16 1.436492 1 N py
46 1.150873 2 C pz 139 -0.792916 7 H s
129 -0.761670 6 H s 120 -0.730833 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336821D-01
MO Center= -4.4D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.701205 1 N pz 44 2.700300 2 C px
104 -2.050660 4 N pz 102 -1.827529 4 N px
46 -1.697378 2 C pz 130 1.491874 6 H s
140 -1.489478 7 H s 129 1.431701 6 H s
139 -1.422121 7 H s 119 -1.130514 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354532D-01
MO Center= -4.9D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.902207 2 C s 39 2.501055 2 C s
15 -1.989813 1 N px 14 1.923356 1 N s
101 1.919994 4 N s 104 -1.912765 4 N pz
150 -1.726811 8 H s 120 -1.710699 5 H s
46 1.197055 2 C pz 97 -1.125511 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472709D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.880359 4 N px 15 2.163732 1 N px
17 -2.114146 1 N pz 130 2.060497 6 H s
140 -2.054478 7 H s 101 1.743213 4 N s
44 -1.723494 2 C px 14 -1.691953 1 N s
119 1.128157 5 H s 149 -1.127117 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569216D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.233326 5 H s 150 2.213864 8 H s
130 -2.007858 6 H s 140 -1.968888 7 H s
72 1.296662 3 O s 17 -1.112510 1 N pz
104 -1.067651 4 N pz 149 -0.937790 8 H s
119 -0.931322 5 H s 97 0.894006 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727936D-01
MO Center= -3.5D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.989710 6 H s 140 2.995657 7 H s
150 -2.794843 8 H s 120 2.769041 5 H s
102 1.593582 4 N px 17 -1.464012 1 N pz
14 1.133471 1 N s 101 -1.135831 4 N s
139 -0.944519 7 H s 129 0.915235 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924852D-01
MO Center= -9.4D-02, 5.2D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.639187 4 N s 14 5.609675 1 N s
139 3.655207 7 H s 129 -3.597453 6 H s
16 2.707134 1 N py 102 2.669734 4 N px
17 -2.585104 1 N pz 45 -2.362743 2 C py
103 2.333104 4 N py 140 1.405208 7 H s
Vector 34 Occ=0.000000D+00 E= 2.031219D-01
MO Center= -2.0D-01, 8.2D-02, -3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.198465 2 C s 17 -3.495810 1 N pz
129 -3.239695 6 H s 139 -3.176244 7 H s
104 -2.756437 4 N pz 102 -2.550677 4 N px
149 2.369755 8 H s 119 2.272977 5 H s
39 1.623679 2 C s 101 -1.503879 4 N s
Vector 35 Occ=0.000000D+00 E= 2.143156D-01
MO Center= -1.8D-01, 3.9D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.281191 5 H s 149 -4.175308 8 H s
102 3.323572 4 N px 17 -3.211485 1 N pz
14 -2.705248 1 N s 101 2.469676 4 N s
120 1.373198 5 H s 150 -1.366103 8 H s
15 1.143247 1 N px 97 1.074345 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413105D-01
MO Center= -1.4D-01, 6.5D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.849602 2 C s 14 -13.225770 1 N s
101 -13.241269 4 N s 39 5.817507 2 C s
46 -3.291014 2 C pz 129 2.750984 6 H s
139 2.740395 7 H s 15 -2.173263 1 N px
149 1.936042 8 H s 44 -1.919481 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489049D-01
MO Center= 1.1D-01, 1.4D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.121632 1 N s 101 -10.107342 4 N s
44 5.136312 2 C px 15 4.448505 1 N px
104 -3.850449 4 N pz 46 -2.870989 2 C pz
120 2.276155 5 H s 102 2.262739 4 N px
150 -2.268977 8 H s 10 -2.172838 1 N s
Vector 38 Occ=0.000000D+00 E= 2.608637D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.452874 2 C s 72 -4.905896 3 O s
75 4.013757 3 O pz 43 3.786894 2 C s
46 -3.460060 2 C pz 17 2.560465 1 N pz
73 2.340677 3 O px 102 1.917813 4 N px
44 -1.900645 2 C px 104 1.775527 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.837088D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626246 2 C py 74 -2.407711 3 O py
17 -1.608840 1 N pz 102 1.484759 4 N px
119 1.073400 5 H s 149 -1.040178 8 H s
103 -0.860981 4 N py 101 -0.844480 4 N s
140 0.800027 7 H s 130 -0.790276 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900338D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.920602 1 N s 101 4.930858 4 N s
39 -4.793037 2 C s 46 1.832481 2 C pz
97 1.614841 4 N s 10 1.601934 1 N s
149 -1.416413 8 H s 119 -1.353902 5 H s
129 -1.357232 6 H s 139 -1.322237 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226277D-01
MO Center= 5.3D-01, -4.5D-02, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.186523 1 N s 101 -10.531198 4 N s
44 8.279879 2 C px 46 -4.436984 2 C pz
73 -2.701861 3 O px 150 -2.552584 8 H s
120 2.466595 5 H s 40 2.316333 2 C px
119 -2.322507 5 H s 149 2.142581 8 H s
Vector 42 Occ=0.000000D+00 E= 3.237506D-01
MO Center= 3.4D-01, -5.2D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.299422 3 O s 101 -6.977152 4 N s
43 6.108320 2 C s 14 -5.900526 1 N s
46 -4.584908 2 C pz 44 -2.123130 2 C px
104 -1.938741 4 N pz 149 1.924828 8 H s
68 -1.901440 3 O s 130 -1.757640 6 H s
Vector 43 Occ=0.000000D+00 E= 3.889630D-01
MO Center= -4.9D-02, 4.0D-02, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.155603 4 N s 14 2.125073 1 N s
44 2.004477 2 C px 129 -1.328568 6 H s
139 1.323498 7 H s 46 -1.178981 2 C pz
40 -1.094342 2 C px 100 0.956076 4 N pz
130 0.895587 6 H s 140 -0.899658 7 H s
Vector 44 Occ=0.000000D+00 E= 4.207894D-01
MO Center= 6.5D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.203291 3 O s 42 -3.153213 2 C pz
119 -2.571525 5 H s 149 -2.561730 8 H s
46 -2.243928 2 C pz 14 -2.019589 1 N s
101 -2.003585 4 N s 129 1.988333 6 H s
139 1.972057 7 H s 40 -1.824598 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924576D-01
MO Center= -7.7D-01, 1.5D-01, -3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.203781 6 H s 39 -2.861656 2 C s
139 -2.609991 7 H s 44 2.395235 2 C px
15 2.321525 1 N px 40 1.926176 2 C px
104 -1.671730 4 N pz 119 1.630142 5 H s
149 -1.323462 8 H s 43 -1.197159 2 C s
Vector 46 Occ=0.000000D+00 E= 4.938017D-01
MO Center= 1.2D-01, 2.8D-02, -7.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.720947 2 C s 43 5.871136 2 C s
35 -3.734728 2 C s 101 -3.248632 4 N s
14 -3.025688 1 N s 72 -2.540492 3 O s
104 -2.112738 4 N pz 56 -2.065665 2 C dyy
58 -2.019743 2 C dzz 53 -1.951700 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.402481D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.822903 2 C s 14 -9.394328 1 N s
101 -9.365505 4 N s 43 7.921831 2 C s
10 -4.630434 1 N s 97 -4.580998 4 N s
35 -4.525020 2 C s 149 3.259173 8 H s
119 3.211751 5 H s 42 -2.899971 2 C pz
center of mass
--------------
x = 0.03421459 y = 0.05480276 z = 0.06483618
moments of inertia (a.u.)
------------------
164.384504602506 -5.276249764295 5.430988165281
-5.276249764295 330.453515604342 19.378813135750
5.430988165281 19.378813135750 173.518839333684
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.763538 -0.130358 -0.130358 -0.502822
1 0 1 0 0.133358 -0.952029 -0.952029 2.037416
1 0 0 1 -1.315942 -0.312709 -0.312709 -0.690524
2 2 0 0 -14.641813 -57.944998 -57.944998 101.248183
2 1 1 0 -1.511881 -1.448606 -1.448606 1.385332
2 1 0 1 -2.608999 2.326851 2.326851 -7.262701
2 0 2 0 -19.509031 -10.892719 -10.892719 2.276408
2 0 1 1 0.727734 5.303978 5.303978 -9.880222
2 0 0 2 -17.313051 -54.485009 -54.485009 91.656968
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489722 -0.097753 0.063175 0.000125 0.000076 0.000707
2 C 0.118150 0.039092 0.210545 0.000051 -0.000057 0.000258
3 O 1.264904 -0.168286 2.190638 0.000014 -0.000072 0.000045
4 N 1.312998 0.434348 -2.084104 0.000375 0.000021 0.000461
5 H -3.355198 0.065722 1.748836 -0.000041 0.000106 0.000080
6 H -3.364453 0.785700 -1.377763 -0.000221 -0.000227 -0.000799
7 H 0.442508 -0.151339 -3.672117 -0.000261 0.000235 -0.000580
8 H 3.183256 0.092905 -2.031354 -0.000043 -0.000081 -0.000173
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.00 |
----------------------------------------
| WALL | 0.04 | 33.00 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -225.35932511 -3.7D-06 0.00080 0.00030 0.00104 0.00309 4410.8
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4406.9
Time prior to 1st pass: 4406.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593281726 -3.49D+02 1.71D-05 7.55D-06 4418.0
d= 0,ls=0.0,diis 2 -225.3593293203 -1.15D-06 3.32D-06 1.13D-07 4429.0
d= 0,ls=0.0,diis 3 -225.3593293100 1.03D-08 1.89D-06 3.14D-07 4440.2
Total DFT energy = -225.359329310035
One electron energy = -551.323854277264
Coulomb energy = 231.627246613265
Exchange-Corr. energy = -29.384261888788
Nuclear repulsion energy = 123.721540242751
Numeric. integr. density = 31.999998443301
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030688D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055375D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405810 3 O s 35 0.272485 2 C s
68 0.253604 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306152D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298421 1 N s 93 0.297101 4 N s
64 -0.279167 3 O s 68 -0.196263 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911026D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357580 1 N s 93 -0.358697 4 N s
10 0.181553 1 N s 97 -0.181856 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220286D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319934 2 C s 7 0.193163 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592664D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209508 4 N pz 36 0.173433 2 C px
7 -0.158939 1 N px 128 0.155440 6 H s
138 -0.151442 7 H s
Vector 10 Occ=2.000000D+00 E=-5.465126D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205738 1 N pz 94 0.168999 4 N px
Vector 11 Occ=2.000000D+00 E=-4.784916D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237160 4 N px 9 -0.182797 1 N pz
118 -0.174223 5 H s 148 0.174939 8 H s
90 0.164817 4 N px 7 0.154487 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352618D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247075 2 C py 66 0.193957 3 O py
33 0.166342 2 C py 70 0.159901 3 O py
95 0.159356 4 N py 8 0.152688 1 N py
Vector 13 Occ=2.000000D+00 E=-4.257872D-01
MO Center= 5.6D-01, -7.1D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310264 3 O s 67 0.284488 3 O pz
64 0.227682 3 O s 63 0.203707 3 O pz
38 -0.189896 2 C pz 71 0.183684 3 O pz
65 0.165907 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916565D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302403 4 N py 99 0.276171 4 N py
8 -0.270575 1 N py 12 -0.245642 1 N py
91 0.205075 4 N py 4 -0.183345 1 N py
Vector 15 Occ=2.000000D+00 E=-2.897480D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298920 3 O py 70 0.260760 3 O py
62 0.204389 3 O py 8 -0.178875 1 N py
65 0.167834 3 O px 12 -0.160413 1 N py
69 0.151687 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708469D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309364 3 O px 69 0.276762 3 O px
61 0.213862 3 O px 67 -0.192258 3 O pz
71 -0.171978 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.495311D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838176 6 H s 140 -0.840344 7 H s
43 0.830382 2 C s 101 0.402879 4 N s
14 0.400344 1 N s 120 -0.333855 5 H s
150 -0.331589 8 H s 10 0.291264 1 N s
97 0.290344 4 N s 139 -0.260147 7 H s
Vector 18 Occ=0.000000D+00 E= 2.132488D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.117851 5 H s 140 -1.117928 7 H s
130 1.112032 6 H s 150 -1.109859 8 H s
44 1.029358 2 C px 46 -0.592028 2 C pz
15 0.466054 1 N px 104 -0.404665 4 N pz
139 -0.264071 7 H s 129 0.262189 6 H s
Vector 19 Occ=0.000000D+00 E= 2.187338D-02
MO Center= -2.7D-01, 8.6D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.645394 8 H s 120 1.631262 5 H s
130 -1.475916 6 H s 140 -1.463724 7 H s
43 1.153411 2 C s 14 -0.740441 1 N s
101 -0.737273 4 N s 17 -0.519022 1 N pz
39 0.480816 2 C s 104 -0.455106 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.003840D-02
MO Center= -2.7D-02, 3.4D-02, -5.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.340082 5 H s 150 -1.317172 8 H s
130 -0.916115 6 H s 140 0.896625 7 H s
41 0.542941 2 C py 17 -0.503364 1 N pz
14 0.426824 1 N s 101 -0.425590 4 N s
129 -0.419952 6 H s 139 0.417918 7 H s
Vector 21 Occ=0.000000D+00 E= 4.547319D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.530797 6 H s 140 -2.542009 7 H s
150 1.825797 8 H s 120 -1.809807 5 H s
102 -0.725705 4 N px 17 0.670602 1 N pz
14 -0.600962 1 N s 101 0.598319 4 N s
119 -0.372832 5 H s 149 0.369669 8 H s
Vector 22 Occ=0.000000D+00 E= 6.539129D-02
MO Center= 7.3D-02, -6.6D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.953999 2 C s 14 -2.377114 1 N s
72 -2.366884 3 O s 101 -2.369891 4 N s
120 -1.159654 5 H s 150 -1.146957 8 H s
39 0.898031 2 C s 140 -0.533307 7 H s
10 0.530176 1 N s 97 0.531339 4 N s
Vector 23 Occ=0.000000D+00 E= 6.916329D-02
MO Center= 2.4D-02, 5.6D-02, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.984008 2 C py 104 -0.632509 4 N pz
150 -0.593470 8 H s 15 0.590220 1 N px
120 0.568032 5 H s 101 -0.521876 4 N s
74 -0.514656 3 O py 16 -0.473698 1 N py
14 0.451923 1 N s 44 0.452095 2 C px
Vector 24 Occ=0.000000D+00 E= 8.853485D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.202387 2 C s 46 -4.708173 2 C pz
14 -3.756001 1 N s 101 -3.772351 4 N s
44 -2.708802 2 C px 72 1.971410 3 O s
130 -1.889049 6 H s 140 -1.894967 7 H s
102 1.261181 4 N px 15 -1.096098 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135528D-01
MO Center= 1.2D-01, 3.8D-04, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.999368 2 C px 14 5.836681 1 N s
101 -5.704019 4 N s 46 -3.948858 2 C pz
150 -3.631568 8 H s 120 3.575574 5 H s
15 0.923705 1 N px 104 -0.910304 4 N pz
73 -0.764035 3 O px 129 -0.722068 6 H s
Vector 26 Occ=0.000000D+00 E= 1.151276D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330712 2 C s 149 -1.809229 8 H s
119 -1.783057 5 H s 43 1.543559 2 C s
72 -1.356112 3 O s 10 1.205568 1 N s
97 1.199866 4 N s 102 1.146056 4 N px
130 1.029086 6 H s 139 -1.012228 7 H s
Vector 27 Occ=0.000000D+00 E= 1.236655D-01
MO Center= -2.7D-01, 9.7D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.082667 4 N s 14 2.919917 1 N s
43 -1.987410 2 C s 39 -1.534813 2 C s
103 -1.459995 4 N py 16 1.436176 1 N py
46 1.145574 2 C pz 139 -0.790402 7 H s
129 -0.762151 6 H s 120 -0.727559 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336639D-01
MO Center= -4.5D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.712351 2 C px 17 2.693659 1 N pz
104 -2.051320 4 N pz 102 -1.818838 4 N px
46 -1.705316 2 C pz 130 1.497586 6 H s
140 -1.491461 7 H s 129 1.429809 6 H s
139 -1.419811 7 H s 119 -1.121416 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354845D-01
MO Center= -4.9D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.907819 2 C s 39 2.507270 2 C s
15 -1.988958 1 N px 14 1.917532 1 N s
101 1.911969 4 N s 104 -1.915049 4 N pz
150 -1.726395 8 H s 120 -1.708888 5 H s
46 1.191238 2 C pz 97 -1.126331 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472828D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.888582 4 N px 15 2.159811 1 N px
17 -2.125037 1 N pz 130 2.051782 6 H s
140 -2.048285 7 H s 101 1.740049 4 N s
44 -1.731072 2 C px 14 -1.691252 1 N s
119 1.130475 5 H s 149 -1.130702 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569446D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.233696 5 H s 150 2.214967 8 H s
130 -2.008724 6 H s 140 -1.969378 7 H s
72 1.295251 3 O s 17 -1.108370 1 N pz
104 -1.065838 4 N pz 119 -0.932603 5 H s
149 -0.936820 8 H s 97 0.892349 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727944D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.987043 6 H s 140 2.992854 7 H s
150 -2.793457 8 H s 120 2.768406 5 H s
102 1.589648 4 N px 17 -1.459071 1 N pz
14 1.131321 1 N s 101 -1.134671 4 N s
139 -0.947236 7 H s 129 0.918645 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924590D-01
MO Center= -9.3D-02, 5.2D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.611450 1 N s 101 -5.636824 4 N s
139 3.651373 7 H s 129 -3.594560 6 H s
16 2.713507 1 N py 102 2.668214 4 N px
17 -2.577307 1 N pz 45 -2.367378 2 C py
103 2.339197 4 N py 140 1.401934 7 H s
Vector 34 Occ=0.000000D+00 E= 2.030522D-01
MO Center= -2.1D-01, 8.1D-02, -3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.218034 2 C s 17 -3.494406 1 N pz
129 -3.243085 6 H s 139 -3.177419 7 H s
104 -2.756917 4 N pz 102 -2.545099 4 N px
149 2.363745 8 H s 119 2.269580 5 H s
39 1.619746 2 C s 101 -1.507341 4 N s
Vector 35 Occ=0.000000D+00 E= 2.143980D-01
MO Center= -1.7D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.281916 5 H s 149 -4.179738 8 H s
102 3.320747 4 N px 17 -3.212849 1 N pz
14 -2.733415 1 N s 101 2.505900 4 N s
120 1.369430 5 H s 150 -1.362305 8 H s
15 1.133074 1 N px 97 1.070371 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413306D-01
MO Center= -1.4D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.848643 2 C s 14 -13.226533 1 N s
101 -13.236670 4 N s 39 5.823430 2 C s
46 -3.289978 2 C pz 129 2.753046 6 H s
139 2.744191 7 H s 15 -2.172392 1 N px
149 1.934887 8 H s 44 -1.920597 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489170D-01
MO Center= 1.1D-01, 1.5D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.113317 1 N s 101 -10.108653 4 N s
44 5.135857 2 C px 15 4.453035 1 N px
104 -3.846126 4 N pz 46 -2.874629 2 C pz
102 2.279107 4 N px 120 2.281267 5 H s
150 -2.274949 8 H s 10 -2.175225 1 N s
Vector 38 Occ=0.000000D+00 E= 2.607815D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.452324 2 C s 72 -4.907894 3 O s
75 4.013696 3 O pz 43 3.752005 2 C s
46 -3.444054 2 C pz 17 2.550713 1 N pz
73 2.339681 3 O px 44 -1.898561 2 C px
102 1.906646 4 N px 104 1.778517 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.837067D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626274 2 C py 74 -2.407665 3 O py
17 -1.609183 1 N pz 102 1.487866 4 N px
119 1.071985 5 H s 149 -1.041108 8 H s
103 -0.859218 4 N py 101 -0.850289 4 N s
140 0.801072 7 H s 130 -0.791893 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900314D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.917378 1 N s 101 4.928489 4 N s
39 -4.786930 2 C s 46 1.822543 2 C pz
97 1.616076 4 N s 10 1.603752 1 N s
149 -1.417019 8 H s 119 -1.357968 5 H s
129 -1.352489 6 H s 139 -1.320863 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226069D-01
MO Center= 5.2D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.165147 1 N s 101 -10.553153 4 N s
44 8.273400 2 C px 46 -4.452167 2 C pz
73 -2.703664 3 O px 150 -2.548363 8 H s
120 2.467844 5 H s 40 2.315006 2 C px
119 -2.320331 5 H s 149 2.152650 8 H s
Vector 42 Occ=0.000000D+00 E= 3.237132D-01
MO Center= 3.5D-01, -5.1D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.293150 3 O s 101 -6.961152 4 N s
43 6.133681 2 C s 14 -5.953173 1 N s
46 -4.584383 2 C pz 44 -2.157151 2 C px
104 -1.931801 4 N pz 149 1.915249 8 H s
68 -1.901285 3 O s 130 -1.756048 6 H s
Vector 43 Occ=0.000000D+00 E= 3.888820D-01
MO Center= -4.9D-02, 4.0D-02, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.152999 4 N s 14 2.124839 1 N s
44 2.007756 2 C px 129 -1.322949 6 H s
139 1.317069 7 H s 46 -1.180175 2 C pz
40 -1.091717 2 C px 100 0.955228 4 N pz
130 0.895988 6 H s 140 -0.899451 7 H s
Vector 44 Occ=0.000000D+00 E= 4.208388D-01
MO Center= 6.5D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.201868 3 O s 42 -3.150742 2 C pz
119 -2.570744 5 H s 149 -2.560623 8 H s
46 -2.240318 2 C pz 14 -2.017152 1 N s
101 -2.001361 4 N s 129 1.987247 6 H s
139 1.971377 7 H s 40 -1.823399 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924586D-01
MO Center= -7.3D-01, 1.4D-01, -4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.188025 6 H s 139 -2.643538 7 H s
39 -2.609951 2 C s 44 2.397190 2 C px
15 2.291359 1 N px 40 1.934713 2 C px
104 -1.706896 4 N pz 119 1.619495 5 H s
149 -1.340685 8 H s 42 -1.165663 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938050D-01
MO Center= 8.7D-02, 3.2D-02, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.790159 2 C s 43 5.908930 2 C s
35 -3.754650 2 C s 101 -3.267467 4 N s
14 -3.061523 1 N s 72 -2.544436 3 O s
104 -2.086729 4 N pz 56 -2.076020 2 C dyy
58 -2.031964 2 C dzz 53 -1.961285 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.401941D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.783824 2 C s 14 -9.381920 1 N s
101 -9.358935 4 N s 43 7.902836 2 C s
10 -4.632314 1 N s 97 -4.585296 4 N s
35 -4.515479 2 C s 149 3.263710 8 H s
119 3.219256 5 H s 42 -2.907002 2 C pz
center of mass
--------------
x = 0.03410425 y = 0.05493092 z = 0.06453268
moments of inertia (a.u.)
------------------
164.390598174988 -5.287072306977 5.419312404188
-5.287072306977 330.449025329185 19.363837651028
5.419312404188 19.363837651028 173.515964421031
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.762889 -0.128501 -0.128501 -0.505886
1 0 1 0 0.133078 -0.953956 -0.953956 2.040989
1 0 0 1 -1.314654 -0.307860 -0.307860 -0.698934
2 2 0 0 -14.643028 -57.943622 -57.943622 101.244217
2 1 1 0 -1.511801 -1.451098 -1.451098 1.390395
2 1 0 1 -2.611246 2.324098 2.324098 -7.259442
2 0 2 0 -19.505946 -10.893898 -10.893898 2.281850
2 0 1 1 0.727144 5.299848 5.299848 -9.872552
2 0 0 2 -17.317899 -54.485358 -54.485358 91.652817
Line search:
step= 1.00 grad=-4.1D-06 hess=-6.5D-08 energy= -225.359329 mode=accept
new step= 1.00 predicted energy= -225.359329
--------
Step 38
--------
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 -1.31755640 -0.05177184 0.03307907
2 C 6.0000 0.06249332 0.02078162 0.11130884
3 O 8.0000 0.66929460 -0.08882621 1.15914819
4 N 7.0000 0.69468929 0.22986140 -1.10305916
5 H 1.0000 -1.77553609 0.03359220 0.92524095
6 H 1.0000 -1.78026449 0.41756141 -0.72840541
7 H 1.0000 0.23433939 -0.08172234 -1.94299319
8 H 1.0000 1.68451063 0.04990650 -1.07488055
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7215402428
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5058864639 2.0409887278 -0.6989344563
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4440.8
Time prior to 1st pass: 4440.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593293372 -3.49D+02 7.09D-07 8.01D-09 4452.1
d= 0,ls=0.0,diis 2 -225.3593293350 2.13D-09 4.90D-07 3.07D-08 4463.4
Total DFT energy = -225.359329335041
One electron energy = -551.324952935273
Coulomb energy = 231.628485955089
Exchange-Corr. energy = -29.384402597608
Nuclear repulsion energy = 123.721540242751
Numeric. integr. density = 31.999998443507
Total iterative time = 22.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030689D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055379D+00
MO Center= 3.2D-01, -2.6D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405805 3 O s 35 0.272489 2 C s
68 0.253600 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306189D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298421 1 N s 93 0.297101 4 N s
64 -0.279171 3 O s 68 -0.196265 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911076D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357582 1 N s 93 -0.358698 4 N s
10 0.181553 1 N s 97 -0.181856 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220332D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319932 2 C s 7 0.193163 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592698D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209510 4 N pz 36 0.173435 2 C px
7 -0.158943 1 N px 128 0.155439 6 H s
138 -0.151439 7 H s
Vector 10 Occ=2.000000D+00 E=-5.465154D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205738 1 N pz 94 0.168998 4 N px
Vector 11 Occ=2.000000D+00 E=-4.784968D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237161 4 N px 9 -0.182800 1 N pz
118 -0.174223 5 H s 148 0.174939 8 H s
90 0.164819 4 N px 7 0.154484 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352661D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247076 2 C py 66 0.193952 3 O py
33 0.166343 2 C py 70 0.159897 3 O py
95 0.159359 4 N py 8 0.152691 1 N py
Vector 13 Occ=2.000000D+00 E=-4.257875D-01
MO Center= 5.6D-01, -7.1D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310269 3 O s 67 0.284487 3 O pz
64 0.227686 3 O s 63 0.203706 3 O pz
38 -0.189896 2 C pz 71 0.183683 3 O pz
65 0.165907 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916625D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302369 4 N py 99 0.276136 4 N py
8 -0.270625 1 N py 12 -0.245684 1 N py
91 0.205052 4 N py 4 -0.183380 1 N py
Vector 15 Occ=2.000000D+00 E=-2.897502D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298931 3 O py 70 0.260769 3 O py
62 0.204396 3 O py 8 -0.178805 1 N py
65 0.167828 3 O px 12 -0.160348 1 N py
69 0.151682 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708481D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309372 3 O px 69 0.276769 3 O px
61 0.213867 3 O px 67 -0.192260 3 O pz
71 -0.171980 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.495301D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838154 6 H s 140 -0.840327 7 H s
43 0.830361 2 C s 101 0.402887 4 N s
14 0.400350 1 N s 120 -0.333876 5 H s
150 -0.331604 8 H s 10 0.291264 1 N s
97 0.290341 4 N s 139 -0.260137 7 H s
Vector 18 Occ=0.000000D+00 E= 2.132226D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.117877 5 H s 140 -1.117875 7 H s
130 1.111976 6 H s 150 -1.109881 8 H s
44 1.029354 2 C px 46 -0.592024 2 C pz
15 0.466048 1 N px 104 -0.404655 4 N pz
139 -0.264063 7 H s 129 0.262181 6 H s
Vector 19 Occ=0.000000D+00 E= 2.187277D-02
MO Center= -2.7D-01, 8.6D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.645375 8 H s 120 1.631252 5 H s
130 -1.475925 6 H s 140 -1.463724 7 H s
43 1.153413 2 C s 14 -0.740435 1 N s
101 -0.737274 4 N s 17 -0.519015 1 N pz
39 0.480814 2 C s 104 -0.455103 4 N pz
Vector 20 Occ=0.000000D+00 E= 3.003608D-02
MO Center= -2.7D-02, 3.4D-02, -5.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.339937 5 H s 150 -1.317025 8 H s
130 -0.915894 6 H s 140 0.896400 7 H s
41 0.542969 2 C py 17 -0.503293 1 N pz
14 0.426772 1 N s 101 -0.425541 4 N s
129 -0.419910 6 H s 139 0.417874 7 H s
Vector 21 Occ=0.000000D+00 E= 4.547212D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.530886 6 H s 140 -2.542095 7 H s
150 1.825848 8 H s 120 -1.809855 5 H s
102 -0.725731 4 N px 17 0.670650 1 N pz
14 -0.600953 1 N s 101 0.598323 4 N s
119 -0.372839 5 H s 149 0.369676 8 H s
Vector 22 Occ=0.000000D+00 E= 6.539064D-02
MO Center= 7.3D-02, -6.7D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.953960 2 C s 14 -2.377110 1 N s
72 -2.366886 3 O s 101 -2.369846 4 N s
120 -1.159677 5 H s 150 -1.146929 8 H s
39 0.898037 2 C s 140 -0.533316 7 H s
10 0.530174 1 N s 97 0.531351 4 N s
Vector 23 Occ=0.000000D+00 E= 6.916217D-02
MO Center= 2.4D-02, 5.6D-02, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.983987 2 C py 104 -0.632522 4 N pz
150 -0.593539 8 H s 15 0.590226 1 N px
120 0.568024 5 H s 101 -0.521917 4 N s
74 -0.514649 3 O py 16 -0.473681 1 N py
14 0.451853 1 N s 44 0.452119 2 C px
Vector 24 Occ=0.000000D+00 E= 8.853466D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.202418 2 C s 46 -4.708168 2 C pz
14 -3.756003 1 N s 101 -3.772364 4 N s
44 -2.708793 2 C px 72 1.971402 3 O s
130 -1.889041 6 H s 140 -1.894962 7 H s
102 1.261187 4 N px 15 -1.096100 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135523D-01
MO Center= 1.2D-01, 3.7D-04, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.999354 2 C px 14 5.836691 1 N s
101 -5.704015 4 N s 46 -3.948837 2 C pz
150 -3.631585 8 H s 120 3.575624 5 H s
15 0.923713 1 N px 104 -0.910275 4 N pz
73 -0.764040 3 O px 129 -0.722057 6 H s
Vector 26 Occ=0.000000D+00 E= 1.151274D-01
MO Center= -6.7D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330779 2 C s 149 -1.809216 8 H s
119 -1.783076 5 H s 43 1.543558 2 C s
72 -1.356066 3 O s 10 1.205555 1 N s
97 1.199851 4 N s 102 1.146037 4 N px
130 1.029041 6 H s 139 -1.012205 7 H s
Vector 27 Occ=0.000000D+00 E= 1.236648D-01
MO Center= -2.7D-01, 9.7D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.082598 4 N s 14 2.919708 1 N s
43 -1.987306 2 C s 39 -1.534785 2 C s
103 -1.459994 4 N py 16 1.436173 1 N py
46 1.145511 2 C pz 139 -0.790442 7 H s
129 -0.762147 6 H s 120 -0.727555 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336630D-01
MO Center= -4.5D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.712350 2 C px 17 2.693663 1 N pz
104 -2.051207 4 N pz 102 -1.818846 4 N px
46 -1.705436 2 C pz 130 1.497615 6 H s
140 -1.491427 7 H s 129 1.429842 6 H s
139 -1.419758 7 H s 119 -1.121366 5 H s
Vector 29 Occ=0.000000D+00 E= 1.354839D-01
MO Center= -4.9D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.907640 2 C s 39 2.507175 2 C s
15 -1.988883 1 N px 14 1.917713 1 N s
101 1.912071 4 N s 104 -1.915132 4 N pz
150 -1.726490 8 H s 120 -1.708908 5 H s
46 1.191223 2 C pz 97 -1.126413 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472824D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.888640 4 N px 15 2.159821 1 N px
17 -2.125097 1 N pz 130 2.051675 6 H s
140 -2.048183 7 H s 101 1.739962 4 N s
44 -1.731026 2 C px 14 -1.691133 1 N s
119 1.130449 5 H s 149 -1.130682 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569429D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.233676 5 H s 150 2.214929 8 H s
130 -2.008779 6 H s 140 -1.969414 7 H s
72 1.295279 3 O s 17 -1.108393 1 N pz
104 -1.065890 4 N pz 119 -0.932583 5 H s
149 -0.936802 8 H s 97 0.892305 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727934D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.987119 6 H s 140 2.992940 7 H s
150 -2.793380 8 H s 120 2.768310 5 H s
102 1.589530 4 N px 17 -1.459001 1 N pz
14 1.131312 1 N s 101 -1.134674 4 N s
139 -0.947219 7 H s 129 0.918620 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924589D-01
MO Center= -9.3D-02, 5.2D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.611293 1 N s 101 -5.636734 4 N s
139 3.651352 7 H s 129 -3.594583 6 H s
16 2.713521 1 N py 102 2.668244 4 N px
17 -2.577392 1 N pz 45 -2.367403 2 C py
103 2.339196 4 N py 140 1.401900 7 H s
Vector 34 Occ=0.000000D+00 E= 2.030513D-01
MO Center= -2.1D-01, 8.1D-02, -3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.218172 2 C s 17 -3.494389 1 N pz
129 -3.243015 6 H s 139 -3.177414 7 H s
104 -2.756923 4 N pz 102 -2.545091 4 N px
149 2.363731 8 H s 119 2.269621 5 H s
39 1.619807 2 C s 101 -1.507421 4 N s
Vector 35 Occ=0.000000D+00 E= 2.143969D-01
MO Center= -1.7D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.281882 5 H s 149 -4.179739 8 H s
102 3.320717 4 N px 17 -3.212778 1 N pz
14 -2.733547 1 N s 101 2.506063 4 N s
120 1.369445 5 H s 150 -1.362337 8 H s
15 1.133068 1 N px 97 1.070378 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413299D-01
MO Center= -1.4D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.848663 2 C s 14 -13.226649 1 N s
101 -13.236469 4 N s 39 5.823464 2 C s
46 -3.289975 2 C pz 129 2.753086 6 H s
139 2.744232 7 H s 15 -2.172449 1 N px
149 1.934838 8 H s 44 -1.920697 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489161D-01
MO Center= 1.1D-01, 1.5D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.113212 1 N s 101 -10.108894 4 N s
44 5.135880 2 C px 15 4.453014 1 N px
104 -3.846144 4 N pz 46 -2.874698 2 C pz
102 2.279150 4 N px 120 2.281290 5 H s
150 -2.275001 8 H s 10 -2.175213 1 N s
Vector 38 Occ=0.000000D+00 E= 2.607812D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.452142 2 C s 72 -4.907911 3 O s
75 4.013695 3 O pz 43 3.751716 2 C s
46 -3.443963 2 C pz 17 2.550719 1 N pz
73 2.339679 3 O px 44 -1.898510 2 C px
102 1.906638 4 N px 104 1.778536 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.837062D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626267 2 C py 74 -2.407669 3 O py
17 -1.609176 1 N pz 102 1.487873 4 N px
119 1.071980 5 H s 149 -1.041096 8 H s
103 -0.859205 4 N py 101 -0.850324 4 N s
140 0.801085 7 H s 130 -0.791901 6 H s
Vector 40 Occ=0.000000D+00 E= 2.900272D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.917349 1 N s 101 4.928479 4 N s
39 -4.787011 2 C s 46 1.822554 2 C pz
97 1.616054 4 N s 10 1.603734 1 N s
149 -1.416963 8 H s 119 -1.357904 5 H s
129 -1.352600 6 H s 139 -1.320963 7 H s
Vector 41 Occ=0.000000D+00 E= 3.226055D-01
MO Center= 5.2D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.164713 1 N s 101 -10.553411 4 N s
44 8.273206 2 C px 46 -4.452371 2 C pz
73 -2.703686 3 O px 150 -2.548306 8 H s
120 2.467871 5 H s 40 2.314983 2 C px
119 -2.320245 5 H s 149 2.152752 8 H s
Vector 42 Occ=0.000000D+00 E= 3.237125D-01
MO Center= 3.5D-01, -5.1D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.293143 3 O s 101 -6.960718 4 N s
43 6.133772 2 C s 14 -5.953914 1 N s
46 -4.584176 2 C pz 44 -2.157623 2 C px
104 -1.931743 4 N pz 149 1.915189 8 H s
68 -1.901315 3 O s 130 -1.756011 6 H s
Vector 43 Occ=0.000000D+00 E= 3.888783D-01
MO Center= -4.9D-02, 4.0D-02, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.153255 4 N s 14 2.125086 1 N s
44 2.007954 2 C px 129 -1.322941 6 H s
139 1.317065 7 H s 46 -1.180292 2 C pz
40 -1.091641 2 C px 100 0.955194 4 N pz
130 0.895968 6 H s 140 -0.899432 7 H s
Vector 44 Occ=0.000000D+00 E= 4.208374D-01
MO Center= 6.5D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.201908 3 O s 42 -3.150720 2 C pz
119 -2.570756 5 H s 149 -2.560635 8 H s
46 -2.240327 2 C pz 14 -2.017094 1 N s
101 -2.001301 4 N s 129 1.987210 6 H s
139 1.971334 7 H s 40 -1.823383 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924582D-01
MO Center= -7.3D-01, 1.4D-01, -4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.187984 6 H s 139 -2.643485 7 H s
39 -2.610113 2 C s 44 2.397166 2 C px
15 2.291354 1 N px 40 1.934732 2 C px
104 -1.706853 4 N pz 119 1.619501 5 H s
149 -1.340671 8 H s 42 -1.165680 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938042D-01
MO Center= 8.7D-02, 3.2D-02, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.790395 2 C s 43 5.909024 2 C s
35 -3.754709 2 C s 101 -3.267593 4 N s
14 -3.061640 1 N s 72 -2.544493 3 O s
104 -2.086740 4 N pz 56 -2.076048 2 C dyy
58 -2.031991 2 C dzz 53 -1.961320 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.401925D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.783575 2 C s 14 -9.381854 1 N s
101 -9.358878 4 N s 43 7.902700 2 C s
10 -4.632354 1 N s 97 -4.585327 4 N s
35 -4.515401 2 C s 149 3.263725 8 H s
119 3.219254 5 H s 42 -2.907019 2 C pz
center of mass
--------------
x = 0.03410425 y = 0.05493092 z = 0.06453268
moments of inertia (a.u.)
------------------
164.390598174988 -5.287072306977 5.419312404188
-5.287072306977 330.449025329185 19.363837651028
5.419312404188 19.363837651028 173.515964421031
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.762881 -0.128497 -0.128497 -0.505886
1 0 1 0 0.133084 -0.953953 -0.953953 2.040989
1 0 0 1 -1.314643 -0.307854 -0.307854 -0.698934
2 2 0 0 -14.642879 -57.943548 -57.943548 101.244217
2 1 1 0 -1.511907 -1.451151 -1.451151 1.390395
2 1 0 1 -2.611156 2.324143 2.324143 -7.259442
2 0 2 0 -19.505876 -10.893863 -10.893863 2.281850
2 0 1 1 0.727162 5.299857 5.299857 -9.872552
2 0 0 2 -17.317608 -54.485212 -54.485212 91.652817
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489821 -0.097835 0.062510 0.000143 0.000077 0.000647
2 C 0.118095 0.039272 0.210343 0.000058 -0.000060 0.000278
3 O 1.264783 -0.167857 2.190472 0.000019 -0.000066 0.000045
4 N 1.312772 0.434375 -2.084480 0.000390 0.000027 0.000469
5 H -3.355277 0.063480 1.748452 -0.000060 0.000099 0.000089
6 H -3.364212 0.789077 -1.376487 -0.000224 -0.000215 -0.000766
7 H 0.442837 -0.154433 -3.671725 -0.000277 0.000214 -0.000593
8 H 3.183264 0.094310 -2.031230 -0.000050 -0.000076 -0.000170
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.93 |
----------------------------------------
| WALL | 0.04 | 32.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 38 -225.35932934 -4.2D-06 0.00077 0.00030 0.00114 0.00338 4506.7
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4502.9
Time prior to 1st pass: 4502.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593321525 -3.49D+02 1.84D-05 8.75D-06 4513.9
d= 0,ls=0.0,diis 2 -225.3593334816 -1.33D-06 3.19D-06 1.24D-07 4525.1
d= 0,ls=0.0,diis 3 -225.3593334843 -2.67D-09 1.64D-06 1.90D-07 4536.2
Total DFT energy = -225.359333484271
One electron energy = -551.322229287936
Coulomb energy = 231.626069606579
Exchange-Corr. energy = -29.384203090134
Nuclear repulsion energy = 123.721029287220
Numeric. integr. density = 31.999998302499
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030689D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055407D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405862 3 O s 35 0.272483 2 C s
68 0.253640 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306355D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298448 1 N s 93 0.297110 4 N s
64 -0.279112 3 O s 68 -0.196228 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910998D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357562 1 N s 93 -0.358689 4 N s
10 0.181533 1 N s 97 -0.181842 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220129D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319918 2 C s 7 0.193172 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592381D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209482 4 N pz 36 0.173359 2 C px
7 -0.158824 1 N px 128 0.155424 6 H s
138 -0.151457 7 H s
Vector 10 Occ=2.000000D+00 E=-5.464669D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205627 1 N pz 94 0.169008 4 N px
Vector 11 Occ=2.000000D+00 E=-4.784287D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237141 4 N px 9 -0.182707 1 N pz
118 -0.174185 5 H s 148 0.174859 8 H s
90 0.164798 4 N px 7 0.154651 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352796D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247093 2 C py 66 0.194056 3 O py
33 0.166354 2 C py 70 0.159977 3 O py
95 0.159277 4 N py 8 0.152556 1 N py
Vector 13 Occ=2.000000D+00 E=-4.258364D-01
MO Center= 5.6D-01, -7.0D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310260 3 O s 67 0.284534 3 O pz
64 0.227664 3 O s 63 0.203738 3 O pz
38 -0.189814 2 C pz 71 0.183712 3 O pz
65 0.165846 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916792D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302086 4 N py 99 0.275846 4 N py
8 -0.270785 1 N py 12 -0.245799 1 N py
91 0.204865 4 N py 4 -0.183499 1 N py
Vector 15 Occ=2.000000D+00 E=-2.898447D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298865 3 O py 70 0.260694 3 O py
62 0.204352 3 O py 8 -0.178088 1 N py
65 0.168041 3 O px 12 -0.159634 1 N py
69 0.151867 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708437D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309282 3 O px 69 0.276692 3 O px
61 0.213803 3 O px 67 -0.192171 3 O pz
71 -0.171904 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.492605D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838204 6 H s 140 -0.840199 7 H s
43 0.830835 2 C s 101 0.402519 4 N s
14 0.400144 1 N s 120 -0.334262 5 H s
150 -0.332045 8 H s 10 0.291116 1 N s
97 0.290244 4 N s 139 -0.259814 7 H s
Vector 18 Occ=0.000000D+00 E= 2.120439D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.116102 5 H s 130 1.112421 6 H s
140 -1.117946 7 H s 150 -1.108666 8 H s
44 1.028420 2 C px 46 -0.591338 2 C pz
15 0.466043 1 N px 104 -0.404612 4 N pz
139 -0.264310 7 H s 129 0.262532 6 H s
Vector 19 Occ=0.000000D+00 E= 2.189611D-02
MO Center= -2.7D-01, 8.6D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.644575 8 H s 120 1.632367 5 H s
130 -1.477126 6 H s 140 -1.465055 7 H s
43 1.156588 2 C s 14 -0.741523 1 N s
101 -0.738740 4 N s 17 -0.518399 1 N pz
39 0.481788 2 C s 104 -0.454641 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.995218D-02
MO Center= -2.5D-02, 3.4D-02, -6.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.344261 5 H s 150 -1.324269 8 H s
130 -0.916690 6 H s 140 0.899404 7 H s
41 0.541783 2 C py 17 -0.504471 1 N pz
14 0.431528 1 N s 101 -0.430036 4 N s
129 -0.420361 6 H s 139 0.418470 7 H s
Vector 21 Occ=0.000000D+00 E= 4.548847D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.526392 6 H s 140 -2.536932 7 H s
150 1.820803 8 H s 120 -1.805793 5 H s
102 -0.723531 4 N px 17 0.668049 1 N pz
14 -0.597668 1 N s 101 0.595162 4 N s
119 -0.371948 5 H s 149 0.369053 8 H s
Vector 22 Occ=0.000000D+00 E= 6.537468D-02
MO Center= 7.3D-02, -4.7D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.954712 2 C s 14 -2.376499 1 N s
72 -2.367341 3 O s 101 -2.370076 4 N s
120 -1.159363 5 H s 150 -1.147805 8 H s
39 0.899558 2 C s 140 -0.533002 7 H s
10 0.529886 1 N s 97 0.530924 4 N s
Vector 23 Occ=0.000000D+00 E= 6.916846D-02
MO Center= 2.4D-02, 5.4D-02, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.984468 2 C py 104 -0.631447 4 N pz
150 -0.594251 8 H s 15 0.591011 1 N px
120 0.570803 5 H s 74 -0.514131 3 O py
101 -0.512833 4 N s 16 -0.473815 1 N py
14 0.448397 1 N s 44 0.446669 2 C px
Vector 24 Occ=0.000000D+00 E= 8.854211D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.204816 2 C s 46 -4.709262 2 C pz
14 -3.758779 1 N s 101 -3.773397 4 N s
44 -2.710364 2 C px 72 1.972176 3 O s
130 -1.891704 6 H s 140 -1.897297 7 H s
102 1.260553 4 N px 15 -1.096083 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135293D-01
MO Center= 1.2D-01, 1.2D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.993474 2 C px 14 5.831671 1 N s
101 -5.711748 4 N s 46 -3.948142 2 C pz
150 -3.627756 8 H s 120 3.577653 5 H s
15 0.924051 1 N px 104 -0.906958 4 N pz
73 -0.764891 3 O px 129 -0.720935 6 H s
Vector 26 Occ=0.000000D+00 E= 1.151856D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330106 2 C s 149 -1.811840 8 H s
119 -1.788671 5 H s 43 1.542484 2 C s
72 -1.356105 3 O s 10 1.205188 1 N s
97 1.199939 4 N s 102 1.149516 4 N px
130 1.027473 6 H s 139 -1.008636 7 H s
Vector 27 Occ=0.000000D+00 E= 1.236152D-01
MO Center= -2.7D-01, 9.5D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.079942 4 N s 14 2.931375 1 N s
43 -1.985784 2 C s 39 -1.538078 2 C s
103 -1.459577 4 N py 16 1.435863 1 N py
46 1.139465 2 C pz 139 -0.787661 7 H s
129 -0.762650 6 H s 120 -0.723783 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336427D-01
MO Center= -4.5D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.725320 2 C px 17 2.685318 1 N pz
104 -2.052169 4 N pz 102 -1.809345 4 N px
46 -1.713648 2 C pz 130 1.503570 6 H s
140 -1.493681 7 H s 129 1.427718 6 H s
139 -1.417237 7 H s 119 -1.111601 5 H s
Vector 29 Occ=0.000000D+00 E= 1.355158D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.913485 2 C s 39 2.513754 2 C s
15 -1.988040 1 N px 14 1.911504 1 N s
104 -1.917235 4 N pz 101 1.903606 4 N s
150 -1.725965 8 H s 120 -1.707034 5 H s
46 1.185317 2 C pz 97 -1.127142 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472940D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.897473 4 N px 15 2.155541 1 N px
17 -2.136661 1 N pz 130 2.042389 6 H s
140 -2.041414 7 H s 44 -1.739269 2 C px
101 1.736510 4 N s 14 -1.690529 1 N s
119 1.132914 5 H s 149 -1.134433 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569658D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.234108 5 H s 150 2.216144 8 H s
130 -2.009527 6 H s 140 -1.970178 7 H s
72 1.293759 3 O s 17 -1.103980 1 N pz
104 -1.064012 4 N pz 119 -0.933843 5 H s
149 -0.935812 8 H s 97 0.890441 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727919D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.984285 6 H s 140 2.989954 7 H s
150 -2.791809 8 H s 120 2.767729 5 H s
102 1.585397 4 N px 17 -1.453701 1 N pz
14 1.129000 1 N s 101 -1.133439 4 N s
139 -0.949954 7 H s 129 0.922292 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924307D-01
MO Center= -9.1D-02, 5.3D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.613305 1 N s 101 -5.634181 4 N s
139 3.647190 7 H s 129 -3.591784 6 H s
16 2.720382 1 N py 102 2.666535 4 N px
17 -2.569067 1 N pz 45 -2.372321 2 C py
103 2.345613 4 N py 140 1.398285 7 H s
Vector 34 Occ=0.000000D+00 E= 2.029748D-01
MO Center= -2.1D-01, 8.1D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.239409 2 C s 17 -3.492834 1 N pz
129 -3.246409 6 H s 139 -3.178975 7 H s
104 -2.757477 4 N pz 102 -2.538960 4 N px
149 2.356875 8 H s 119 2.266167 5 H s
39 1.615670 2 C s 101 -1.510528 4 N s
Vector 35 Occ=0.000000D+00 E= 2.144835D-01
MO Center= -1.7D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282338 5 H s 149 -4.184782 8 H s
102 3.317960 4 N px 17 -3.214041 1 N pz
14 -2.763123 1 N s 101 2.545611 4 N s
120 1.365314 5 H s 150 -1.358246 8 H s
15 1.122158 1 N px 97 1.065892 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413496D-01
MO Center= -1.5D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.847635 2 C s 14 -13.227431 1 N s
101 -13.231469 4 N s 39 5.829794 2 C s
46 -3.288993 2 C pz 129 2.755290 6 H s
139 2.748292 7 H s 15 -2.171435 1 N px
149 1.933406 8 H s 44 -1.921799 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489285D-01
MO Center= 1.1D-01, 1.5D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.104371 1 N s 101 -10.110057 4 N s
44 5.135419 2 C px 15 4.457979 1 N px
104 -3.841354 4 N pz 46 -2.878729 2 C pz
102 2.296887 4 N px 120 2.286859 5 H s
150 -2.281498 8 H s 10 -2.177785 1 N s
Vector 38 Occ=0.000000D+00 E= 2.606922D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.451070 2 C s 72 -4.909889 3 O s
75 4.013642 3 O pz 43 3.713729 2 C s
46 -3.426480 2 C pz 17 2.540089 1 N pz
73 2.338469 3 O px 44 -1.896520 2 C px
102 1.894579 4 N px 104 1.782075 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.837024D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626285 2 C py 74 -2.407621 3 O py
17 -1.609554 1 N pz 102 1.491377 4 N px
119 1.070422 5 H s 149 -1.042230 8 H s
101 -0.856451 4 N s 103 -0.857319 4 N py
140 0.802202 7 H s 14 0.798170 1 N s
Vector 40 Occ=0.000000D+00 E= 2.900166D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.913866 1 N s 101 4.926089 4 N s
39 -4.780536 2 C s 46 1.811991 2 C pz
97 1.617256 4 N s 10 1.605666 1 N s
149 -1.417461 8 H s 119 -1.362467 5 H s
129 -1.347480 6 H s 139 -1.319603 7 H s
Vector 41 Occ=0.000000D+00 E= 3.225813D-01
MO Center= 5.2D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.144695 1 N s 101 -10.572924 4 N s
44 8.267200 2 C px 46 -4.466165 2 C pz
73 -2.705181 3 O px 150 -2.544092 8 H s
120 2.468713 5 H s 40 2.313678 2 C px
119 -2.318873 5 H s 149 2.162448 8 H s
Vector 42 Occ=0.000000D+00 E= 3.236707D-01
MO Center= 3.5D-01, -5.1D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.286102 3 O s 101 -6.949078 4 N s
43 6.160670 2 C s 14 -6.004360 1 N s
46 -4.585917 2 C pz 44 -2.189593 2 C px
104 -1.924868 4 N pz 68 -1.901083 3 O s
149 1.906155 8 H s 130 -1.754697 6 H s
Vector 43 Occ=0.000000D+00 E= 3.887822D-01
MO Center= -4.9D-02, 4.0D-02, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.150923 4 N s 14 2.125407 1 N s
44 2.011807 2 C px 129 -1.316947 6 H s
139 1.310251 7 H s 46 -1.181830 2 C pz
40 -1.088682 2 C px 100 0.954253 4 N pz
130 0.896330 6 H s 140 -0.899150 7 H s
Vector 44 Occ=0.000000D+00 E= 4.208868D-01
MO Center= 6.4D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.200479 3 O s 42 -3.148064 2 C pz
119 -2.569779 5 H s 149 -2.559450 8 H s
46 -2.236509 2 C pz 14 -2.014518 1 N s
101 -1.999046 4 N s 129 1.986031 6 H s
139 1.970683 7 H s 40 -1.822080 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924578D-01
MO Center= -7.0D-01, 1.4D-01, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.169192 6 H s 139 -2.679047 7 H s
44 2.398297 2 C px 39 -2.335522 2 C s
15 2.257591 1 N px 40 1.943279 2 C px
104 -1.744614 4 N pz 119 1.607623 5 H s
149 -1.358544 8 H s 42 -1.172788 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938077D-01
MO Center= 5.1D-02, 3.6D-02, -6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.860373 2 C s 43 5.947978 2 C s
35 -3.774945 2 C s 101 -3.286752 4 N s
14 -3.099779 1 N s 72 -2.547727 3 O s
56 -2.086502 2 C dyy 104 -2.057789 4 N pz
58 -2.044535 2 C dzz 53 -1.970968 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.401313D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.741003 2 C s 14 -9.368391 1 N s
101 -9.351681 4 N s 43 7.882047 2 C s
10 -4.634233 1 N s 97 -4.590156 4 N s
35 -4.504962 2 C s 149 3.268501 8 H s
119 3.227433 5 H s 42 -2.914760 2 C pz
center of mass
--------------
x = 0.03398083 y = 0.05506332 z = 0.06420586
moments of inertia (a.u.)
------------------
164.397604393722 -5.298811952894 5.406728278571
-5.298811952894 330.444937200087 19.346431396034
5.406728278571 19.346431396034 173.512549931406
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.762153 -0.126420 -0.126420 -0.509314
1 0 1 0 0.132816 -0.955933 -0.955933 2.044682
1 0 0 1 -1.313278 -0.302644 -0.302644 -0.707990
2 2 0 0 -14.643870 -57.941910 -57.941910 101.239951
2 1 1 0 -1.511917 -1.453890 -1.453890 1.395863
2 1 0 1 -2.613570 2.321192 2.321192 -7.255954
2 0 2 0 -19.502313 -10.894940 -10.894940 2.287567
2 0 1 1 0.726457 5.295072 5.295072 -9.863687
2 0 0 2 -17.322452 -54.485577 -54.485577 91.648702
Line search:
step= 1.00 grad=-4.3D-06 hess= 1.2D-07 energy= -225.359333 mode=accept
new step= 1.00 predicted energy= -225.359333
--------
Step 39
--------
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 -1.31761581 -0.05182336 0.03269419
2 C 6.0000 0.06246056 0.02088381 0.11119360
3 O 8.0000 0.66921886 -0.08857516 1.15905991
4 N 7.0000 0.69456208 0.22986062 -1.10327393
5 H 1.0000 -1.77556873 0.03231770 0.92501473
6 H 1.0000 -1.78013789 0.41948598 -0.72766461
7 H 1.0000 0.23453268 -0.08347374 -1.94277244
8 H 1.0000 1.68451851 0.05070688 -1.07481271
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7210292872
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5093139660 2.0446821553 -0.7079901410
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4536.8
Time prior to 1st pass: 4536.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593335005 -3.49D+02 9.45D-07 1.23D-08 4547.8
d= 0,ls=0.0,diis 2 -225.3593334967 3.85D-09 6.59D-07 5.54D-08 4559.0
Total DFT energy = -225.359333496670
One electron energy = -551.323589289947
Coulomb energy = 231.627579979509
Exchange-Corr. energy = -29.384353473451
Nuclear repulsion energy = 123.721029287220
Numeric. integr. density = 31.999998302876
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030690D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055406D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405852 3 O s 35 0.272489 2 C s
68 0.253633 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306362D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298438 1 N s 93 0.297115 4 N s
64 -0.279119 3 O s 68 -0.196232 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911024D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357569 1 N s 93 -0.358684 4 N s
10 0.181536 1 N s 97 -0.181839 4 N s
Vector 8 Occ=2.000000D+00 E=-6.220154D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319916 2 C s 7 0.193171 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592396D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209487 4 N pz 36 0.173362 2 C px
7 -0.158827 1 N px 128 0.155418 6 H s
138 -0.151461 7 H s
Vector 10 Occ=2.000000D+00 E=-5.464676D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205631 1 N pz 94 0.169006 4 N px
Vector 11 Occ=2.000000D+00 E=-4.784317D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237141 4 N px 9 -0.182711 1 N pz
118 -0.174186 5 H s 148 0.174858 8 H s
90 0.164798 4 N px 7 0.154649 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352812D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247095 2 C py 66 0.194047 3 O py
33 0.166355 2 C py 70 0.159970 3 O py
95 0.159282 4 N py 8 0.152559 1 N py
Vector 13 Occ=2.000000D+00 E=-4.258319D-01
MO Center= 5.6D-01, -7.0D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310268 3 O s 67 0.284532 3 O pz
64 0.227669 3 O s 63 0.203737 3 O pz
38 -0.189814 2 C pz 71 0.183711 3 O pz
65 0.165845 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916826D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.302078 4 N py 99 0.275837 4 N py
8 -0.270799 1 N py 12 -0.245810 1 N py
91 0.204859 4 N py 4 -0.183509 1 N py
Vector 15 Occ=2.000000D+00 E=-2.898423D-01
MO Center= 2.0D-01, -4.2D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298874 3 O py 70 0.260703 3 O py
62 0.204358 3 O py 8 -0.178071 1 N py
65 0.168021 3 O px 12 -0.159619 1 N py
69 0.151850 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708400D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309293 3 O px 69 0.276704 3 O px
61 0.213811 3 O px 67 -0.192175 3 O pz
71 -0.171908 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.492586D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838187 6 H s 140 -0.840193 7 H s
43 0.830827 2 C s 101 0.402524 4 N s
14 0.400148 1 N s 120 -0.334274 5 H s
150 -0.332059 8 H s 10 0.291116 1 N s
97 0.290244 4 N s 139 -0.259806 7 H s
Vector 18 Occ=0.000000D+00 E= 2.120476D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.116126 5 H s 130 1.112391 6 H s
140 -1.117904 7 H s 150 -1.108690 8 H s
44 1.028427 2 C px 46 -0.591337 2 C pz
15 0.466041 1 N px 104 -0.404603 4 N pz
139 -0.264300 7 H s 129 0.262524 6 H s
Vector 19 Occ=0.000000D+00 E= 2.189582D-02
MO Center= -2.7D-01, 8.6D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.644579 8 H s 120 1.632351 5 H s
130 -1.477120 6 H s 140 -1.465076 7 H s
43 1.156593 2 C s 14 -0.741532 1 N s
101 -0.738740 4 N s 17 -0.518387 1 N pz
39 0.481792 2 C s 104 -0.454643 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.995111D-02
MO Center= -2.5D-02, 3.4D-02, -6.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.344190 5 H s 150 -1.324176 8 H s
130 -0.916592 6 H s 140 0.899280 7 H s
41 0.541795 2 C py 17 -0.504435 1 N pz
14 0.431498 1 N s 101 -0.430022 4 N s
129 -0.420341 6 H s 139 0.418445 7 H s
Vector 21 Occ=0.000000D+00 E= 4.548805D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.526450 6 H s 140 -2.536974 7 H s
150 1.820825 8 H s 120 -1.805821 5 H s
102 -0.723547 4 N px 17 0.668076 1 N pz
14 -0.597661 1 N s 101 0.595174 4 N s
119 -0.371954 5 H s 149 0.369060 8 H s
Vector 22 Occ=0.000000D+00 E= 6.537445D-02
MO Center= 7.3D-02, -4.7D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.954753 2 C s 14 -2.376535 1 N s
72 -2.367332 3 O s 101 -2.370085 4 N s
120 -1.159373 5 H s 150 -1.147776 8 H s
39 0.899563 2 C s 140 -0.533029 7 H s
10 0.529890 1 N s 97 0.530936 4 N s
Vector 23 Occ=0.000000D+00 E= 6.916810D-02
MO Center= 2.4D-02, 5.4D-02, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.984456 2 C py 104 -0.631460 4 N pz
150 -0.594293 8 H s 15 0.591013 1 N px
120 0.570795 5 H s 74 -0.514134 3 O py
101 -0.512862 4 N s 16 -0.473811 1 N py
14 0.448351 1 N s 44 0.446698 2 C px
Vector 24 Occ=0.000000D+00 E= 8.854233D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.204778 2 C s 46 -4.709263 2 C pz
14 -3.758755 1 N s 101 -3.773383 4 N s
44 -2.710352 2 C px 72 1.972193 3 O s
130 -1.891688 6 H s 140 -1.897290 7 H s
102 1.260563 4 N px 15 -1.096084 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135293D-01
MO Center= 1.2D-01, 1.2D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.993490 2 C px 14 5.831688 1 N s
101 -5.711757 4 N s 46 -3.948130 2 C pz
150 -3.627753 8 H s 120 3.577714 5 H s
15 0.924080 1 N px 104 -0.906930 4 N pz
73 -0.764908 3 O px 129 -0.720885 6 H s
Vector 26 Occ=0.000000D+00 E= 1.151856D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.330157 2 C s 149 -1.811821 8 H s
119 -1.788706 5 H s 43 1.542479 2 C s
72 -1.356081 3 O s 10 1.205172 1 N s
97 1.199935 4 N s 102 1.149513 4 N px
130 1.027428 6 H s 139 -1.008598 7 H s
Vector 27 Occ=0.000000D+00 E= 1.236148D-01
MO Center= -2.7D-01, 9.5D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.079921 4 N s 14 2.931175 1 N s
43 -1.985712 2 C s 39 -1.538070 2 C s
103 -1.459585 4 N py 16 1.435853 1 N py
46 1.139441 2 C pz 139 -0.787685 7 H s
129 -0.762639 6 H s 120 -0.723797 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336420D-01
MO Center= -4.5D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.725340 2 C px 17 2.685319 1 N pz
104 -2.052147 4 N pz 102 -1.809341 4 N px
46 -1.713691 2 C pz 130 1.503582 6 H s
140 -1.493683 7 H s 129 1.427733 6 H s
139 -1.417221 7 H s 119 -1.111584 5 H s
Vector 29 Occ=0.000000D+00 E= 1.355154D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.913357 2 C s 39 2.513673 2 C s
15 -1.987997 1 N px 14 1.911605 1 N s
104 -1.917243 4 N pz 101 1.903724 4 N s
150 -1.726017 8 H s 120 -1.707078 5 H s
46 1.185387 2 C pz 97 -1.127186 4 N s
Vector 30 Occ=0.000000D+00 E= 1.472938D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.897533 4 N px 15 2.155579 1 N px
17 -2.136704 1 N pz 130 2.042322 6 H s
140 -2.041313 7 H s 44 -1.739219 2 C px
101 1.736400 4 N s 14 -1.690431 1 N s
119 1.132907 5 H s 149 -1.134419 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569649D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.234055 5 H s 150 2.216148 8 H s
130 -2.009513 6 H s 140 -1.970262 7 H s
72 1.293785 3 O s 17 -1.103990 1 N pz
104 -1.064064 4 N pz 119 -0.933816 5 H s
149 -0.935815 8 H s 97 0.890396 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727915D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.984376 6 H s 140 2.989985 7 H s
150 -2.791716 8 H s 120 2.767688 5 H s
102 1.585291 4 N px 17 -1.453670 1 N pz
14 1.128981 1 N s 101 -1.133459 4 N s
139 -0.949948 7 H s 129 0.922272 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924308D-01
MO Center= -9.1D-02, 5.3D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.613206 1 N s 101 -5.634122 4 N s
139 3.647186 7 H s 129 -3.591789 6 H s
16 2.720394 1 N py 102 2.666561 4 N px
17 -2.569103 1 N pz 45 -2.372342 2 C py
103 2.345613 4 N py 140 1.398261 7 H s
Vector 34 Occ=0.000000D+00 E= 2.029744D-01
MO Center= -2.1D-01, 8.1D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.239451 2 C s 17 -3.492833 1 N pz
129 -3.246394 6 H s 139 -3.178966 7 H s
104 -2.757479 4 N pz 102 -2.538961 4 N px
149 2.356876 8 H s 119 2.266191 5 H s
39 1.615682 2 C s 101 -1.510595 4 N s
Vector 35 Occ=0.000000D+00 E= 2.144829D-01
MO Center= -1.7D-01, 4.0D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282323 5 H s 149 -4.184782 8 H s
102 3.317927 4 N px 17 -3.213999 1 N pz
14 -2.763203 1 N s 101 2.545768 4 N s
120 1.365323 5 H s 150 -1.358263 8 H s
15 1.122156 1 N px 97 1.065899 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413492D-01
MO Center= -1.5D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.847707 2 C s 14 -13.227529 1 N s
101 -13.231431 4 N s 39 5.829887 2 C s
46 -3.289053 2 C pz 129 2.755330 6 H s
139 2.748326 7 H s 15 -2.171450 1 N px
149 1.933376 8 H s 44 -1.921866 2 C px
Vector 37 Occ=0.000000D+00 E= 2.489281D-01
MO Center= 1.1D-01, 1.5D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.104406 1 N s 101 -10.110217 4 N s
44 5.135476 2 C px 15 4.457978 1 N px
104 -3.841358 4 N pz 46 -2.878785 2 C pz
102 2.296911 4 N px 120 2.286889 5 H s
150 -2.281543 8 H s 10 -2.177783 1 N s
Vector 38 Occ=0.000000D+00 E= 2.606927D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.450915 2 C s 72 -4.909917 3 O s
75 4.013647 3 O pz 43 3.713402 2 C s
46 -3.426376 2 C pz 17 2.540084 1 N pz
73 2.338471 3 O px 44 -1.896465 2 C px
102 1.894554 4 N px 104 1.782096 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.837030D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626271 2 C py 74 -2.407625 3 O py
17 -1.609541 1 N pz 102 1.491365 4 N px
119 1.070407 5 H s 149 -1.042212 8 H s
101 -0.856445 4 N s 103 -0.857305 4 N py
140 0.802214 7 H s 14 0.798123 1 N s
Vector 40 Occ=0.000000D+00 E= 2.900139D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.913700 1 N s 101 4.926015 4 N s
39 -4.780556 2 C s 46 1.811977 2 C pz
97 1.617259 4 N s 10 1.605661 1 N s
149 -1.417406 8 H s 119 -1.362381 5 H s
129 -1.347557 6 H s 139 -1.319671 7 H s
Vector 41 Occ=0.000000D+00 E= 3.225808D-01
MO Center= 5.2D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.144297 1 N s 101 -10.573075 4 N s
44 8.267011 2 C px 46 -4.466320 2 C pz
73 -2.705202 3 O px 150 -2.544038 8 H s
120 2.468724 5 H s 40 2.313662 2 C px
119 -2.318801 5 H s 149 2.162525 8 H s
Vector 42 Occ=0.000000D+00 E= 3.236710D-01
MO Center= 3.5D-01, -5.1D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.286084 3 O s 101 -6.948655 4 N s
43 6.160695 2 C s 14 -6.004976 1 N s
46 -4.585728 2 C pz 44 -2.190002 2 C px
104 -1.924802 4 N pz 68 -1.901122 3 O s
149 1.906095 8 H s 130 -1.754657 6 H s
Vector 43 Occ=0.000000D+00 E= 3.887807D-01
MO Center= -4.9D-02, 4.0D-02, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.151188 4 N s 14 2.125626 1 N s
44 2.011993 2 C px 129 -1.316933 6 H s
139 1.310258 7 H s 46 -1.181951 2 C pz
40 -1.088613 2 C px 100 0.954218 4 N pz
130 0.896312 6 H s 140 -0.899136 7 H s
Vector 44 Occ=0.000000D+00 E= 4.208868D-01
MO Center= 6.4D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.200505 3 O s 42 -3.148046 2 C pz
119 -2.569793 5 H s 149 -2.559466 8 H s
46 -2.236526 2 C pz 14 -2.014505 1 N s
101 -1.999016 4 N s 129 1.986001 6 H s
139 1.970645 7 H s 40 -1.822065 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924577D-01
MO Center= -7.0D-01, 1.4D-01, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.169038 6 H s 139 -2.679280 7 H s
44 2.398275 2 C px 39 -2.333592 2 C s
15 2.257356 1 N px 40 1.943325 2 C px
104 -1.744885 4 N pz 119 1.607560 5 H s
149 -1.358666 8 H s 42 -1.172866 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938074D-01
MO Center= 5.0D-02, 3.6D-02, -6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.860966 2 C s 43 5.948213 2 C s
35 -3.775097 2 C s 101 -3.286863 4 N s
14 -3.100034 1 N s 72 -2.547867 3 O s
56 -2.086581 2 C dyy 104 -2.057541 4 N pz
58 -2.044625 2 C dzz 53 -1.971040 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.401302D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.740772 2 C s 14 -9.368330 1 N s
101 -9.351648 4 N s 43 7.881936 2 C s
10 -4.634261 1 N s 97 -4.590194 4 N s
35 -4.504890 2 C s 149 3.268521 8 H s
119 3.227429 5 H s 42 -2.914786 2 C pz
center of mass
--------------
x = 0.03398083 y = 0.05506332 z = 0.06420586
moments of inertia (a.u.)
------------------
164.397604393722 -5.298811952894 5.406728278571
-5.298811952894 330.444937200087 19.346431396034
5.406728278571 19.346431396034 173.512549931406
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.762129 -0.126407 -0.126407 -0.509314
1 0 1 0 0.132814 -0.955934 -0.955934 2.044682
1 0 0 1 -1.313228 -0.302619 -0.302619 -0.707990
2 2 0 0 -14.643816 -57.941883 -57.941883 101.239951
2 1 1 0 -1.512000 -1.453932 -1.453932 1.395863
2 1 0 1 -2.613448 2.321253 2.321253 -7.255954
2 0 2 0 -19.502321 -10.894944 -10.894944 2.287567
2 0 1 1 0.726468 5.295077 5.295077 -9.863687
2 0 0 2 -17.322234 -54.485468 -54.485468 91.648702
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.489933 -0.097932 0.061783 0.000160 0.000079 0.000584
2 C 0.118033 0.039465 0.210125 0.000060 -0.000061 0.000294
3 O 1.264640 -0.167383 2.190306 0.000025 -0.000059 0.000047
4 N 1.312532 0.434374 -2.084885 0.000404 0.000032 0.000476
5 H -3.355338 0.061072 1.748024 -0.000074 0.000091 0.000092
6 H -3.363973 0.792714 -1.375087 -0.000225 -0.000204 -0.000725
7 H 0.443203 -0.157742 -3.671308 -0.000291 0.000193 -0.000603
8 H 3.183278 0.095822 -2.031102 -0.000060 -0.000071 -0.000166
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.98 |
----------------------------------------
| WALL | 0.04 | 32.99 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 39 -225.35933350 -4.2D-06 0.00072 0.00029 0.00122 0.00364 4602.4
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4598.6
Time prior to 1st pass: 4598.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593361866 -3.49D+02 1.95D-05 9.76D-06 4609.7
d= 0,ls=0.0,diis 2 -225.3593376697 -1.48D-06 3.49D-06 1.51D-07 4620.9
d= 0,ls=0.0,diis 3 -225.3593376706 -9.16D-10 1.85D-06 2.55D-07 4632.2
Total DFT energy = -225.359337670600
One electron energy = -551.320645262073
Coulomb energy = 231.625056886026
Exchange-Corr. energy = -29.384155808933
Nuclear repulsion energy = 123.720406514379
Numeric. integr. density = 31.999998154458
Total iterative time = 33.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030690D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055436D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405917 3 O s 35 0.272481 2 C s
68 0.253678 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306538D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298463 1 N s 93 0.297131 4 N s
64 -0.279053 3 O s 68 -0.196190 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910936D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357552 1 N s 93 -0.358671 4 N s
10 0.181515 1 N s 97 -0.181824 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219930D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319905 2 C s 7 0.193177 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592075D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209468 4 N pz 36 0.173281 2 C px
7 -0.158698 1 N px 128 0.155391 6 H s
138 -0.151494 7 H s
Vector 10 Occ=2.000000D+00 E=-5.464168D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205523 1 N pz 94 0.169021 4 N px
Vector 11 Occ=2.000000D+00 E=-4.783580D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237112 4 N px 9 -0.182610 1 N pz
118 -0.174146 5 H s 148 0.174768 8 H s
90 0.164771 4 N px 7 0.154828 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352942D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247110 2 C py 66 0.194161 3 O py
33 0.166365 2 C py 70 0.160058 3 O py
95 0.159191 4 N py 8 0.152412 1 N py
Vector 13 Occ=2.000000D+00 E=-4.258857D-01
MO Center= 5.6D-01, -7.0D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310257 3 O s 67 0.284586 3 O pz
64 0.227645 3 O s 63 0.203773 3 O pz
38 -0.189724 2 C pz 71 0.183746 3 O pz
65 0.165776 3 O px
Vector 14 Occ=2.000000D+00 E=-2.916997D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.301722 4 N py 99 0.275479 4 N py
8 -0.271040 1 N py 12 -0.245995 1 N py
91 0.204622 4 N py 4 -0.183685 1 N py
Vector 15 Occ=2.000000D+00 E=-2.899432D-01
MO Center= 2.1D-01, -4.1D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298808 3 O py 70 0.260626 3 O py
62 0.204314 3 O py 8 -0.177193 1 N py
65 0.168263 3 O px 12 -0.158754 1 N py
69 0.152062 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708369D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309197 3 O px 69 0.276621 3 O px
61 0.213743 3 O px 67 -0.192075 3 O pz
71 -0.171822 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.489682D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838242 6 H s 140 -0.840048 7 H s
43 0.831312 2 C s 101 0.402138 4 N s
14 0.399952 1 N s 120 -0.334681 5 H s
150 -0.332544 8 H s 10 0.290956 1 N s
97 0.290139 4 N s 139 -0.259458 7 H s
Vector 18 Occ=0.000000D+00 E= 2.108319D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.114230 5 H s 130 1.112870 6 H s
140 -1.117954 7 H s 150 -1.107434 8 H s
44 1.027448 2 C px 46 -0.590611 2 C pz
15 0.466036 1 N px 104 -0.404552 4 N pz
139 -0.264553 7 H s 129 0.262900 6 H s
Vector 19 Occ=0.000000D+00 E= 2.192075D-02
MO Center= -2.7D-01, 8.5D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.643672 8 H s 120 1.633592 5 H s
130 -1.478374 6 H s 140 -1.466527 7 H s
43 1.159931 2 C s 14 -0.742624 1 N s
101 -0.740294 4 N s 17 -0.517746 1 N pz
39 0.482817 2 C s 104 -0.454171 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.986235D-02
MO Center= -2.3D-02, 3.4D-02, -8.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.348581 5 H s 150 -1.331745 8 H s
130 -0.917211 6 H s 140 0.902330 7 H s
41 0.540564 2 C py 17 -0.505598 1 N pz
14 0.436454 1 N s 101 -0.434703 4 N s
129 -0.420777 6 H s 139 0.419049 7 H s
Vector 21 Occ=0.000000D+00 E= 4.550461D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.521779 6 H s 140 -2.531568 7 H s
150 1.815529 8 H s 120 -1.801646 5 H s
102 -0.721244 4 N px 17 0.665364 1 N pz
14 -0.594247 1 N s 101 0.591892 4 N s
119 -0.370992 5 H s 149 0.368396 8 H s
Vector 22 Occ=0.000000D+00 E= 6.535764D-02
MO Center= 7.3D-02, -2.4D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.955530 2 C s 14 -2.375863 1 N s
72 -2.367857 3 O s 101 -2.370307 4 N s
120 -1.159036 5 H s 150 -1.148746 8 H s
39 0.901213 2 C s 140 -0.532631 7 H s
10 0.529584 1 N s 97 0.530478 4 N s
Vector 23 Occ=0.000000D+00 E= 6.917487D-02
MO Center= 2.4D-02, 5.1D-02, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.984953 2 C py 104 -0.630279 4 N pz
150 -0.594955 8 H s 15 0.591857 1 N px
120 0.573775 5 H s 74 -0.513579 3 O py
101 -0.503096 4 N s 16 -0.473941 1 N py
14 0.444876 1 N s 44 0.440949 2 C px
Vector 24 Occ=0.000000D+00 E= 8.855036D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.207284 2 C s 46 -4.710387 2 C pz
14 -3.761706 1 N s 101 -3.774449 4 N s
44 -2.712045 2 C px 72 1.972961 3 O s
130 -1.894511 6 H s 140 -1.899766 7 H s
102 1.259906 4 N px 15 -1.096032 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135050D-01
MO Center= 1.2D-01, 2.1D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.987209 2 C px 14 5.826219 1 N s
101 -5.719969 4 N s 46 -3.947447 2 C pz
150 -3.623728 8 H s 120 3.579791 5 H s
15 0.924326 1 N px 104 -0.903515 4 N pz
73 -0.765774 3 O px 129 -0.719732 6 H s
Vector 26 Occ=0.000000D+00 E= 1.152479D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.329423 2 C s 149 -1.814685 8 H s
119 -1.794602 5 H s 43 1.541299 2 C s
72 -1.356088 3 O s 10 1.204742 1 N s
97 1.200000 4 N s 102 1.153170 4 N px
130 1.025726 6 H s 140 1.010849 7 H s
Vector 27 Occ=0.000000D+00 E= 1.235627D-01
MO Center= -2.7D-01, 9.3D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.076670 4 N s 14 2.943740 1 N s
43 -1.984137 2 C s 39 -1.541636 2 C s
103 -1.459081 4 N py 16 1.435542 1 N py
46 1.132842 2 C pz 139 -0.784694 7 H s
129 -0.763172 6 H s 120 -0.719622 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336213D-01
MO Center= -4.6D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.738976 2 C px 17 2.676274 1 N pz
104 -2.053551 4 N pz 102 -1.799153 4 N px
46 -1.721872 2 C pz 130 1.509634 6 H s
140 -1.496235 7 H s 129 1.425349 6 H s
139 -1.414616 7 H s 119 -1.101366 5 H s
Vector 29 Occ=0.000000D+00 E= 1.355490D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.919441 2 C s 39 2.520533 2 C s
15 -1.987248 1 N px 104 -1.918999 4 N pz
14 1.904987 1 N s 101 1.894939 4 N s
150 -1.725325 8 H s 120 -1.705167 5 H s
46 1.179542 2 C pz 97 -1.127760 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473068D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.906817 4 N px 15 2.151038 1 N px
17 -2.148750 1 N pz 130 2.032594 6 H s
140 -2.034063 7 H s 44 -1.747827 2 C px
101 1.732599 4 N s 14 -1.689806 1 N s
119 1.135464 5 H s 149 -1.138234 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569895D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.234589 5 H s 150 2.217458 8 H s
130 -2.010179 6 H s 140 -1.971283 7 H s
72 1.292187 3 O s 17 -1.099477 1 N pz
104 -1.062163 4 N pz 119 -0.934952 5 H s
149 -0.934758 8 H s 97 0.888366 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727902D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.981421 6 H s 140 2.986935 7 H s
150 -2.789959 8 H s 120 2.767059 5 H s
102 1.581071 4 N px 17 -1.448095 1 N pz
14 1.126698 1 N s 101 -1.132306 4 N s
139 -0.952567 7 H s 129 0.926077 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924021D-01
MO Center= -9.0D-02, 5.3D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.615432 1 N s 101 -5.631545 4 N s
139 3.642819 7 H s 129 -3.589197 6 H s
16 2.727628 1 N py 102 2.664647 4 N px
17 -2.560404 1 N pz 45 -2.377451 2 C py
103 2.352262 4 N py 140 1.394251 7 H s
Vector 34 Occ=0.000000D+00 E= 2.028942D-01
MO Center= -2.1D-01, 8.0D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.262016 2 C s 17 -3.491017 1 N pz
129 -3.249750 6 H s 139 -3.180989 7 H s
104 -2.758110 4 N pz 102 -2.532447 4 N px
149 2.349385 8 H s 119 2.262578 5 H s
39 1.611473 2 C s 101 -1.513246 4 N s
Vector 35 Occ=0.000000D+00 E= 2.145731D-01
MO Center= -1.7D-01, 4.1D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282524 5 H s 149 -4.190180 8 H s
102 3.315129 4 N px 17 -3.215165 1 N pz
14 -2.793783 1 N s 101 2.587739 4 N s
120 1.360924 5 H s 150 -1.353950 8 H s
15 1.110651 1 N px 97 1.060991 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413700D-01
MO Center= -1.5D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.846521 2 C s 14 -13.228059 1 N s
101 -13.226310 4 N s 39 5.836739 2 C s
46 -3.288114 2 C pz 129 2.757659 6 H s
139 2.752610 7 H s 15 -2.170201 1 N px
44 -1.922795 2 C px 149 1.931764 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489419D-01
MO Center= 1.0D-01, 1.6D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.095342 1 N s 101 -10.110825 4 N s
44 5.134995 2 C px 15 4.463284 1 N px
104 -3.836192 4 N pz 46 -2.882961 2 C pz
102 2.315603 4 N px 120 2.292806 5 H s
150 -2.288384 8 H s 10 -2.180517 1 N s
Vector 38 Occ=0.000000D+00 E= 2.605987D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.449538 2 C s 72 -4.911876 3 O s
75 4.013581 3 O pz 43 3.673023 2 C s
46 -3.407800 2 C pz 17 2.528761 1 N pz
73 2.337123 3 O px 44 -1.894479 2 C px
102 1.881821 4 N px 104 1.785995 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836986D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626287 2 C py 74 -2.407576 3 O py
17 -1.609914 1 N pz 102 1.495124 4 N px
119 1.068696 5 H s 149 -1.043474 8 H s
101 -0.862784 4 N s 103 -0.855329 4 N py
14 0.812935 1 N s 140 0.803380 7 H s
Vector 40 Occ=0.000000D+00 E= 2.900015D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.910061 1 N s 101 4.923744 4 N s
39 -4.773675 2 C s 46 1.800998 2 C pz
97 1.618435 4 N s 10 1.607656 1 N s
149 -1.417957 8 H s 119 -1.367405 5 H s
129 -1.341994 6 H s 139 -1.318184 7 H s
Vector 41 Occ=0.000000D+00 E= 3.225549D-01
MO Center= 5.2D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.121771 1 N s 101 -10.594988 4 N s
44 8.260064 2 C px 46 -4.481861 2 C pz
73 -2.706879 3 O px 150 -2.539436 8 H s
120 2.469801 5 H s 40 2.312222 2 C px
119 -2.317019 5 H s 149 2.173051 8 H s
Vector 42 Occ=0.000000D+00 E= 3.236275D-01
MO Center= 3.6D-01, -5.0D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.278593 3 O s 101 -6.933827 4 N s
43 6.189042 2 C s 14 -6.060375 1 N s
46 -4.586483 2 C pz 44 -2.225398 2 C px
104 -1.917446 4 N pz 68 -1.900866 3 O s
149 1.896084 8 H s 130 -1.753104 6 H s
Vector 43 Occ=0.000000D+00 E= 3.886761D-01
MO Center= -4.9D-02, 4.0D-02, -8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.148994 4 N s 14 2.126198 1 N s
44 2.016160 2 C px 129 -1.310614 6 H s
139 1.303180 7 H s 46 -1.183751 2 C pz
40 -1.085473 2 C px 100 0.953222 4 N pz
130 0.896627 6 H s 140 -0.898804 7 H s
Vector 44 Occ=0.000000D+00 E= 4.209391D-01
MO Center= 6.4D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.199037 3 O s 42 -3.145266 2 C pz
119 -2.568621 5 H s 149 -2.558187 8 H s
46 -2.232502 2 C pz 14 -2.011969 1 N s
101 -1.996787 4 N s 129 1.984804 6 H s
139 1.970003 7 H s 40 -1.820662 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924576D-01
MO Center= -6.6D-01, 1.3D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.147489 6 H s 139 -2.715395 7 H s
44 2.398251 2 C px 15 2.220830 1 N px
39 -2.045025 2 C s 40 1.951464 2 C px
104 -1.783780 4 N pz 119 1.594812 5 H s
149 -1.376461 8 H s 46 -1.194120 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938132D-01
MO Center= 1.2D-02, 4.1D-02, -6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.928729 2 C s 43 5.986811 2 C s
35 -3.794794 2 C s 101 -3.305710 4 N s
14 -3.139151 1 N s 72 -2.550181 3 O s
56 -2.096679 2 C dyy 58 -2.056982 2 C dzz
104 -2.026548 4 N pz 53 -1.980344 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.400668D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.695638 2 C s 14 -9.354118 1 N s
101 -9.343922 4 N s 43 7.860082 2 C s
10 -4.636230 1 N s 97 -4.595340 4 N s
35 -4.493780 2 C s 149 3.273477 8 H s
119 3.236147 5 H s 42 -2.923007 2 C pz
center of mass
--------------
x = 0.03384541 y = 0.05519795 z = 0.06385697
moments of inertia (a.u.)
------------------
164.405754541667 -5.311350276927 5.393328075853
-5.311350276927 330.441476798507 19.327242263206
5.393328075853 19.327242263206 173.508729351496
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.761338 -0.124131 -0.124131 -0.513076
1 0 1 0 0.132554 -0.957943 -0.957943 2.048439
1 0 0 1 -1.311795 -0.297069 -0.297069 -0.717656
2 2 0 0 -14.644902 -57.940165 -57.940165 101.235429
2 1 1 0 -1.512037 -1.456857 -1.456857 1.401677
2 1 0 1 -2.616002 2.318125 2.318125 -7.252252
2 0 2 0 -19.498512 -10.896026 -10.896026 2.293539
2 0 1 1 0.725675 5.289813 5.289813 -9.853951
2 0 0 2 -17.327377 -54.486070 -54.486070 91.644762
Line search:
step= 1.00 grad=-4.3D-06 hess= 1.4D-07 energy= -225.359338 mode=accept
new step= 1.00 predicted energy= -225.359338
--------
Step 40
--------
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 -1.31768211 -0.05188315 0.03227945
2 C 6.0000 0.06242581 0.02099095 0.11107118
3 O 8.0000 0.66913216 -0.08830629 1.15897041
4 N 7.0000 0.69442670 0.22984881 -1.10350528
5 H 1.0000 -1.77559242 0.03097684 0.92477376
6 H 1.0000 -1.78001341 0.42151733 -0.72687173
7 H 1.0000 0.23474253 -0.08531365 -1.94253721
8 H 1.0000 1.68453099 0.05155190 -1.07474182
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7204065144
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5130757557 2.0484392143 -0.7176564658
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4632.8
Time prior to 1st pass: 4632.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593376922 -3.49D+02 1.04D-06 1.51D-08 4643.9
d= 0,ls=0.0,diis 2 -225.3593376871 5.16D-09 7.28D-07 6.82D-08 4654.9
Total DFT energy = -225.359337687082
One electron energy = -551.322197439466
Coulomb energy = 231.626784732507
Exchange-Corr. energy = -29.384331494502
Nuclear repulsion energy = 123.720406514379
Numeric. integr. density = 31.999998154887
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030691D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565283 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055437D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405905 3 O s 35 0.272488 2 C s
68 0.253669 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306557D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298453 1 N s 93 0.297135 4 N s
64 -0.279061 3 O s 68 -0.196194 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910976D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357558 1 N s 93 -0.358667 4 N s
10 0.181518 1 N s 97 -0.181821 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219968D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319902 2 C s 7 0.193176 1 N px
Vector 9 Occ=2.000000D+00 E=-5.592101D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209474 4 N pz 36 0.173284 2 C px
7 -0.158701 1 N px 128 0.155385 6 H s
138 -0.151497 7 H s
Vector 10 Occ=2.000000D+00 E=-5.464185D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205527 1 N pz 94 0.169019 4 N px
Vector 11 Occ=2.000000D+00 E=-4.783623D-01
MO Center= -2.1D-01, 7.2D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237112 4 N px 9 -0.182614 1 N pz
118 -0.174148 5 H s 148 0.174767 8 H s
90 0.164771 4 N px 7 0.154827 1 N px
Vector 12 Occ=2.000000D+00 E=-4.352969D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247112 2 C py 66 0.194151 3 O py
33 0.166366 2 C py 70 0.160051 3 O py
95 0.159196 4 N py 8 0.152416 1 N py
Vector 13 Occ=2.000000D+00 E=-4.258815D-01
MO Center= 5.6D-01, -7.0D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310266 3 O s 67 0.284584 3 O pz
64 0.227651 3 O s 63 0.203772 3 O pz
38 -0.189725 2 C pz 71 0.183745 3 O pz
65 0.165774 3 O px
Vector 14 Occ=2.000000D+00 E=-2.917045D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.301705 4 N py 99 0.275460 4 N py
8 -0.271066 1 N py 12 -0.246017 1 N py
91 0.204610 4 N py 4 -0.183703 1 N py
Vector 15 Occ=2.000000D+00 E=-2.899415D-01
MO Center= 2.1D-01, -4.1D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298820 3 O py 70 0.260637 3 O py
62 0.204322 3 O py 8 -0.177159 1 N py
65 0.168242 3 O px 12 -0.158723 1 N py
69 0.152045 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708337D-01
MO Center= 4.1D-01, -4.0D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309210 3 O px 69 0.276635 3 O px
61 0.213752 3 O px 67 -0.192079 3 O pz
71 -0.171827 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.489679D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838222 6 H s 140 -0.840040 7 H s
43 0.831298 2 C s 101 0.402144 4 N s
14 0.399957 1 N s 120 -0.334693 5 H s
150 -0.332557 8 H s 10 0.290956 1 N s
97 0.290139 4 N s 139 -0.259450 7 H s
Vector 18 Occ=0.000000D+00 E= 2.108188D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.114252 5 H s 130 1.112833 6 H s
140 -1.117907 7 H s 150 -1.107454 8 H s
44 1.027451 2 C px 46 -0.590608 2 C pz
15 0.466031 1 N px 104 -0.404542 4 N pz
139 -0.264544 7 H s 129 0.262892 6 H s
Vector 19 Occ=0.000000D+00 E= 2.192030D-02
MO Center= -2.7D-01, 8.5D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.643672 8 H s 120 1.633573 5 H s
130 -1.478369 6 H s 140 -1.466544 7 H s
43 1.159936 2 C s 14 -0.742633 1 N s
101 -0.740294 4 N s 17 -0.517732 1 N pz
39 0.482821 2 C s 104 -0.454171 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.986072D-02
MO Center= -2.3D-02, 3.4D-02, -8.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.348480 5 H s 150 -1.331624 8 H s
130 -0.917061 6 H s 140 0.902155 7 H s
41 0.540582 2 C py 17 -0.505546 1 N pz
14 0.436413 1 N s 101 -0.434678 4 N s
129 -0.420748 6 H s 139 0.419016 7 H s
Vector 21 Occ=0.000000D+00 E= 4.550387D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.521853 6 H s 140 -2.531624 7 H s
150 1.815567 8 H s 120 -1.801687 5 H s
102 -0.721266 4 N px 17 0.665400 1 N pz
14 -0.594242 1 N s 101 0.591910 4 N s
119 -0.371000 5 H s 149 0.368403 8 H s
Vector 22 Occ=0.000000D+00 E= 6.535725D-02
MO Center= 7.3D-02, -2.5D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.955574 2 C s 14 -2.375904 1 N s
72 -2.367843 3 O s 101 -2.370312 4 N s
120 -1.159049 5 H s 150 -1.148710 8 H s
39 0.901217 2 C s 140 -0.532666 7 H s
10 0.529587 1 N s 97 0.530492 4 N s
Vector 23 Occ=0.000000D+00 E= 6.917423D-02
MO Center= 2.4D-02, 5.1D-02, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.984934 2 C py 104 -0.630295 4 N pz
150 -0.595010 8 H s 15 0.591859 1 N px
120 0.573764 5 H s 74 -0.513580 3 O py
101 -0.503134 4 N s 16 -0.473932 1 N py
14 0.444815 1 N s 44 0.440980 2 C px
Vector 24 Occ=0.000000D+00 E= 8.855049D-02
MO Center= 3.5D-01, -3.2D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.207233 2 C s 46 -4.710385 2 C pz
14 -3.761670 1 N s 101 -3.774429 4 N s
44 -2.712029 2 C px 72 1.972980 3 O s
130 -1.894493 6 H s 140 -1.899756 7 H s
102 1.259917 4 N px 15 -1.096033 1 N px
Vector 25 Occ=0.000000D+00 E= 1.135049D-01
MO Center= 1.2D-01, 2.1D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.987211 2 C px 14 5.826233 1 N s
101 -5.719956 4 N s 46 -3.947421 2 C pz
150 -3.623727 8 H s 120 3.579846 5 H s
15 0.924350 1 N px 104 -0.903484 4 N pz
73 -0.765790 3 O px 129 -0.719694 6 H s
Vector 26 Occ=0.000000D+00 E= 1.152477D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.329478 2 C s 149 -1.814662 8 H s
119 -1.794633 5 H s 43 1.541292 2 C s
72 -1.356058 3 O s 10 1.204724 1 N s
97 1.199991 4 N s 102 1.153161 4 N px
130 1.025678 6 H s 140 1.010838 7 H s
Vector 27 Occ=0.000000D+00 E= 1.235621D-01
MO Center= -2.7D-01, 9.4D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.076649 4 N s 14 2.943512 1 N s
43 -1.984056 2 C s 39 -1.541622 2 C s
103 -1.459088 4 N py 16 1.435531 1 N py
46 1.132816 2 C pz 139 -0.784724 7 H s
129 -0.763159 6 H s 120 -0.719639 5 H s
Vector 28 Occ=0.000000D+00 E= 1.336204D-01
MO Center= -4.6D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.739003 2 C px 17 2.676280 1 N pz
104 -2.053506 4 N pz 102 -1.799154 4 N px
46 -1.721943 2 C pz 130 1.509646 6 H s
140 -1.496225 7 H s 129 1.425371 6 H s
139 -1.414590 7 H s 119 -1.101343 5 H s
Vector 29 Occ=0.000000D+00 E= 1.355484D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.919290 2 C s 39 2.520443 2 C s
15 -1.987193 1 N px 104 -1.919023 4 N pz
14 1.905110 1 N s 101 1.895064 4 N s
150 -1.725388 8 H s 120 -1.705209 5 H s
46 1.179603 2 C pz 97 -1.127816 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473065D-01
MO Center= -5.5D-01, 1.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.906873 4 N px 15 2.151071 1 N px
17 -2.148793 1 N pz 130 2.032521 6 H s
140 -2.033965 7 H s 44 -1.747785 2 C px
101 1.732493 4 N s 14 -1.689707 1 N s
119 1.135449 5 H s 149 -1.138218 8 H s
Vector 31 Occ=0.000000D+00 E= 1.569882D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.234536 5 H s 150 2.217458 8 H s
130 -2.010174 6 H s 140 -1.971362 7 H s
72 1.292215 3 O s 17 -1.099481 1 N pz
104 -1.062212 4 N pz 119 -0.934929 5 H s
149 -0.934760 8 H s 97 0.888317 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727894D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.981513 6 H s 140 2.986971 7 H s
150 -2.789865 8 H s 120 2.767010 5 H s
102 1.580954 4 N px 17 -1.448053 1 N pz
101 -1.132315 4 N s 14 1.126669 1 N s
139 -0.952563 7 H s 129 0.926059 6 H s
Vector 33 Occ=0.000000D+00 E= 1.924020D-01
MO Center= -9.0D-02, 5.3D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.615312 1 N s 101 -5.631486 4 N s
139 3.642807 7 H s 129 -3.589204 6 H s
16 2.727643 1 N py 102 2.664675 4 N px
17 -2.560456 1 N pz 45 -2.377475 2 C py
103 2.352263 4 N py 140 1.394230 7 H s
Vector 34 Occ=0.000000D+00 E= 2.028935D-01
MO Center= -2.1D-01, 8.0D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.262065 2 C s 17 -3.491016 1 N pz
129 -3.249722 6 H s 139 -3.180985 7 H s
104 -2.758116 4 N pz 102 -2.532449 4 N px
149 2.349375 8 H s 119 2.262607 5 H s
39 1.611484 2 C s 101 -1.513305 4 N s
Vector 35 Occ=0.000000D+00 E= 2.145722D-01
MO Center= -1.7D-01, 4.1D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282502 5 H s 149 -4.190181 8 H s
102 3.315101 4 N px 17 -3.215115 1 N pz
14 -2.793874 1 N s 101 2.587897 4 N s
120 1.360939 5 H s 150 -1.353975 8 H s
15 1.110653 1 N px 97 1.060998 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413693D-01
MO Center= -1.5D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.846611 2 C s 14 -13.228191 1 N s
101 -13.226233 4 N s 39 5.836843 2 C s
46 -3.288178 2 C pz 129 2.757704 6 H s
139 2.752647 7 H s 15 -2.170230 1 N px
44 -1.922889 2 C px 149 1.931730 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489413D-01
MO Center= 1.0D-01, 1.6D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.095358 1 N s 101 -10.111040 4 N s
44 5.135060 2 C px 15 4.463276 1 N px
104 -3.836202 4 N pz 46 -2.883030 2 C pz
102 2.315631 4 N px 120 2.292840 5 H s
150 -2.288438 8 H s 10 -2.180507 1 N s
Vector 38 Occ=0.000000D+00 E= 2.605991D-01
MO Center= 7.4D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.449336 2 C s 72 -4.911908 3 O s
75 4.013585 3 O pz 43 3.672619 2 C s
46 -3.407672 2 C pz 17 2.528755 1 N pz
73 2.337124 3 O px 44 -1.894409 2 C px
102 1.881792 4 N px 104 1.786018 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836991D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626272 2 C py 74 -2.407581 3 O py
17 -1.609899 1 N pz 102 1.495114 4 N px
119 1.068682 5 H s 149 -1.043453 8 H s
101 -0.862786 4 N s 103 -0.855313 4 N py
14 0.812877 1 N s 140 0.803394 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899979D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.909893 1 N s 101 4.923661 4 N s
39 -4.773713 2 C s 46 1.800983 2 C pz
97 1.618431 4 N s 10 1.607646 1 N s
149 -1.417891 8 H s 119 -1.367307 5 H s
129 -1.342093 6 H s 139 -1.318271 7 H s
Vector 41 Occ=0.000000D+00 E= 3.225542D-01
MO Center= 5.2D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.121243 1 N s 101 -10.595220 4 N s
44 8.259819 2 C px 46 -4.482078 2 C pz
73 -2.706906 3 O px 150 -2.539365 8 H s
120 2.469820 5 H s 40 2.312199 2 C px
119 -2.316919 5 H s 149 2.173157 8 H s
Vector 42 Occ=0.000000D+00 E= 3.236276D-01
MO Center= 3.6D-01, -5.0D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.278570 3 O s 101 -6.933259 4 N s
43 6.189072 2 C s 14 -6.061180 1 N s
46 -4.586229 2 C pz 44 -2.225937 2 C px
104 -1.917362 4 N pz 68 -1.900912 3 O s
149 1.896002 8 H s 130 -1.753052 6 H s
Vector 43 Occ=0.000000D+00 E= 3.886736D-01
MO Center= -4.9D-02, 4.0D-02, -8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.149320 4 N s 14 2.126478 1 N s
44 2.016392 2 C px 129 -1.310602 6 H s
139 1.303188 7 H s 46 -1.183899 2 C pz
40 -1.085385 2 C px 100 0.953180 4 N pz
130 0.896605 6 H s 140 -0.898787 7 H s
Vector 44 Occ=0.000000D+00 E= 4.209387D-01
MO Center= 6.4D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.199076 3 O s 42 -3.145245 2 C pz
119 -2.568635 5 H s 149 -2.558202 8 H s
46 -2.232526 2 C pz 14 -2.011957 1 N s
101 -1.996760 4 N s 129 1.984770 6 H s
139 1.969960 7 H s 40 -1.820645 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924571D-01
MO Center= -6.6D-01, 1.3D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.147322 6 H s 139 -2.715616 7 H s
44 2.398219 2 C px 15 2.220584 1 N px
39 -2.043082 2 C s 40 1.951505 2 C px
104 -1.784044 4 N pz 119 1.594745 5 H s
149 -1.376574 8 H s 46 -1.194236 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938125D-01
MO Center= 1.2D-02, 4.1D-02, -6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.929302 2 C s 43 5.987042 2 C s
35 -3.794940 2 C s 101 -3.305830 4 N s
14 -3.139417 1 N s 72 -2.550311 3 O s
56 -2.096754 2 C dyy 58 -2.057069 2 C dzz
104 -2.026295 4 N pz 53 -1.980414 2 C dxx
Vector 47 Occ=0.000000D+00 E= 5.400652D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.695375 2 C s 14 -9.354053 1 N s
101 -9.343880 4 N s 43 7.859954 2 C s
10 -4.636262 1 N s 97 -4.595383 4 N s
35 -4.493697 2 C s 149 3.273495 8 H s
119 3.236143 5 H s 42 -2.923036 2 C pz
center of mass
--------------
x = 0.03384541 y = 0.05519795 z = 0.06385697
moments of inertia (a.u.)
------------------
164.405754541667 -5.311350276927 5.393328075853
-5.311350276927 330.441476798507 19.327242263206
5.393328075853 19.327242263206 173.508729351496
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.761310 -0.124117 -0.124117 -0.513076
1 0 1 0 0.132554 -0.957943 -0.957943 2.048439
1 0 0 1 -1.311741 -0.297042 -0.297042 -0.717656
2 2 0 0 -14.644803 -57.940116 -57.940116 101.235429
2 1 1 0 -1.512133 -1.456905 -1.456905 1.401677
2 1 0 1 -2.615870 2.318191 2.318191 -7.252252
2 0 2 0 -19.498498 -10.896019 -10.896019 2.293539
2 0 1 1 0.725687 5.289819 5.289819 -9.853951
2 0 0 2 -17.327101 -54.485932 -54.485932 91.644762
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490058 -0.098045 0.060999 0.000176 0.000084 0.000511
2 C 0.117968 0.039667 0.209894 0.000064 -0.000063 0.000316
3 O 1.264476 -0.166875 2.190136 0.000032 -0.000053 0.000052
4 N 1.312276 0.434351 -2.085323 0.000410 0.000034 0.000472
5 H -3.355383 0.058538 1.747569 -0.000090 0.000084 0.000095
6 H -3.363738 0.796552 -1.373588 -0.000225 -0.000195 -0.000678
7 H 0.443599 -0.161219 -3.670863 -0.000301 0.000174 -0.000605
8 H 3.183302 0.097419 -2.030968 -0.000066 -0.000066 -0.000162
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.03 |
----------------------------------------
| WALL | 0.04 | 33.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 40 -225.35933769 -4.2D-06 0.00068 0.00028 0.00129 0.00384 4698.4
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4694.5
Time prior to 1st pass: 4694.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593401687 -3.49D+02 2.04D-05 1.07D-05 4705.6
d= 0,ls=0.0,diis 2 -225.3593417907 -1.62D-06 3.63D-06 1.61D-07 4716.6
d= 0,ls=0.0,diis 3 -225.3593417924 -1.73D-09 1.91D-06 2.68D-07 4727.8
Total DFT energy = -225.359341792404
One electron energy = -551.318836580547
Coulomb energy = 231.624002504855
Exchange-Corr. energy = -29.384119994038
Nuclear repulsion energy = 123.719612277325
Numeric. integr. density = 31.999997998380
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030691D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055467D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405972 3 O s 35 0.272480 2 C s
68 0.253716 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306731D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298466 1 N s 93 0.297164 4 N s
64 -0.278993 3 O s 68 -0.196152 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910883D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357551 1 N s 93 -0.358642 4 N s
10 0.181500 1 N s 97 -0.181800 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219727D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319891 2 C s 7 0.193176 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591753D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209471 4 N pz 36 0.173202 2 C px
7 -0.158567 1 N px 128 0.155334 6 H s
138 -0.151556 7 H s
Vector 10 Occ=2.000000D+00 E=-5.463653D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205436 1 N pz 94 0.169029 4 N px
Vector 11 Occ=2.000000D+00 E=-4.782862D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237077 4 N px 9 -0.182506 1 N pz
118 -0.174104 5 H s 148 0.174671 8 H s
90 0.164740 4 N px 7 0.155013 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353088D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247125 2 C py 66 0.194269 3 O py
33 0.166374 2 C py 70 0.160142 3 O py
95 0.159098 4 N py 8 0.152258 1 N py
Vector 13 Occ=2.000000D+00 E=-4.259372D-01
MO Center= 5.6D-01, -7.0D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310253 3 O s 67 0.284643 3 O pz
64 0.227625 3 O s 63 0.203811 3 O pz
38 -0.189629 2 C pz 71 0.183783 3 O pz
65 0.165696 3 O px
Vector 14 Occ=2.000000D+00 E=-2.917228D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.301302 4 N py 99 0.275058 4 N py
8 -0.271353 1 N py 12 -0.246240 1 N py
91 0.204341 4 N py 4 -0.183911 1 N py
Vector 15 Occ=2.000000D+00 E=-2.900466D-01
MO Center= 2.1D-01, -4.0D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298755 3 O py 70 0.260560 3 O py
62 0.204278 3 O py 8 -0.176181 1 N py
65 0.168498 3 O px 12 -0.157765 1 N py
69 0.152269 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708302D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309114 3 O px 69 0.276553 3 O px
61 0.213683 3 O px 67 -0.191972 3 O pz
71 -0.171734 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.486663D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838295 6 H s 140 -0.839883 7 H s
43 0.831815 2 C s 14 0.399756 1 N s
101 0.401718 4 N s 120 -0.335102 5 H s
150 -0.333067 8 H s 10 0.290794 1 N s
97 0.290028 4 N s 139 -0.259082 7 H s
Vector 18 Occ=0.000000D+00 E= 2.095267D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.117942 7 H s 120 1.112206 5 H s
130 1.113363 6 H s 150 -1.106153 8 H s
44 1.026422 2 C px 46 -0.589837 2 C pz
15 0.466021 1 N px 104 -0.404477 4 N pz
139 -0.264806 7 H s 129 0.263302 6 H s
Vector 19 Occ=0.000000D+00 E= 2.194644D-02
MO Center= -2.8D-01, 8.5D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.634938 5 H s 150 1.642662 8 H s
130 -1.479625 6 H s 140 -1.468108 7 H s
43 1.163444 2 C s 14 -0.743771 1 N s
101 -0.741955 4 N s 17 -0.517066 1 N pz
39 0.483906 2 C s 104 -0.453697 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.976740D-02
MO Center= -2.1D-02, 3.5D-02, -1.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.352918 5 H s 150 -1.339461 8 H s
130 -0.917426 6 H s 140 0.905168 7 H s
41 0.539310 2 C py 17 -0.506670 1 N pz
14 0.441518 1 N s 101 -0.439488 4 N s
129 -0.421151 6 H s 139 0.419612 7 H s
Vector 21 Occ=0.000000D+00 E= 4.552060D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.516980 6 H s 140 -2.525996 7 H s
150 1.810067 8 H s 120 -1.797421 5 H s
102 -0.718864 4 N px 17 0.662590 1 N pz
14 -0.590704 1 N s 101 0.588503 4 N s
119 -0.369977 5 H s 149 0.367704 8 H s
Vector 22 Occ=0.000000D+00 E= 6.533966D-02
MO Center= 7.3D-02, 6.2D-05, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.956486 2 C s 14 -2.375246 1 N s
72 -2.368359 3 O s 101 -2.370628 4 N s
120 -1.158683 5 H s 150 -1.149751 8 H s
39 0.902945 2 C s 140 -0.532238 7 H s
10 0.529256 1 N s 97 0.530001 4 N s
Vector 23 Occ=0.000000D+00 E= 6.918146D-02
MO Center= 2.4D-02, 4.9D-02, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.985442 2 C py 104 -0.629036 4 N pz
15 0.592743 1 N px 150 -0.595650 8 H s
120 0.576917 5 H s 74 -0.512989 3 O py
101 -0.492834 4 N s 16 -0.474053 1 N py
14 0.441303 1 N s 44 0.434972 2 C px
Vector 24 Occ=0.000000D+00 E= 8.855879D-02
MO Center= 3.5D-01, -3.1D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.209786 2 C s 46 -4.711554 2 C pz
14 -3.764737 1 N s 101 -3.775535 4 N s
44 -2.713806 2 C px 72 1.973805 3 O s
130 -1.897424 6 H s 140 -1.902366 7 H s
102 1.259242 4 N px 15 -1.095962 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134791D-01
MO Center= 1.3D-01, 3.2D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.980478 2 C px 14 5.820525 1 N s
101 -5.728259 4 N s 46 -3.946600 2 C pz
150 -3.619637 8 H s 120 3.581648 5 H s
15 0.924363 1 N px 104 -0.899963 4 N pz
73 -0.766596 3 O px 129 -0.718822 6 H s
Vector 26 Occ=0.000000D+00 E= 1.153122D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.328513 2 C s 149 -1.817815 8 H s
119 -1.800610 5 H s 43 1.539972 2 C s
72 -1.356094 3 O s 10 1.204231 1 N s
97 1.199988 4 N s 102 1.156923 4 N px
130 1.024048 6 H s 140 1.011124 7 H s
Vector 27 Occ=0.000000D+00 E= 1.235076D-01
MO Center= -2.7D-01, 9.1D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.072953 4 N s 14 2.956652 1 N s
43 -1.982571 2 C s 39 -1.545609 2 C s
103 -1.458500 4 N py 16 1.435189 1 N py
46 1.125784 2 C pz 139 -0.781499 7 H s
129 -0.763589 6 H s 120 -0.715145 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335989D-01
MO Center= -4.6D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.753356 2 C px 17 2.666667 1 N pz
104 -2.055338 4 N pz 102 -1.788354 4 N px
46 -1.730147 2 C pz 130 1.515638 6 H s
140 -1.498963 7 H s 129 1.422710 6 H s
139 -1.411920 7 H s 149 1.098186 8 H s
Vector 29 Occ=0.000000D+00 E= 1.355834D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.925584 2 C s 39 2.527562 2 C s
15 -1.986555 1 N px 104 -1.920395 4 N pz
14 1.898135 1 N s 101 1.886011 4 N s
150 -1.724568 8 H s 120 -1.703294 5 H s
46 1.173889 2 C pz 97 -1.128200 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473203D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.916449 4 N px 17 -2.161152 1 N pz
15 2.146320 1 N px 130 2.022590 6 H s
140 -2.026326 7 H s 44 -1.756758 2 C px
101 1.728559 4 N s 14 -1.689107 1 N s
119 1.138164 5 H s 149 -1.141998 8 H s
Vector 31 Occ=0.000000D+00 E= 1.570145D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.235186 5 H s 150 2.218753 8 H s
130 -2.010554 6 H s 140 -1.972684 7 H s
72 1.290492 3 O s 17 -1.094927 1 N pz
104 -1.060334 4 N pz 119 -0.935942 5 H s
149 -0.933840 8 H s 97 0.886167 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727878D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.978284 6 H s 140 2.983740 7 H s
150 -2.788062 8 H s 120 2.766455 5 H s
102 1.576709 4 N px 17 -1.442156 1 N pz
101 -1.131011 4 N s 14 1.124116 1 N s
139 -0.955264 7 H s 129 0.930189 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923720D-01
MO Center= -8.8D-02, 5.3D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.617632 1 N s 101 -5.628814 4 N s
139 3.638135 7 H s 129 -3.586574 6 H s
16 2.735197 1 N py 102 2.662430 4 N px
17 -2.551435 1 N pz 45 -2.382748 2 C py
103 2.359155 4 N py 140 1.390049 7 H s
Vector 34 Occ=0.000000D+00 E= 2.028090D-01
MO Center= -2.1D-01, 8.0D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.285617 2 C s 17 -3.488752 1 N pz
129 -3.252921 6 H s 139 -3.183377 7 H s
104 -2.758810 4 N pz 102 -2.525980 4 N px
149 2.341744 8 H s 119 2.258581 5 H s
39 1.606999 2 C s 101 -1.515675 4 N s
Vector 35 Occ=0.000000D+00 E= 2.146658D-01
MO Center= -1.7D-01, 4.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282734 5 H s 149 -4.195643 8 H s
102 3.312025 4 N px 17 -3.216468 1 N pz
14 -2.825415 1 N s 101 2.631755 4 N s
120 1.356289 5 H s 150 -1.349384 8 H s
15 1.098523 1 N px 97 1.055762 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413909D-01
MO Center= -1.5D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.845364 2 C s 14 -13.227978 1 N s
101 -13.221490 4 N s 39 5.844165 2 C s
46 -3.287410 2 C pz 129 2.760052 6 H s
139 2.757099 7 H s 15 -2.168632 1 N px
44 -1.923458 2 C px 149 1.929974 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489561D-01
MO Center= 1.0D-01, 1.6D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.086752 1 N s 101 -10.110689 4 N s
44 5.134686 2 C px 15 4.468938 1 N px
104 -3.830616 4 N pz 46 -2.887237 2 C pz
102 2.335072 4 N px 120 2.299079 5 H s
150 -2.295540 8 H s 10 -2.183372 1 N s
Vector 38 Occ=0.000000D+00 E= 2.605010D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.447622 2 C s 72 -4.913777 3 O s
75 4.013484 3 O pz 43 3.629999 2 C s
46 -3.388135 2 C pz 17 2.516830 1 N pz
73 2.335642 3 O px 44 -1.892325 2 C px
102 1.868388 4 N px 104 1.790148 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836944D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626285 2 C py 74 -2.407526 3 O py
17 -1.610291 1 N pz 102 1.499066 4 N px
119 1.066882 5 H s 149 -1.044813 8 H s
101 -0.869294 4 N s 103 -0.853253 4 N py
14 0.828535 1 N s 140 0.804619 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899839D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.905999 1 N s 101 4.921476 4 N s
39 -4.766531 2 C s 46 1.789617 2 C pz
97 1.619607 4 N s 10 1.609697 1 N s
149 -1.418442 8 H s 119 -1.372592 5 H s
129 -1.336247 6 H s 139 -1.316750 7 H s
Vector 41 Occ=0.000000D+00 E= 3.225272D-01
MO Center= 5.1D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.096828 1 N s 101 -10.618800 4 N s
44 8.252140 2 C px 46 -4.498876 2 C pz
73 -2.708690 3 O px 150 -2.534433 8 H s
120 2.471017 5 H s 40 2.310649 2 C px
119 -2.314888 5 H s 149 2.184330 8 H s
Vector 42 Occ=0.000000D+00 E= 3.235824D-01
MO Center= 3.6D-01, -4.9D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.270659 3 O s 101 -6.916214 4 N s
43 6.218540 2 C s 14 -6.120457 1 N s
46 -4.586310 2 C pz 44 -2.263921 2 C px
68 -1.900635 3 O s 104 -1.909539 4 N pz
149 1.885263 8 H s 130 -1.751314 6 H s
Vector 43 Occ=0.000000D+00 E= 3.885635D-01
MO Center= -4.9D-02, 4.1D-02, -8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.147284 4 N s 14 2.127034 1 N s
44 2.020740 2 C px 129 -1.303892 6 H s
139 1.295870 7 H s 46 -1.186004 2 C pz
40 -1.082150 2 C px 100 0.952132 4 N pz
130 0.896856 6 H s 140 -0.898456 7 H s
Vector 44 Occ=0.000000D+00 E= 4.209926D-01
MO Center= 6.4D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.197565 3 O s 42 -3.142358 2 C pz
119 -2.567331 5 H s 149 -2.556858 8 H s
46 -2.228319 2 C pz 14 -2.009295 1 N s
101 -1.994491 4 N s 129 1.983537 6 H s
139 1.969243 7 H s 40 -1.819086 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924541D-01
MO Center= -6.2D-01, 1.3D-01, -4.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.124252 6 H s 139 -2.749979 7 H s
44 2.397086 2 C px 15 2.183173 1 N px
40 1.958873 2 C px 104 -1.821566 4 N pz
39 -1.757137 2 C s 119 1.581560 5 H s
149 -1.393060 8 H s 46 -1.211147 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938186D-01
MO Center= -2.6D-02, 4.6D-02, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.991284 2 C s 43 6.023850 2 C s
35 -3.813150 2 C s 101 -3.324249 4 N s
14 -3.178132 1 N s 72 -2.550796 3 O s
56 -2.105986 2 C dyy 58 -2.068645 2 C dzz
53 -1.988941 2 C dxx 104 -1.995448 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.399985D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.648282 2 C s 14 -9.339088 1 N s
101 -9.335693 4 N s 43 7.837077 2 C s
10 -4.638332 1 N s 97 -4.600696 4 N s
35 -4.482075 2 C s 149 3.278637 8 H s
119 3.245110 5 H s 42 -2.931498 2 C pz
center of mass
--------------
x = 0.03369931 y = 0.05533336 z = 0.06349226
moments of inertia (a.u.)
------------------
164.415067789266 -5.324599359137 5.379730407398
-5.324599359137 330.438527858322 19.307100645087
5.379730407398 19.307100645087 173.504751298147
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.760462 -0.121664 -0.121664 -0.517135
1 0 1 0 0.132298 -0.959960 -0.959960 2.052219
1 0 0 1 -1.310249 -0.291244 -0.291244 -0.727761
2 2 0 0 -14.645996 -57.938323 -57.938323 101.230651
2 1 1 0 -1.512178 -1.459987 -1.459987 1.407795
2 1 0 1 -2.618537 2.315016 2.315016 -7.248568
2 0 2 0 -19.494487 -10.897166 -10.897166 2.299846
2 0 1 1 0.724854 5.284301 5.284301 -9.843749
2 0 0 2 -17.332504 -54.486749 -54.486749 91.640993
Line search:
step= 1.00 grad=-4.3D-06 hess= 1.5D-07 energy= -225.359342 mode=accept
new step= 1.00 predicted energy= -225.359342
--------
Step 41
--------
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 -1.31775470 -0.05195111 0.03184754
2 C 6.0000 0.06238867 0.02110242 0.11094060
3 O 8.0000 0.66903567 -0.08802721 1.15888005
4 N 7.0000 0.69428484 0.22983165 -1.10375027
5 H 1.0000 -1.77560407 0.02957917 0.92452070
6 H 1.0000 -1.77989159 0.42364442 -0.72604401
7 H 1.0000 0.23496562 -0.08723674 -1.94228813
8 H 1.0000 1.68454581 0.05244014 -1.07466773
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7196122773
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5171347012 2.0522190368 -0.7277605095
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4728.4
Time prior to 1st pass: 4728.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593418149 -3.49D+02 1.08D-06 1.64D-08 4739.5
d= 0,ls=0.0,diis 2 -225.3593418098 5.06D-09 7.58D-07 7.40D-08 4750.5
Total DFT energy = -225.359341809813
One electron energy = -551.320416411423
Coulomb energy = 231.625761150704
Exchange-Corr. energy = -29.384298826419
Nuclear repulsion energy = 123.719612277325
Numeric. integr. density = 31.999997998835
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030692D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453179 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055467D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.405960 3 O s 35 0.272487 2 C s
68 0.253708 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306748D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298456 1 N s 93 0.297168 4 N s
64 -0.279001 3 O s 68 -0.196157 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910923D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357558 1 N s 93 -0.358638 4 N s
10 0.181503 1 N s 97 -0.181797 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219764D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319887 2 C s 7 0.193175 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591779D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209477 4 N pz 36 0.173205 2 C px
7 -0.158571 1 N px 128 0.155328 6 H s
138 -0.151559 7 H s
Vector 10 Occ=2.000000D+00 E=-5.463670D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205440 1 N pz 94 0.169027 4 N px
Vector 11 Occ=2.000000D+00 E=-4.782906D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237077 4 N px 9 -0.182510 1 N pz
118 -0.174106 5 H s 148 0.174670 8 H s
90 0.164740 4 N px 7 0.155011 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353115D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247127 2 C py 66 0.194259 3 O py
33 0.166375 2 C py 70 0.160134 3 O py
95 0.159103 4 N py 8 0.152262 1 N py
Vector 13 Occ=2.000000D+00 E=-4.259327D-01
MO Center= 5.6D-01, -7.0D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310262 3 O s 67 0.284641 3 O pz
64 0.227631 3 O s 63 0.203810 3 O pz
38 -0.189630 2 C pz 71 0.183782 3 O pz
65 0.165695 3 O px
Vector 14 Occ=2.000000D+00 E=-2.917277D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.301280 4 N py 99 0.275035 4 N py
8 -0.271385 1 N py 12 -0.246267 1 N py
91 0.204326 4 N py 4 -0.183933 1 N py
Vector 15 Occ=2.000000D+00 E=-2.900447D-01
MO Center= 2.1D-01, -4.0D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298767 3 O py 70 0.260572 3 O py
62 0.204286 3 O py 8 -0.176137 1 N py
65 0.168476 3 O px 12 -0.157726 1 N py
69 0.152251 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708268D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309128 3 O px 69 0.276567 3 O px
61 0.213693 3 O px 67 -0.191977 3 O pz
71 -0.171739 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.486656D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838274 6 H s 140 -0.839875 7 H s
43 0.831801 2 C s 14 0.399761 1 N s
101 0.401725 4 N s 120 -0.335116 5 H s
150 -0.333080 8 H s 10 0.290794 1 N s
97 0.290027 4 N s 139 -0.259074 7 H s
Vector 18 Occ=0.000000D+00 E= 2.095166D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.117895 7 H s 120 1.112232 5 H s
130 1.113322 6 H s 150 -1.106173 8 H s
44 1.026425 2 C px 46 -0.589835 2 C pz
15 0.466016 1 N px 104 -0.404467 4 N pz
139 -0.264797 7 H s 129 0.263293 6 H s
Vector 19 Occ=0.000000D+00 E= 2.194599D-02
MO Center= -2.8D-01, 8.5D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.634921 5 H s 150 1.642660 8 H s
130 -1.479626 6 H s 140 -1.468121 7 H s
43 1.163450 2 C s 14 -0.743781 1 N s
101 -0.741954 4 N s 17 -0.517053 1 N pz
39 0.483910 2 C s 104 -0.453696 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.976580D-02
MO Center= -2.1D-02, 3.5D-02, -1.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.352814 5 H s 150 -1.339344 8 H s
130 -0.917278 6 H s 140 0.904999 7 H s
41 0.539328 2 C py 17 -0.506618 1 N pz
14 0.441478 1 N s 101 -0.439462 4 N s
129 -0.421121 6 H s 139 0.419579 7 H s
Vector 21 Occ=0.000000D+00 E= 4.551987D-02
MO Center= -3.9D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.517054 6 H s 140 -2.526053 7 H s
150 1.810104 8 H s 120 -1.797458 5 H s
102 -0.718886 4 N px 17 0.662626 1 N pz
14 -0.590696 1 N s 101 0.588520 4 N s
119 -0.369985 5 H s 149 0.367711 8 H s
Vector 22 Occ=0.000000D+00 E= 6.533927D-02
MO Center= 7.3D-02, -2.9D-05, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.956533 2 C s 14 -2.375294 1 N s
72 -2.368345 3 O s 101 -2.370632 4 N s
120 -1.158699 5 H s 150 -1.149710 8 H s
39 0.902950 2 C s 140 -0.532275 7 H s
10 0.529258 1 N s 97 0.530017 4 N s
Vector 23 Occ=0.000000D+00 E= 6.918083D-02
MO Center= 2.4D-02, 4.9D-02, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.985423 2 C py 104 -0.629052 4 N pz
150 -0.595710 8 H s 15 0.592745 1 N px
120 0.576902 5 H s 74 -0.512991 3 O py
101 -0.492877 4 N s 16 -0.474044 1 N py
14 0.441237 1 N s 44 0.435006 2 C px
Vector 24 Occ=0.000000D+00 E= 8.855895D-02
MO Center= 3.5D-01, -3.1D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.209735 2 C s 46 -4.711554 2 C pz
14 -3.764695 1 N s 101 -3.775519 4 N s
44 -2.713785 2 C px 72 1.973824 3 O s
130 -1.897405 6 H s 140 -1.902355 7 H s
102 1.259254 4 N px 15 -1.095962 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134790D-01
MO Center= 1.3D-01, 3.2D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.980481 2 C px 14 5.820542 1 N s
101 -5.728245 4 N s 46 -3.946572 2 C pz
150 -3.619635 8 H s 120 3.581707 5 H s
15 0.924387 1 N px 104 -0.899932 4 N pz
73 -0.766612 3 O px 129 -0.718783 6 H s
Vector 26 Occ=0.000000D+00 E= 1.153120D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.328575 2 C s 149 -1.817791 8 H s
119 -1.800642 5 H s 43 1.539968 2 C s
72 -1.356062 3 O s 10 1.204213 1 N s
97 1.199980 4 N s 102 1.156913 4 N px
130 1.023994 6 H s 140 1.011112 7 H s
Vector 27 Occ=0.000000D+00 E= 1.235069D-01
MO Center= -2.7D-01, 9.1D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.072937 4 N s 14 2.956412 1 N s
43 -1.982484 2 C s 39 -1.545591 2 C s
103 -1.458508 4 N py 16 1.435180 1 N py
46 1.125759 2 C pz 139 -0.781531 7 H s
129 -0.763578 6 H s 120 -0.715165 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335980D-01
MO Center= -4.7D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.753382 2 C px 17 2.666674 1 N pz
104 -2.055287 4 N pz 102 -1.788355 4 N px
46 -1.730225 2 C pz 130 1.515652 6 H s
140 -1.498952 7 H s 129 1.422735 6 H s
139 -1.411891 7 H s 149 1.098199 8 H s
Vector 29 Occ=0.000000D+00 E= 1.355828D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.925427 2 C s 39 2.527469 2 C s
15 -1.986499 1 N px 104 -1.920423 4 N pz
14 1.898265 1 N s 101 1.886140 4 N s
150 -1.724632 8 H s 120 -1.703340 5 H s
46 1.173949 2 C pz 97 -1.128260 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473200D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.916508 4 N px 17 -2.161200 1 N pz
15 2.146352 1 N px 130 2.022505 6 H s
140 -2.026226 7 H s 44 -1.756712 2 C px
101 1.728448 4 N s 14 -1.688997 1 N s
119 1.138145 5 H s 149 -1.141984 8 H s
Vector 31 Occ=0.000000D+00 E= 1.570131D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.235133 5 H s 150 2.218751 8 H s
130 -2.010564 6 H s 140 -1.972754 7 H s
72 1.290521 3 O s 17 -1.094932 1 N pz
104 -1.060382 4 N pz 119 -0.935923 5 H s
149 -0.933835 8 H s 97 0.886119 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727871D-01
MO Center= -3.6D-01, 9.7D-02, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.978378 6 H s 140 2.983783 7 H s
150 -2.787968 8 H s 120 2.766397 5 H s
102 1.576587 4 N px 17 -1.442111 1 N pz
101 -1.131024 4 N s 14 1.124089 1 N s
139 -0.955259 7 H s 129 0.930168 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923720D-01
MO Center= -8.8D-02, 5.3D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.617505 1 N s 101 -5.628750 4 N s
139 3.638119 7 H s 129 -3.586587 6 H s
16 2.735212 1 N py 102 2.662456 4 N px
17 -2.551491 1 N pz 45 -2.382774 2 C py
103 2.359156 4 N py 140 1.390024 7 H s
Vector 34 Occ=0.000000D+00 E= 2.028083D-01
MO Center= -2.1D-01, 8.0D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.285675 2 C s 17 -3.488754 1 N pz
129 -3.252887 6 H s 139 -3.183376 7 H s
104 -2.758816 4 N pz 102 -2.525977 4 N px
149 2.341727 8 H s 119 2.258622 5 H s
39 1.607015 2 C s 101 -1.515726 4 N s
Vector 35 Occ=0.000000D+00 E= 2.146648D-01
MO Center= -1.7D-01, 4.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282707 5 H s 149 -4.195649 8 H s
102 3.312001 4 N px 17 -3.216408 1 N pz
14 -2.825520 1 N s 101 2.631919 4 N s
120 1.356302 5 H s 150 -1.349410 8 H s
15 1.098524 1 N px 97 1.055770 4 N s
Vector 36 Occ=0.000000D+00 E= 2.413902D-01
MO Center= -1.5D-01, 6.4D-02, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.845446 2 C s 14 -13.228149 1 N s
101 -13.221362 4 N s 39 5.844261 2 C s
46 -3.287455 2 C pz 129 2.760097 6 H s
139 2.757140 7 H s 15 -2.168680 1 N px
44 -1.923574 2 C px 149 1.929940 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489555D-01
MO Center= 1.0D-01, 1.6D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.086710 1 N s 101 -10.110965 4 N s
44 5.134742 2 C px 15 4.468921 1 N px
104 -3.830634 4 N pz 46 -2.887326 2 C pz
102 2.335107 4 N px 120 2.299112 5 H s
150 -2.295597 8 H s 10 -2.183359 1 N s
Vector 38 Occ=0.000000D+00 E= 2.605014D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.447420 2 C s 72 -4.913811 3 O s
75 4.013488 3 O pz 43 3.629597 2 C s
46 -3.388006 2 C pz 17 2.516825 1 N pz
73 2.335643 3 O px 44 -1.892256 2 C px
102 1.868360 4 N px 104 1.790172 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836950D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626269 2 C py 74 -2.407531 3 O py
17 -1.610275 1 N pz 102 1.499056 4 N px
119 1.066868 5 H s 149 -1.044792 8 H s
101 -0.869298 4 N s 103 -0.853235 4 N py
14 0.828472 1 N s 140 0.804633 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899803D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.905819 1 N s 101 4.921379 4 N s
39 -4.766564 2 C s 46 1.789593 2 C pz
97 1.619605 4 N s 10 1.609689 1 N s
149 -1.418371 8 H s 119 -1.372490 5 H s
129 -1.336350 6 H s 139 -1.316839 7 H s
Vector 41 Occ=0.000000D+00 E= 3.225265D-01
MO Center= 5.1D-01, -4.5D-02, 7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.095753 1 N s 101 -10.619639 4 N s
44 8.251691 2 C px 46 -4.499495 2 C pz
73 -2.708775 3 O px 150 -2.534298 8 H s
120 2.471114 5 H s 40 2.310604 2 C px
119 -2.314634 5 H s 149 2.184602 8 H s
Vector 42 Occ=0.000000D+00 E= 3.235826D-01
MO Center= 3.6D-01, -4.9D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.270660 3 O s 101 -6.914725 4 N s
43 6.218601 2 C s 14 -6.122250 1 N s
46 -4.585664 2 C pz 44 -2.265186 2 C px
68 -1.900682 3 O s 104 -1.909372 4 N pz
149 1.884993 8 H s 130 -1.751194 6 H s
Vector 43 Occ=0.000000D+00 E= 3.885611D-01
MO Center= -4.9D-02, 4.1D-02, -8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.147612 4 N s 14 2.127318 1 N s
44 2.020977 2 C px 129 -1.303879 6 H s
139 1.295878 7 H s 46 -1.186152 2 C pz
40 -1.082059 2 C px 100 0.952089 4 N pz
130 0.896834 6 H s 140 -0.898438 7 H s
Vector 44 Occ=0.000000D+00 E= 4.209922D-01
MO Center= 6.4D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.197604 3 O s 42 -3.142337 2 C pz
119 -2.567348 5 H s 149 -2.556873 8 H s
46 -2.228342 2 C pz 14 -2.009279 1 N s
101 -1.994462 4 N s 129 1.983499 6 H s
139 1.969199 7 H s 40 -1.819069 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924537D-01
MO Center= -6.2D-01, 1.3D-01, -4.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.124067 6 H s 139 -2.750201 7 H s
44 2.397044 2 C px 15 2.182906 1 N px
40 1.958908 2 C px 104 -1.821839 4 N pz
39 -1.755080 2 C s 119 1.581491 5 H s
149 -1.393172 8 H s 46 -1.211266 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938179D-01
MO Center= -2.6D-02, 4.6D-02, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.991839 2 C s 43 6.024074 2 C s
35 -3.813291 2 C s 101 -3.324365 4 N s
14 -3.178401 1 N s 72 -2.550923 3 O s
56 -2.106057 2 C dyy 58 -2.068730 2 C dzz
53 -1.989008 2 C dxx 104 -1.995179 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.399969D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.648002 2 C s 14 -9.339027 1 N s
101 -9.335649 4 N s 43 7.836948 2 C s
10 -4.638366 1 N s 97 -4.600741 4 N s
35 -4.481989 2 C s 149 3.278656 8 H s
119 3.245108 5 H s 42 -2.931534 2 C pz
center of mass
--------------
x = 0.03369931 y = 0.05533336 z = 0.06349226
moments of inertia (a.u.)
------------------
164.415067789266 -5.324599359137 5.379730407398
-5.324599359137 330.438527858322 19.307100645087
5.379730407398 19.307100645087 173.504751298147
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.760432 -0.121648 -0.121648 -0.517135
1 0 1 0 0.132299 -0.959960 -0.959960 2.052219
1 0 0 1 -1.310195 -0.291217 -0.291217 -0.727761
2 2 0 0 -14.645898 -57.938275 -57.938275 101.230651
2 1 1 0 -1.512279 -1.460037 -1.460037 1.407795
2 1 0 1 -2.618397 2.315085 2.315085 -7.248568
2 0 2 0 -19.494476 -10.897161 -10.897161 2.299846
2 0 1 1 0.724866 5.284307 5.284307 -9.843749
2 0 0 2 -17.332225 -54.486609 -54.486609 91.640993
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490195 -0.098173 0.060183 0.000193 0.000083 0.000450
2 C 0.117897 0.039878 0.209647 0.000068 -0.000063 0.000336
3 O 1.264294 -0.166347 2.189966 0.000040 -0.000047 0.000060
4 N 1.312008 0.434319 -2.085786 0.000413 0.000036 0.000462
5 H -3.355405 0.055897 1.747091 -0.000101 0.000075 0.000092
6 H -3.363507 0.800572 -1.372024 -0.000231 -0.000179 -0.000640
7 H 0.444021 -0.164854 -3.670392 -0.000310 0.000155 -0.000605
8 H 3.183330 0.099098 -2.030828 -0.000072 -0.000061 -0.000156
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 32.93 |
----------------------------------------
| WALL | 0.04 | 32.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 41 -225.35934181 -4.1D-06 0.00064 0.00027 0.00135 0.00402 4794.0
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4790.1
Time prior to 1st pass: 4790.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593441003 -3.49D+02 2.07D-05 1.10D-05 4801.4
d= 0,ls=0.0,diis 2 -225.3593457699 -1.67D-06 3.65D-06 1.72D-07 4812.5
d= 0,ls=0.0,diis 3 -225.3593457708 -9.10D-10 1.92D-06 2.84D-07 4823.5
Total DFT energy = -225.359345770823
One electron energy = -551.317115648225
Coulomb energy = 231.622964976914
Exchange-Corr. energy = -29.384096325634
Nuclear repulsion energy = 123.718901226123
Numeric. integr. density = 31.999997841924
Total iterative time = 33.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030692D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055498D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406027 3 O s 35 0.272479 2 C s
68 0.253757 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306953D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298471 1 N s 93 0.297195 4 N s
64 -0.278933 3 O s 68 -0.196110 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910857D-01
MO Center= -2.7D-01, 8.1D-02, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357547 1 N s 93 -0.358615 4 N s
10 0.181484 1 N s 97 -0.181778 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219528D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319883 2 C s 7 0.193179 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591490D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209469 4 N pz 36 0.173116 2 C px
7 -0.158426 1 N px 128 0.155285 6 H s
138 -0.151616 7 H s
Vector 10 Occ=2.000000D+00 E=-5.463166D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205342 1 N pz 94 0.169049 4 N px
Vector 11 Occ=2.000000D+00 E=-4.782119D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237032 4 N px 9 -0.182394 1 N pz
118 -0.174061 5 H s 148 0.174567 8 H s
90 0.164702 4 N px 7 0.155208 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353226D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247137 2 C py 66 0.194377 3 O py
33 0.166382 2 C py 70 0.160226 3 O py
95 0.159000 4 N py 8 0.152096 1 N py
Vector 13 Occ=2.000000D+00 E=-4.259908D-01
MO Center= 5.6D-01, -6.9D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310252 3 O s 67 0.284701 3 O pz
64 0.227606 3 O s 63 0.203851 3 O pz
38 -0.189534 2 C pz 71 0.183821 3 O pz
65 0.165613 3 O px
Vector 14 Occ=2.000000D+00 E=-2.917474D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300811 4 N py 99 0.274570 4 N py
8 -0.271744 1 N py 12 -0.246552 1 N py
91 0.204012 4 N py 4 -0.184192 1 N py
Vector 15 Occ=2.000000D+00 E=-2.901522D-01
MO Center= 2.1D-01, -3.9D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298706 3 O py 70 0.260498 3 O py
62 0.204245 3 O py 8 -0.175030 1 N py
65 0.168744 3 O px 12 -0.156651 1 N py
69 0.152488 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708242D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309032 3 O px 69 0.276486 3 O px
61 0.213625 3 O px 67 -0.191867 3 O pz
71 -0.171644 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.483444D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838330 6 H s 140 -0.839736 7 H s
43 0.832320 2 C s 14 0.399565 1 N s
101 0.401317 4 N s 120 -0.335543 5 H s
150 -0.333633 8 H s 10 0.290613 1 N s
97 0.289914 4 N s 139 -0.258701 7 H s
Vector 18 Occ=0.000000D+00 E= 2.083005D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.117886 7 H s 120 1.110227 5 H s
130 1.113847 6 H s 150 -1.104887 8 H s
44 1.025421 2 C px 46 -0.589079 2 C pz
15 0.466018 1 N px 104 -0.404401 4 N pz
139 -0.265043 7 H s 129 0.263694 6 H s
Vector 19 Occ=0.000000D+00 E= 2.197311D-02
MO Center= -2.8D-01, 8.4D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.636241 5 H s 150 1.641705 8 H s
130 -1.480954 6 H s 140 -1.469830 7 H s
43 1.167175 2 C s 14 -0.744990 1 N s
101 -0.743666 4 N s 17 -0.516373 1 N pz
39 0.485034 2 C s 104 -0.453247 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.967113D-02
MO Center= -1.9D-02, 3.5D-02, -1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.357112 5 H s 150 -1.346964 8 H s
130 -0.917485 6 H s 140 0.907695 7 H s
41 0.538083 2 C py 17 -0.507666 1 N pz
14 0.446495 1 N s 101 -0.444242 4 N s
129 -0.421489 6 H s 139 0.420121 7 H s
Vector 21 Occ=0.000000D+00 E= 4.553586D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.512323 6 H s 140 -2.520469 7 H s
150 1.804600 8 H s 120 -1.793299 5 H s
102 -0.716476 4 N px 17 0.659852 1 N pz
14 -0.587187 1 N s 101 0.585139 4 N s
119 -0.368932 5 H s 149 0.366983 8 H s
Vector 22 Occ=0.000000D+00 E= 6.532145D-02
MO Center= 7.3D-02, 2.8D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.957590 2 C s 14 -2.374727 1 N s
72 -2.368859 3 O s 101 -2.371097 4 N s
120 -1.158301 5 H s 150 -1.150830 8 H s
39 0.904779 2 C s 140 -0.531807 7 H s
10 0.528910 1 N s 97 0.529509 4 N s
Vector 23 Occ=0.000000D+00 E= 6.918821D-02
MO Center= 2.4D-02, 4.6D-02, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.985926 2 C py 104 -0.627725 4 N pz
15 0.593647 1 N px 150 -0.596241 8 H s
120 0.580184 5 H s 74 -0.512381 3 O py
101 -0.482243 4 N s 16 -0.474157 1 N py
14 0.437786 1 N s 44 0.428852 2 C px
Vector 24 Occ=0.000000D+00 E= 8.856765D-02
MO Center= 3.5D-01, -3.1D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.212431 2 C s 46 -4.712738 2 C pz
14 -3.768054 1 N s 101 -3.776738 4 N s
44 -2.715706 2 C px 72 1.974736 3 O s
130 -1.900506 6 H s 140 -1.905107 7 H s
102 1.258530 4 N px 15 -1.095860 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134538D-01
MO Center= 1.3D-01, 4.2D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.973740 2 C px 14 5.814479 1 N s
101 -5.737016 4 N s 46 -3.945913 2 C pz
150 -3.615317 8 H s 120 3.583932 5 H s
15 0.924647 1 N px 104 -0.896383 4 N pz
73 -0.767496 3 O px 129 -0.717381 6 H s
Vector 26 Occ=0.000000D+00 E= 1.153807D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.327668 2 C s 149 -1.820986 8 H s
119 -1.807062 5 H s 43 1.538801 2 C s
72 -1.355956 3 O s 10 1.203654 1 N s
97 1.200035 4 N s 102 1.160898 4 N px
130 1.021959 6 H s 140 1.011365 7 H s
Vector 27 Occ=0.000000D+00 E= 1.234514D-01
MO Center= -2.7D-01, 8.9D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.069129 4 N s 14 2.969981 1 N s
43 -1.981074 2 C s 39 -1.549716 2 C s
103 -1.457882 4 N py 16 1.434875 1 N py
46 1.118603 2 C pz 139 -0.778349 7 H s
129 -0.764081 6 H s 120 -0.710603 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335771D-01
MO Center= -4.7D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.767706 2 C px 17 2.656676 1 N pz
104 -2.057366 4 N pz 102 -1.777309 4 N px
46 -1.738131 2 C pz 130 1.521537 6 H s
140 -1.501916 7 H s 129 1.420034 6 H s
139 -1.409177 7 H s 149 1.090057 8 H s
Vector 29 Occ=0.000000D+00 E= 1.356186D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.931651 2 C s 39 2.534467 2 C s
15 -1.985895 1 N px 104 -1.921499 4 N pz
14 1.891272 1 N s 101 1.877194 4 N s
150 -1.723731 8 H s 120 -1.701449 5 H s
46 1.168498 2 C pz 97 -1.128559 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473356D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.926217 4 N px 17 -2.173511 1 N pz
15 2.141584 1 N px 130 2.012403 6 H s
140 -2.018304 7 H s 44 -1.765535 2 C px
101 1.724305 4 N s 14 -1.688319 1 N s
119 1.140681 5 H s 149 -1.145768 8 H s
Vector 31 Occ=0.000000D+00 E= 1.570408D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.235718 5 H s 150 2.220295 8 H s
130 -2.011030 6 H s 140 -1.974358 7 H s
72 1.288847 3 O s 17 -1.090523 1 N pz
104 -1.058517 4 N pz 119 -0.936706 5 H s
149 -0.932736 8 H s 97 0.883793 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727877D-01
MO Center= -3.6D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.975623 6 H s 140 2.980726 7 H s
150 -2.785736 8 H s 120 2.765770 5 H s
102 1.572156 4 N px 17 -1.436417 1 N pz
101 -1.130270 4 N s 14 1.122012 1 N s
139 -0.957545 7 H s 129 0.933888 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923435D-01
MO Center= -8.6D-02, 5.4D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.620345 1 N s 101 -5.626280 4 N s
139 3.633968 7 H s 129 -3.584247 6 H s
16 2.742775 1 N py 102 2.660616 4 N px
17 -2.542195 1 N pz 45 -2.388053 2 C py
103 2.366045 4 N py 140 1.385474 7 H s
Vector 34 Occ=0.000000D+00 E= 2.027238D-01
MO Center= -2.2D-01, 7.9D-02, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.311046 2 C s 17 -3.486628 1 N pz
129 -3.256393 6 H s 139 -3.185588 7 H s
104 -2.759562 4 N pz 102 -2.518697 4 N px
149 2.333605 8 H s 119 2.254896 5 H s
39 1.603277 2 C s 101 -1.519214 4 N s
Vector 35 Occ=0.000000D+00 E= 2.147577D-01
MO Center= -1.7D-01, 4.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282606 5 H s 149 -4.201113 8 H s
102 3.308897 4 N px 17 -3.217265 1 N pz
14 -2.858099 1 N s 101 2.676321 4 N s
120 1.351551 5 H s 150 -1.344827 8 H s
15 1.086090 1 N px 97 1.050342 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414096D-01
MO Center= -1.5D-01, 6.4D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.844081 2 C s 14 -13.228080 1 N s
101 -13.216966 4 N s 39 5.851739 2 C s
46 -3.286825 2 C pz 129 2.762853 6 H s
139 2.761810 7 H s 15 -2.166989 1 N px
44 -1.924133 2 C px 149 1.928292 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489717D-01
MO Center= 1.0D-01, 1.7D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.077945 1 N s 101 -10.109840 4 N s
44 5.134434 2 C px 15 4.474682 1 N px
104 -3.824898 4 N pz 46 -2.891433 2 C pz
102 2.354733 4 N px 120 2.305516 5 H s
150 -2.302810 8 H s 10 -2.186414 1 N s
Vector 38 Occ=0.000000D+00 E= 2.604024D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.445422 2 C s 72 -4.915520 3 O s
75 4.013309 3 O pz 43 3.586472 2 C s
46 -3.368313 2 C pz 17 2.504709 1 N pz
73 2.334084 3 O px 44 -1.889970 2 C px
102 1.854839 4 N px 104 1.794225 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836900D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626267 2 C py 74 -2.407469 3 O py
17 -1.610687 1 N pz 102 1.503013 4 N px
119 1.064997 5 H s 149 -1.046158 8 H s
101 -0.875738 4 N s 103 -0.851140 4 N py
14 0.844582 1 N s 140 0.805911 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899643D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.902068 1 N s 101 4.919355 4 N s
39 -4.759134 2 C s 46 1.778309 2 C pz
97 1.620734 4 N s 10 1.611740 1 N s
149 -1.419101 8 H s 119 -1.378012 5 H s
129 -1.330350 6 H s 139 -1.315154 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224992D-01
MO Center= 5.1D-01, -4.5D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.075139 1 N s 101 -10.638696 4 N s
44 8.245356 2 C px 46 -4.513313 2 C pz
73 -2.710062 3 O px 150 -2.529827 8 H s
120 2.471723 5 H s 40 2.309207 2 C px
119 -2.313792 5 H s 149 2.194512 8 H s
Vector 42 Occ=0.000000D+00 E= 3.235356D-01
MO Center= 3.7D-01, -4.8D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.262217 3 O s 101 -6.904230 4 N s
43 6.247818 2 C s 14 -6.173802 1 N s
46 -4.588655 2 C pz 44 -2.297725 2 C px
68 -1.900279 3 O s 104 -1.902088 4 N pz
149 1.875554 8 H s 130 -1.750051 6 H s
Vector 43 Occ=0.000000D+00 E= 3.884453D-01
MO Center= -4.9D-02, 4.1D-02, -8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.145929 4 N s 14 2.128398 1 N s
44 2.025647 2 C px 129 -1.297165 6 H s
139 1.288518 7 H s 46 -1.188489 2 C pz
40 -1.078730 2 C px 100 0.951012 4 N pz
130 0.897000 6 H s 140 -0.898051 7 H s
Vector 44 Occ=0.000000D+00 E= 4.210474D-01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.196227 3 O s 42 -3.139405 2 C pz
119 -2.565873 5 H s 149 -2.555436 8 H s
46 -2.224115 2 C pz 14 -2.006957 1 N s
101 -1.992362 4 N s 129 1.982268 6 H s
139 1.968422 7 H s 40 -1.817418 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924545D-01
MO Center= -5.7D-01, 1.2D-01, -5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.096860 6 H s 139 -2.786629 7 H s
44 2.394225 2 C px 15 2.141000 1 N px
40 1.965669 2 C px 104 -1.862472 4 N pz
119 1.567237 5 H s 39 -1.441269 2 C s
149 -1.410182 8 H s 46 -1.229079 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938290D-01
MO Center= -6.8D-02, 5.2D-02, -5.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.052593 2 C s 43 6.060699 2 C s
35 -3.831186 2 C s 101 -3.341992 4 N s
14 -3.218620 1 N s 72 -2.551136 3 O s
56 -2.115049 2 C dyy 58 -2.080320 2 C dzz
53 -1.997237 2 C dxx 104 -1.960141 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.399324D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.598350 2 C s 14 -9.323868 1 N s
101 -9.326731 4 N s 43 7.813036 2 C s
10 -4.640571 1 N s 97 -4.606236 4 N s
35 -4.469741 2 C s 149 3.283902 8 H s
119 3.254541 5 H s 42 -2.940592 2 C pz
center of mass
--------------
x = 0.03354201 y = 0.05546501 z = 0.06310865
moments of inertia (a.u.)
------------------
164.425107902230 -5.337729200991 5.365818346185
-5.337729200991 330.435758507711 19.286947545728
5.365818346185 19.286947545728 173.500527947350
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.759536 -0.119015 -0.119015 -0.521505
1 0 1 0 0.132063 -0.961915 -0.961915 2.055894
1 0 0 1 -1.308664 -0.285138 -0.285138 -0.738388
2 2 0 0 -14.647128 -57.936371 -57.936371 101.225614
2 1 1 0 -1.512340 -1.463088 -1.463088 1.413836
2 1 0 1 -2.621107 2.311894 2.311894 -7.244895
2 0 2 0 -19.490346 -10.898315 -10.898315 2.306283
2 0 1 1 0.724082 5.278800 5.278800 -9.833519
2 0 0 2 -17.337739 -54.487476 -54.487476 91.637213
Line search:
step= 1.00 grad=-4.1D-06 hess= 1.7D-07 energy= -225.359346 mode=accept
new step= 1.00 predicted energy= -225.359346
--------
Step 42
--------
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 -1.31783411 -0.05202071 0.03139280
2 C 6.0000 0.06234918 0.02121508 0.11080154
3 O 8.0000 0.66892818 -0.08775270 1.15878685
4 N 7.0000 0.69413709 0.22981118 -1.10400819
5 H 1.0000 -1.77560838 0.02818216 0.92425787
6 H 1.0000 -1.77976717 0.42578340 -0.72517477
7 H 1.0000 0.23520281 -0.08918239 -1.94202572
8 H 1.0000 1.68456265 0.05334672 -1.07459164
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7189012261
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5215052822 2.0558935445 -0.7383876088
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4824.1
Time prior to 1st pass: 4824.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593457949 -3.49D+02 1.06D-06 1.55D-08 4835.1
d= 0,ls=0.0,diis 2 -225.3593457901 4.81D-09 7.39D-07 7.03D-08 4846.2
Total DFT energy = -225.359345790076
One electron energy = -551.318761114906
Coulomb energy = 231.624798990570
Exchange-Corr. energy = -29.384284891863
Nuclear repulsion energy = 123.718901226123
Numeric. integr. density = 31.999997842412
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030693D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055498D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406016 3 O s 35 0.272486 2 C s
68 0.253748 3 O s
Vector 6 Occ=2.000000D+00 E=-9.306971D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298461 1 N s 93 0.297200 4 N s
64 -0.278941 3 O s 68 -0.196114 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910896D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357554 1 N s 93 -0.358610 4 N s
10 0.181487 1 N s 97 -0.181775 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219565D-01
MO Center= -2.2D-01, 7.2D-02, -3.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319880 2 C s 7 0.193177 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591516D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209474 4 N pz 36 0.173119 2 C px
7 -0.158429 1 N px 128 0.155279 6 H s
138 -0.151620 7 H s
Vector 10 Occ=2.000000D+00 E=-5.463182D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205346 1 N pz 94 0.169047 4 N px
Vector 11 Occ=2.000000D+00 E=-4.782161D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.237032 4 N px 9 -0.182398 1 N pz
118 -0.174063 5 H s 148 0.174566 8 H s
90 0.164702 4 N px 7 0.155207 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353253D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247139 2 C py 66 0.194367 3 O py
33 0.166383 2 C py 70 0.160218 3 O py
95 0.159006 4 N py 8 0.152100 1 N py
Vector 13 Occ=2.000000D+00 E=-4.259865D-01
MO Center= 5.6D-01, -6.9D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310261 3 O s 67 0.284699 3 O pz
64 0.227613 3 O s 63 0.203850 3 O pz
38 -0.189535 2 C pz 71 0.183820 3 O pz
65 0.165612 3 O px
Vector 14 Occ=2.000000D+00 E=-2.917521D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300797 4 N py 99 0.274554 4 N py
8 -0.271765 1 N py 12 -0.246569 1 N py
91 0.204002 4 N py 4 -0.184206 1 N py
Vector 15 Occ=2.000000D+00 E=-2.901504D-01
MO Center= 2.1D-01, -3.9D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298717 3 O py 70 0.260508 3 O py
62 0.204252 3 O py 8 -0.175002 1 N py
65 0.168723 3 O px 12 -0.156625 1 N py
69 0.152470 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708210D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.309045 3 O px 69 0.276499 3 O px
61 0.213634 3 O px 67 -0.191871 3 O pz
71 -0.171648 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.483442D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838311 6 H s 140 -0.839729 7 H s
43 0.832306 2 C s 14 0.399571 1 N s
101 0.401323 4 N s 120 -0.335554 5 H s
150 -0.333646 8 H s 10 0.290614 1 N s
97 0.289914 4 N s 139 -0.258694 7 H s
Vector 18 Occ=0.000000D+00 E= 2.082901D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.117841 7 H s 120 1.110246 5 H s
130 1.113811 6 H s 150 -1.104905 8 H s
44 1.025422 2 C px 46 -0.589075 2 C pz
15 0.466012 1 N px 104 -0.404391 4 N pz
139 -0.265034 7 H s 129 0.263687 6 H s
Vector 19 Occ=0.000000D+00 E= 2.197269D-02
MO Center= -2.8D-01, 8.4D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.636222 5 H s 150 1.641705 8 H s
130 -1.480947 6 H s 140 -1.469846 7 H s
43 1.167179 2 C s 14 -0.744997 1 N s
101 -0.743662 4 N s 17 -0.516356 1 N pz
39 0.485039 2 C s 104 -0.453246 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.966949D-02
MO Center= -1.9D-02, 3.5D-02, -1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.357009 5 H s 150 -1.346845 8 H s
130 -0.917332 6 H s 140 0.907519 7 H s
41 0.538100 2 C py 17 -0.507615 1 N pz
14 0.446451 1 N s 101 -0.444217 4 N s
129 -0.421460 6 H s 139 0.420088 7 H s
Vector 21 Occ=0.000000D+00 E= 4.553512D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.512396 6 H s 140 -2.520527 7 H s
150 1.804642 8 H s 120 -1.793341 5 H s
102 -0.716499 4 N px 17 0.659888 1 N pz
14 -0.587189 1 N s 101 0.585156 4 N s
119 -0.368939 5 H s 149 0.366990 8 H s
Vector 22 Occ=0.000000D+00 E= 6.532108D-02
MO Center= 7.3D-02, 2.7D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.957632 2 C s 14 -2.374761 1 N s
72 -2.368850 3 O s 101 -2.371104 4 N s
120 -1.158311 5 H s 150 -1.150797 8 H s
39 0.904785 2 C s 140 -0.531843 7 H s
10 0.528918 1 N s 97 0.529522 4 N s
Vector 23 Occ=0.000000D+00 E= 6.918760D-02
MO Center= 2.4D-02, 4.6D-02, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.985908 2 C py 104 -0.627740 4 N pz
15 0.593648 1 N px 150 -0.596292 8 H s
120 0.580174 5 H s 74 -0.512382 3 O py
101 -0.482276 4 N s 16 -0.474148 1 N py
14 0.437725 1 N s 44 0.428879 2 C px
Vector 24 Occ=0.000000D+00 E= 8.856778D-02
MO Center= 3.5D-01, -3.1D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.212382 2 C s 46 -4.712743 2 C pz
14 -3.768010 1 N s 101 -3.776724 4 N s
44 -2.715682 2 C px 72 1.974744 3 O s
130 -1.900482 6 H s 140 -1.905097 7 H s
102 1.258547 4 N px 15 -1.095856 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134537D-01
MO Center= 1.3D-01, 4.2D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.973743 2 C px 14 5.814504 1 N s
101 -5.736992 4 N s 46 -3.945876 2 C pz
150 -3.615319 8 H s 120 3.583975 5 H s
15 0.924659 1 N px 104 -0.896352 4 N pz
73 -0.767510 3 O px 129 -0.717354 6 H s
Vector 26 Occ=0.000000D+00 E= 1.153804D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.327729 2 C s 149 -1.820963 8 H s
119 -1.807089 5 H s 43 1.538797 2 C s
72 -1.355929 3 O s 10 1.203635 1 N s
97 1.200024 4 N s 102 1.160887 4 N px
130 1.021914 6 H s 140 1.011354 7 H s
Vector 27 Occ=0.000000D+00 E= 1.234508D-01
MO Center= -2.7D-01, 8.9D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.069111 4 N s 14 2.969741 1 N s
43 -1.980991 2 C s 39 -1.549706 2 C s
103 -1.457890 4 N py 16 1.434865 1 N py
46 1.118578 2 C pz 139 -0.778378 7 H s
129 -0.764067 6 H s 120 -0.710621 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335762D-01
MO Center= -4.7D-01, 1.1D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.767735 2 C px 17 2.656686 1 N pz
104 -2.057314 4 N pz 102 -1.777318 4 N px
46 -1.738210 2 C pz 130 1.521548 6 H s
140 -1.501903 7 H s 129 1.420058 6 H s
139 -1.409148 7 H s 149 1.090073 8 H s
Vector 29 Occ=0.000000D+00 E= 1.356180D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.931501 2 C s 39 2.534371 2 C s
15 -1.985837 1 N px 104 -1.921532 4 N pz
14 1.891387 1 N s 101 1.877323 4 N s
150 -1.723789 8 H s 120 -1.701485 5 H s
46 1.168557 2 C pz 97 -1.128617 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473353D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.926272 4 N px 17 -2.173550 1 N pz
15 2.141619 1 N px 130 2.012336 6 H s
140 -2.018206 7 H s 44 -1.765482 2 C px
101 1.724181 4 N s 14 -1.688218 1 N s
119 1.140669 5 H s 149 -1.145747 8 H s
Vector 31 Occ=0.000000D+00 E= 1.570395D-01
MO Center= -3.3D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.235664 5 H s 150 2.220303 8 H s
130 -2.011018 6 H s 140 -1.974439 7 H s
72 1.288872 3 O s 17 -1.090525 1 N pz
104 -1.058559 4 N pz 119 -0.936686 5 H s
149 -0.932742 8 H s 97 0.883744 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727870D-01
MO Center= -3.6D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.975715 6 H s 140 2.980756 7 H s
150 -2.785641 8 H s 120 2.765727 5 H s
102 1.572040 4 N px 17 -1.436376 1 N pz
101 -1.130281 4 N s 14 1.121983 1 N s
139 -0.957541 7 H s 129 0.933871 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923434D-01
MO Center= -8.6D-02, 5.4D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.620220 1 N s 101 -5.626218 4 N s
139 3.633948 7 H s 129 -3.584260 6 H s
16 2.742791 1 N py 102 2.660637 4 N px
17 -2.542252 1 N pz 45 -2.388078 2 C py
103 2.366046 4 N py 140 1.385452 7 H s
Vector 34 Occ=0.000000D+00 E= 2.027231D-01
MO Center= -2.2D-01, 7.9D-02, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.311083 2 C s 17 -3.486617 1 N pz
129 -3.256359 6 H s 139 -3.185592 7 H s
104 -2.759569 4 N pz 102 -2.518708 4 N px
149 2.333596 8 H s 119 2.254919 5 H s
39 1.603285 2 C s 101 -1.519244 4 N s
Vector 35 Occ=0.000000D+00 E= 2.147568D-01
MO Center= -1.7D-01, 4.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.282579 5 H s 149 -4.201121 8 H s
102 3.308862 4 N px 17 -3.217218 1 N pz
14 -2.858141 1 N s 101 2.676522 4 N s
120 1.351569 5 H s 150 -1.344849 8 H s
15 1.086099 1 N px 97 1.050349 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414090D-01
MO Center= -1.5D-01, 6.4D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.844184 2 C s 14 -13.228276 1 N s
101 -13.216820 4 N s 39 5.851886 2 C s
46 -3.286886 2 C pz 129 2.762906 6 H s
139 2.761856 7 H s 15 -2.167035 1 N px
44 -1.924258 2 C px 149 1.928240 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489711D-01
MO Center= 1.0D-01, 1.7D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.077900 1 N s 101 -10.110124 4 N s
44 5.134493 2 C px 15 4.474661 1 N px
104 -3.824922 4 N pz 46 -2.891515 2 C pz
102 2.354764 4 N px 120 2.305547 5 H s
150 -2.302867 8 H s 10 -2.186400 1 N s
Vector 38 Occ=0.000000D+00 E= 2.604028D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.445210 2 C s 72 -4.915547 3 O s
75 4.013316 3 O pz 43 3.585998 2 C s
46 -3.368178 2 C pz 17 2.504703 1 N pz
73 2.334088 3 O px 44 -1.889889 2 C px
102 1.854811 4 N px 104 1.794251 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836905D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626251 2 C py 74 -2.407474 3 O py
17 -1.610670 1 N pz 102 1.503007 4 N px
119 1.064977 5 H s 149 -1.046144 8 H s
101 -0.875729 4 N s 103 -0.851125 4 N py
14 0.844544 1 N s 140 0.805925 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899607D-01
MO Center= -1.8D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.901885 1 N s 101 4.919284 4 N s
39 -4.759171 2 C s 46 1.778289 2 C pz
97 1.620729 4 N s 10 1.611730 1 N s
149 -1.419031 8 H s 119 -1.377921 5 H s
129 -1.330446 6 H s 139 -1.315243 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224985D-01
MO Center= 5.1D-01, -4.5D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.074479 1 N s 101 -10.639057 4 N s
44 8.245058 2 C px 46 -4.513617 2 C pz
73 -2.710099 3 O px 150 -2.529740 8 H s
120 2.471756 5 H s 40 2.309176 2 C px
119 -2.313658 5 H s 149 2.194656 8 H s
Vector 42 Occ=0.000000D+00 E= 3.235358D-01
MO Center= 3.7D-01, -4.8D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.262187 3 O s 101 -6.903466 4 N s
43 6.247859 2 C s 14 -6.174818 1 N s
46 -4.588317 2 C pz 44 -2.298419 2 C px
68 -1.900334 3 O s 104 -1.901987 4 N pz
149 1.875423 8 H s 130 -1.749983 6 H s
Vector 43 Occ=0.000000D+00 E= 3.884428D-01
MO Center= -4.9D-02, 4.1D-02, -8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.146258 4 N s 14 2.128691 1 N s
44 2.025887 2 C px 129 -1.297154 6 H s
139 1.288528 7 H s 46 -1.188635 2 C pz
40 -1.078642 2 C px 100 0.950969 4 N pz
130 0.896980 6 H s 140 -0.898033 7 H s
Vector 44 Occ=0.000000D+00 E= 4.210469D-01
MO Center= 6.4D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.196258 3 O s 42 -3.139382 2 C pz
119 -2.565887 5 H s 149 -2.555453 8 H s
46 -2.224138 2 C pz 14 -2.006942 1 N s
101 -1.992335 4 N s 129 1.982236 6 H s
139 1.968379 7 H s 40 -1.817398 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924541D-01
MO Center= -5.7D-01, 1.2D-01, -5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.096640 6 H s 139 -2.786889 7 H s
44 2.394174 2 C px 15 2.140671 1 N px
40 1.965690 2 C px 104 -1.862805 4 N pz
119 1.567157 5 H s 39 -1.438712 2 C s
149 -1.410298 8 H s 46 -1.229220 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938282D-01
MO Center= -6.9D-02, 5.2D-02, -5.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.053173 2 C s 43 6.060920 2 C s
35 -3.831332 2 C s 101 -3.342091 4 N s
14 -3.218903 1 N s 72 -2.551278 3 O s
56 -2.115123 2 C dyy 58 -2.080409 2 C dzz
53 -1.997304 2 C dxx 104 -1.959805 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.399309D-01
MO Center= -4.1D-01, 1.1D-01, -7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.598122 2 C s 14 -9.323811 1 N s
101 -9.326703 4 N s 43 7.812926 2 C s
10 -4.640592 1 N s 97 -4.606292 4 N s
35 -4.469664 2 C s 149 3.283922 8 H s
119 3.254531 5 H s 42 -2.940600 2 C pz
center of mass
--------------
x = 0.03354201 y = 0.05546501 z = 0.06310865
moments of inertia (a.u.)
------------------
164.425107902230 -5.337729200991 5.365818346185
-5.337729200991 330.435758507711 19.286947545728
5.365818346185 19.286947545728 173.500527947350
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.759506 -0.119000 -0.119000 -0.521505
1 0 1 0 0.132062 -0.961916 -0.961916 2.055894
1 0 0 1 -1.308609 -0.285111 -0.285111 -0.738388
2 2 0 0 -14.647032 -57.936323 -57.936323 101.225614
2 1 1 0 -1.512437 -1.463137 -1.463137 1.413836
2 1 0 1 -2.620976 2.311960 2.311960 -7.244895
2 0 2 0 -19.490336 -10.898310 -10.898310 2.306283
2 0 1 1 0.724094 5.278806 5.278806 -9.833519
2 0 0 2 -17.337465 -54.487339 -54.487339 91.637213
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490345 -0.098305 0.059324 0.000197 0.000097 0.000353
2 C 0.117823 0.040091 0.209385 0.000074 -0.000062 0.000357
3 O 1.264091 -0.165829 2.189790 0.000049 -0.000042 0.000073
4 N 1.311729 0.434280 -2.086273 0.000401 0.000033 0.000432
5 H -3.355413 0.053257 1.746594 -0.000115 0.000069 0.000095
6 H -3.363272 0.804614 -1.370382 -0.000222 -0.000179 -0.000572
7 H 0.444469 -0.168530 -3.669896 -0.000311 0.000142 -0.000588
8 H 3.183362 0.100811 -2.030684 -0.000073 -0.000056 -0.000150
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.03 |
----------------------------------------
| WALL | 0.04 | 33.04 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 42 -225.35934579 -4.0D-06 0.00059 0.00026 0.00137 0.00404 4889.8
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4885.8
Time prior to 1st pass: 4885.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593476895 -3.49D+02 2.15D-05 1.21D-05 4896.9
d= 0,ls=0.0,diis 2 -225.3593495282 -1.84D-06 3.84D-06 1.74D-07 4908.1
d= 0,ls=0.0,diis 3 -225.3593495312 -2.99D-09 2.02D-06 2.76D-07 4919.1
Total DFT energy = -225.359349531194
One electron energy = -551.314630447428
Coulomb energy = 231.621620438301
Exchange-Corr. energy = -29.384039421164
Nuclear repulsion energy = 123.717699899098
Numeric. integr. density = 31.999997675100
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030693D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055529D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406085 3 O s 35 0.272478 2 C s
68 0.253798 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307101D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298419 1 N s 93 0.297287 4 N s
64 -0.278875 3 O s 68 -0.196073 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910785D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357596 1 N s 93 -0.358535 4 N s
10 0.181490 1 N s 97 -0.181730 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219278D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319857 2 C s 7 0.193151 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591024D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209543 4 N pz 36 0.173049 2 C px
7 -0.158304 1 N px 128 0.155132 6 H s
138 -0.151773 7 H s
Vector 10 Occ=2.000000D+00 E=-5.462574D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205333 1 N pz 94 0.169008 4 N px
Vector 11 Occ=2.000000D+00 E=-4.781454D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236994 4 N px 9 -0.182278 1 N pz
118 -0.174007 5 H s 148 0.174462 8 H s
90 0.164668 4 N px 7 0.155391 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353358D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247149 2 C py 66 0.194488 3 O py
33 0.166389 2 C py 70 0.160312 3 O py
95 0.158897 4 N py 8 0.151920 1 N py
Vector 13 Occ=2.000000D+00 E=-4.260426D-01
MO Center= 5.6D-01, -6.9D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310236 3 O s 67 0.284763 3 O pz
64 0.227576 3 O s 63 0.203893 3 O pz
38 -0.189431 2 C pz 71 0.183864 3 O pz
65 0.165516 3 O px
Vector 14 Occ=2.000000D+00 E=-2.917741D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300441 4 N py 99 0.274194 4 N py
8 -0.271958 1 N py 12 -0.246709 1 N py
91 0.203766 4 N py 4 -0.184350 1 N py
Vector 15 Occ=2.000000D+00 E=-2.902606D-01
MO Center= 2.2D-01, -3.8D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298639 3 O py 70 0.260419 3 O py
62 0.204200 3 O py 8 -0.174119 1 N py
65 0.168966 3 O px 12 -0.155755 1 N py
69 0.152679 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708152D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308956 3 O px 69 0.276424 3 O px
61 0.213571 3 O px 67 -0.191753 3 O pz
71 -0.171547 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.480505D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838443 6 H s 140 -0.839514 7 H s
43 0.832854 2 C s 14 0.399363 1 N s
101 0.400804 4 N s 120 -0.335929 5 H s
150 -0.334154 8 H s 10 0.290474 1 N s
97 0.289781 4 N s 129 -0.257072 6 H s
Vector 18 Occ=0.000000D+00 E= 2.066996D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.114468 6 H s 140 -1.117893 7 H s
120 1.107785 5 H s 150 -1.103498 8 H s
44 1.024261 2 C px 46 -0.588199 2 C pz
15 0.465968 1 N px 104 -0.404296 4 N pz
129 0.264181 6 H s 139 -0.265329 7 H s
Vector 19 Occ=0.000000D+00 E= 2.199987D-02
MO Center= -2.8D-01, 8.4D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.637928 5 H s 150 1.640386 8 H s
130 -1.482065 6 H s 140 -1.471486 7 H s
43 1.170787 2 C s 14 -0.746168 1 N s
101 -0.745534 4 N s 17 -0.515686 1 N pz
39 0.486196 2 C s 104 -0.452756 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.956855D-02
MO Center= -1.7D-02, 3.5D-02, -1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.361603 5 H s 150 -1.355248 8 H s
130 -0.917083 6 H s 140 0.910551 7 H s
41 0.536739 2 C py 17 -0.508644 1 N pz
14 0.451814 1 N s 101 -0.449159 4 N s
129 -0.421757 6 H s 139 0.420671 7 H s
Vector 21 Occ=0.000000D+00 E= 4.555159D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.507002 6 H s 140 -2.514501 7 H s
150 1.798864 8 H s 120 -1.788850 5 H s
102 -0.713936 4 N px 17 0.656916 1 N pz
14 -0.583366 1 N s 101 0.581616 4 N s
119 -0.367824 5 H s 149 0.366235 8 H s
Vector 22 Occ=0.000000D+00 E= 6.530204D-02
MO Center= 7.2D-02, 5.1D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.958786 2 C s 14 -2.374320 1 N s
72 -2.369274 3 O s 101 -2.371530 4 N s
120 -1.157999 5 H s 150 -1.151762 8 H s
39 0.906561 2 C s 140 -0.531515 7 H s
10 0.528488 1 N s 97 0.528971 4 N s
Vector 23 Occ=0.000000D+00 E= 6.919561D-02
MO Center= 2.4D-02, 4.4D-02, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.986431 2 C py 104 -0.626461 4 N pz
15 0.594518 1 N px 150 -0.597151 8 H s
120 0.583390 5 H s 74 -0.511739 3 O py
16 -0.474249 1 N py 101 -0.471635 4 N s
14 0.433820 1 N s 44 0.422541 2 C px
Vector 24 Occ=0.000000D+00 E= 8.857629D-02
MO Center= 3.5D-01, -3.1D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.214919 2 C s 46 -4.714001 2 C pz
14 -3.771104 1 N s 101 -3.777919 4 N s
44 -2.717501 2 C px 72 1.975689 3 O s
130 -1.903412 6 H s 140 -1.907926 7 H s
102 1.257879 4 N px 15 -1.095754 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134237D-01
MO Center= 1.3D-01, 5.8D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.965988 2 C px 14 5.809234 1 N s
101 -5.744060 4 N s 46 -3.944227 2 C pz
150 -3.611631 8 H s 120 3.584126 5 H s
15 0.923655 1 N px 104 -0.892603 4 N pz
73 -0.767961 3 O px 129 -0.718272 6 H s
Vector 26 Occ=0.000000D+00 E= 1.154426D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.325762 2 C s 149 -1.824927 8 H s
119 -1.812411 5 H s 43 1.536989 2 C s
72 -1.356245 3 O s 10 1.203074 1 N s
97 1.199734 4 N s 102 1.164591 4 N px
130 1.021173 6 H s 140 1.011197 7 H s
Vector 27 Occ=0.000000D+00 E= 1.233925D-01
MO Center= -2.7D-01, 8.7D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.065184 4 N s 14 2.982715 1 N s
43 -1.980069 2 C s 39 -1.554930 2 C s
103 -1.457167 4 N py 16 1.434343 1 N py
46 1.111208 2 C pz 139 -0.774648 7 H s
129 -0.763868 6 H s 120 -0.705834 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335522D-01
MO Center= -4.7D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.783714 2 C px 17 2.646417 1 N pz
104 -2.059937 4 N pz 102 -1.765465 4 N px
46 -1.746704 2 C pz 130 1.527109 6 H s
140 -1.504686 7 H s 129 1.416701 6 H s
139 -1.406484 7 H s 149 1.081243 8 H s
Vector 29 Occ=0.000000D+00 E= 1.356557D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.938132 2 C s 39 2.541953 2 C s
15 -1.985483 1 N px 104 -1.922069 4 N pz
14 1.883881 1 N s 101 1.867925 4 N s
150 -1.722899 8 H s 120 -1.699687 5 H s
46 1.163192 2 C pz 97 -1.128534 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473485D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.935887 4 N px 17 -2.186221 1 N pz
15 2.136522 1 N px 130 2.002642 6 H s
140 -2.010161 7 H s 44 -1.775292 2 C px
101 1.720610 4 N s 14 -1.687815 1 N s
119 1.144013 5 H s 149 -1.149107 8 H s
Vector 31 Occ=0.000000D+00 E= 1.570678D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.236748 5 H s 150 2.220968 8 H s
130 -2.010388 6 H s 140 -1.976305 7 H s
72 1.286791 3 O s 17 -1.086103 1 N pz
104 -1.056920 4 N pz 119 -0.937501 5 H s
149 -0.932746 8 H s 97 0.881565 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727812D-01
MO Center= -3.6D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.971177 6 H s 140 2.976906 7 H s
150 -2.784400 8 H s 120 2.765483 5 H s
102 1.568218 4 N px 17 -1.429642 1 N pz
101 -1.127958 4 N s 14 1.118082 1 N s
139 -0.960964 7 H s 129 0.939203 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923066D-01
MO Center= -8.5D-02, 5.4D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.621557 1 N s 101 -5.623391 4 N s
139 3.627941 7 H s 129 -3.581084 6 H s
16 2.750893 1 N py 102 2.656863 4 N px
17 -2.533272 1 N pz 45 -2.393625 2 C py
103 2.373472 4 N py 140 1.381380 7 H s
Vector 34 Occ=0.000000D+00 E= 2.026274D-01
MO Center= -2.2D-01, 8.0D-02, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.335118 2 C s 17 -3.482741 1 N pz
129 -3.258266 6 H s 139 -3.189026 7 H s
104 -2.760449 4 N pz 102 -2.513924 4 N px
149 2.326983 8 H s 119 2.249475 5 H s
39 1.597483 2 C s 101 -1.520356 4 N s
Vector 35 Occ=0.000000D+00 E= 2.148560D-01
MO Center= -1.7D-01, 4.3D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.283754 5 H s 149 -4.205854 8 H s
102 3.304779 4 N px 17 -3.219601 1 N pz
14 -2.891905 1 N s 101 2.721746 4 N s
120 1.346377 5 H s 150 -1.339623 8 H s
15 1.072698 1 N px 97 1.044771 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414317D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.843250 2 C s 14 -13.225438 1 N s
101 -13.214024 4 N s 39 5.860413 2 C s
46 -3.286740 2 C pz 129 2.764848 6 H s
139 2.766444 7 H s 15 -2.164582 1 N px
44 -1.923836 2 C px 149 1.926543 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489866D-01
MO Center= 1.0D-01, 1.7D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.072010 1 N s 101 -10.107124 4 N s
44 5.134619 2 C px 15 4.480958 1 N px
104 -3.818524 4 N pz 46 -2.895422 2 C pz
102 2.375068 4 N px 120 2.312241 5 H s
150 -2.310220 8 H s 10 -2.189342 1 N s
Vector 38 Occ=0.000000D+00 E= 2.602982D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.442747 2 C s 72 -4.917152 3 O s
75 4.013098 3 O pz 43 3.539087 2 C s
46 -3.347064 2 C pz 17 2.491882 1 N pz
73 2.332492 3 O px 44 -1.887396 2 C px
102 1.840128 4 N px 104 1.798471 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836859D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626289 2 C py 74 -2.407409 3 O py
17 -1.611107 1 N pz 102 1.507224 4 N px
119 1.063253 5 H s 149 -1.047559 8 H s
101 -0.882894 4 N s 14 0.860944 1 N s
103 -0.848894 4 N py 140 0.807254 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899454D-01
MO Center= -1.9D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.896913 1 N s 101 4.916812 4 N s
39 -4.751627 2 C s 46 1.766164 2 C pz
97 1.621997 4 N s 10 1.613861 1 N s
149 -1.419341 8 H s 119 -1.383002 5 H s
129 -1.324513 6 H s 139 -1.313857 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224706D-01
MO Center= 5.0D-01, -4.6D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.041154 1 N s 101 -10.671576 4 N s
44 8.233945 2 C px 46 -4.536657 2 C pz
73 -2.712561 3 O px 150 -2.523536 8 H s
120 2.473758 5 H s 40 2.307130 2 C px
119 -2.309710 5 H s 149 2.208642 8 H s
Vector 42 Occ=0.000000D+00 E= 3.234878D-01
MO Center= 3.8D-01, -4.7D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.253997 3 O s 101 -6.873338 4 N s
14 -6.251050 1 N s 43 6.278965 2 C s
46 -4.583013 2 C pz 44 -2.348189 2 C px
68 -1.900159 3 O s 104 -1.892352 4 N pz
149 1.861644 8 H s 119 1.746862 5 H s
Vector 43 Occ=0.000000D+00 E= 3.883330D-01
MO Center= -4.9D-02, 4.1D-02, -8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.144584 4 N s 14 2.128086 1 N s
44 2.030024 2 C px 129 -1.289384 6 H s
139 1.280874 7 H s 46 -1.191507 2 C pz
40 -1.075600 2 C px 100 0.949852 4 N pz
130 0.897035 6 H s 140 -0.897885 7 H s
Vector 44 Occ=0.000000D+00 E= 4.211011D-01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.194640 3 O s 42 -3.136373 2 C pz
119 -2.564628 5 H s 149 -2.554060 8 H s
46 -2.219562 2 C pz 14 -2.003500 1 N s
101 -1.989670 4 N s 129 1.980928 6 H s
139 1.967255 7 H s 40 -1.815420 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924350D-01
MO Center= -5.4D-01, 1.2D-01, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.078022 6 H s 139 -2.808075 7 H s
44 2.392294 2 C px 15 2.111833 1 N px
40 1.970968 2 C px 104 -1.886186 4 N pz
119 1.555721 5 H s 149 -1.419601 8 H s
39 -1.240574 2 C s 46 -1.240040 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938277D-01
MO Center= -9.5D-02, 5.6D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.093543 2 C s 43 6.089965 2 C s
35 -3.843900 2 C s 101 -3.360241 4 N s
14 -3.251198 1 N s 72 -2.545714 3 O s
56 -2.121229 2 C dyy 58 -2.088554 2 C dzz
53 -2.003228 2 C dxx 104 -1.940580 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.398569D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.549873 2 C s 14 -9.307341 1 N s
101 -9.318144 4 N s 43 7.789020 2 C s
10 -4.642821 1 N s 97 -4.610843 4 N s
35 -4.457682 2 C s 149 3.289324 8 H s
119 3.262926 5 H s 42 -2.948301 2 C pz
center of mass
--------------
x = 0.03337960 y = 0.05559895 z = 0.06273501
moments of inertia (a.u.)
------------------
164.436065223488 -5.352426950274 5.354248070578
-5.352426950274 330.432643086055 19.266816039361
5.354248070578 19.266816039361 173.496606553876
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.758575 -0.116278 -0.116278 -0.526018
1 0 1 0 0.131800 -0.963917 -0.963917 2.059633
1 0 0 1 -1.307058 -0.279160 -0.279160 -0.748738
2 2 0 0 -14.648439 -57.934342 -57.934342 101.220246
2 1 1 0 -1.512456 -1.466518 -1.466518 1.420580
2 1 0 1 -2.623821 2.309201 2.309201 -7.242224
2 0 2 0 -19.486023 -10.899729 -10.899729 2.313435
2 0 1 1 0.723264 5.273305 5.273305 -9.823347
2 0 0 2 -17.343222 -54.488395 -54.488395 91.633569
Line search:
step= 1.00 grad=-3.9D-06 hess= 1.7D-07 energy= -225.359350 mode=accept
new step= 1.00 predicted energy= -225.359350
--------
Step 43
--------
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 -1.31791553 -0.05210553 0.03097313
2 C 6.0000 0.06230762 0.02132759 0.11065531
3 O 8.0000 0.66881560 -0.08746702 1.15869211
4 N 7.0000 0.69398648 0.22979879 -1.10426896
5 H 1.0000 -1.77559151 0.02669181 0.92399667
6 H 1.0000 -1.77965253 0.42807552 -0.72434349
7 H 1.0000 0.23544299 -0.09125004 -1.94175209
8 H 1.0000 1.68457713 0.05431162 -1.07451394
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7176998991
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5260180290 2.0596334908 -0.7487375824
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4919.7
Time prior to 1st pass: 4919.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593495544 -3.49D+02 1.21D-06 2.03D-08 4930.8
d= 0,ls=0.0,diis 2 -225.3593495482 6.27D-09 8.47D-07 9.18D-08 4941.8
Total DFT energy = -225.359349548167
One electron energy = -551.316197487354
Coulomb energy = 231.623360493999
Exchange-Corr. energy = -29.384212453911
Nuclear repulsion energy = 123.717699899098
Numeric. integr. density = 31.999997675593
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030695D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055529D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406071 3 O s 35 0.272486 2 C s
68 0.253788 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307111D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298413 1 N s 93 0.297287 4 N s
64 -0.278885 3 O s 68 -0.196079 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910823D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357599 1 N s 93 -0.358534 4 N s
10 0.181492 1 N s 97 -0.181728 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219312D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319853 2 C s 7 0.193150 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591043D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209548 4 N pz 36 0.173052 2 C px
7 -0.158308 1 N px 128 0.155126 6 H s
138 -0.151775 7 H s
Vector 10 Occ=2.000000D+00 E=-5.462585D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205337 1 N pz 94 0.169004 4 N px
Vector 11 Occ=2.000000D+00 E=-4.781497D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236996 4 N px 9 -0.182281 1 N pz
118 -0.174008 5 H s 148 0.174462 8 H s
90 0.164669 4 N px 7 0.155388 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353380D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247151 2 C py 66 0.194477 3 O py
33 0.166390 2 C py 70 0.160303 3 O py
95 0.158902 4 N py 8 0.151925 1 N py
Vector 13 Occ=2.000000D+00 E=-4.260368D-01
MO Center= 5.6D-01, -6.9D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310246 3 O s 67 0.284762 3 O pz
64 0.227582 3 O s 63 0.203891 3 O pz
38 -0.189432 2 C pz 71 0.183863 3 O pz
65 0.165514 3 O px
Vector 14 Occ=2.000000D+00 E=-2.917787D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300388 4 N py 99 0.274142 4 N py
8 -0.272029 1 N py 12 -0.246770 1 N py
91 0.203730 4 N py 4 -0.184399 1 N py
Vector 15 Occ=2.000000D+00 E=-2.902576D-01
MO Center= 2.2D-01, -3.8D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298655 3 O py 70 0.260435 3 O py
62 0.204211 3 O py 8 -0.174016 1 N py
65 0.168947 3 O px 12 -0.155662 1 N py
69 0.152664 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708106D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308970 3 O px 69 0.276440 3 O px
61 0.213581 3 O px 67 -0.191758 3 O pz
71 -0.171553 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.480473D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838418 6 H s 140 -0.839506 7 H s
43 0.832840 2 C s 14 0.399369 1 N s
101 0.400813 4 N s 120 -0.335952 5 H s
150 -0.334168 8 H s 10 0.290474 1 N s
97 0.289779 4 N s 129 -0.257052 6 H s
Vector 18 Occ=0.000000D+00 E= 2.067056D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.114411 6 H s 140 -1.117848 7 H s
120 1.107832 5 H s 150 -1.103521 8 H s
44 1.024269 2 C px 46 -0.588201 2 C pz
15 0.465963 1 N px 104 -0.404287 4 N pz
129 0.264165 6 H s 139 -0.265319 7 H s
Vector 19 Occ=0.000000D+00 E= 2.199947D-02
MO Center= -2.8D-01, 8.4D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.637917 5 H s 150 1.640377 8 H s
130 -1.482091 6 H s 140 -1.471482 7 H s
43 1.170795 2 C s 14 -0.746177 1 N s
101 -0.745535 4 N s 17 -0.515678 1 N pz
39 0.486199 2 C s 104 -0.452750 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.956727D-02
MO Center= -1.7D-02, 3.5D-02, -1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.361493 5 H s 150 -1.355156 8 H s
130 -0.916954 6 H s 140 0.910426 7 H s
41 0.536754 2 C py 17 -0.508590 1 N pz
14 0.451783 1 N s 101 -0.449132 4 N s
129 -0.421727 6 H s 139 0.420644 7 H s
Vector 21 Occ=0.000000D+00 E= 4.555104D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.507068 6 H s 140 -2.514559 7 H s
150 1.798893 8 H s 120 -1.788865 5 H s
102 -0.713957 4 N px 17 0.656946 1 N pz
14 -0.583354 1 N s 101 0.581622 4 N s
119 -0.367835 5 H s 149 0.366243 8 H s
Vector 22 Occ=0.000000D+00 E= 6.530171D-02
MO Center= 7.2D-02, 5.0D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.958831 2 C s 14 -2.374369 1 N s
72 -2.369264 3 O s 101 -2.371526 4 N s
120 -1.158022 5 H s 150 -1.151718 8 H s
39 0.906569 2 C s 140 -0.531553 7 H s
10 0.528490 1 N s 97 0.528990 4 N s
Vector 23 Occ=0.000000D+00 E= 6.919513D-02
MO Center= 2.4D-02, 4.4D-02, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.986413 2 C py 104 -0.626478 4 N pz
15 0.594517 1 N px 150 -0.597219 8 H s
120 0.583364 5 H s 74 -0.511742 3 O py
16 -0.474240 1 N py 101 -0.471686 4 N s
14 0.433741 1 N s 44 0.422576 2 C px
Vector 24 Occ=0.000000D+00 E= 8.857653D-02
MO Center= 3.5D-01, -3.1D-02, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.214881 2 C s 46 -4.714006 2 C pz
14 -3.771064 1 N s 101 -3.777919 4 N s
44 -2.717478 2 C px 72 1.975707 3 O s
130 -1.903394 6 H s 140 -1.907915 7 H s
102 1.257892 4 N px 15 -1.095754 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134236D-01
MO Center= 1.3D-01, 5.7D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.965996 2 C px 14 5.809270 1 N s
101 -5.744039 4 N s 46 -3.944194 2 C pz
150 -3.611644 8 H s 120 3.584184 5 H s
15 0.923660 1 N px 104 -0.892576 4 N pz
73 -0.767974 3 O px 129 -0.718253 6 H s
Vector 26 Occ=0.000000D+00 E= 1.154428D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.325830 2 C s 149 -1.824910 8 H s
119 -1.812443 5 H s 43 1.536984 2 C s
72 -1.356203 3 O s 10 1.203059 1 N s
97 1.199727 4 N s 102 1.164576 4 N px
130 1.021105 6 H s 140 1.011177 7 H s
Vector 27 Occ=0.000000D+00 E= 1.233920D-01
MO Center= -2.7D-01, 8.7D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.065162 4 N s 14 2.982466 1 N s
43 -1.979971 2 C s 39 -1.554911 2 C s
103 -1.457172 4 N py 16 1.434341 1 N py
46 1.111178 2 C pz 139 -0.774683 7 H s
129 -0.763866 6 H s 120 -0.705855 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335514D-01
MO Center= -4.7D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.783738 2 C px 17 2.646425 1 N pz
104 -2.059877 4 N pz 102 -1.765459 4 N px
46 -1.746796 2 C pz 130 1.527125 6 H s
140 -1.504673 7 H s 129 1.416734 6 H s
139 -1.406449 7 H s 149 1.081253 8 H s
Vector 29 Occ=0.000000D+00 E= 1.356552D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.937966 2 C s 39 2.541851 2 C s
15 -1.985430 1 N px 104 -1.922102 4 N pz
14 1.884029 1 N s 101 1.868063 4 N s
150 -1.722972 8 H s 120 -1.699754 5 H s
46 1.163253 2 C pz 97 -1.128603 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473483D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.935954 4 N px 17 -2.186298 1 N pz
15 2.136544 1 N px 130 2.002499 6 H s
140 -2.010068 7 H s 44 -1.775232 2 C px
101 1.720478 4 N s 14 -1.687684 1 N s
119 1.143975 5 H s 149 -1.149108 8 H s
Vector 31 Occ=0.000000D+00 E= 1.570664D-01
MO Center= -3.4D-01, 9.1D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.236694 5 H s 150 2.220950 8 H s
130 -2.010476 6 H s 140 -1.976322 7 H s
72 1.286829 3 O s 17 -1.086101 1 N pz
104 -1.056962 4 N pz 119 -0.937501 5 H s
149 -0.932704 8 H s 97 0.881525 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727807D-01
MO Center= -3.6D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.971277 6 H s 140 2.976986 7 H s
150 -2.784311 8 H s 120 2.765379 5 H s
102 1.568081 4 N px 17 -1.429583 1 N pz
101 -1.127969 4 N s 14 1.118086 1 N s
139 -0.960951 7 H s 129 0.939167 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923066D-01
MO Center= -8.5D-02, 5.4D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.621400 1 N s 101 -5.623347 4 N s
139 3.627915 7 H s 129 -3.581121 6 H s
16 2.750908 1 N py 102 2.656878 4 N px
17 -2.533352 1 N pz 45 -2.393652 2 C py
103 2.373475 4 N py 140 1.381332 7 H s
Vector 34 Occ=0.000000D+00 E= 2.026269D-01
MO Center= -2.2D-01, 8.0D-02, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.335216 2 C s 17 -3.482743 1 N pz
129 -3.258202 6 H s 139 -3.189044 7 H s
104 -2.760460 4 N pz 102 -2.513915 4 N px
149 2.326948 8 H s 119 2.249554 5 H s
39 1.597524 2 C s 101 -1.520388 4 N s
Vector 35 Occ=0.000000D+00 E= 2.148551D-01
MO Center= -1.7D-01, 4.3D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.283710 5 H s 149 -4.205876 8 H s
102 3.304768 4 N px 17 -3.219516 1 N pz
14 -2.892059 1 N s 101 2.721923 4 N s
120 1.346390 5 H s 150 -1.339649 8 H s
15 1.072694 1 N px 97 1.044779 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414312D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.843330 2 C s 14 -13.225719 1 N s
101 -13.213798 4 N s 39 5.860524 2 C s
46 -3.286761 2 C pz 129 2.764902 6 H s
139 2.766491 7 H s 15 -2.164672 1 N px
44 -1.924014 2 C px 149 1.926514 8 H s
Vector 37 Occ=0.000000D+00 E= 2.489861D-01
MO Center= 1.0D-01, 1.7D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.071872 1 N s 101 -10.107494 4 N s
44 5.134676 2 C px 15 4.480920 1 N px
104 -3.818565 4 N pz 46 -2.895517 2 C pz
102 2.375112 4 N px 120 2.312277 5 H s
150 -2.310287 8 H s 10 -2.189323 1 N s
Vector 38 Occ=0.000000D+00 E= 2.602987D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.442552 2 C s 72 -4.917184 3 O s
75 4.013101 3 O pz 43 3.538673 2 C s
46 -3.346947 2 C pz 17 2.491876 1 N pz
73 2.332501 3 O px 44 -1.887310 2 C px
102 1.840113 4 N px 104 1.798481 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836867D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626272 2 C py 74 -2.407415 3 O py
17 -1.611091 1 N pz 102 1.507211 4 N px
119 1.063235 5 H s 149 -1.047535 8 H s
101 -0.882898 4 N s 14 0.860871 1 N s
103 -0.848876 4 N py 140 0.807268 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899420D-01
MO Center= -1.9D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.896757 1 N s 101 4.916675 4 N s
39 -4.751655 2 C s 46 1.766120 2 C pz
97 1.621992 4 N s 10 1.613864 1 N s
149 -1.419254 8 H s 119 -1.382901 5 H s
129 -1.324623 6 H s 139 -1.313945 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224699D-01
MO Center= 5.0D-01, -4.6D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.039779 1 N s 101 -10.672703 4 N s
44 8.233384 2 C px 46 -4.537463 2 C pz
73 -2.712664 3 O px 150 -2.523364 8 H s
120 2.473889 5 H s 40 2.307066 2 C px
119 -2.309377 5 H s 149 2.208990 8 H s
Vector 42 Occ=0.000000D+00 E= 3.234881D-01
MO Center= 3.8D-01, -4.7D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.254003 3 O s 101 -6.871442 4 N s
14 -6.253248 1 N s 43 6.279016 2 C s
46 -4.582190 2 C pz 44 -2.349763 2 C px
68 -1.900213 3 O s 104 -1.892147 4 N pz
149 1.861286 8 H s 119 1.747360 5 H s
Vector 43 Occ=0.000000D+00 E= 3.883310D-01
MO Center= -4.9D-02, 4.1D-02, -8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.144894 4 N s 14 2.128369 1 N s
44 2.030262 2 C px 129 -1.289368 6 H s
139 1.280877 7 H s 46 -1.191647 2 C pz
40 -1.075507 2 C px 100 0.949813 4 N pz
130 0.897014 6 H s 140 -0.897865 7 H s
Vector 44 Occ=0.000000D+00 E= 4.211011D-01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.194666 3 O s 42 -3.136345 2 C pz
119 -2.564660 5 H s 149 -2.554078 8 H s
46 -2.219582 2 C pz 14 -2.003455 1 N s
101 -1.989633 4 N s 129 1.980878 6 H s
139 1.967210 7 H s 40 -1.815403 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924349D-01
MO Center= -5.4D-01, 1.2D-01, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.077836 6 H s 139 -2.808231 7 H s
44 2.392235 2 C px 15 2.111594 1 N px
40 1.970988 2 C px 104 -1.886398 4 N pz
119 1.555666 5 H s 149 -1.419684 8 H s
39 -1.238884 2 C s 46 -1.240130 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938273D-01
MO Center= -9.6D-02, 5.6D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.094061 2 C s 43 6.090156 2 C s
35 -3.844029 2 C s 101 -3.360365 4 N s
14 -3.251448 1 N s 72 -2.545848 3 O s
56 -2.121294 2 C dyy 58 -2.088631 2 C dzz
53 -2.003290 2 C dxx 104 -1.940352 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.398555D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.549566 2 C s 14 -9.307308 1 N s
101 -9.318061 4 N s 43 7.788873 2 C s
10 -4.642867 1 N s 97 -4.610889 4 N s
35 -4.457589 2 C s 149 3.289329 8 H s
119 3.262946 5 H s 42 -2.948336 2 C pz
center of mass
--------------
x = 0.03337960 y = 0.05559895 z = 0.06273501
moments of inertia (a.u.)
------------------
164.436065223488 -5.352426950274 5.354248070578
-5.352426950274 330.432643086055 19.266816039361
5.354248070578 19.266816039361 173.496606553876
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.758537 -0.116260 -0.116260 -0.526018
1 0 1 0 0.131804 -0.963915 -0.963915 2.059633
1 0 0 1 -1.307004 -0.279133 -0.279133 -0.748738
2 2 0 0 -14.648354 -57.934300 -57.934300 101.220246
2 1 1 0 -1.512568 -1.466574 -1.466574 1.420580
2 1 0 1 -2.623650 2.309287 2.309287 -7.242224
2 0 2 0 -19.486025 -10.899730 -10.899730 2.313435
2 0 1 1 0.723275 5.273311 5.273311 -9.823347
2 0 0 2 -17.342946 -54.488258 -54.488258 91.633569
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490499 -0.098465 0.058531 0.000234 0.000055 0.000403
2 C 0.117744 0.040303 0.209108 0.000078 -0.000061 0.000360
3 O 1.263878 -0.165289 2.189611 0.000053 -0.000037 0.000086
4 N 1.311444 0.434257 -2.086766 0.000414 0.000038 0.000430
5 H -3.355381 0.050440 1.746101 -0.000110 0.000055 0.000064
6 H -3.363056 0.808945 -1.368811 -0.000264 -0.000119 -0.000605
7 H 0.444923 -0.172438 -3.669379 -0.000325 0.000118 -0.000593
8 H 3.183389 0.102634 -2.030537 -0.000080 -0.000050 -0.000145
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.12 |
----------------------------------------
| WALL | 0.04 | 33.12 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 43 -225.35934955 -3.8D-06 0.00060 0.00027 0.00144 0.00433 4985.4
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 4981.4
Time prior to 1st pass: 4981.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593515532 -3.49D+02 1.83D-05 8.18D-06 4992.4
d= 0,ls=0.0,diis 2 -225.3593527694 -1.22D-06 3.23D-06 2.24D-07 5003.5
d= 0,ls=0.0,diis 3 -225.3593527639 5.44D-09 1.66D-06 3.60D-07 5014.6
Total DFT energy = -225.359352763926
One electron energy = -551.315667563415
Coulomb energy = 231.621884565217
Exchange-Corr. energy = -29.384176353912
Nuclear repulsion energy = 123.718606588184
Numeric. integr. density = 31.999997550992
Total iterative time = 33.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030695D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055554D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406119 3 O s 35 0.272480 2 C s
68 0.253816 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307577D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298509 1 N s 93 0.297198 4 N s
64 -0.278829 3 O s 68 -0.196052 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911017D-01
MO Center= -2.7D-01, 8.1D-02, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357499 1 N s 93 -0.358598 4 N s
10 0.181434 1 N s 97 -0.181753 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219240D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319904 2 C s 7 0.193217 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591435D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209408 4 N pz 36 0.172917 2 C px
7 -0.158103 1 N px 128 0.155272 6 H s
138 -0.151678 7 H s
Vector 10 Occ=2.000000D+00 E=-5.462504D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205114 1 N pz 94 0.169167 4 N px
Vector 11 Occ=2.000000D+00 E=-4.780630D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236919 4 N px 9 -0.182154 1 N pz
118 -0.173982 5 H s 148 0.174355 8 H s
90 0.164608 4 N px 7 0.155616 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353466D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247152 2 C py 66 0.194562 3 O py
33 0.166391 2 C py 70 0.160369 3 O py
95 0.158813 4 N py 8 0.151779 1 N py
Vector 13 Occ=2.000000D+00 E=-4.260977D-01
MO Center= 5.6D-01, -6.8D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310265 3 O s 67 0.284807 3 O pz
64 0.227591 3 O s 63 0.203923 3 O pz
38 -0.189368 2 C pz 71 0.183891 3 O pz
65 0.165458 3 O px
Vector 14 Occ=2.000000D+00 E=-2.918027D-01
MO Center= -2.5D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.299623 4 N py 8 0.272774 1 N py
99 -0.273406 4 N py 12 0.247387 1 N py
91 -0.203212 4 N py 4 0.184925 1 N py
Vector 15 Occ=2.000000D+00 E=-2.903547D-01
MO Center= 2.2D-01, -3.6D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298640 3 O py 70 0.260403 3 O py
62 0.204201 3 O py 8 -0.172393 1 N py
65 0.169234 3 O px 12 -0.154118 1 N py
69 0.152926 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708167D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308892 3 O px 69 0.276374 3 O px
61 0.213526 3 O px 67 -0.191674 3 O pz
71 -0.171478 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.476384D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838297 6 H s 140 -0.839614 7 H s
43 0.833436 2 C s 14 0.399202 1 N s
101 0.400603 4 N s 120 -0.336485 5 H s
150 -0.334920 8 H s 10 0.290198 1 N s
97 0.289716 4 N s 129 -0.256677 6 H s
Vector 18 Occ=0.000000D+00 E= 2.066665D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.114622 6 H s 140 -1.117518 7 H s
120 1.107187 5 H s 150 -1.102786 8 H s
44 1.023929 2 C px 46 -0.587827 2 C pz
15 0.466164 1 N px 104 -0.404276 4 N pz
129 0.264271 6 H s 139 -0.265387 7 H s
Vector 19 Occ=0.000000D+00 E= 2.202701D-02
MO Center= -2.8D-01, 8.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.638158 5 H s 150 1.640524 8 H s
130 -1.483818 6 H s 140 -1.473725 7 H s
43 1.174640 2 C s 14 -0.747195 1 N s
101 -0.746622 4 N s 17 -0.514941 1 N pz
39 0.487052 2 C s 104 -0.452524 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.949139D-02
MO Center= -1.5D-02, 3.5D-02, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.364163 5 H s 150 -1.359277 8 H s
130 -0.917391 6 H s 140 0.910738 7 H s
41 0.536016 2 C py 17 -0.509206 1 N pz
14 0.455035 1 N s 101 -0.452947 4 N s
129 -0.422020 6 H s 139 0.420813 7 H s
Vector 21 Occ=0.000000D+00 E= 4.556154D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.504673 6 H s 140 -2.510849 7 H s
120 -1.786288 5 H s 150 1.794599 8 H s
102 -0.712043 4 N px 17 0.655048 1 N pz
14 -0.581094 1 N s 101 0.578778 4 N s
119 -0.366913 5 H s 149 0.365565 8 H s
Vector 22 Occ=0.000000D+00 E= 6.528900D-02
MO Center= 7.3D-02, 9.1D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.959109 2 C s 14 -2.372220 1 N s
72 -2.370083 3 O s 101 -2.371785 4 N s
120 -1.157424 5 H s 150 -1.153394 8 H s
39 0.908118 2 C s 10 0.528537 1 N s
97 0.528617 4 N s 140 -0.530518 7 H s
Vector 23 Occ=0.000000D+00 E= 6.920065D-02
MO Center= 2.4D-02, 4.0D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.986801 2 C py 104 -0.625002 4 N pz
15 0.595400 1 N px 150 -0.596774 8 H s
120 0.586855 5 H s 74 -0.511202 3 O py
16 -0.474322 1 N py 101 -0.461434 4 N s
14 0.431760 1 N s 44 0.417002 2 C px
Vector 24 Occ=0.000000D+00 E= 8.858418D-02
MO Center= 3.5D-01, -3.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.217536 2 C s 46 -4.714984 2 C pz
14 -3.773617 1 N s 101 -3.778903 4 N s
44 -2.719294 2 C px 72 1.976410 3 O s
130 -1.906867 6 H s 140 -1.910538 7 H s
102 1.257129 4 N px 15 -1.095737 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134119D-01
MO Center= 1.4D-01, 5.4D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.962121 2 C px 14 5.801643 1 N s
101 -5.755972 4 N s 46 -3.945670 2 C pz
120 3.591009 5 H s 150 -3.606372 8 H s
15 0.926861 1 N px 104 -0.889936 4 N pz
73 -0.769709 3 O px 129 -0.711420 6 H s
Vector 26 Occ=0.000000D+00 E= 1.155286D-01
MO Center= -6.9D-01, 1.5D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.328701 2 C s 119 -1.821150 5 H s
149 -1.826375 8 H s 43 1.538158 2 C s
72 -1.354916 3 O s 10 1.202191 1 N s
97 1.200380 4 N s 102 1.169296 4 N px
130 1.015691 6 H s 140 1.011799 7 H s
Vector 27 Occ=0.000000D+00 E= 1.233449D-01
MO Center= -2.7D-01, 8.5D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.061841 4 N s 14 2.995861 1 N s
43 -1.977476 2 C s 39 -1.556190 2 C s
103 -1.456742 4 N py 16 1.434577 1 N py
46 1.105293 2 C pz 139 -0.773410 7 H s
129 -0.765840 6 H s 120 -0.702481 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335408D-01
MO Center= -4.8D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.793049 2 C px 17 2.636780 1 N pz
104 -2.061955 4 N pz 46 -1.751437 2 C pz
102 -1.756243 4 N px 130 1.532196 6 H s
140 -1.508543 7 H s 129 1.415467 6 H s
139 -1.404037 7 H s 149 1.074745 8 H s
Vector 29 Occ=0.000000D+00 E= 1.356858D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.941946 2 C s 39 2.546056 2 C s
15 -1.984719 1 N px 104 -1.922559 4 N pz
14 1.878952 1 N s 101 1.861313 4 N s
150 -1.721607 8 H s 120 -1.698074 5 H s
46 1.159710 2 C pz 97 -1.129338 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473743D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.945082 4 N px 17 -2.196079 1 N pz
15 2.133097 1 N px 130 1.992487 6 H s
140 -2.002041 7 H s 44 -1.780241 2 C px
101 1.715600 4 N s 14 -1.685866 1 N s
149 -1.153020 8 H s 119 1.144180 5 H s
Vector 31 Occ=0.000000D+00 E= 1.570954D-01
MO Center= -3.3D-01, 9.1D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.236213 5 H s 150 2.224747 8 H s
130 -2.012985 6 H s 140 -1.978791 7 H s
72 1.286336 3 O s 17 -1.083494 1 N pz
104 -1.055320 4 N pz 119 -0.936686 5 H s
149 -0.929158 8 H s 97 0.878483 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728052D-01
MO Center= -3.6D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.974168 6 H s 140 2.976723 7 H s
150 -2.778775 8 H s 120 2.763678 5 H s
102 1.562204 4 N px 17 -1.427027 1 N pz
101 -1.132145 4 N s 14 1.121521 1 N s
139 -0.959269 7 H s 129 0.937864 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923028D-01
MO Center= -8.3D-02, 5.5D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.627068 1 N s 101 -5.624352 4 N s
139 3.629730 7 H s 129 -3.581823 6 H s
16 2.756544 1 N py 102 2.660084 4 N px
17 -2.524487 1 N pz 45 -2.397834 2 C py
103 2.378722 4 N py 140 1.374767 7 H s
Vector 34 Occ=0.000000D+00 E= 2.025797D-01
MO Center= -2.3D-01, 7.8D-02, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.360712 2 C s 17 -3.482616 1 N pz
129 -3.265745 6 H s 139 -3.189506 7 H s
104 -2.760915 4 N pz 102 -2.502447 4 N px
149 2.316718 8 H s 119 2.247666 5 H s
39 1.598119 2 C s 101 -1.527900 4 N s
Vector 35 Occ=0.000000D+00 E= 2.149212D-01
MO Center= -1.7D-01, 4.4D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.280316 5 H s 149 -4.211433 8 H s
102 3.301318 4 N px 17 -3.217268 1 N pz
14 -2.916772 1 N s 101 2.767131 4 N s
120 1.343315 5 H s 150 -1.336370 8 H s
15 1.062958 1 N px 97 1.039628 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414628D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.840248 2 C s 14 -13.231933 1 N s
101 -13.202387 4 N s 39 5.863001 2 C s
46 -3.284233 2 C pz 129 2.769387 6 H s
139 2.770410 7 H s 15 -2.165151 1 N px
44 -1.925781 2 C px 149 1.923894 8 H s
Vector 37 Occ=0.000000D+00 E= 2.490066D-01
MO Center= 1.0D-01, 1.8D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.110003 4 N s 14 10.055377 1 N s
44 5.133922 2 C px 15 4.484493 1 N px
104 -3.815069 4 N pz 46 -2.899183 2 C pz
102 2.391292 4 N px 120 2.317840 5 H s
150 -2.316824 8 H s 10 -2.192642 1 N s
Vector 38 Occ=0.000000D+00 E= 2.602174D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.440696 2 C s 72 -4.918658 3 O s
75 4.012648 3 O pz 43 3.506944 2 C s
46 -3.332769 2 C pz 17 2.481875 1 N pz
73 2.331022 3 O px 44 -1.883005 2 C px
102 1.830750 4 N px 104 1.800046 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836805D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626136 2 C py 74 -2.407334 3 O py
17 -1.611500 1 N pz 102 1.510060 4 N px
119 1.061156 5 H s 149 -1.048493 8 H s
101 -0.887204 4 N s 14 0.875794 1 N s
103 -0.847112 4 N py 140 0.808619 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899208D-01
MO Center= -1.9D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.898415 1 N s 101 4.918331 4 N s
39 -4.745944 2 C s 46 1.758450 2 C pz
10 1.615509 1 N s 97 1.622466 4 N s
149 -1.421451 8 H s 119 -1.389228 5 H s
129 -1.319878 6 H s 139 -1.312213 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224466D-01
MO Center= 5.0D-01, -4.5D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.046702 1 N s 101 -10.663014 4 N s
44 8.236917 2 C px 46 -4.531634 2 C pz
73 -2.711421 3 O px 150 -2.522701 8 H s
120 2.471832 5 H s 40 2.307000 2 C px
119 -2.314917 5 H s 149 2.209873 8 H s
Vector 42 Occ=0.000000D+00 E= 3.234470D-01
MO Center= 3.8D-01, -4.8D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.244920 3 O s 101 -6.900541 4 N s
43 6.303573 2 C s 14 -6.252358 1 N s
46 -4.601411 2 C pz 44 -2.345873 2 C px
68 -1.899306 3 O s 104 -1.889911 4 N pz
149 1.861029 8 H s 119 1.741249 5 H s
Vector 43 Occ=0.000000D+00 E= 3.882012D-01
MO Center= -4.9D-02, 4.1D-02, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.144853 4 N s 14 2.133991 1 N s
44 2.036363 2 C px 129 -1.285156 6 H s
139 1.274849 7 H s 46 -1.193752 2 C pz
40 -1.071910 2 C px 100 0.948840 4 N pz
130 0.897020 6 H s 140 -0.896990 7 H s
Vector 44 Occ=0.000000D+00 E= 4.211525D-01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.194269 3 O s 42 -3.134071 2 C pz
119 -2.562485 5 H s 149 -2.552440 8 H s
46 -2.216221 2 C pz 14 -2.004081 1 N s
101 -1.989328 4 N s 129 1.979735 6 H s
139 1.966594 7 H s 40 -1.814111 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924843D-01
MO Center= -4.7D-01, 1.1D-01, -5.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.024739 6 H s 139 -2.868103 7 H s
44 2.380451 2 C px 15 2.038290 1 N px
40 1.975790 2 C px 104 -1.957435 4 N pz
119 1.534700 5 H s 149 -1.446954 8 H s
46 -1.268492 2 C pz 42 -1.209321 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938759D-01
MO Center= -1.7D-01, 6.5D-02, -5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.167214 2 C s 43 6.129715 2 C s
35 -3.864631 2 C s 101 -3.370668 4 N s
14 -3.301991 1 N s 72 -2.553965 3 O s
56 -2.131590 2 C dyy 58 -2.102905 2 C dzz
53 -2.011933 2 C dxx 104 -1.870213 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.398442D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.493459 2 C s 14 -9.295923 1 N s
101 -9.307438 4 N s 43 7.764857 2 C s
10 -4.644852 1 N s 97 -4.619563 4 N s
35 -4.443762 2 C s 149 3.295056 8 H s
119 3.274097 5 H s 42 -2.961186 2 C pz
center of mass
--------------
x = 0.03319850 y = 0.05568942 z = 0.06230026
moments of inertia (a.u.)
------------------
164.445678536032 -5.360098765016 5.338478766901
-5.360098765016 330.429769595534 19.252042420184
5.338478766901 19.252042420184 173.491247265085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.757628 -0.113288 -0.113288 -0.531051
1 0 1 0 0.131726 -0.965214 -0.965214 2.062153
1 0 0 1 -1.305556 -0.272387 -0.272387 -0.760781
2 2 0 0 -14.649244 -57.932059 -57.932059 101.214875
2 1 1 0 -1.512734 -1.468387 -1.468387 1.424040
2 1 0 1 -2.625943 2.306122 2.306122 -7.238186
2 0 2 0 -19.482302 -10.900412 -10.900412 2.318522
2 0 1 1 0.723088 5.269350 5.269350 -9.815612
2 0 0 2 -17.347698 -54.488512 -54.488512 91.629326
Line search:
step= 1.00 grad=-3.6D-06 hess= 3.7D-07 energy= -225.359353 mode=accept
new step= 1.00 predicted energy= -225.359353
--------
Step 44
--------
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 -1.31801154 -0.05214445 0.03044339
2 C 6.0000 0.06226281 0.02143041 0.11049946
3 O 8.0000 0.66868463 -0.08729425 1.15858822
4 N 7.0000 0.69382871 0.22977266 -1.10455036
5 H 1.0000 -1.77560195 0.02567725 0.92372946
6 H 1.0000 -1.77950056 0.42968041 -0.72336625
7 H 1.0000 0.23571031 -0.09281613 -1.94146685
8 H 1.0000 1.68459784 0.05507683 -1.07443832
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7186065882
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5310513395 2.0621528783 -0.7607814289
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 5015.2
Time prior to 1st pass: 5015.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593527968 -3.49D+02 5.19D-07 3.93D-09 5026.2
d= 0,ls=0.0,diis 2 -225.3593527959 8.63D-10 3.34D-07 1.37D-08 5037.4
Total DFT energy = -225.359352795900
One electron energy = -551.317442519121
Coulomb energy = 231.623882217608
Exchange-Corr. energy = -29.384399082571
Nuclear repulsion energy = 123.718606588184
Numeric. integr. density = 31.999997551532
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030696D+01
MO Center= 6.2D-02, 2.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055557D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406117 3 O s 35 0.272482 2 C s
68 0.253814 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307594D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298492 1 N s 93 0.297215 4 N s
64 -0.278828 3 O s 68 -0.196051 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911028D-01
MO Center= -2.7D-01, 8.1D-02, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357512 1 N s 93 -0.358585 4 N s
10 0.181441 1 N s 97 -0.181746 4 N s
Vector 8 Occ=2.000000D+00 E=-6.219257D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319906 2 C s 7 0.193213 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591459D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209414 4 N pz 36 0.172920 2 C px
7 -0.158103 1 N px 128 0.155265 6 H s
138 -0.151683 7 H s
Vector 10 Occ=2.000000D+00 E=-5.462514D-01
MO Center= -2.5D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205117 1 N pz 94 0.169171 4 N px
Vector 11 Occ=2.000000D+00 E=-4.780640D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236915 4 N px 9 -0.182159 1 N pz
118 -0.173986 5 H s 148 0.174351 8 H s
90 0.164605 4 N px 7 0.155617 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353491D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247155 2 C py 66 0.194560 3 O py
33 0.166393 2 C py 70 0.160367 3 O py
95 0.158816 4 N py 8 0.151775 1 N py
Vector 13 Occ=2.000000D+00 E=-4.260982D-01
MO Center= 5.6D-01, -6.8D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310269 3 O s 67 0.284806 3 O pz
64 0.227595 3 O s 63 0.203922 3 O pz
38 -0.189369 2 C pz 71 0.183890 3 O pz
65 0.165458 3 O px
Vector 14 Occ=2.000000D+00 E=-2.918041D-01
MO Center= -2.5D-01, 1.1D-01, -5.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.299728 4 N py 8 0.272644 1 N py
99 -0.273502 4 N py 12 0.247270 1 N py
91 -0.203283 4 N py 4 0.184836 1 N py
Vector 15 Occ=2.000000D+00 E=-2.903552D-01
MO Center= 2.2D-01, -3.7D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298629 3 O py 70 0.260394 3 O py
62 0.204193 3 O py 8 -0.172593 1 N py
65 0.169213 3 O px 12 -0.154300 1 N py
69 0.152904 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708170D-01
MO Center= 4.1D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308895 3 O px 69 0.276377 3 O px
61 0.213527 3 O px 67 -0.191673 3 O pz
71 -0.171477 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.476428D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838305 6 H s 140 -0.839613 7 H s
43 0.833436 2 C s 14 0.399207 1 N s
101 0.400599 4 N s 120 -0.336472 5 H s
150 -0.334919 8 H s 10 0.290201 1 N s
97 0.289718 4 N s 129 -0.256678 6 H s
Vector 18 Occ=0.000000D+00 E= 2.066396D-03
MO Center= -5.6D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.114640 6 H s 140 -1.117496 7 H s
120 1.107148 5 H s 150 -1.102788 8 H s
44 1.023921 2 C px 46 -0.587814 2 C pz
15 0.466160 1 N px 104 -0.404268 4 N pz
129 0.264284 6 H s 139 -0.265389 7 H s
Vector 19 Occ=0.000000D+00 E= 2.202679D-02
MO Center= -2.8D-01, 8.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.638146 5 H s 150 1.640537 8 H s
130 -1.483765 6 H s 140 -1.473767 7 H s
43 1.174648 2 C s 14 -0.747205 1 N s
101 -0.746629 4 N s 17 -0.514921 1 N pz
39 0.487062 2 C s 104 -0.452535 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.948951D-02
MO Center= -1.5D-02, 3.5D-02, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.364107 5 H s 150 -1.359149 8 H s
130 -0.917223 6 H s 140 0.910513 7 H s
41 0.536032 2 C py 17 -0.509178 1 N pz
14 0.454990 1 N s 101 -0.452930 4 N s
129 -0.422004 6 H s 139 0.420779 7 H s
Vector 21 Occ=0.000000D+00 E= 4.556078D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.504749 6 H s 140 -2.510900 7 H s
120 -1.786382 5 H s 150 1.794668 8 H s
102 -0.712066 4 N px 17 0.655086 1 N pz
14 -0.581117 1 N s 101 0.578836 4 N s
119 -0.366911 5 H s 149 0.365564 8 H s
Vector 22 Occ=0.000000D+00 E= 6.528867D-02
MO Center= 7.3D-02, 9.1D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.959134 2 C s 14 -2.372242 1 N s
72 -2.370061 3 O s 101 -2.371807 4 N s
120 -1.157420 5 H s 150 -1.153382 8 H s
39 0.908113 2 C s 10 0.528534 1 N s
97 0.528616 4 N s 140 -0.530538 7 H s
Vector 23 Occ=0.000000D+00 E= 6.920015D-02
MO Center= 2.4D-02, 4.0D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.986793 2 C py 104 -0.625012 4 N pz
15 0.595412 1 N px 150 -0.596774 8 H s
120 0.586876 5 H s 74 -0.511198 3 O py
16 -0.474324 1 N py 101 -0.461419 4 N s
14 0.431768 1 N s 44 0.417028 2 C px
Vector 24 Occ=0.000000D+00 E= 8.858419D-02
MO Center= 3.5D-01, -3.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.217500 2 C s 46 -4.714978 2 C pz
14 -3.773619 1 N s 101 -3.778878 4 N s
44 -2.719300 2 C px 72 1.976432 3 O s
130 -1.906865 6 H s 140 -1.910537 7 H s
102 1.257128 4 N px 15 -1.095743 1 N px
Vector 25 Occ=0.000000D+00 E= 1.134118D-01
MO Center= 1.4D-01, 5.4D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.962119 2 C px 14 5.801664 1 N s
101 -5.755949 4 N s 46 -3.945652 2 C pz
120 3.590999 5 H s 150 -3.606359 8 H s
15 0.926884 1 N px 104 -0.889910 4 N pz
73 -0.769716 3 O px 129 -0.711398 6 H s
Vector 26 Occ=0.000000D+00 E= 1.155279D-01
MO Center= -6.9D-01, 1.5D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.328717 2 C s 119 -1.821159 5 H s
149 -1.826362 8 H s 43 1.538167 2 C s
72 -1.354929 3 O s 10 1.202164 1 N s
97 1.200362 4 N s 102 1.169299 4 N px
130 1.015707 6 H s 140 1.011811 7 H s
Vector 27 Occ=0.000000D+00 E= 1.233448D-01
MO Center= -2.7D-01, 8.5D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.061852 4 N s 14 2.995719 1 N s
43 -1.977457 2 C s 39 -1.556211 2 C s
103 -1.456754 4 N py 16 1.434555 1 N py
46 1.105295 2 C pz 139 -0.773403 7 H s
129 -0.765799 6 H s 120 -0.702499 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335399D-01
MO Center= -4.8D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.793047 2 C px 17 2.636804 1 N pz
104 -2.061903 4 N pz 46 -1.751463 2 C pz
102 -1.756283 4 N px 130 1.532230 6 H s
140 -1.508532 7 H s 129 1.415470 6 H s
139 -1.404029 7 H s 149 1.074768 8 H s
Vector 29 Occ=0.000000D+00 E= 1.356851D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.941885 2 C s 39 2.546009 2 C s
15 -1.984669 1 N px 104 -1.922608 4 N pz
14 1.878983 1 N s 101 1.861329 4 N s
150 -1.721626 8 H s 120 -1.698013 5 H s
46 1.159693 2 C pz 97 -1.129365 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473741D-01
MO Center= -5.4D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.945115 4 N px 17 -2.196041 1 N pz
15 2.133145 1 N px 130 1.992588 6 H s
140 -2.001974 7 H s 44 -1.780203 2 C px
101 1.715550 4 N s 14 -1.685802 1 N s
149 -1.152990 8 H s 119 1.144225 5 H s
Vector 31 Occ=0.000000D+00 E= 1.570950D-01
MO Center= -3.3D-01, 9.1D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.236193 5 H s 150 2.224786 8 H s
130 -2.012790 6 H s 140 -1.978957 7 H s
72 1.286334 3 O s 17 -1.083518 1 N pz
104 -1.055360 4 N pz 119 -0.936620 5 H s
149 -0.929245 8 H s 97 0.878451 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728047D-01
MO Center= -3.7D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.974190 6 H s 140 2.976639 7 H s
150 -2.778719 8 H s 120 2.763767 5 H s
102 1.562185 4 N px 17 -1.427038 1 N pz
101 -1.132135 4 N s 14 1.121415 1 N s
139 -0.959302 7 H s 129 0.937907 6 H s
Vector 33 Occ=0.000000D+00 E= 1.923028D-01
MO Center= -8.3D-02, 5.5D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.627048 1 N s 101 -5.624291 4 N s
139 3.629721 7 H s 129 -3.581790 6 H s
16 2.756558 1 N py 102 2.660098 4 N px
17 -2.524485 1 N pz 45 -2.397842 2 C py
103 2.378721 4 N py 140 1.374811 7 H s
Vector 34 Occ=0.000000D+00 E= 2.025789D-01
MO Center= -2.3D-01, 7.8D-02, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.360637 2 C s 17 -3.482594 1 N pz
129 -3.265774 6 H s 139 -3.189497 7 H s
104 -2.760921 4 N pz 102 -2.502481 4 N px
149 2.316755 8 H s 119 2.247595 5 H s
39 1.598059 2 C s 101 -1.527919 4 N s
Vector 35 Occ=0.000000D+00 E= 2.149210D-01
MO Center= -1.7D-01, 4.4D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.280350 5 H s 149 -4.211396 8 H s
102 3.301265 4 N px 17 -3.217286 1 N pz
14 -2.916722 1 N s 101 2.767159 4 N s
120 1.343310 5 H s 150 -1.336372 8 H s
15 1.062965 1 N px 97 1.039633 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414622D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.840303 2 C s 14 -13.231794 1 N s
101 -13.202576 4 N s 39 5.863049 2 C s
46 -3.284322 2 C pz 129 2.769390 6 H s
139 2.770413 7 H s 15 -2.165076 1 N px
44 -1.925706 2 C px 149 1.923879 8 H s
Vector 37 Occ=0.000000D+00 E= 2.490063D-01
MO Center= 1.0D-01, 1.8D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.109869 4 N s 14 10.055647 1 N s
44 5.133966 2 C px 15 4.484533 1 N px
104 -3.815024 4 N pz 46 -2.899178 2 C pz
102 2.391279 4 N px 120 2.317843 5 H s
150 -2.316828 8 H s 10 -2.192651 1 N s
Vector 38 Occ=0.000000D+00 E= 2.602174D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.440603 2 C s 72 -4.918670 3 O s
75 4.012651 3 O pz 43 3.506770 2 C s
46 -3.332687 2 C pz 17 2.481873 1 N pz
73 2.331013 3 O px 44 -1.883007 2 C px
102 1.830712 4 N px 104 1.800083 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836805D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626131 2 C py 74 -2.407336 3 O py
17 -1.611489 1 N pz 102 1.510053 4 N px
119 1.061145 5 H s 149 -1.048490 8 H s
101 -0.887176 4 N s 14 0.875805 1 N s
103 -0.847107 4 N py 140 0.808624 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899186D-01
MO Center= -1.9D-01, 6.6D-02, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.898240 1 N s 101 4.918414 4 N s
39 -4.745937 2 C s 46 1.758491 2 C pz
10 1.615482 1 N s 97 1.622469 4 N s
149 -1.421478 8 H s 119 -1.389191 5 H s
129 -1.319881 6 H s 139 -1.312232 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224461D-01
MO Center= 5.0D-01, -4.5D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.047560 1 N s 101 -10.661877 4 N s
44 8.237194 2 C px 46 -4.530938 2 C pz
73 -2.711325 3 O px 150 -2.522801 8 H s
120 2.471680 5 H s 40 2.307046 2 C px
119 -2.315187 5 H s 149 2.209591 8 H s
Vector 42 Occ=0.000000D+00 E= 3.234467D-01
MO Center= 3.8D-01, -4.8D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.244846 3 O s 101 -6.902020 4 N s
43 6.303565 2 C s 14 -6.250882 1 N s
46 -4.602031 2 C pz 44 -2.344754 2 C px
68 -1.899304 3 O s 104 -1.890032 4 N pz
149 1.861355 8 H s 130 -1.750047 6 H s
Vector 43 Occ=0.000000D+00 E= 3.881989D-01
MO Center= -4.9D-02, 4.1D-02, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.145118 4 N s 14 2.134185 1 N s
44 2.036514 2 C px 129 -1.285158 6 H s
139 1.274873 7 H s 46 -1.193863 2 C pz
40 -1.071857 2 C px 100 0.948803 4 N pz
130 0.897010 6 H s 140 -0.896983 7 H s
Vector 44 Occ=0.000000D+00 E= 4.211516D-01
MO Center= 6.3D-02, 2.1D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.194324 3 O s 42 -3.134078 2 C pz
119 -2.562448 5 H s 149 -2.552431 8 H s
46 -2.216251 2 C pz 14 -2.004154 1 N s
101 -1.989357 4 N s 129 1.979750 6 H s
139 1.966583 7 H s 40 -1.814107 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924835D-01
MO Center= -4.7D-01, 1.1D-01, -5.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.024665 6 H s 139 -2.868179 7 H s
44 2.380427 2 C px 15 2.038176 1 N px
40 1.975798 2 C px 104 -1.957523 4 N pz
119 1.534635 5 H s 149 -1.446972 8 H s
46 -1.268531 2 C pz 42 -1.209306 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938751D-01
MO Center= -1.7D-01, 6.6D-02, -5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.167370 2 C s 43 6.129823 2 C s
35 -3.864674 2 C s 101 -3.370759 4 N s
14 -3.302131 1 N s 72 -2.553936 3 O s
56 -2.131610 2 C dyy 58 -2.102930 2 C dzz
53 -2.011953 2 C dxx 104 -1.870114 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.398426D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.493288 2 C s 14 -9.295773 1 N s
101 -9.307464 4 N s 43 7.764760 2 C s
10 -4.644848 1 N s 97 -4.619583 4 N s
35 -4.443709 2 C s 149 3.295097 8 H s
119 3.274052 5 H s 42 -2.961189 2 C pz
center of mass
--------------
x = 0.03319850 y = 0.05568942 z = 0.06230026
moments of inertia (a.u.)
------------------
164.445678536032 -5.360098765016 5.338478766901
-5.360098765016 330.429769595534 19.252042420184
5.338478766901 19.252042420184 173.491247265085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.757624 -0.113286 -0.113286 -0.531051
1 0 1 0 0.131714 -0.965219 -0.965219 2.062153
1 0 0 1 -1.305517 -0.272368 -0.272368 -0.760781
2 2 0 0 -14.649184 -57.932030 -57.932030 101.214875
2 1 1 0 -1.512760 -1.468400 -1.468400 1.424040
2 1 0 1 -2.625947 2.306119 2.306119 -7.238186
2 0 2 0 -19.482301 -10.900412 -10.900412 2.318522
2 0 1 1 0.723097 5.269355 5.269355 -9.815612
2 0 0 2 -17.347554 -54.488440 -54.488440 91.629326
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490681 -0.098539 0.057530 0.000113 0.000227 -0.000071
2 C 0.117660 0.040498 0.208814 0.000098 -0.000051 0.000405
3 O 1.263631 -0.164962 2.189414 0.000071 -0.000042 0.000113
4 N 1.311146 0.434207 -2.087298 0.000282 -0.000006 0.000257
5 H -3.355401 0.048523 1.745596 -0.000157 0.000068 0.000135
6 H -3.362768 0.811978 -1.366964 -0.000105 -0.000298 -0.000255
7 H 0.445428 -0.175397 -3.668840 -0.000256 0.000155 -0.000455
8 H 3.183428 0.104080 -2.030394 -0.000046 -0.000054 -0.000130
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.02 |
----------------------------------------
| WALL | 0.04 | 33.02 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 44 -225.35935280 -3.2D-06 0.00045 0.00020 0.00111 0.00303 5080.9
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 5076.9
Time prior to 1st pass: 5076.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593535301 -3.49D+02 1.71D-05 1.00D-05 5088.1
d= 0,ls=0.0,diis 2 -225.3593548986 -1.37D-06 3.39D-06 1.87D-07 5099.1
d= 0,ls=0.0,diis 3 -225.3593549099 -1.13D-08 1.69D-06 1.43D-07 5110.2
Total DFT energy = -225.359354909887
One electron energy = -551.312750315753
Coulomb energy = 231.621003145012
Exchange-Corr. energy = -29.384101098042
Nuclear repulsion energy = 123.716493358895
Numeric. integr. density = 31.999997394342
Total iterative time = 33.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030696D+01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055577D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406136 3 O s 35 0.272494 2 C s
68 0.253835 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307374D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298129 1 N s 93 0.297599 4 N s
64 -0.278844 3 O s 68 -0.196060 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910949D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357825 1 N s 93 -0.358247 4 N s
10 0.181571 1 N s 97 -0.181568 4 N s
Vector 8 Occ=2.000000D+00 E=-6.218966D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319794 2 C s 7 0.193038 1 N px
Vector 9 Occ=2.000000D+00 E=-5.590225D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209949 4 N pz 36 0.172993 2 C px
7 -0.158143 1 N px 128 0.154532 6 H s
138 -0.152375 7 H s
Vector 10 Occ=2.000000D+00 E=-5.461742D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205665 1 N pz 94 0.168775 4 N px
Vector 11 Occ=2.000000D+00 E=-4.780822D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236964 4 N px 9 -0.182084 1 N pz
118 -0.173890 5 H s 148 0.174302 8 H s
90 0.164635 4 N px 7 0.155630 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353603D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247158 2 C py 66 0.194610 3 O py
33 0.166393 2 C py 70 0.160405 3 O py
95 0.158758 4 N py 8 0.151610 1 N py
Vector 13 Occ=2.000000D+00 E=-4.261115D-01
MO Center= 5.6D-01, -6.8D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310197 3 O s 67 0.284852 3 O pz
64 0.227508 3 O s 63 0.203951 3 O pz
38 -0.189284 2 C pz 71 0.183926 3 O pz
65 0.165332 3 O px
Vector 14 Occ=2.000000D+00 E=-2.918390D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300998 4 N py 99 0.274653 4 N py
8 -0.270793 1 N py 12 -0.245610 1 N py
91 0.204162 4 N py 4 -0.183570 1 N py
Vector 15 Occ=2.000000D+00 E=-2.904272D-01
MO Center= 2.1D-01, -3.9D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298427 3 O py 70 0.260218 3 O py
62 0.204057 3 O py 8 -0.175028 1 N py
65 0.169044 3 O px 12 -0.156486 1 N py
69 0.152690 3 O px
Vector 16 Occ=2.000000D+00 E=-2.707926D-01
MO Center= 4.0D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308891 3 O px 69 0.276382 3 O px
61 0.213524 3 O px 67 -0.191586 3 O pz
71 -0.171409 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.475955D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838714 6 H s 140 -0.839188 7 H s
43 0.833822 2 C s 14 0.399050 1 N s
101 0.399764 4 N s 120 -0.336340 5 H s
150 -0.335051 8 H s 10 0.290271 1 N s
97 0.289518 4 N s 129 -0.256953 6 H s
Vector 18 Occ=0.000000D+00 E= 2.038993D-03
MO Center= -5.5D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.115859 6 H s 140 -1.117718 7 H s
120 1.103457 5 H s 150 -1.101461 8 H s
44 1.022559 2 C px 46 -0.586731 2 C pz
15 0.465952 1 N px 104 -0.404057 4 N pz
129 0.265042 6 H s 139 -0.265753 7 H s
Vector 19 Occ=0.000000D+00 E= 2.204386D-02
MO Center= -2.9D-01, 8.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.640746 5 H s 150 1.638353 8 H s
130 -1.482987 6 H s 140 -1.474924 7 H s
43 1.176638 2 C s 14 -0.748204 1 N s
101 -0.748582 4 N s 17 -0.514455 1 N pz
39 0.488107 2 C s 104 -0.452162 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.939833D-02
MO Center= -1.3D-02, 3.5D-02, -1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.368609 5 H s 150 -1.367545 8 H s
130 -0.915309 6 H s 140 0.913386 7 H s
41 0.534680 2 C py 17 -0.509716 1 N pz
14 0.459368 1 N s 101 -0.456956 4 N s
129 -0.421841 6 H s 139 0.421283 7 H s
Vector 21 Occ=0.000000D+00 E= 4.557274D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.498585 6 H s 140 -2.505456 7 H s
120 -1.782746 5 H s 150 1.789876 8 H s
102 -0.709761 4 N px 17 0.652560 1 N pz
14 -0.577541 1 N s 101 0.576006 4 N s
119 -0.366016 5 H s 149 0.364982 8 H s
Vector 22 Occ=0.000000D+00 E= 6.527145D-02
MO Center= 7.2D-02, 1.0D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.961427 2 C s 14 -2.373335 1 N s
72 -2.369601 3 O s 101 -2.373075 4 N s
120 -1.157386 5 H s 150 -1.153516 8 H s
39 0.909098 2 C s 140 -0.531023 7 H s
10 0.527853 1 N s 97 0.527949 4 N s
Vector 23 Occ=0.000000D+00 E= 6.920525D-02
MO Center= 2.4D-02, 3.9D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.987291 2 C py 104 -0.624459 4 N pz
15 0.595950 1 N px 150 -0.598411 8 H s
120 0.589375 5 H s 74 -0.510634 3 O py
16 -0.474309 1 N py 101 -0.454353 4 N s
14 0.428687 1 N s 44 0.412476 2 C px
Vector 24 Occ=0.000000D+00 E= 8.859016D-02
MO Center= 3.5D-01, -3.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.218219 2 C s 46 -4.716352 2 C pz
14 -3.773980 1 N s 101 -3.780022 4 N s
44 -2.719628 2 C px 72 1.977373 3 O s
130 -1.907787 6 H s 140 -1.912862 7 H s
102 1.257012 4 N px 15 -1.095504 1 N px
Vector 25 Occ=0.000000D+00 E= 1.133729D-01
MO Center= 1.3D-01, 7.9D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.953918 2 C px 14 5.802329 1 N s
101 -5.754096 4 N s 46 -3.940499 2 C pz
150 -3.606266 8 H s 120 3.583354 5 H s
15 0.922397 1 N px 104 -0.886061 4 N pz
73 -0.768550 3 O px 129 -0.720708 6 H s
Vector 26 Occ=0.000000D+00 E= 1.155381D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.322656 2 C s 149 -1.831952 8 H s
119 -1.819865 5 H s 43 1.535388 2 C s
72 -1.357466 3 O s 10 1.201887 1 N s
97 1.199038 4 N s 102 1.171522 4 N px
130 1.021602 6 H s 140 1.010274 7 H s
Vector 27 Occ=0.000000D+00 E= 1.232949D-01
MO Center= -2.6D-01, 8.4D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.061381 4 N s 14 3.000586 1 N s
43 -1.980065 2 C s 39 -1.564869 2 C s
103 -1.456180 4 N py 16 1.433215 1 N py
46 1.100864 2 C pz 139 -0.769297 7 H s
129 -0.762141 6 H s 120 -0.699559 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335074D-01
MO Center= -4.8D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.811714 2 C px 17 2.630330 1 N pz
104 -2.066825 4 N pz 46 -1.759896 2 C pz
102 -1.745468 4 N px 130 1.533566 6 H s
140 -1.509311 7 H s 129 1.410358 6 H s
139 -1.403161 7 H s 149 1.066089 8 H s
Vector 29 Occ=0.000000D+00 E= 1.357185D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.947780 2 C s 39 2.553022 2 C s
15 -1.986047 1 N px 104 -1.919570 4 N pz
14 1.872458 1 N s 101 1.853937 4 N s
150 -1.721199 8 H s 120 -1.698089 5 H s
46 1.157520 2 C pz 97 -1.127248 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473700D-01
MO Center= -5.3D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.950158 4 N px 17 -2.204932 1 N pz
15 2.128901 1 N px 130 1.990327 6 H s
140 -1.996428 7 H s 44 -1.790111 2 C px
101 1.717265 4 N s 14 -1.687782 1 N s
119 1.151375 5 H s 149 -1.152562 8 H s
Vector 31 Occ=0.000000D+00 E= 1.571189D-01
MO Center= -3.3D-01, 9.0D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.238970 5 H s 150 2.220642 8 H s
130 -2.005083 6 H s 140 -1.983350 7 H s
72 1.282893 3 O s 17 -1.081731 1 N pz
104 -1.056330 4 N pz 119 -0.936478 5 H s
149 -0.936620 8 H s 97 0.877634 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727732D-01
MO Center= -3.7D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.963512 6 H s 140 2.969765 7 H s
150 -2.782241 8 H s 120 2.766484 5 H s
102 1.562857 4 N px 17 -1.418426 1 N pz
101 -1.123556 4 N s 14 1.109431 1 N s
139 -0.967129 7 H s 129 0.948875 6 H s
Vector 33 Occ=0.000000D+00 E= 1.922368D-01
MO Center= -8.3D-02, 5.3D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.619881 1 N s 101 -5.621415 4 N s
139 3.616835 7 H s 129 -3.575160 6 H s
16 2.764194 1 N py 102 2.649062 4 N px
17 -2.522120 1 N pz 45 -2.402842 2 C py
103 2.386294 4 N py 140 1.374553 7 H s
Vector 34 Occ=0.000000D+00 E= 2.024623D-01
MO Center= -2.2D-01, 8.2D-02, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.372292 2 C s 17 -3.470458 1 N pz
129 -3.257908 6 H s 139 -3.196836 7 H s
104 -2.762756 4 N pz 102 -2.513647 4 N px
149 2.323098 8 H s 119 2.235505 5 H s
39 1.586315 2 C s 101 -1.521409 4 N s
Vector 35 Occ=0.000000D+00 E= 2.150152D-01
MO Center= -1.7D-01, 4.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.289894 5 H s 149 -4.208107 8 H s
102 3.291071 4 N px 17 -3.226099 1 N pz
14 -2.948906 1 N s 101 2.797259 4 N s
120 1.338192 5 H s 150 -1.329984 8 H s
15 1.049706 1 N px 97 1.035936 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414785D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.842593 2 C s 14 -13.216588 1 N s
101 -13.212036 4 N s 39 5.873323 2 C s
46 -3.287327 2 C pz 129 2.767416 6 H s
139 2.773704 7 H s 15 -2.159553 1 N px
44 -1.920692 2 C px 149 1.922979 8 H s
Vector 37 Occ=0.000000D+00 E= 2.490091D-01
MO Center= 9.9D-02, 1.7D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.067528 1 N s 101 -10.098213 4 N s
44 5.137298 2 C px 15 4.490830 1 N px
104 -3.808647 4 N pz 46 -2.899997 2 C pz
102 2.405154 4 N px 120 2.323419 5 H s
150 -2.321698 8 H s 10 -2.194131 1 N s
Vector 38 Occ=0.000000D+00 E= 2.601289D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.438130 2 C s 72 -4.919415 3 O s
75 4.012219 3 O pz 43 3.463215 2 C s
46 -3.314971 2 C pz 17 2.470856 1 N pz
73 2.330150 3 O px 44 -1.878717 2 C px
102 1.817270 4 N px 104 1.801760 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836806D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626233 2 C py 74 -2.407201 3 O py
17 -1.612364 1 N pz 102 1.512788 4 N px
119 1.060916 5 H s 149 -1.049414 8 H s
14 0.888702 1 N s 101 -0.892316 4 N s
103 -0.845216 4 N py 140 0.810103 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899168D-01
MO Center= -1.9D-01, 6.7D-02, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.913456 4 N s 14 4.888596 1 N s
39 -4.740718 2 C s 46 1.746342 2 C pz
10 1.617661 1 N s 97 1.624308 4 N s
149 -1.419354 8 H s 119 -1.389361 5 H s
129 -1.317526 6 H s 139 -1.313127 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224292D-01
MO Center= 4.9D-01, -4.7D-02, 8.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.977697 1 N s 101 -10.735222 4 N s
44 8.211751 2 C px 46 -4.581209 2 C pz
73 -2.717505 3 O px 150 -2.511930 8 H s
120 2.478176 5 H s 40 2.303077 2 C px
119 -2.300932 5 H s 149 2.234894 8 H s
Vector 42 Occ=0.000000D+00 E= 3.234059D-01
MO Center= 3.9D-01, -4.6D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.240226 3 O s 101 -6.806032 4 N s
14 -6.396492 1 N s 43 6.329216 2 C s
46 -4.566097 2 C pz 44 -2.443809 2 C px
68 -1.900512 3 O s 104 -1.873775 4 N pz
149 1.835733 8 H s 119 1.767256 5 H s
Vector 43 Occ=0.000000D+00 E= 3.881803D-01
MO Center= -4.9D-02, 4.1D-02, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.144490 4 N s 14 2.124430 1 N s
44 2.035739 2 C px 129 -1.274816 6 H s
139 1.269060 7 H s 46 -1.198554 2 C pz
40 -1.071971 2 C px 100 0.947935 4 N pz
130 0.896480 6 H s 140 -0.898358 7 H s
Vector 44 Occ=0.000000D+00 E= 4.211739D-01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.192880 3 O s 42 -3.131842 2 C pz
119 -2.562754 5 H s 149 -2.552069 8 H s
46 -2.212235 2 C pz 14 -1.996173 1 N s
101 -1.985274 4 N s 129 1.978368 6 H s
139 1.963592 7 H s 40 -1.810619 2 C px
Vector 45 Occ=0.000000D+00 E= 4.923845D-01
MO Center= -5.2D-01, 1.2D-01, -5.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.061026 6 H s 139 -2.822811 7 H s
44 2.391168 2 C px 15 2.083616 1 N px
40 1.978963 2 C px 104 -1.901181 4 N pz
119 1.540414 5 H s 149 -1.425052 8 H s
46 -1.248405 2 C pz 42 -1.195338 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938155D-01
MO Center= -1.2D-01, 5.9D-02, -5.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.143105 2 C s 43 6.132106 2 C s
35 -3.860060 2 C s 101 -3.393532 4 N s
14 -3.298315 1 N s 72 -2.531001 3 O s
56 -2.128862 2 C dyy 58 -2.098632 2 C dzz
53 -2.011314 2 C dxx 104 -1.931226 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.397551D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.469063 2 C s 14 -9.278118 1 N s
101 -9.305032 4 N s 43 7.748899 2 C s
10 -4.646799 1 N s 97 -4.616711 4 N s
35 -4.437433 2 C s 149 3.300321 8 H s
119 3.273041 5 H s 42 -2.958340 2 C pz
center of mass
--------------
x = 0.03306844 y = 0.05576533 z = 0.06212905
moments of inertia (a.u.)
------------------
164.454976559790 -5.376557789330 5.347093896102
-5.376557789330 330.419895205510 19.248572514773
5.347093896102 19.248572514773 173.489641225339
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.756960 -0.111148 -0.111148 -0.534664
1 0 1 0 0.131455 -0.966405 -0.966405 2.064266
1 0 0 1 -1.304571 -0.269526 -0.269526 -0.765519
2 2 0 0 -14.650636 -57.929523 -57.929523 101.208410
2 1 1 0 -1.512629 -1.472045 -1.472045 1.431461
2 1 0 1 -2.628041 2.307565 2.307565 -7.243171
2 0 2 0 -19.479018 -10.902984 -10.902984 2.326949
2 0 1 1 0.723026 5.268442 5.268442 -9.813859
2 0 0 2 -17.352019 -54.488788 -54.488788 91.625557
Line search:
step= 1.00 grad=-2.9D-06 hess= 7.6D-07 energy= -225.359355 mode=accept
new step= 1.00 predicted energy= -225.359355
--------
Step 45
--------
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 -1.31806412 -0.05228989 0.03043455
2 C 6.0000 0.06221975 0.02152063 0.11034972
3 O 8.0000 0.66859377 -0.08715242 1.15849692
4 N 7.0000 0.69370456 0.22986380 -1.10472809
5 H 1.0000 -1.77546002 0.02442394 0.92354127
6 H 1.0000 -1.77947489 0.43172096 -0.72308423
7 H 1.0000 0.23586798 -0.09464956 -1.94121500
8 H 1.0000 1.68458321 0.05594530 -1.07435640
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7164933589
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5346638673 2.0642656198 -0.7655193093
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 5110.8
Time prior to 1st pass: 5110.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593549227 -3.49D+02 1.33D-06 2.69D-08 5121.8
d= 0,ls=0.0,diis 2 -225.3593549161 6.59D-09 9.07D-07 9.91D-08 5133.0
Total DFT energy = -225.359354916098
One electron energy = -551.313288754363
Coulomb energy = 231.621573701862
Exchange-Corr. energy = -29.384133222493
Nuclear repulsion energy = 123.716493358895
Numeric. integr. density = 31.999997394670
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030695D+01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055567D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406124 3 O s 35 0.272498 2 C s
68 0.253828 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307319D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298198 1 N s 93 0.297523 4 N s
64 -0.278856 3 O s 68 -0.196068 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910934D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357768 1 N s 93 -0.358305 4 N s
10 0.181542 1 N s 97 -0.181597 4 N s
Vector 8 Occ=2.000000D+00 E=-6.218943D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319788 2 C s 7 0.193056 1 N px
Vector 9 Occ=2.000000D+00 E=-5.590183D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209907 4 N pz 36 0.172983 2 C px
7 -0.158144 1 N px 128 0.154579 6 H s
138 -0.152328 7 H s
Vector 10 Occ=2.000000D+00 E=-5.461716D-01
MO Center= -2.6D-01, 8.0D-02, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205634 1 N pz 94 0.168763 4 N px
Vector 11 Occ=2.000000D+00 E=-4.780818D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236982 4 N px 9 -0.182066 1 N pz
118 -0.173875 5 H s 148 0.174318 8 H s
90 0.164648 4 N px 7 0.155625 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353551D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247156 2 C py 66 0.194600 3 O py
33 0.166391 2 C py 70 0.160398 3 O py
95 0.158750 4 N py 8 0.151631 1 N py
Vector 13 Occ=2.000000D+00 E=-4.261009D-01
MO Center= 5.6D-01, -6.8D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310201 3 O s 67 0.284851 3 O pz
64 0.227509 3 O s 63 0.203950 3 O pz
38 -0.189285 2 C pz 71 0.183927 3 O pz
65 0.165333 3 O px
Vector 14 Occ=2.000000D+00 E=-2.918380D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300414 4 N py 99 0.274109 4 N py
8 -0.271545 1 N py 12 -0.246280 1 N py
91 0.203762 4 N py 4 -0.184085 1 N py
Vector 15 Occ=2.000000D+00 E=-2.904201D-01
MO Center= 2.2D-01, -3.8D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298514 3 O py 70 0.260292 3 O py
62 0.204116 3 O py 8 -0.173894 1 N py
65 0.169119 3 O px 12 -0.155457 1 N py
69 0.152778 3 O px
Vector 16 Occ=2.000000D+00 E=-2.707832D-01
MO Center= 4.0D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308902 3 O px 69 0.276395 3 O px
61 0.213532 3 O px 67 -0.191597 3 O pz
71 -0.171422 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.475861D-02
MO Center= -8.8D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838735 6 H s 140 -0.839157 7 H s
43 0.833842 2 C s 14 0.399048 1 N s
101 0.399764 4 N s 120 -0.336403 5 H s
150 -0.335025 8 H s 10 0.290283 1 N s
97 0.289503 4 N s 129 -0.256946 6 H s
Vector 18 Occ=0.000000D+00 E= 2.039989D-03
MO Center= -5.5D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.115729 6 H s 140 -1.117781 7 H s
120 1.103577 5 H s 150 -1.101490 8 H s
44 1.022580 2 C px 46 -0.586780 2 C pz
15 0.465932 1 N px 104 -0.404075 4 N pz
129 0.264996 6 H s 139 -0.265748 7 H s
Vector 19 Occ=0.000000D+00 E= 2.204407D-02
MO Center= -2.9D-01, 8.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.640885 5 H s 150 1.638223 8 H s
130 -1.483226 6 H s 140 -1.474718 7 H s
43 1.176632 2 C s 14 -0.748165 1 N s
101 -0.748635 4 N s 17 -0.514512 1 N pz
39 0.488106 2 C s 104 -0.452114 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.940178D-02
MO Center= -1.3D-02, 3.5D-02, -1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.368561 5 H s 150 -1.367859 8 H s
130 -0.915507 6 H s 140 0.913888 7 H s
41 0.534650 2 C py 17 -0.509725 1 N pz
14 0.459533 1 N s 101 -0.456948 4 N s
129 -0.421864 6 H s 139 0.421358 7 H s
Vector 21 Occ=0.000000D+00 E= 4.557440D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.498427 6 H s 140 -2.505430 7 H s
120 -1.782530 5 H s 150 1.789799 8 H s
102 -0.709730 4 N px 17 0.652477 1 N pz
14 -0.577492 1 N s 101 0.575918 4 N s
119 -0.366037 5 H s 149 0.364980 8 H s
Vector 22 Occ=0.000000D+00 E= 6.527221D-02
MO Center= 7.2D-02, 1.0D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.961472 2 C s 14 -2.373409 1 N s
72 -2.369620 3 O s 101 -2.373068 4 N s
120 -1.157414 5 H s 150 -1.153467 8 H s
39 0.909103 2 C s 140 -0.531049 7 H s
10 0.527849 1 N s 97 0.527974 4 N s
Vector 23 Occ=0.000000D+00 E= 6.920632D-02
MO Center= 2.4D-02, 3.9D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.987292 2 C py 104 -0.624468 4 N pz
15 0.595949 1 N px 150 -0.598512 8 H s
120 0.589273 5 H s 74 -0.510655 3 O py
16 -0.474294 1 N py 101 -0.454436 4 N s
14 0.428611 1 N s 44 0.412546 2 C px
Vector 24 Occ=0.000000D+00 E= 8.859096D-02
MO Center= 3.5D-01, -3.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.218256 2 C s 46 -4.716364 2 C pz
14 -3.773947 1 N s 101 -3.780108 4 N s
44 -2.719632 2 C px 72 1.977391 3 O s
130 -1.907808 6 H s 140 -1.912842 7 H s
102 1.257014 4 N px 15 -1.095517 1 N px
Vector 25 Occ=0.000000D+00 E= 1.133736D-01
MO Center= 1.3D-01, 8.0D-03, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.953917 2 C px 14 5.802454 1 N s
101 -5.753984 4 N s 46 -3.940524 2 C pz
150 -3.606479 8 H s 120 3.583186 5 H s
15 0.922128 1 N px 104 -0.886137 4 N pz
73 -0.768483 3 O px 129 -0.721048 6 H s
Vector 26 Occ=0.000000D+00 E= 1.155393D-01
MO Center= -6.8D-01, 1.5D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.322675 2 C s 149 -1.832068 8 H s
119 -1.819754 5 H s 43 1.535422 2 C s
72 -1.357419 3 O s 10 1.201957 1 N s
97 1.198987 4 N s 102 1.171434 4 N px
130 1.021670 6 H s 140 1.010097 7 H s
Vector 27 Occ=0.000000D+00 E= 1.232953D-01
MO Center= -2.6D-01, 8.4D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.061088 4 N s 14 3.000689 1 N s
43 -1.979980 2 C s 39 -1.564863 2 C s
103 -1.456084 4 N py 16 1.433300 1 N py
46 1.100618 2 C pz 139 -0.769324 7 H s
129 -0.762141 6 H s 120 -0.699426 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335079D-01
MO Center= -4.8D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.811358 2 C px 17 2.630440 1 N pz
104 -2.066187 4 N pz 46 -1.760362 2 C pz
102 -1.745619 4 N px 130 1.533771 6 H s
140 -1.509146 7 H s 129 1.410575 6 H s
139 -1.402941 7 H s 149 1.066258 8 H s
Vector 29 Occ=0.000000D+00 E= 1.357192D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.947711 2 C s 39 2.552963 2 C s
15 -1.985915 1 N px 104 -1.920166 4 N pz
14 1.872902 1 N s 101 1.853720 4 N s
150 -1.721468 8 H s 120 -1.697969 5 H s
46 1.156945 2 C pz 97 -1.127460 4 N s
Vector 30 Occ=0.000000D+00 E= 1.473704D-01
MO Center= -5.3D-01, 1.3D-01, -9.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.950216 4 N px 17 -2.205192 1 N pz
15 2.128718 1 N px 130 1.989885 6 H s
140 -1.996568 7 H s 44 -1.790024 2 C px
101 1.717334 4 N s 14 -1.687494 1 N s
119 1.151265 5 H s 149 -1.152668 8 H s
Vector 31 Occ=0.000000D+00 E= 1.571190D-01
MO Center= -3.4D-01, 9.0D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.239260 5 H s 150 2.220286 8 H s
130 -2.005854 6 H s 140 -1.982679 7 H s
72 1.282927 3 O s 17 -1.081753 1 N pz
104 -1.056248 4 N pz 119 -0.936700 5 H s
149 -0.936333 8 H s 97 0.877782 4 N s
Vector 32 Occ=0.000000D+00 E= 1.727741D-01
MO Center= -3.7D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.963287 6 H s 140 2.970212 7 H s
150 -2.782516 8 H s 120 2.766021 5 H s
102 1.562882 4 N px 17 -1.418131 1 N pz
101 -1.123495 4 N s 14 1.109670 1 N s
139 -0.967054 7 H s 129 0.948871 6 H s
Vector 33 Occ=0.000000D+00 E= 1.922376D-01
MO Center= -8.3D-02, 5.3D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.619640 1 N s 101 -5.621495 4 N s
139 3.616671 7 H s 129 -3.575378 6 H s
16 2.764213 1 N py 102 2.648912 4 N px
17 -2.522390 1 N pz 45 -2.402863 2 C py
103 2.386319 4 N py 140 1.374391 7 H s
Vector 34 Occ=0.000000D+00 E= 2.024633D-01
MO Center= -2.2D-01, 8.2D-02, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.372258 2 C s 17 -3.470459 1 N pz
129 -3.257629 6 H s 139 -3.197156 7 H s
104 -2.762783 4 N pz 102 -2.513676 4 N px
149 2.322921 8 H s 119 2.235752 5 H s
39 1.586316 2 C s 101 -1.520812 4 N s
Vector 35 Occ=0.000000D+00 E= 2.150154D-01
MO Center= -1.7D-01, 4.2D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.289761 5 H s 149 -4.208233 8 H s
102 3.291220 4 N px 17 -3.225877 1 N pz
14 -2.949389 1 N s 101 2.797076 4 N s
120 1.338185 5 H s 150 -1.330013 8 H s
15 1.049650 1 N px 97 1.035972 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414795D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.842639 2 C s 14 -13.217646 1 N s
101 -13.211156 4 N s 39 5.873415 2 C s
46 -3.287026 2 C pz 129 2.767399 6 H s
139 2.773743 7 H s 15 -2.160012 1 N px
44 -1.921303 2 C px 149 1.923142 8 H s
Vector 37 Occ=0.000000D+00 E= 2.490096D-01
MO Center= 1.0D-01, 1.7D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.066446 1 N s 101 -10.099431 4 N s
44 5.137201 2 C px 15 4.490613 1 N px
104 -3.808839 4 N pz 46 -2.900259 2 C pz
102 2.405288 4 N px 120 2.323387 5 H s
150 -2.321796 8 H s 10 -2.194007 1 N s
Vector 38 Occ=0.000000D+00 E= 2.601302D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.438204 2 C s 72 -4.919432 3 O s
75 4.012229 3 O pz 43 3.463221 2 C s
46 -3.314989 2 C pz 17 2.470831 1 N pz
73 2.330161 3 O px 44 -1.878703 2 C px
102 1.817286 4 N px 104 1.801743 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836826D-01
MO Center= 5.8D-01, -7.3D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626220 2 C py 74 -2.407207 3 O py
17 -1.612331 1 N pz 102 1.512775 4 N px
119 1.060882 5 H s 149 -1.049389 8 H s
14 0.888593 1 N s 101 -0.892349 4 N s
103 -0.845210 4 N py 140 0.810103 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899196D-01
MO Center= -1.9D-01, 6.7D-02, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.888869 1 N s 101 4.912865 4 N s
39 -4.740663 2 C s 46 1.746081 2 C pz
10 1.617795 1 N s 97 1.624275 4 N s
149 -1.419137 8 H s 119 -1.389440 5 H s
129 -1.317562 6 H s 139 -1.313122 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224307D-01
MO Center= 4.9D-01, -4.7D-02, 8.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.974059 1 N s 101 -10.739030 4 N s
44 8.210443 2 C px 46 -4.583628 2 C pz
73 -2.717811 3 O px 150 -2.511478 8 H s
120 2.478650 5 H s 40 2.302881 2 C px
119 -2.299934 5 H s 149 2.235926 8 H s
Vector 42 Occ=0.000000D+00 E= 3.234078D-01
MO Center= 3.9D-01, -4.6D-02, 7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.240349 3 O s 101 -6.800700 4 N s
14 -6.401964 1 N s 43 6.329212 2 C s
46 -4.563812 2 C pz 44 -2.447927 2 C px
68 -1.900549 3 O s 104 -1.873283 4 N pz
149 1.834633 8 H s 119 1.768384 5 H s
Vector 43 Occ=0.000000D+00 E= 3.881850D-01
MO Center= -4.9D-02, 4.1D-02, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.144146 4 N s 14 2.124464 1 N s
44 2.035711 2 C px 129 -1.274847 6 H s
139 1.268966 7 H s 46 -1.198416 2 C pz
40 -1.071928 2 C px 100 0.947999 4 N pz
130 0.896497 6 H s 140 -0.898344 7 H s
Vector 44 Occ=0.000000D+00 E= 4.211770D-01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.192794 3 O s 42 -3.131810 2 C pz
119 -2.562852 5 H s 149 -2.552086 8 H s
46 -2.212240 2 C pz 14 -1.996004 1 N s
101 -1.985308 4 N s 129 1.978297 6 H s
139 1.963598 7 H s 40 -1.810639 2 C px
Vector 45 Occ=0.000000D+00 E= 4.923860D-01
MO Center= -5.2D-01, 1.2D-01, -5.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.062331 6 H s 139 -2.820954 7 H s
44 2.391381 2 C px 15 2.085578 1 N px
40 1.978929 2 C px 104 -1.898994 4 N pz
119 1.541015 5 H s 149 -1.424281 8 H s
46 -1.247489 2 C pz 42 -1.195000 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938175D-01
MO Center= -1.1D-01, 5.8D-02, -5.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.141950 2 C s 43 6.131522 2 C s
35 -3.859736 2 C s 101 -3.393786 4 N s
14 -3.297414 1 N s 72 -2.530906 3 O s
56 -2.128697 2 C dyy 58 -2.098371 2 C dzz
53 -2.011221 2 C dxx 104 -1.933381 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.397567D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.469014 2 C s 14 -9.278301 1 N s
101 -9.304794 4 N s 43 7.748871 2 C s
10 -4.646928 1 N s 97 -4.616633 4 N s
35 -4.437437 2 C s 149 3.300213 8 H s
119 3.273167 5 H s 42 -2.958330 2 C pz
center of mass
--------------
x = 0.03306844 y = 0.05576533 z = 0.06212905
moments of inertia (a.u.)
------------------
164.454976559790 -5.376557789330 5.347093896102
-5.376557789330 330.419895205510 19.248572514773
5.347093896102 19.248572514773 173.489641225339
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.756864 -0.111100 -0.111100 -0.534664
1 0 1 0 0.131495 -0.966385 -0.966385 2.064266
1 0 0 1 -1.304556 -0.269518 -0.269518 -0.765519
2 2 0 0 -14.650851 -57.929631 -57.929631 101.208410
2 1 1 0 -1.512722 -1.472091 -1.472091 1.431461
2 1 0 1 -2.627892 2.307639 2.307639 -7.243171
2 0 2 0 -19.479093 -10.903021 -10.903021 2.326949
2 0 1 1 0.723014 5.268436 5.268436 -9.813859
2 0 0 2 -17.352070 -54.488813 -54.488813 91.625557
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490780 -0.098814 0.057513 0.000279 -0.000089 0.000802
2 C 0.117578 0.040668 0.208531 0.000079 -0.000023 0.000270
3 O 1.263459 -0.164694 2.189242 0.000050 -0.000046 0.000139
4 N 1.310912 0.434380 -2.087633 0.000385 0.000027 0.000364
5 H -3.355133 0.046155 1.745240 -0.000029 0.000021 -0.000136
6 H -3.362720 0.815834 -1.366431 -0.000380 0.000052 -0.000778
7 H 0.445726 -0.178862 -3.668364 -0.000315 0.000101 -0.000527
8 H 3.183401 0.105721 -2.030239 -0.000069 -0.000042 -0.000133
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.07 |
----------------------------------------
| WALL | 0.04 | 33.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 45 -225.35935492 -2.1D-06 0.00080 0.00031 0.00123 0.00386 5176.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 5172.7
Time prior to 1st pass: 5172.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593562203 -3.49D+02 9.44D-06 3.46D-06 5183.7
d= 0,ls=0.0,diis 2 -225.3593565801 -3.60D-07 2.56D-06 2.74D-07 5194.8
Total DFT energy = -225.359356580065
One electron energy = -551.319541433898
Coulomb energy = 231.625490144021
Exchange-Corr. energy = -29.384708619640
Nuclear repulsion energy = 123.719403329451
Numeric. integr. density = 31.999997367959
Total iterative time = 22.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030700D+01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055589D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406186 3 O s 35 0.272482 2 C s
68 0.253856 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307715D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298218 1 N s 93 0.297495 4 N s
64 -0.278746 3 O s 68 -0.196014 3 O s
Vector 7 Occ=2.000000D+00 E=-8.910968D-01
MO Center= -2.7D-01, 8.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357712 1 N s 93 -0.358307 4 N s
10 0.181531 1 N s 97 -0.181604 4 N s
Vector 8 Occ=2.000000D+00 E=-6.218697D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319939 2 C s 7 0.193127 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591164D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209735 4 N pz 36 0.172864 2 C px
7 -0.157929 1 N px 128 0.154791 6 H s
138 -0.152214 7 H s
Vector 10 Occ=2.000000D+00 E=-5.462067D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205467 1 N pz 94 0.169044 4 N px
Vector 11 Occ=2.000000D+00 E=-4.779800D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236873 4 N px 9 -0.181969 1 N pz
118 -0.173915 5 H s 148 0.174249 8 H s
90 0.164565 4 N px 7 0.155808 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353496D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247181 2 C py 66 0.194655 3 O py
33 0.166411 2 C py 70 0.160444 3 O py
95 0.158697 4 N py 8 0.151509 1 N py
Vector 13 Occ=2.000000D+00 E=-4.261539D-01
MO Center= 5.6D-01, -6.8D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310247 3 O s 67 0.284839 3 O pz
64 0.227551 3 O s 63 0.203943 3 O pz
38 -0.189316 2 C pz 71 0.183909 3 O pz
65 0.165347 3 O px
Vector 14 Occ=2.000000D+00 E=-2.918100D-01
MO Center= -2.3D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.301163 4 N py 99 0.274816 4 N py
8 -0.270453 1 N py 12 -0.245291 1 N py
91 0.204280 4 N py 4 -0.183347 1 N py
Vector 15 Occ=2.000000D+00 E=-2.904568D-01
MO Center= 2.1D-01, -4.0D-02, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298284 3 O py 70 0.260095 3 O py
62 0.203959 3 O py 8 -0.175421 1 N py
65 0.169194 3 O px 12 -0.156807 1 N py
69 0.152805 3 O px
Vector 16 Occ=2.000000D+00 E=-2.707995D-01
MO Center= 4.0D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308781 3 O px 69 0.276289 3 O px
61 0.213447 3 O px 67 -0.191541 3 O pz
71 -0.171371 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.470954D-02
MO Center= -8.7D-01, 1.8D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.839500 7 H s 43 0.834307 2 C s
130 -0.838354 6 H s 14 0.399072 1 N s
101 0.400053 4 N s 120 -0.337152 5 H s
150 -0.335918 8 H s 10 0.289982 1 N s
97 0.289436 4 N s 129 -0.256283 6 H s
Vector 18 Occ=0.000000D+00 E= 2.067994D-03
MO Center= -5.5D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.115035 6 H s 140 -1.117140 7 H s
120 1.105582 5 H s 150 -1.102274 8 H s
44 1.023416 2 C px 46 -0.587330 2 C pz
15 0.466327 1 N px 104 -0.404207 4 N pz
129 0.264460 6 H s 139 -0.265382 7 H s
Vector 19 Occ=0.000000D+00 E= 2.206449D-02
MO Center= -2.9D-01, 8.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.639207 5 H s 150 1.640001 8 H s
130 -1.485226 6 H s 140 -1.476859 7 H s
43 1.179449 2 C s 14 -0.748673 1 N s
101 -0.748272 4 N s 17 -0.514205 1 N pz
39 0.488104 2 C s 104 -0.452322 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.938813D-02
MO Center= -1.5D-02, 3.5D-02, -1.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.368228 5 H s 150 -1.365032 8 H s
130 -0.916875 6 H s 140 0.911477 7 H s
41 0.534947 2 C py 17 -0.509745 1 N pz
14 0.459186 1 N s 101 -0.457774 4 N s
129 -0.421938 6 H s 139 0.420970 7 H s
Vector 21 Occ=0.000000D+00 E= 4.557723D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.500410 6 H s 140 -2.506644 7 H s
120 -1.782296 5 H s 150 1.789044 8 H s
102 -0.709323 4 N px 17 0.652651 1 N pz
14 -0.577526 1 N s 101 0.574876 4 N s
119 -0.365785 5 H s 149 0.364618 8 H s
Vector 22 Occ=0.000000D+00 E= 6.527160D-02
MO Center= 7.2D-02, 1.3D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.960710 2 C s 14 -2.371295 1 N s
72 -2.370880 3 O s 101 -2.372610 4 N s
120 -1.157234 5 H s 150 -1.155016 8 H s
39 0.910432 2 C s 10 0.528175 1 N s
97 0.527955 4 N s 140 -0.529633 7 H s
Vector 23 Occ=0.000000D+00 E= 6.921320D-02
MO Center= 2.4D-02, 3.7D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.987561 2 C py 104 -0.623503 4 N pz
15 0.595864 1 N px 150 -0.597506 8 H s
120 0.590677 5 H s 74 -0.510498 3 O py
16 -0.474472 1 N py 101 -0.450335 4 N s
14 0.427353 1 N s 44 0.409395 2 C px
Vector 24 Occ=0.000000D+00 E= 8.859483D-02
MO Center= 3.5D-01, -3.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.222187 2 C s 46 -4.717234 2 C pz
14 -3.776479 1 N s 101 -3.781893 4 N s
44 -2.720618 2 C px 72 1.977294 3 O s
130 -1.910429 6 H s 140 -1.914881 7 H s
102 1.256375 4 N px 15 -1.095598 1 N px
Vector 25 Occ=0.000000D+00 E= 1.133901D-01
MO Center= 1.4D-01, 5.9D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.956627 2 C px 14 5.800710 1 N s
101 -5.761937 4 N s 46 -3.943353 2 C pz
120 3.591628 5 H s 150 -3.604803 8 H s
15 0.926303 1 N px 104 -0.885634 4 N pz
73 -0.770129 3 O px 129 -0.712417 6 H s
Vector 26 Occ=0.000000D+00 E= 1.156215D-01
MO Center= -6.9D-01, 1.5D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.329371 2 C s 119 -1.827305 5 H s
149 -1.832694 8 H s 43 1.538398 2 C s
72 -1.354318 3 O s 10 1.201313 1 N s
97 1.199952 4 N s 102 1.175433 4 N px
130 1.013962 6 H s 140 1.008975 7 H s
Vector 27 Occ=0.000000D+00 E= 1.232860D-01
MO Center= -2.6D-01, 8.4D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.064915 4 N s 14 3.005074 1 N s
43 -1.977234 2 C s 39 -1.562001 2 C s
103 -1.456494 4 N py 16 1.434089 1 N py
46 1.101919 2 C pz 139 -0.772321 7 H s
129 -0.765429 6 H s 120 -0.701468 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335238D-01
MO Center= -4.8D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.810524 2 C px 17 2.625983 1 N pz
104 -2.068508 4 N pz 46 -1.758853 2 C pz
102 -1.741923 4 N px 130 1.536145 6 H s
140 -1.513515 7 H s 129 1.411878 6 H s
139 -1.402787 7 H s 149 1.063635 8 H s
Vector 29 Occ=0.000000D+00 E= 1.357405D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.946946 2 C s 39 2.551326 2 C s
15 -1.985120 1 N px 104 -1.919034 4 N pz
14 1.871329 1 N s 101 1.853227 4 N s
150 -1.720055 8 H s 120 -1.697425 5 H s
46 1.157994 2 C pz 97 -1.128813 4 N s
Vector 30 Occ=0.000000D+00 E= 1.474118D-01
MO Center= -5.3D-01, 1.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.954925 4 N px 17 -2.208764 1 N pz
15 2.129660 1 N px 130 1.982384 6 H s
140 -1.990399 7 H s 44 -1.785316 2 C px
101 1.711617 4 N s 14 -1.682286 1 N s
149 -1.154217 8 H s 119 1.148300 5 H s
Vector 31 Occ=0.000000D+00 E= 1.571442D-01
MO Center= -3.3D-01, 9.1D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.238300 5 H s 150 2.224843 8 H s
130 -2.012260 6 H s 140 -1.985130 7 H s
72 1.285103 3 O s 17 -1.084717 1 N pz
104 -1.056489 4 N pz 119 -0.933048 5 H s
149 -0.929490 8 H s 97 0.874475 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728411D-01
MO Center= -3.7D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.973899 6 H s 140 2.976813 7 H s
120 2.760651 5 H s 150 -2.774441 8 H s
102 1.557445 4 N px 17 -1.420490 1 N pz
101 -1.135206 4 N s 14 1.122171 1 N s
139 -0.958810 7 H s 129 0.939194 6 H s
Vector 33 Occ=0.000000D+00 E= 1.922764D-01
MO Center= -8.2D-02, 5.4D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.627944 1 N s 101 -5.625444 4 N s
139 3.627248 7 H s 129 -3.581284 6 H s
16 2.764275 1 N py 102 2.655485 4 N px
17 -2.518266 1 N pz 45 -2.403845 2 C py
103 2.387245 4 N py 140 1.365866 7 H s
Vector 34 Occ=0.000000D+00 E= 2.025097D-01
MO Center= -2.3D-01, 8.0D-02, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.391899 2 C s 17 -3.472313 1 N pz
129 -3.266971 6 H s 139 -3.195545 7 H s
104 -2.762759 4 N pz 102 -2.501335 4 N px
149 2.315412 8 H s 119 2.237370 5 H s
39 1.595467 2 C s 101 -1.533441 4 N s
Vector 35 Occ=0.000000D+00 E= 2.150169D-01
MO Center= -1.7D-01, 4.3D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.284936 5 H s 149 -4.209719 8 H s
102 3.290122 4 N px 17 -3.221685 1 N pz
14 -2.961631 1 N s 101 2.814039 4 N s
120 1.338908 5 H s 150 -1.330821 8 H s
15 1.046315 1 N px 97 1.034354 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414960D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.839622 2 C s 14 -13.223593 1 N s
101 -13.205261 4 N s 39 5.870687 2 C s
46 -3.285122 2 C pz 129 2.773715 6 H s
139 2.777196 7 H s 15 -2.161277 1 N px
44 -1.922849 2 C px 149 1.922164 8 H s
Vector 37 Occ=0.000000D+00 E= 2.490326D-01
MO Center= 9.9D-02, 1.8D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.053385 1 N s 101 -10.097209 4 N s
44 5.136841 2 C px 15 4.490805 1 N px
104 -3.809233 4 N pz 46 -2.899223 2 C pz
102 2.409319 4 N px 120 2.326011 5 H s
150 -2.324397 8 H s 10 -2.197396 1 N s
Vector 38 Occ=0.000000D+00 E= 2.601035D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.438027 2 C s 72 -4.919848 3 O s
75 4.011453 3 O pz 43 3.459144 2 C s
46 -3.315278 2 C pz 17 2.469055 1 N pz
73 2.330078 3 O px 44 -1.872261 2 C px
102 1.818180 4 N px 104 1.798489 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836733D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.626036 2 C py 74 -2.407120 3 O py
17 -1.612967 1 N pz 102 1.512707 4 N px
119 1.059971 5 H s 149 -1.048610 8 H s
14 0.893984 1 N s 101 -0.894469 4 N s
103 -0.844349 4 N py 140 0.811290 7 H s
Vector 40 Occ=0.000000D+00 E= 2.899073D-01
MO Center= -1.9D-01, 6.7D-02, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.896272 1 N s 101 4.917899 4 N s
39 -4.738706 2 C s 46 1.746634 2 C pz
10 1.617670 1 N s 97 1.624025 4 N s
149 -1.423463 8 H s 119 -1.392637 5 H s
129 -1.316836 6 H s 139 -1.311126 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224178D-01
MO Center= 5.0D-01, -4.6D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.014585 1 N s 101 -10.697926 4 N s
44 8.226362 2 C px 46 -4.555197 2 C pz
73 -2.713948 3 O px 150 -2.516726 8 H s
120 2.473962 5 H s 40 2.304769 2 C px
119 -2.310967 5 H s 149 2.225081 8 H s
Vector 42 Occ=0.000000D+00 E= 3.233885D-01
MO Center= 3.8D-01, -4.7D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.235343 3 O s 101 -6.868149 4 N s
14 -6.333099 1 N s 43 6.337903 2 C s
46 -4.595903 2 C pz 44 -2.398818 2 C px
68 -1.899120 3 O s 104 -1.879011 4 N pz
149 1.846378 8 H s 119 1.751096 5 H s
Vector 43 Occ=0.000000D+00 E= 3.880927D-01
MO Center= -4.8D-02, 4.1D-02, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.148280 4 N s 14 2.131972 1 N s
44 2.040885 2 C px 129 -1.274818 6 H s
139 1.267570 7 H s 46 -1.200404 2 C pz
40 -1.070128 2 C px 100 0.947527 4 N pz
130 0.896079 6 H s 140 -0.897592 7 H s
Vector 44 Occ=0.000000D+00 E= 4.212134D-01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.193697 3 O s 42 -3.131705 2 C pz
119 -2.561342 5 H s 149 -2.550764 8 H s
46 -2.210989 2 C pz 14 -1.999874 1 N s
101 -1.987216 4 N s 129 1.977416 6 H s
139 1.962743 7 H s 40 -1.810278 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924994D-01
MO Center= -4.6D-01, 1.1D-01, -5.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.015939 6 H s 139 -2.868510 7 H s
44 2.377200 2 C px 15 2.024889 1 N px
40 1.981218 2 C px 104 -1.958816 4 N pz
119 1.528372 5 H s 149 -1.448384 8 H s
46 -1.269621 2 C pz 42 -1.210414 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.939044D-01
MO Center= -1.7D-01, 6.6D-02, -5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.209347 2 C s 43 6.160976 2 C s
35 -3.877264 2 C s 101 -3.398547 4 N s
14 -3.334860 1 N s 72 -2.550306 3 O s
56 -2.137665 2 C dyy 58 -2.110269 2 C dzz
53 -2.018733 2 C dxx 104 -1.871308 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.398228D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.425450 2 C s 14 -9.277128 1 N s
101 -9.295712 4 N s 43 7.734160 2 C s
10 -4.650573 1 N s 97 -4.624211 4 N s
35 -4.427051 2 C s 149 3.305327 8 H s
119 3.281832 5 H s 42 -2.971365 2 C pz
center of mass
--------------
x = 0.03289672 y = 0.05576039 z = 0.06176267
moments of inertia (a.u.)
------------------
164.461141931032 -5.368182362462 5.339530396782
-5.368182362462 330.418862598097 19.252335795678
5.339530396782 19.252335795678 173.485094499529
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.756529 -0.108548 -0.108548 -0.539434
1 0 1 0 0.131588 -0.966262 -0.966262 2.064112
1 0 0 1 -1.304000 -0.264163 -0.264163 -0.775674
2 2 0 0 -14.651565 -57.928007 -57.928007 101.204449
2 1 1 0 -1.512219 -1.469865 -1.469865 1.427511
2 1 0 1 -2.628741 2.307131 2.307131 -7.243003
2 0 2 0 -19.478231 -10.903135 -10.903135 2.328038
2 0 1 1 0.723856 5.269615 5.269615 -9.815374
2 0 0 2 -17.354187 -54.488503 -54.488503 91.622819
Line search:
step= 1.00 grad=-2.6D-06 hess= 9.8D-07 energy= -225.359357 mode=accept
new step= 1.00 predicted energy= -225.359357
--------
Step 46
--------
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 -1.31817033 -0.05220778 0.03005217
2 C 6.0000 0.06217862 0.02154069 0.11021691
3 O 8.0000 0.66848546 -0.08724403 1.15837344
4 N 7.0000 0.69355069 0.22985829 -1.10498662
5 H 1.0000 -1.77553741 0.02436848 0.92349705
6 H 1.0000 -1.77924584 0.43188252 -0.72245234
7 H 1.0000 0.23611451 -0.09506467 -1.94093858
8 H 1.0000 1.68459454 0.05624924 -1.07432329
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7194033295
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5394340049 2.0641118761 -0.7756744533
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 5195.4
Time prior to 1st pass: 5195.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593565784 -3.49D+02 3.32D-06 2.91D-07 5206.4
d= 0,ls=0.0,diis 2 -225.3593565368 4.17D-08 2.19D-06 7.18D-07 5217.6
Total DFT energy = -225.359356536776
One electron energy = -551.319755003318
Coulomb energy = 231.625721911160
Exchange-Corr. energy = -29.384726774070
Nuclear repulsion energy = 123.719403329451
Numeric. integr. density = 31.999997368178
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030697D+01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055595D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406165 3 O s 35 0.272480 2 C s
68 0.253840 3 O s
Vector 6 Occ=2.000000D+00 E=-9.308044D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298257 1 N s 93 0.297451 4 N s
64 -0.278787 3 O s 68 -0.196040 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911365D-01
MO Center= -2.7D-01, 8.1D-02, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357696 1 N s 93 -0.358355 4 N s
10 0.181518 1 N s 97 -0.181624 4 N s
Vector 8 Occ=2.000000D+00 E=-6.218995D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319929 2 C s 7 0.193153 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591515D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209707 4 N pz 36 0.172843 2 C px
7 -0.157925 1 N px 128 0.154838 6 H s
138 -0.152172 7 H s
Vector 10 Occ=2.000000D+00 E=-5.462420D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205446 1 N pz 94 0.169061 4 N px
Vector 11 Occ=2.000000D+00 E=-4.780111D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236888 4 N px 9 -0.181959 1 N pz
118 -0.173896 5 H s 148 0.174244 8 H s
90 0.164576 4 N px 7 0.155832 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353640D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247163 2 C py 66 0.194628 3 O py
33 0.166398 2 C py 70 0.160421 3 O py
95 0.158722 4 N py 8 0.151547 1 N py
Vector 13 Occ=2.000000D+00 E=-4.261629D-01
MO Center= 5.6D-01, -6.8D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310254 3 O s 67 0.284847 3 O pz
64 0.227565 3 O s 63 0.203949 3 O pz
38 -0.189311 2 C pz 71 0.183912 3 O pz
65 0.165355 3 O px
Vector 14 Occ=2.000000D+00 E=-2.918533D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300715 4 N py 99 0.274378 4 N py
8 -0.271061 1 N py 12 -0.245815 1 N py
91 0.203974 4 N py 4 -0.183765 1 N py
Vector 15 Occ=2.000000D+00 E=-2.904763D-01
MO Center= 2.1D-01, -3.9D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298401 3 O py 70 0.260187 3 O py
62 0.204039 3 O py 8 -0.174534 1 N py
65 0.169186 3 O px 12 -0.155992 1 N py
69 0.152810 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708153D-01
MO Center= 4.0D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308839 3 O px 69 0.276334 3 O px
61 0.213488 3 O px 67 -0.191571 3 O pz
71 -0.171395 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.472026D-02
MO Center= -8.7D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.838434 6 H s 140 -0.839469 7 H s
43 0.834260 2 C s 14 0.399052 1 N s
101 0.400016 4 N s 120 -0.337020 5 H s
150 -0.335763 8 H s 10 0.290027 1 N s
97 0.289456 4 N s 129 -0.256365 6 H s
Vector 18 Occ=0.000000D+00 E= 2.061900D-03
MO Center= -5.5D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.115151 6 H s 140 -1.117280 7 H s
120 1.105274 5 H s 150 -1.102073 8 H s
44 1.023275 2 C px 46 -0.587268 2 C pz
15 0.466233 1 N px 104 -0.404173 4 N pz
129 0.264539 6 H s 139 -0.265448 7 H s
Vector 19 Occ=0.000000D+00 E= 2.206027D-02
MO Center= -2.9D-01, 8.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.639262 5 H s 150 1.639906 8 H s
130 -1.485092 6 H s 140 -1.476720 7 H s
43 1.179341 2 C s 14 -0.748601 1 N s
101 -0.748297 4 N s 17 -0.514123 1 N pz
39 0.488186 2 C s 104 -0.452297 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.938363D-02
MO Center= -1.5D-02, 3.5D-02, -1.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.368183 5 H s 150 -1.365041 8 H s
130 -0.916652 6 H s 140 0.911331 7 H s
41 0.534959 2 C py 17 -0.509758 1 N pz
14 0.459327 1 N s 101 -0.457847 4 N s
129 -0.422007 6 H s 139 0.421017 7 H s
Vector 21 Occ=0.000000D+00 E= 4.557129D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.500196 6 H s 140 -2.506495 7 H s
120 -1.782411 5 H s 150 1.789166 8 H s
102 -0.709322 4 N px 17 0.652640 1 N pz
14 -0.577737 1 N s 101 0.575092 4 N s
119 -0.365785 5 H s 149 0.364615 8 H s
Vector 22 Occ=0.000000D+00 E= 6.527005D-02
MO Center= 7.2D-02, 1.3D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.961221 2 C s 14 -2.371602 1 N s
72 -2.370636 3 O s 101 -2.373002 4 N s
120 -1.157008 5 H s 150 -1.154884 8 H s
39 0.910318 2 C s 10 0.528180 1 N s
97 0.527947 4 N s 140 -0.529903 7 H s
Vector 23 Occ=0.000000D+00 E= 6.920707D-02
MO Center= 2.4D-02, 3.6D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.987374 2 C py 104 -0.623593 4 N pz
15 0.595948 1 N px 150 -0.597573 8 H s
120 0.590826 5 H s 74 -0.510459 3 O py
16 -0.474335 1 N py 101 -0.450308 4 N s
14 0.427508 1 N s 44 0.409542 2 C px
Vector 24 Occ=0.000000D+00 E= 8.859337D-02
MO Center= 3.5D-01, -3.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.221305 2 C s 46 -4.717058 2 C pz
14 -3.776041 1 N s 101 -3.781345 4 N s
44 -2.720644 2 C px 72 1.977489 3 O s
130 -1.910403 6 H s 140 -1.914817 7 H s
102 1.256359 4 N px 15 -1.095623 1 N px
Vector 25 Occ=0.000000D+00 E= 1.133875D-01
MO Center= 1.4D-01, 6.0D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.956159 2 C px 14 5.800325 1 N s
101 -5.761393 4 N s 46 -3.943183 2 C pz
120 3.591114 5 H s 150 -3.604774 8 H s
15 0.926173 1 N px 104 -0.885685 4 N pz
73 -0.770038 3 O px 129 -0.712897 6 H s
Vector 26 Occ=0.000000D+00 E= 1.156067D-01
MO Center= -6.9D-01, 1.5D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.329179 2 C s 119 -1.826925 5 H s
149 -1.832604 8 H s 43 1.538623 2 C s
72 -1.354433 3 O s 10 1.201279 1 N s
97 1.199797 4 N s 102 1.175325 4 N px
130 1.014423 6 H s 140 1.009014 7 H s
Vector 27 Occ=0.000000D+00 E= 1.232791D-01
MO Center= -2.6D-01, 8.4D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.064374 4 N s 14 3.005183 1 N s
43 -1.977295 2 C s 39 -1.561931 2 C s
103 -1.456391 4 N py 16 1.434067 1 N py
46 1.101585 2 C pz 139 -0.772145 7 H s
129 -0.765160 6 H s 120 -0.701297 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335155D-01
MO Center= -4.8D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.810280 2 C px 17 2.626255 1 N pz
104 -2.067704 4 N pz 46 -1.759341 2 C pz
102 -1.742436 4 N px 130 1.536224 6 H s
140 -1.513198 7 H s 129 1.412038 6 H s
139 -1.402607 7 H s 149 1.063995 8 H s
Vector 29 Occ=0.000000D+00 E= 1.357326D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.946758 2 C s 39 2.551331 2 C s
15 -1.984914 1 N px 104 -1.919673 4 N pz
14 1.871784 1 N s 101 1.853000 4 N s
150 -1.720215 8 H s 120 -1.696940 5 H s
46 1.157463 2 C pz 97 -1.128854 4 N s
Vector 30 Occ=0.000000D+00 E= 1.474049D-01
MO Center= -5.3D-01, 1.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.954548 4 N px 17 -2.208368 1 N pz
15 2.129447 1 N px 130 1.983026 6 H s
140 -1.990960 7 H s 44 -1.786037 2 C px
101 1.712555 4 N s 14 -1.682838 1 N s
149 -1.154145 8 H s 119 1.148356 5 H s
Vector 31 Occ=0.000000D+00 E= 1.571350D-01
MO Center= -3.4D-01, 9.1D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.238678 5 H s 150 2.224655 8 H s
130 -2.012042 6 H s 140 -1.984778 7 H s
72 1.284969 3 O s 17 -1.084448 1 N pz
104 -1.056130 4 N pz 119 -0.933314 5 H s
149 -0.929837 8 H s 97 0.874641 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728269D-01
MO Center= -3.7D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.973264 6 H s 140 2.976582 7 H s
150 -2.775014 8 H s 120 2.760989 5 H s
102 1.557714 4 N px 17 -1.420222 1 N pz
101 -1.134777 4 N s 14 1.121800 1 N s
139 -0.959128 7 H s 129 0.939680 6 H s
Vector 33 Occ=0.000000D+00 E= 1.922712D-01
MO Center= -8.2D-02, 5.4D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.628018 1 N s 101 -5.625456 4 N s
139 3.626949 7 H s 129 -3.581104 6 H s
16 2.764376 1 N py 102 2.655501 4 N px
17 -2.518480 1 N pz 45 -2.403911 2 C py
103 2.387320 4 N py 140 1.366351 7 H s
Vector 34 Occ=0.000000D+00 E= 2.025022D-01
MO Center= -2.3D-01, 8.0D-02, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.390130 2 C s 17 -3.472403 1 N pz
129 -3.267117 6 H s 139 -3.195930 7 H s
104 -2.762838 4 N pz 102 -2.501684 4 N px
149 2.315245 8 H s 119 2.236937 5 H s
39 1.594482 2 C s 101 -1.532034 4 N s
Vector 35 Occ=0.000000D+00 E= 2.150111D-01
MO Center= -1.7D-01, 4.3D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.284992 5 H s 149 -4.209641 8 H s
102 3.290288 4 N px 17 -3.221804 1 N pz
14 -2.961032 1 N s 101 2.813101 4 N s
120 1.339077 5 H s 150 -1.331001 8 H s
15 1.046579 1 N px 97 1.034484 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414900D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.840616 2 C s 14 -13.224112 1 N s
101 -13.205622 4 N s 39 5.871297 2 C s
46 -3.285458 2 C pz 129 2.773428 6 H s
139 2.776990 7 H s 15 -2.161470 1 N px
44 -1.923166 2 C px 149 1.922444 8 H s
Vector 37 Occ=0.000000D+00 E= 2.490276D-01
MO Center= 9.9D-02, 1.8D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.053935 1 N s 101 -10.098190 4 N s
44 5.137130 2 C px 15 4.490752 1 N px
104 -3.809309 4 N pz 46 -2.899548 2 C pz
102 2.409161 4 N px 120 2.325953 5 H s
150 -2.324427 8 H s 10 -2.197077 1 N s
Vector 38 Occ=0.000000D+00 E= 2.601045D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.437336 2 C s 72 -4.919903 3 O s
75 4.011452 3 O pz 43 3.457827 2 C s
46 -3.314700 2 C pz 17 2.468867 1 N pz
73 2.330034 3 O px 44 -1.872082 2 C px
102 1.817926 4 N px 104 1.798507 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836734D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.625973 2 C py 74 -2.407137 3 O py
17 -1.612882 1 N pz 102 1.512631 4 N px
119 1.059885 5 H s 149 -1.048551 8 H s
14 0.894001 1 N s 101 -0.894443 4 N s
103 -0.844292 4 N py 140 0.811324 7 H s
Vector 40 Occ=0.000000D+00 E= 2.898896D-01
MO Center= -1.9D-01, 6.7D-02, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.896158 1 N s 101 4.917509 4 N s
39 -4.739044 2 C s 46 1.746550 2 C pz
10 1.617659 1 N s 97 1.623947 4 N s
149 -1.423243 8 H s 119 -1.392586 5 H s
129 -1.317086 6 H s 139 -1.311428 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224182D-01
MO Center= 5.0D-01, -4.6D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.017737 1 N s 101 -10.693311 4 N s
44 8.227472 2 C px 46 -4.552262 2 C pz
73 -2.713565 3 O px 150 -2.517028 8 H s
120 2.473324 5 H s 40 2.304994 2 C px
119 -2.312013 5 H s 149 2.224009 8 H s
Vector 42 Occ=0.000000D+00 E= 3.233855D-01
MO Center= 3.8D-01, -4.7D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.234972 3 O s 101 -6.874360 4 N s
14 -6.326193 1 N s 43 6.337161 2 C s
46 -4.598591 2 C pz 44 -2.393831 2 C px
68 -1.899306 3 O s 104 -1.879427 4 N pz
149 1.847856 8 H s 119 1.749804 5 H s
Vector 43 Occ=0.000000D+00 E= 3.880789D-01
MO Center= -4.8D-02, 4.1D-02, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.148776 4 N s 14 2.132738 1 N s
44 2.041397 2 C px 129 -1.274920 6 H s
139 1.267554 7 H s 46 -1.200648 2 C pz
40 -1.069868 2 C px 100 0.947441 4 N pz
130 0.896069 6 H s 140 -0.897568 7 H s
Vector 44 Occ=0.000000D+00 E= 4.212046D-01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.193964 3 O s 42 -3.131716 2 C pz
119 -2.561220 5 H s 149 -2.550682 8 H s
46 -2.211285 2 C pz 14 -2.000435 1 N s
101 -1.987835 4 N s 129 1.977502 6 H s
139 1.962799 7 H s 40 -1.810286 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924874D-01
MO Center= -4.6D-01, 1.1D-01, -5.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.017783 6 H s 139 -2.867084 7 H s
44 2.377695 2 C px 15 2.027054 1 N px
40 1.981103 2 C px 104 -1.956776 4 N pz
119 1.528960 5 H s 149 -1.447641 8 H s
46 -1.268811 2 C pz 42 -1.209846 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938922D-01
MO Center= -1.7D-01, 6.6D-02, -5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.206766 2 C s 43 6.159942 2 C s
35 -3.876543 2 C s 101 -3.398246 4 N s
14 -3.333414 1 N s 72 -2.549680 3 O s
56 -2.137304 2 C dyy 58 -2.109820 2 C dzz
53 -2.018421 2 C dxx 104 -1.873587 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.398095D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.426026 2 C s 14 -9.276939 1 N s
101 -9.295731 4 N s 43 7.734257 2 C s
10 -4.650543 1 N s 97 -4.624030 4 N s
35 -4.427177 2 C s 149 3.305169 8 H s
119 3.281605 5 H s 42 -2.971273 2 C pz
center of mass
--------------
x = 0.03289672 y = 0.05576039 z = 0.06176267
moments of inertia (a.u.)
------------------
164.461141931032 -5.368182362462 5.339530396782
-5.368182362462 330.418862598097 19.252335795678
5.339530396782 19.252335795678 173.485094499529
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.756368 -0.108467 -0.108467 -0.539434
1 0 1 0 0.131563 -0.966274 -0.966274 2.064112
1 0 0 1 -1.303753 -0.264039 -0.264039 -0.775674
2 2 0 0 -14.650857 -57.927653 -57.927653 101.204449
2 1 1 0 -1.512376 -1.469944 -1.469944 1.427511
2 1 0 1 -2.629068 2.306968 2.306968 -7.243003
2 0 2 0 -19.477530 -10.902784 -10.902784 2.328038
2 0 1 1 0.723984 5.269679 5.269679 -9.815374
2 0 0 2 -17.353518 -54.488168 -54.488168 91.622819
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000020 0.000247 -0.000068
2 C 0.117501 0.040706 0.208280 0.000145 -0.000016 0.000353
3 O 1.263254 -0.164867 2.189008 0.000054 -0.000059 0.000156
4 N 1.310621 0.434369 -2.088122 0.000051 -0.000086 -0.000069
5 H -3.355279 0.046050 1.745156 -0.000134 0.000055 0.000077
6 H -3.362287 0.816140 -1.365237 -0.000051 -0.000315 -0.000177
7 H 0.446192 -0.179646 -3.667842 -0.000113 0.000235 -0.000164
8 H 3.183422 0.106296 -2.030177 0.000028 -0.000061 -0.000108
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 33.01 |
----------------------------------------
| WALL | 0.04 | 33.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 46 -225.35935654 -1.6D-06 0.00035 0.00015 0.00042 0.00119 5261.2
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 46 -225.35935654 -1.6D-06 0.00035 0.00015 0.00042 0.00119 5261.2
ok ok ok ok
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 -1.31817033 -0.05220778 0.03005217
2 C 6.0000 0.06217862 0.02154069 0.11021691
3 O 8.0000 0.66848546 -0.08724403 1.15837344
4 N 7.0000 0.69355069 0.22985829 -1.10498662
5 H 1.0000 -1.77553741 0.02436848 0.92349705
6 H 1.0000 -1.77924584 0.43188252 -0.72245234
7 H 1.0000 0.23611451 -0.09506467 -1.94093858
8 H 1.0000 1.68459454 0.05624924 -1.07432329
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 123.7194033295
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5394340049 2.0641118761 -0.7756744533
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 N | 2.61659 | 1.38464
3 O | 2 C | 2.29745 | 1.21576
4 N | 2 C | 2.61763 | 1.38519
5 H | 1 N | 1.90224 | 1.00662
6 H | 1 N | 1.90215 | 1.00658
7 H | 4 N | 1.90257 | 1.00680
8 H | 4 N | 1.90220 | 1.00660
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 N | 5 H | 113.42
2 C | 1 N | 6 H | 118.31
5 H | 1 N | 6 H | 114.76
1 N | 2 C | 3 O | 122.84
1 N | 2 C | 4 N | 114.31
3 O | 2 C | 4 N | 122.85
2 C | 4 N | 7 H | 118.22
2 C | 4 N | 8 H | 113.33
7 H | 4 N | 8 H | 114.64
------------------------------------------------------------------------------
number of included internuclear angles: 9
==============================================================================
Task times cpu: 5257.0s wall: 5261.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 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 : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 5257.2
Time prior to 1st pass: 5257.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254928
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -225.3593566056 -3.49D+02 1.25D-06 2.11D-08 5268.2
d= 0,ls=0.0,diis 2 -225.3593565995 6.10D-09 8.75D-07 9.17D-08 5279.4
Total DFT energy = -225.359356599455
One electron energy = -551.318111212272
Coulomb energy = 231.623845686620
Exchange-Corr. energy = -29.384494403254
Nuclear repulsion energy = 123.719403329451
Numeric. integr. density = 31.999997367495
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.030698D+01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565282 2 C s 31 0.453180 2 C s
Vector 5 Occ=2.000000D+00 E=-1.055588D+00
MO Center= 3.2D-01, -2.5D-02, 5.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.406150 3 O s 35 0.272487 2 C s
68 0.253831 3 O s
Vector 6 Occ=2.000000D+00 E=-9.307997D-01
MO Center= -1.1D-01, 5.1D-02, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.298254 1 N s 93 0.297444 4 N s
64 -0.278797 3 O s 68 -0.196047 3 O s
Vector 7 Occ=2.000000D+00 E=-8.911348D-01
MO Center= -2.7D-01, 8.1D-02, -4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357693 1 N s 93 -0.358356 4 N s
10 0.181516 1 N s 97 -0.181624 4 N s
Vector 8 Occ=2.000000D+00 E=-6.218979D-01
MO Center= -2.2D-01, 7.2D-02, -3.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319926 2 C s 7 0.193152 1 N px
Vector 9 Occ=2.000000D+00 E=-5.591487D-01
MO Center= -3.1D-01, 8.5D-02, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209707 4 N pz 36 0.172844 2 C px
7 -0.157927 1 N px 128 0.154838 6 H s
138 -0.152173 7 H s
Vector 10 Occ=2.000000D+00 E=-5.462390D-01
MO Center= -2.6D-01, 8.0D-02, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205446 1 N pz 94 0.169056 4 N px
Vector 11 Occ=2.000000D+00 E=-4.780101D-01
MO Center= -2.1D-01, 7.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.236888 4 N px 9 -0.181958 1 N pz
118 -0.173897 5 H s 148 0.174245 8 H s
90 0.164576 4 N px 7 0.155831 1 N px
Vector 12 Occ=2.000000D+00 E=-4.353607D-01
MO Center= 6.8D-02, 2.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.247165 2 C py 66 0.194619 3 O py
33 0.166400 2 C py 70 0.160414 3 O py
95 0.158725 4 N py 8 0.151550 1 N py
Vector 13 Occ=2.000000D+00 E=-4.261523D-01
MO Center= 5.6D-01, -6.8D-02, 9.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.310263 3 O s 67 0.284845 3 O pz
64 0.227570 3 O s 63 0.203947 3 O pz
38 -0.189312 2 C pz 71 0.183913 3 O pz
65 0.165353 3 O px
Vector 14 Occ=2.000000D+00 E=-2.918511D-01
MO Center= -2.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.300655 4 N py 99 0.274324 4 N py
8 -0.271138 1 N py 12 -0.245884 1 N py
91 0.203933 4 N py 4 -0.183818 1 N py
Vector 15 Occ=2.000000D+00 E=-2.904677D-01
MO Center= 2.1D-01, -3.9D-02, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.298416 3 O py 70 0.260203 3 O py
62 0.204049 3 O py 8 -0.174419 1 N py
65 0.169172 3 O px 12 -0.155890 1 N py
69 0.152802 3 O px
Vector 16 Occ=2.000000D+00 E=-2.708053D-01
MO Center= 4.0D-01, -3.9D-02, 7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.308850 3 O px 69 0.276347 3 O px
61 0.213495 3 O px 67 -0.191575 3 O pz
71 -0.171401 3 O pz
Vector 17 Occ=0.000000D+00 E=-2.471938D-02
MO Center= -8.7D-01, 1.8D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.839466 7 H s 43 0.834260 2 C s
130 -0.838419 6 H s 14 0.399055 1 N s
101 0.400023 4 N s 120 -0.337042 5 H s
150 -0.335777 8 H s 10 0.290024 1 N s
97 0.289453 4 N s 129 -0.256353 6 H s
Vector 18 Occ=0.000000D+00 E= 2.062540D-03
MO Center= -5.5D-01, 1.3D-01, -9.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.115114 6 H s 140 -1.117265 7 H s
120 1.105339 5 H s 150 -1.102110 8 H s
44 1.023303 2 C px 46 -0.587287 2 C pz
15 0.466239 1 N px 104 -0.404174 4 N pz
129 0.264517 6 H s 139 -0.265433 7 H s
Vector 19 Occ=0.000000D+00 E= 2.206052D-02
MO Center= -2.9D-01, 8.3D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.639271 5 H s 150 1.639906 8 H s
130 -1.485137 6 H s 140 -1.476713 7 H s
43 1.179339 2 C s 14 -0.748606 1 N s
101 -0.748299 4 N s 17 -0.514131 1 N pz
39 0.488182 2 C s 104 -0.452293 4 N pz
Vector 20 Occ=0.000000D+00 E= 2.938524D-02
MO Center= -1.5D-02, 3.5D-02, -1.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.368218 5 H s 150 -1.365111 8 H s
130 -0.916791 6 H s 140 0.911495 7 H s
41 0.534943 2 C py 17 -0.509771 1 N pz
14 0.459356 1 N s 101 -0.457865 4 N s
129 -0.422016 6 H s 139 0.421035 7 H s
Vector 21 Occ=0.000000D+00 E= 4.557221D-02
MO Center= -3.9D-01, 1.0D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.500165 6 H s 140 -2.506471 7 H s
120 -1.782342 5 H s 150 1.789111 8 H s
102 -0.709313 4 N px 17 0.652617 1 N pz
14 -0.577713 1 N s 101 0.575060 4 N s
119 -0.365795 5 H s 149 0.364623 8 H s
Vector 22 Occ=0.000000D+00 E= 6.527046D-02
MO Center= 7.2D-02, 1.3D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.961303 2 C s 14 -2.371654 1 N s
72 -2.370640 3 O s 101 -2.373027 4 N s
120 -1.157017 5 H s 150 -1.154865 8 H s
39 0.910330 2 C s 10 0.528187 1 N s
97 0.527962 4 N s 140 -0.529922 7 H s
Vector 23 Occ=0.000000D+00 E= 6.920805D-02
MO Center= 2.4D-02, 3.7D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.987386 2 C py 104 -0.623592 4 N pz
15 0.595935 1 N px 150 -0.597578 8 H s
120 0.590789 5 H s 74 -0.510477 3 O py
16 -0.474347 1 N py 101 -0.450337 4 N s
14 0.427475 1 N s 44 0.409543 2 C px
Vector 24 Occ=0.000000D+00 E= 8.859398D-02
MO Center= 3.5D-01, -3.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.221260 2 C s 46 -4.717070 2 C pz
14 -3.776004 1 N s 101 -3.781339 4 N s
44 -2.720632 2 C px 72 1.977511 3 O s
130 -1.910390 6 H s 140 -1.914805 7 H s
102 1.256371 4 N px 15 -1.095624 1 N px
Vector 25 Occ=0.000000D+00 E= 1.133880D-01
MO Center= 1.4D-01, 6.0D-03, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.956195 2 C px 14 5.800351 1 N s
101 -5.761403 4 N s 46 -3.943189 2 C pz
120 3.591152 5 H s 150 -3.604796 8 H s
15 0.926162 1 N px 104 -0.885683 4 N pz
73 -0.770050 3 O px 129 -0.712883 6 H s
Vector 26 Occ=0.000000D+00 E= 1.156078D-01
MO Center= -6.9D-01, 1.5D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.329202 2 C s 119 -1.826945 5 H s
149 -1.832611 8 H s 43 1.538591 2 C s
72 -1.354411 3 O s 10 1.201291 1 N s
97 1.199812 4 N s 102 1.175315 4 N px
130 1.014376 6 H s 140 1.008997 7 H s
Vector 27 Occ=0.000000D+00 E= 1.232793D-01
MO Center= -2.6D-01, 8.4D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.064423 4 N s 14 3.005166 1 N s
43 -1.977277 2 C s 39 -1.561911 2 C s
103 -1.456395 4 N py 16 1.434076 1 N py
46 1.101619 2 C pz 139 -0.772168 7 H s
129 -0.765194 6 H s 120 -0.701322 5 H s
Vector 28 Occ=0.000000D+00 E= 1.335162D-01
MO Center= -4.8D-01, 1.1D-01, -7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.810298 2 C px 17 2.626249 1 N pz
104 -2.067728 4 N pz 46 -1.759350 2 C pz
102 -1.742406 4 N px 130 1.536231 6 H s
140 -1.513211 7 H s 129 1.412054 6 H s
139 -1.402618 7 H s 149 1.063975 8 H s
Vector 29 Occ=0.000000D+00 E= 1.357331D-01
MO Center= -4.8D-01, 1.2D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.946765 2 C s 39 2.551326 2 C s
15 -1.984916 1 N px 104 -1.919655 4 N pz
14 1.871795 1 N s 101 1.853027 4 N s
150 -1.720250 8 H s 120 -1.697013 5 H s
46 1.157512 2 C pz 97 -1.128873 4 N s
Vector 30 Occ=0.000000D+00 E= 1.474052D-01
MO Center= -5.3D-01, 1.3D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.954592 4 N px 17 -2.208434 1 N pz
15 2.129455 1 N px 130 1.982906 6 H s
140 -1.990910 7 H s 44 -1.785994 2 C px
101 1.712476 4 N s 14 -1.682770 1 N s
149 -1.154159 8 H s 119 1.148329 5 H s
Vector 31 Occ=0.000000D+00 E= 1.571353D-01
MO Center= -3.4D-01, 9.1D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.238646 5 H s 150 2.224626 8 H s
130 -2.012156 6 H s 140 -1.984752 7 H s
72 1.284999 3 O s 17 -1.084464 1 N pz
104 -1.056165 4 N pz 119 -0.933323 5 H s
149 -0.929782 8 H s 97 0.874626 4 N s
Vector 32 Occ=0.000000D+00 E= 1.728278D-01
MO Center= -3.7D-01, 9.7D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.973324 6 H s 140 2.976663 7 H s
150 -2.774972 8 H s 120 2.760895 5 H s
102 1.557662 4 N px 17 -1.420203 1 N pz
101 -1.134818 4 N s 14 1.121863 1 N s
139 -0.959091 7 H s 129 0.939630 6 H s
Vector 33 Occ=0.000000D+00 E= 1.922715D-01
MO Center= -8.2D-02, 5.4D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.627999 1 N s 101 -5.625492 4 N s
139 3.626949 7 H s 129 -3.581147 6 H s
16 2.764374 1 N py 102 2.655474 4 N px
17 -2.518486 1 N pz 45 -2.403918 2 C py
103 2.387321 4 N py 140 1.366280 7 H s
Vector 34 Occ=0.000000D+00 E= 2.025030D-01
MO Center= -2.3D-01, 8.0D-02, -3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.390187 2 C s 17 -3.472413 1 N pz
129 -3.267084 6 H s 139 -3.195954 7 H s
104 -2.762836 4 N pz 102 -2.501683 4 N px
149 2.315238 8 H s 119 2.237012 5 H s
39 1.594516 2 C s 101 -1.532044 4 N s
Vector 35 Occ=0.000000D+00 E= 2.150113D-01
MO Center= -1.7D-01, 4.3D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.284975 5 H s 149 -4.209669 8 H s
102 3.290311 4 N px 17 -3.221780 1 N pz
14 -2.961130 1 N s 101 2.813170 4 N s
120 1.339076 5 H s 150 -1.331003 8 H s
15 1.046571 1 N px 97 1.034488 4 N s
Vector 36 Occ=0.000000D+00 E= 2.414906D-01
MO Center= -1.5D-01, 6.3D-02, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.840659 2 C s 14 -13.224288 1 N s
101 -13.205585 4 N s 39 5.871377 2 C s
46 -3.285489 2 C pz 129 2.773463 6 H s
139 2.777020 7 H s 15 -2.161501 1 N px
44 -1.923262 2 C px 149 1.922454 8 H s
Vector 37 Occ=0.000000D+00 E= 2.490281D-01
MO Center= 9.9D-02, 1.8D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.053882 1 N s 101 -10.098345 4 N s
44 5.137170 2 C px 15 4.490734 1 N px
104 -3.809335 4 N pz 46 -2.899582 2 C pz
102 2.409178 4 N px 120 2.325981 5 H s
150 -2.324458 8 H s 10 -2.197079 1 N s
Vector 38 Occ=0.000000D+00 E= 2.601055D-01
MO Center= 7.5D-01, -1.0D-01, 1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.437306 2 C s 72 -4.919936 3 O s
75 4.011460 3 O pz 43 3.457646 2 C s
46 -3.314660 2 C pz 17 2.468857 1 N pz
73 2.330045 3 O px 44 -1.872033 2 C px
102 1.817918 4 N px 104 1.798509 4 N pz
Vector 39 Occ=0.000000D+00 E= 2.836753D-01
MO Center= 5.8D-01, -7.4D-02, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.625961 2 C py 74 -2.407139 3 O py
17 -1.612873 1 N pz 102 1.512609 4 N px
119 1.059875 5 H s 149 -1.048528 8 H s
14 0.893918 1 N s 101 -0.894424 4 N s
103 -0.844285 4 N py 140 0.811325 7 H s
Vector 40 Occ=0.000000D+00 E= 2.898907D-01
MO Center= -1.9D-01, 6.7D-02, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.896000 1 N s 101 4.917295 4 N s
39 -4.738976 2 C s 46 1.746468 2 C pz
10 1.617691 1 N s 97 1.623972 4 N s
149 -1.423169 8 H s 119 -1.392513 5 H s
129 -1.317112 6 H s 139 -1.311436 7 H s
Vector 41 Occ=0.000000D+00 E= 3.224189D-01
MO Center= 5.0D-01, -4.6D-02, 7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.016469 1 N s 101 -10.694489 4 N s
44 8.226978 2 C px 46 -4.553069 2 C pz
73 -2.713673 3 O px 150 -2.516873 8 H s
120 2.473467 5 H s 40 2.304932 2 C px
119 -2.311680 5 H s 149 2.224338 8 H s
Vector 42 Occ=0.000000D+00 E= 3.233871D-01
MO Center= 3.8D-01, -4.7D-02, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.235008 3 O s 101 -6.872459 4 N s
14 -6.328188 1 N s 43 6.337152 2 C s
46 -4.597787 2 C pz 44 -2.395316 2 C px
68 -1.899341 3 O s 104 -1.879233 4 N pz
149 1.847469 8 H s 119 1.750230 5 H s
Vector 43 Occ=0.000000D+00 E= 3.880815D-01
MO Center= -4.8D-02, 4.1D-02, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.148849 4 N s 14 2.132825 1 N s
44 2.041479 2 C px 129 -1.274911 6 H s
139 1.267545 7 H s 46 -1.200682 2 C pz
40 -1.069832 2 C px 100 0.947435 4 N pz
130 0.896064 6 H s 140 -0.897560 7 H s
Vector 44 Occ=0.000000D+00 E= 4.212069D-01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.193930 3 O s 42 -3.131697 2 C pz
119 -2.561264 5 H s 149 -2.550713 8 H s
46 -2.211285 2 C pz 14 -2.000393 1 N s
101 -1.987807 4 N s 129 1.977471 6 H s
139 1.962780 7 H s 40 -1.810280 2 C px
Vector 45 Occ=0.000000D+00 E= 4.924882D-01
MO Center= -4.6D-01, 1.1D-01, -5.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.017710 6 H s 139 -2.867107 7 H s
44 2.377665 2 C px 15 2.026983 1 N px
40 1.981116 2 C px 104 -1.956828 4 N pz
119 1.528955 5 H s 149 -1.447667 8 H s
46 -1.268832 2 C pz 42 -1.209888 2 C pz
Vector 46 Occ=0.000000D+00 E= 4.938933D-01
MO Center= -1.7D-01, 6.6D-02, -5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.206977 2 C s 43 6.159975 2 C s
35 -3.876590 2 C s 101 -3.398261 4 N s
14 -3.333467 1 N s 72 -2.549794 3 O s
56 -2.137328 2 C dyy 58 -2.109846 2 C dzz
53 -2.018445 2 C dxx 104 -1.873521 4 N pz
Vector 47 Occ=0.000000D+00 E= 5.398102D-01
MO Center= -4.1D-01, 1.1D-01, -7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.425953 2 C s 14 -9.277010 1 N s
101 -9.295719 4 N s 43 7.734259 2 C s
10 -4.650566 1 N s 97 -4.624050 4 N s
35 -4.427156 2 C s 149 3.305168 8 H s
119 3.281638 5 H s 42 -2.971304 2 C pz
center of mass
--------------
x = 0.03289672 y = 0.05576039 z = 0.06176267
moments of inertia (a.u.)
------------------
164.461141931032 -5.368182362462 5.339530396782
-5.368182362462 330.418862598097 19.252335795678
5.339530396782 19.252335795678 173.485094499529
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -0.756328 -0.108447 -0.108447 -0.539434
1 0 1 0 0.131562 -0.966275 -0.966275 2.064112
1 0 0 1 -1.303695 -0.264010 -0.264010 -0.775674
2 2 0 0 -14.650989 -57.927719 -57.927719 101.204449
2 1 1 0 -1.512398 -1.469954 -1.469954 1.427511
2 1 0 1 -2.628881 2.307061 2.307061 -7.243003
2 0 2 0 -19.477652 -10.902845 -10.902845 2.328038
2 0 1 1 0.723969 5.269671 5.269671 -9.815374
2 0 0 2 -17.353488 -54.488153 -54.488153 91.622819
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_66299/dft-b3lyp-C1H4N2O1-66299.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 5284.0 date: Thu Nov 24 00:25:19 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5280.0
Time prior to 1st pass: 5280.0
Total DFT energy = -225.359322563857
One electron energy = -551.510799512015
Coulomb energy = 231.722408571649
Exchange-Corr. energy = -29.385856838088
Nuclear repulsion energy = 123.814925214597
Numeric. integr. density = 31.999997633146
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.480981 -0.098658 0.056790 0.006588 -0.001011 -0.000346
2 C 0.117501 0.040706 0.208280 0.000000 0.000000 0.000000
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 5345.4 date: Thu Nov 24 00:26:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5341.3
Time prior to 1st pass: 5341.3
Total DFT energy = -225.359323632723
One electron energy = -551.126793796586
Coulomb energy = 231.526289029637
Exchange-Corr. energy = -29.383254383407
Nuclear repulsion energy = 123.624435517633
Numeric. integr. density = 31.999997371378
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.500981 -0.098658 0.056790 -0.006396 0.001532 0.000234
2 C 0.117501 0.040706 0.208280 0.000000 0.000000 0.000000
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 5406.6 date: Thu Nov 24 00:27:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5402.5
Time prior to 1st pass: 5402.5
Total DFT energy = -225.359346211091
One electron energy = -551.347878049725
Coulomb energy = 231.638249303287
Exchange-Corr. energy = -29.385537565229
Nuclear repulsion energy = 123.735820100575
Numeric. integr. density = 31.999997589336
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.088658 0.056790 -0.001231 0.001714 -0.001656
2 C 0.117501 0.040706 0.208280 0.000000 0.000000 0.000000
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 5467.9 date: Thu Nov 24 00:28:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5463.8
Time prior to 1st pass: 5463.8
Total DFT energy = -225.359351059783
One electron energy = -551.288034501164
Coulomb energy = 231.609746814736
Exchange-Corr. energy = -29.383552124511
Nuclear repulsion energy = 123.702488751155
Numeric. integr. density = 31.999997126044
Total iterative time = 33.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.108658 0.056790 0.001269 -0.001240 0.001485
2 C 0.117501 0.040706 0.208280 0.000000 0.000000 0.000000
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 5529.6 date: Thu Nov 24 00:29:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5525.5
Time prior to 1st pass: 5525.5
Total DFT energy = -225.359317708467
One electron energy = -551.329841077218
Coulomb energy = 231.630537114984
Exchange-Corr. energy = -29.385016493564
Nuclear repulsion energy = 123.725002747331
Numeric. integr. density = 31.999997483897
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.066790 -0.000332 -0.001317 0.007865
2 C 0.117501 0.040706 0.208280 0.000000 0.000000 0.000000
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 5613.1 date: Thu Nov 24 00:30:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5609.0
Time prior to 1st pass: 5609.0
Total DFT energy = -225.359316591524
One electron energy = -551.306697028953
Coulomb energy = 231.617736077332
Exchange-Corr. energy = -29.384103293951
Nuclear repulsion energy = 123.713747654047
Numeric. integr. density = 31.999997338413
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.046790 0.000260 0.001879 -0.007928
2 C 0.117501 0.040706 0.208280 0.000000 0.000000 0.000000
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 5696.7 date: Thu Nov 24 00:32:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5692.6
Time prior to 1st pass: 5692.6
Total DFT energy = -225.359319301532
One electron energy = -551.333282502949
Coulomb energy = 231.631153066545
Exchange-Corr. energy = -29.385242712704
Nuclear repulsion energy = 123.728052847576
Numeric. integr. density = 31.999997263247
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.002609 0.000449 0.000055
2 C 0.127501 0.040706 0.208280 0.007305 -0.000115 0.001740
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 5789.0 date: Thu Nov 24 00:33:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5784.9
Time prior to 1st pass: 5784.9
Total DFT energy = -225.359321677992
One electron energy = -551.303996039553
Coulomb energy = 231.617505632745
Exchange-Corr. energy = -29.383892110427
Nuclear repulsion energy = 123.711060839243
Numeric. integr. density = 31.999997493532
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.002775 0.000047 -0.000172
2 C 0.107501 0.040706 0.208280 -0.007138 0.000081 -0.001035
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 5881.5 date: Thu Nov 24 00:35:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5877.4
Time prior to 1st pass: 5877.4
Total DFT energy = -225.359344833698
One electron energy = -551.315946803839
Coulomb energy = 231.623809003311
Exchange-Corr. energy = -29.384625840202
Nuclear repulsion energy = 123.717418807032
Numeric. integr. density = 31.999997384215
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000201 -0.000362 0.000122
2 C 0.117501 0.050706 0.208280 0.000014 0.002295 -0.000443
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 5951.8 date: Thu Nov 24 00:36:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 5947.7
Time prior to 1st pass: 5947.7
Total DFT energy = -225.359344635418
One electron energy = -551.319358677789
Coulomb energy = 231.623984432687
Exchange-Corr. energy = -29.384480318939
Nuclear repulsion energy = 123.720509928623
Numeric. integr. density = 31.999997352224
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000247 0.000854 -0.000247
2 C 0.117501 0.030706 0.208280 0.000249 -0.002321 0.001115
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 6021.9 date: Thu Nov 24 00:37:37 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6017.8
Time prior to 1st pass: 6017.8
Total DFT energy = -225.359309375254
One electron energy = -551.344651998871
Coulomb energy = 231.636676856165
Exchange-Corr. energy = -29.385801455347
Nuclear repulsion energy = 123.734467222799
Numeric. integr. density = 31.999997196934
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000116 0.000404 -0.001379
2 C 0.117501 0.040706 0.218280 0.001608 -0.000721 0.009124
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 6114.2 date: Thu Nov 24 00:39:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6110.1
Time prior to 1st pass: 6110.1
Total DFT energy = -225.359316367848
One electron energy = -551.293120304768
Coulomb energy = 231.612250410650
Exchange-Corr. energy = -29.383356819107
Nuclear repulsion energy = 123.704910345378
Numeric. integr. density = 31.999997581903
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000073 0.000091 0.001254
2 C 0.117501 0.040706 0.198280 -0.001173 0.000683 -0.008371
3 O 1.263254 -0.164867 2.189008 0.000000 0.000000 0.000000
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 6206.5 date: Thu Nov 24 00:40:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6202.4
Time prior to 1st pass: 6202.4
Total DFT energy = -225.359342447506
One electron energy = -551.169435392593
Coulomb energy = 231.548205828168
Exchange-Corr. energy = -29.382088577835
Nuclear repulsion energy = 123.643975694754
Numeric. integr. density = 31.999997749657
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000507 0.000292 -0.000705
2 C 0.117501 0.040706 0.208280 -0.002354 0.000200 -0.001910
3 O 1.273254 -0.164867 2.189008 0.002787 -0.000338 0.003062
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 6300.6 date: Thu Nov 24 00:42:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6296.4
Time prior to 1st pass: 6296.4
Total DFT energy = -225.359343522873
One electron energy = -551.467245537537
Coulomb energy = 231.700161047270
Exchange-Corr. energy = -29.387019597996
Nuclear repulsion energy = 123.794760565390
Numeric. integr. density = 31.999997618771
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000562 0.000201 0.000586
2 C 0.117501 0.040706 0.208280 0.002642 -0.000235 0.002645
3 O 1.253254 -0.164867 2.189008 -0.002691 0.000226 -0.002800
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 6394.8 date: Thu Nov 24 00:43:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6390.6
Time prior to 1st pass: 6390.7
Total DFT energy = -225.359354821617
One electron energy = -551.342964921450
Coulomb energy = 231.635771390553
Exchange-Corr. energy = -29.384812910160
Nuclear repulsion energy = 123.732651619441
Numeric. integr. density = 31.999997355456
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000070 0.000464 -0.000077
2 C 0.117501 0.040706 0.208280 0.000397 -0.000932 0.000854
3 O 1.263254 -0.154867 2.189008 -0.000237 0.000407 -0.000466
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 6466.7 date: Thu Nov 24 00:45:02 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6462.6
Time prior to 1st pass: 6462.6
Total DFT energy = -225.359353580181
One electron energy = -551.292873317508
Coulomb energy = 231.612203495899
Exchange-Corr. energy = -29.384294235031
Nuclear repulsion energy = 123.705610476459
Numeric. integr. density = 31.999997375511
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000016 0.000031 -0.000049
2 C 0.117501 0.040706 0.208280 -0.000137 0.000908 -0.000191
3 O 1.263254 -0.174867 2.189008 0.000359 -0.000532 0.000803
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 6538.6 date: Thu Nov 24 00:46:13 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6534.5
Time prior to 1st pass: 6534.5
Total DFT energy = -225.359324817846
One electron energy = -551.061729892181
Coulomb energy = 231.493337947841
Exchange-Corr. energy = -29.380318842489
Nuclear repulsion energy = 123.589385968984
Numeric. integr. density = 31.999997641614
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000443 0.000224 -0.000147
2 C 0.117501 0.040706 0.208280 -0.002082 0.000426 -0.004690
3 O 1.263254 -0.164867 2.199008 0.002928 -0.000650 0.006170
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 6632.6 date: Thu Nov 24 00:47:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6628.4
Time prior to 1st pass: 6628.4
Total DFT energy = -225.359327446913
One electron energy = -551.576203441675
Coulomb energy = 231.755668639304
Exchange-Corr. energy = -29.388828298632
Nuclear repulsion energy = 123.850035654089
Numeric. integr. density = 31.999997325310
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000495 0.000269 0.000019
2 C 0.117501 0.040706 0.208280 0.002468 -0.000477 0.005531
3 O 1.263254 -0.164867 2.179008 -0.002932 0.000556 -0.006022
4 N 1.310621 0.434369 -2.088122 0.000000 0.000000 0.000000
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 6726.7 date: Thu Nov 24 00:49:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6722.5
Time prior to 1st pass: 6722.5
Total DFT energy = -225.359316484331
One electron energy = -551.228176143037
Coulomb energy = 231.578124626893
Exchange-Corr. energy = -29.384258682536
Nuclear repulsion energy = 123.674993714349
Numeric. integr. density = 31.999997330394
Total iterative time = 44.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000413 0.000144 0.000436
2 C 0.117501 0.040706 0.208280 -0.001619 -0.000279 0.000932
3 O 1.263254 -0.164867 2.189008 0.000355 -0.000008 0.000010
4 N 1.320621 0.434369 -2.088122 0.008001 -0.000053 0.000576
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 6810.3 date: Thu Nov 24 00:50:45 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6806.1
Time prior to 1st pass: 6806.1
Total DFT energy = -225.359317906665
One electron energy = -551.408617055749
Coulomb energy = 231.670258515019
Exchange-Corr. energy = -29.384856553273
Nuclear repulsion energy = 123.763897187338
Numeric. integr. density = 31.999997377948
Total iterative time = 44.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000469 0.000351 -0.000566
2 C 0.117501 0.040706 0.208280 0.001896 0.000254 -0.000269
3 O 1.263254 -0.164867 2.189008 -0.000243 -0.000110 0.000310
4 N 1.300621 0.434369 -2.088122 -0.007740 -0.000177 -0.000696
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 6893.8 date: Thu Nov 24 00:52:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6889.7
Time prior to 1st pass: 6889.7
Total DFT energy = -225.359351867654
One electron energy = -551.269283321921
Coulomb energy = 231.600007596492
Exchange-Corr. energy = -29.383320023205
Nuclear repulsion energy = 123.693243880980
Numeric. integr. density = 31.999997106667
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000090 0.000338 -0.000045
2 C 0.117501 0.040706 0.208280 0.000131 -0.000622 0.000352
3 O 1.263254 -0.164867 2.189008 0.000080 0.000142 0.000298
4 N 1.310621 0.444369 -2.088122 0.000106 0.000914 0.000895
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 6966.4 date: Thu Nov 24 00:53:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 6962.0
Time prior to 1st pass: 6962.0
Total DFT energy = -225.359350241704
One electron energy = -551.366627968629
Coulomb energy = 231.647995156218
Exchange-Corr. energy = -29.385769300740
Nuclear repulsion energy = 123.745051871447
Numeric. integr. density = 31.999997624602
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000141 0.000155 -0.000080
2 C 0.117501 0.040706 0.208280 0.000143 0.000589 0.000331
3 O 1.263254 -0.164867 2.189008 0.000032 -0.000260 0.000022
4 N 1.310621 0.424369 -2.088122 -0.000016 -0.001055 -0.001029
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 7038.9 date: Thu Nov 24 00:54:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7034.6
Time prior to 1st pass: 7034.6
Total DFT energy = -225.359322183965
One electron energy = -551.485946708791
Coulomb energy = 231.710340209010
Exchange-Corr. energy = -29.385411041362
Nuclear repulsion energy = 123.801695357178
Numeric. integr. density = 31.999997636445
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000255 0.000315 -0.000040
2 C 0.117501 0.040706 0.208280 0.000811 0.000311 -0.001937
3 O 1.263254 -0.164867 2.189008 0.000062 0.000067 -0.000731
4 N 1.310621 0.434369 -2.078122 0.000637 0.000879 0.006952
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 7134.1 date: Thu Nov 24 00:56:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7129.5
Time prior to 1st pass: 7129.5
Total DFT energy = -225.359321012463
One electron energy = -551.151590615889
Coulomb energy = 231.538444731873
Exchange-Corr. energy = -29.383713102865
Nuclear repulsion energy = 123.637537974417
Numeric. integr. density = 31.999997478953
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000204 0.000178 -0.000086
2 C 0.117501 0.040706 0.208280 -0.000490 -0.000327 0.002547
3 O 1.263254 -0.164867 2.189008 0.000048 -0.000183 0.001041
4 N 1.310621 0.434369 -2.098122 -0.000660 -0.001116 -0.007078
5 H -3.355279 0.046050 1.745156 0.000000 0.000000 0.000000
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 7229.1 date: Thu Nov 24 00:57:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7224.2
Time prior to 1st pass: 7224.2
Total DFT energy = -225.359350154956
One electron energy = -551.348672510766
Coulomb energy = 231.637206303379
Exchange-Corr. energy = -29.385320185408
Nuclear repulsion energy = 123.737436237839
Numeric. integr. density = 31.999997437723
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.001372 0.000490 0.001416
2 C 0.117501 0.040706 0.208280 -0.000054 0.000022 0.000754
3 O 1.263254 -0.164867 2.189008 0.000120 -0.000075 0.000142
4 N 1.310621 0.434369 -2.088122 -0.000021 -0.000085 -0.000093
5 H -3.345279 0.046050 1.745156 0.001347 -0.000170 -0.001618
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 7301.7 date: Thu Nov 24 00:58:56 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7296.7
Time prior to 1st pass: 7296.7
Total DFT energy = -225.359347496710
One electron energy = -551.288132619848
Coulomb energy = 231.611202078362
Exchange-Corr. energy = -29.383780613502
Nuclear repulsion energy = 123.701363658278
Numeric. integr. density = 31.999997288876
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.001429 0.000007 -0.001520
2 C 0.117501 0.040706 0.208280 0.000325 -0.000051 -0.000072
3 O 1.263254 -0.164867 2.189008 -0.000008 -0.000043 0.000178
4 N 1.310621 0.434369 -2.088122 0.000125 -0.000091 -0.000032
5 H -3.365279 0.046050 1.745156 -0.001617 0.000277 0.001747
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 7374.2 date: Thu Nov 24 01:00:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7369.2
Time prior to 1st pass: 7369.2
Total DFT energy = -225.359355140942
One electron energy = -551.315916456853
Coulomb energy = 231.623027161587
Exchange-Corr. energy = -29.384511215709
Nuclear repulsion energy = 123.718045370033
Numeric. integr. density = 31.999997383243
Total iterative time = 33.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000452 0.000106 -0.000456
2 C 0.117501 0.040706 0.208280 0.000039 -0.000044 0.000342
3 O 1.263254 -0.164867 2.189008 0.000076 -0.000096 0.000182
4 N 1.310621 0.434369 -2.088122 0.000041 -0.000055 -0.000069
5 H -3.355279 0.056050 1.745156 -0.000361 0.000237 0.000282
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 7447.2 date: Thu Nov 24 01:01:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7442.2
Time prior to 1st pass: 7442.2
Total DFT energy = -225.359356253424
One electron energy = -551.320685071674
Coulomb energy = 231.625275016273
Exchange-Corr. energy = -29.384582460680
Nuclear repulsion energy = 123.720636262657
Numeric. integr. density = 31.999997355624
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.000390 0.000380 0.000311
2 C 0.117501 0.040706 0.208280 0.000232 0.000015 0.000337
3 O 1.263254 -0.164867 2.189008 0.000036 -0.000021 0.000138
4 N 1.310621 0.434369 -2.088122 0.000063 -0.000120 -0.000057
5 H -3.355279 0.036050 1.745156 0.000085 -0.000122 -0.000112
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 7519.8 date: Thu Nov 24 01:02:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7514.8
Time prior to 1st pass: 7514.8
Total DFT energy = -225.359335806985
One electron energy = -551.284230917360
Coulomb energy = 231.609214471548
Exchange-Corr. energy = -29.382858429075
Nuclear repulsion energy = 123.698539067903
Numeric. integr. density = 31.999997274390
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.001545 0.000122 -0.003736
2 C 0.117501 0.040706 0.208280 0.000203 -0.000037 0.000459
3 O 1.263254 -0.164867 2.189008 0.000018 -0.000052 0.000117
4 N 1.310621 0.434369 -2.088122 0.000045 -0.000082 -0.000064
5 H -3.355279 0.046050 1.755156 -0.001780 0.000247 0.003846
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 7592.2 date: Thu Nov 24 01:03:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7587.2
Time prior to 1st pass: 7587.2
Total DFT energy = -225.359336908532
One electron energy = -551.352784761561
Coulomb energy = 231.639311092830
Exchange-Corr. energy = -29.386262621630
Nuclear repulsion energy = 123.740399381828
Numeric. integr. density = 31.999997435740
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.001562 0.000382 0.003712
2 C 0.117501 0.040706 0.208280 0.000073 0.000008 0.000218
3 O 1.263254 -0.164867 2.189008 0.000094 -0.000066 0.000202
4 N 1.310621 0.434369 -2.088122 0.000060 -0.000094 -0.000061
5 H -3.355279 0.046050 1.735156 0.001580 -0.000147 -0.003795
6 H -3.362287 0.816140 -1.365237 0.000000 0.000000 0.000000
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 7664.6 date: Thu Nov 24 01:04:59 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7659.6
Time prior to 1st pass: 7659.6
Total DFT energy = -225.359349383346
One electron energy = -551.349485115069
Coulomb energy = 231.638327770175
Exchange-Corr. energy = -29.385461974880
Nuclear repulsion energy = 123.737269936428
Numeric. integr. density = 31.999997215064
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.001375 0.001165 -0.001237
2 C 0.117501 0.040706 0.208280 0.000048 0.000193 -0.000018
3 O 1.263254 -0.164867 2.189008 -0.000019 -0.000074 0.000168
4 N 1.310621 0.434369 -2.088122 0.000069 -0.000112 -0.000034
5 H -3.355279 0.046050 1.745156 -0.000023 -0.000055 0.000198
6 H -3.352287 0.816140 -1.365237 0.001393 -0.001299 0.001185
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 7737.2 date: Thu Nov 24 01:06:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7732.2
Time prior to 1st pass: 7732.2
Total DFT energy = -225.359348451773
One electron energy = -551.287324343822
Coulomb energy = 231.610088678433
Exchange-Corr. energy = -29.383640469273
Nuclear repulsion energy = 123.701527682890
Numeric. integr. density = 31.999997623279
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.001432 -0.000659 0.001095
2 C 0.117501 0.040706 0.208280 0.000225 -0.000221 0.000697
3 O 1.263254 -0.164867 2.189008 0.000130 -0.000044 0.000151
4 N 1.310621 0.434369 -2.088122 0.000036 -0.000063 -0.000092
5 H -3.355279 0.046050 1.745156 -0.000245 0.000163 -0.000045
6 H -3.372287 0.816140 -1.365237 -0.001497 0.000657 -0.001521
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 7809.9 date: Thu Nov 24 01:07:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7804.9
Time prior to 1st pass: 7804.9
Total DFT energy = -225.359354004125
One electron energy = -551.298735273918
Coulomb energy = 231.614695019427
Exchange-Corr. energy = -29.383606866769
Nuclear repulsion energy = 123.708293117135
Numeric. integr. density = 31.999997165022
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.001117 -0.000833 0.001669
2 C 0.117501 0.040706 0.208280 0.000068 -0.000072 0.000314
3 O 1.263254 -0.164867 2.189008 0.000031 -0.000009 0.000152
4 N 1.310621 0.434369 -2.088122 0.000059 -0.000081 -0.000083
5 H -3.355279 0.046050 1.745156 -0.000170 0.000039 0.000020
6 H -3.362287 0.826140 -1.365237 -0.001024 0.000785 -0.001783
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 7882.6 date: Thu Nov 24 01:08:37 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7877.6
Time prior to 1st pass: 7877.6
Total DFT energy = -225.359347691993
One electron energy = -551.337972392800
Coulomb energy = 231.633659065610
Exchange-Corr. energy = -29.385494109817
Nuclear repulsion energy = 123.730459745015
Numeric. integr. density = 31.999997557032
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.001079 0.001318 -0.001816
2 C 0.117501 0.040706 0.208280 0.000207 0.000043 0.000367
3 O 1.263254 -0.164867 2.189008 0.000080 -0.000109 0.000167
4 N 1.310621 0.434369 -2.088122 0.000045 -0.000095 -0.000042
5 H -3.355279 0.046050 1.745156 -0.000097 0.000071 0.000132
6 H -3.362287 0.806140 -1.365237 0.000936 -0.001405 0.001450
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 7955.3 date: Thu Nov 24 01:09:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 7950.3
Time prior to 1st pass: 7950.3
Total DFT energy = -225.359343039336
One electron energy = -551.347302513625
Coulomb energy = 231.636856663002
Exchange-Corr. energy = -29.385970003928
Nuclear repulsion energy = 123.737072815215
Numeric. integr. density = 31.999997425426
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 -0.001127 0.001758 -0.002801
2 C 0.117501 0.040706 0.208280 0.000024 -0.000042 0.000290
3 O 1.263254 -0.164867 2.189008 0.000069 -0.000047 0.000211
4 N 1.310621 0.434369 -2.088122 0.000083 -0.000087 -0.000069
5 H -3.355279 0.046050 1.745156 -0.000307 0.000208 -0.000089
6 H -3.362287 0.816140 -1.355237 0.001327 -0.001956 0.002729
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 8027.9 date: Thu Nov 24 01:11:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8022.9
Time prior to 1st pass: 8022.9
Total DFT energy = -225.359339685948
One electron energy = -551.289601897094
Coulomb energy = 231.611609411882
Exchange-Corr. energy = -29.383143876277
Nuclear repulsion energy = 123.701796675540
Numeric. integr. density = 31.999997287742
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.001134 -0.001215 0.002630
2 C 0.117501 0.040706 0.208280 0.000250 0.000011 0.000391
3 O 1.263254 -0.164867 2.189008 0.000043 -0.000071 0.000108
4 N 1.310621 0.434369 -2.088122 0.000022 -0.000088 -0.000056
5 H -3.355279 0.046050 1.745156 0.000039 -0.000096 0.000238
6 H -3.362287 0.816140 -1.375237 -0.001384 0.001276 -0.003036
7 H 0.446192 -0.179646 -3.667842 0.000000 0.000000 0.000000
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 8100.5 date: Thu Nov 24 01:12:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8095.4
Time prior to 1st pass: 8095.4
Total DFT energy = -225.359349944109
One electron energy = -551.328787316604
Coulomb energy = 231.628242685366
Exchange-Corr. energy = -29.385329217219
Nuclear repulsion energy = 123.726523904348
Numeric. integr. density = 31.999997560892
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000000 0.000236 -0.000059
2 C 0.117501 0.040706 0.208280 0.000290 0.000089 0.000384
3 O 1.263254 -0.164867 2.189008 0.000064 -0.000083 0.000221
4 N 1.310621 0.434369 -2.088122 -0.001473 -0.000675 -0.001441
5 H -3.355279 0.046050 1.745156 -0.000134 0.000059 0.000074
6 H -3.362287 0.816140 -1.365237 -0.000060 -0.000308 -0.000160
7 H 0.456192 -0.179646 -3.667842 0.001373 0.000881 0.001389
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 8172.9 date: Thu Nov 24 01:13:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8167.9
Time prior to 1st pass: 8167.9
Total DFT energy = -225.359347660578
One electron energy = -551.307933101709
Coulomb energy = 231.620120012625
Exchange-Corr. energy = -29.383770813760
Nuclear repulsion energy = 123.712236242266
Numeric. integr. density = 31.999997198848
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000051 0.000257 -0.000066
2 C 0.117501 0.040706 0.208280 -0.000017 -0.000118 0.000298
3 O 1.263254 -0.164867 2.189008 0.000047 -0.000035 0.000097
4 N 1.310621 0.434369 -2.088122 0.001583 0.000490 0.001295
5 H -3.355279 0.046050 1.745156 -0.000133 0.000051 0.000078
6 H -3.362287 0.816140 -1.365237 -0.000041 -0.000321 -0.000194
7 H 0.436192 -0.179646 -3.667842 -0.001604 -0.000401 -0.001695
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 8245.5 date: Thu Nov 24 01:14:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8240.4
Time prior to 1st pass: 8240.4
Total DFT energy = -225.359351509267
One electron energy = -551.330814792622
Coulomb energy = 231.630590672174
Exchange-Corr. energy = -29.385206407583
Nuclear repulsion energy = 123.726079018764
Numeric. integr. density = 31.999997573734
Total iterative time = 33.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000049 0.000251 -0.000063
2 C 0.117501 0.040706 0.208280 0.000138 -0.000074 0.000438
3 O 1.263254 -0.164867 2.189008 0.000047 -0.000013 0.000196
4 N 1.310621 0.434369 -2.088122 -0.000656 -0.000580 -0.001448
5 H -3.355279 0.046050 1.745156 -0.000133 0.000044 0.000076
6 H -3.362287 0.816140 -1.365237 -0.000035 -0.000309 -0.000177
7 H 0.446192 -0.169646 -3.667842 0.000529 0.000759 0.001006
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 8318.4 date: Thu Nov 24 01:15:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8313.3
Time prior to 1st pass: 8313.3
Total DFT energy = -225.359356198300
One electron energy = -551.305830624579
Coulomb energy = 231.617731909787
Exchange-Corr. energy = -29.383890556548
Nuclear repulsion energy = 123.712633073040
Numeric. integr. density = 31.999997152914
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000003 0.000243 -0.000062
2 C 0.117501 0.040706 0.208280 0.000135 0.000043 0.000244
3 O 1.263254 -0.164867 2.189008 0.000064 -0.000104 0.000122
4 N 1.310621 0.434369 -2.088122 0.000760 0.000420 0.001323
5 H -3.355279 0.046050 1.745156 -0.000134 0.000065 0.000075
6 H -3.362287 0.816140 -1.365237 -0.000066 -0.000320 -0.000178
7 H 0.446192 -0.189646 -3.667842 -0.000756 -0.000303 -0.001336
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 8391.1 date: Thu Nov 24 01:17:06 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8386.0
Time prior to 1st pass: 8386.0
Total DFT energy = -225.359340073751
One electron energy = -551.362662094385
Coulomb energy = 231.644448359265
Exchange-Corr. energy = -29.386224592932
Nuclear repulsion energy = 123.745098254301
Numeric. integr. density = 31.999997269067
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000034 0.000261 -0.000023
2 C 0.117501 0.040706 0.208280 -0.000099 -0.000127 0.000054
3 O 1.263254 -0.164867 2.189008 0.000112 -0.000044 0.000130
4 N 1.310621 0.434369 -2.088122 -0.001379 -0.001199 -0.003263
5 H -3.355279 0.046050 1.745156 -0.000138 0.000063 0.000078
6 H -3.362287 0.816140 -1.365237 -0.000036 -0.000327 -0.000173
7 H 0.446192 -0.179646 -3.657842 0.001456 0.001424 0.003272
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 8463.7 date: Thu Nov 24 01:18:19 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8458.7
Time prior to 1st pass: 8458.7
Total DFT energy = -225.359337159719
One electron energy = -551.274386137437
Coulomb energy = 231.604094529148
Exchange-Corr. energy = -29.382895033907
Nuclear repulsion energy = 123.693849482476
Numeric. integr. density = 31.999997520461
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000016 0.000232 -0.000101
2 C 0.117501 0.040706 0.208280 0.000372 0.000096 0.000624
3 O 1.263254 -0.164867 2.189008 -0.000000 -0.000073 0.000189
4 N 1.310621 0.434369 -2.088122 0.001426 0.000981 0.003062
5 H -3.355279 0.046050 1.745156 -0.000130 0.000047 0.000073
6 H -3.362287 0.816140 -1.365237 -0.000065 -0.000302 -0.000182
7 H 0.446192 -0.179646 -3.677842 -0.001625 -0.000910 -0.003524
8 H 3.183422 0.106296 -2.030177 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 8536.2 date: Thu Nov 24 01:19:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8531.2
Time prior to 1st pass: 8531.2
Total DFT energy = -225.359332313980
One electron energy = -551.273713701498
Coulomb energy = 231.604492498425
Exchange-Corr. energy = -29.382671717785
Nuclear repulsion energy = 123.692560606879
Numeric. integr. density = 31.999997239222
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000022 0.000241 -0.000029
2 C 0.117501 0.040706 0.208280 -0.000030 0.000022 0.000431
3 O 1.263254 -0.164867 2.189008 0.000062 -0.000065 0.000085
4 N 1.310621 0.434369 -2.088122 -0.004218 0.000540 -0.000209
5 H -3.355279 0.046050 1.745156 -0.000138 0.000052 0.000070
6 H -3.362287 0.816140 -1.365237 -0.000054 -0.000310 -0.000190
7 H 0.446192 -0.179646 -3.667842 -0.000201 0.000272 -0.000147
8 H 3.193422 0.106296 -2.030177 0.004556 -0.000751 -0.000012
atom: 8 xyz: 1(-) wall time: 8608.8 date: Thu Nov 24 01:20:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8603.7
Time prior to 1st pass: 8603.7
Total DFT energy = -225.359332270291
One electron energy = -551.363440259745
Coulomb energy = 231.644108344273
Exchange-Corr. energy = -29.386456818554
Nuclear repulsion energy = 123.746456463734
Numeric. integr. density = 31.999997449983
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000029 0.000252 -0.000096
2 C 0.117501 0.040706 0.208280 0.000303 -0.000052 0.000248
3 O 1.263254 -0.164867 2.189008 0.000050 -0.000052 0.000234
4 N 1.310621 0.434369 -2.088122 0.004472 -0.000749 0.000088
5 H -3.355279 0.046050 1.745156 -0.000129 0.000058 0.000081
6 H -3.362287 0.816140 -1.365237 -0.000047 -0.000319 -0.000164
7 H 0.446192 -0.179646 -3.667842 -0.000025 0.000199 -0.000182
8 H 3.173422 0.106296 -2.030177 -0.004651 0.000662 -0.000211
atom: 8 xyz: 2(+) wall time: 8681.5 date: Thu Nov 24 01:21:56 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8676.4
Time prior to 1st pass: 8676.4
Total DFT energy = -225.359355879052
One electron energy = -551.323057621905
Coulomb energy = 231.626188775665
Exchange-Corr. energy = -29.384750372396
Nuclear repulsion energy = 123.722263339583
Numeric. integr. density = 31.999997361123
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000029 0.000277 -0.000037
2 C 0.117501 0.040706 0.208280 0.000031 -0.000043 0.000385
3 O 1.263254 -0.164867 2.189008 0.000052 -0.000092 0.000134
4 N 1.310621 0.434369 -2.088122 0.001009 -0.000297 -0.000137
5 H -3.355279 0.046050 1.745156 -0.000141 0.000073 0.000082
6 H -3.362287 0.816140 -1.365237 -0.000057 -0.000323 -0.000186
7 H 0.446192 -0.179646 -3.667842 -0.000251 0.000218 -0.000153
8 H 3.183422 0.116296 -2.030177 -0.000672 0.000188 -0.000088
atom: 8 xyz: 2(-) wall time: 8754.1 date: Thu Nov 24 01:23:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8749.0
Time prior to 1st pass: 8749.0
Total DFT energy = -225.359354643181
One electron energy = -551.313557398462
Coulomb energy = 231.622121788341
Exchange-Corr. energy = -29.384344178209
Nuclear repulsion energy = 123.716425145149
Numeric. integr. density = 31.999997375844
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000023 0.000216 -0.000088
2 C 0.117501 0.040706 0.208280 0.000242 0.000013 0.000293
3 O 1.263254 -0.164867 2.189008 0.000060 -0.000026 0.000186
4 N 1.310621 0.434369 -2.088122 -0.000922 0.000134 0.000011
5 H -3.355279 0.046050 1.745156 -0.000126 0.000037 0.000069
6 H -3.362287 0.816140 -1.365237 -0.000044 -0.000306 -0.000168
7 H 0.446192 -0.179646 -3.667842 0.000024 0.000253 -0.000175
8 H 3.183422 0.096296 -2.030177 0.000742 -0.000320 -0.000128
atom: 8 xyz: 3(+) wall time: 8826.8 date: Thu Nov 24 01:24:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8821.7
Time prior to 1st pass: 8821.7
Total DFT energy = -225.359354511178
One electron energy = -551.328135507670
Coulomb energy = 231.628319683566
Exchange-Corr. energy = -29.384403768983
Nuclear repulsion energy = 123.724865081908
Numeric. integr. density = 31.999997397519
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000039 0.000257 -0.000131
2 C 0.117501 0.040706 0.208280 0.000540 -0.000094 0.000442
3 O 1.263254 -0.164867 2.189008 0.000007 -0.000052 0.000170
4 N 1.310621 0.434369 -2.088122 -0.000139 -0.000129 -0.000770
5 H -3.355279 0.046050 1.745156 -0.000118 0.000059 0.000083
6 H -3.362287 0.816140 -1.365237 -0.000054 -0.000316 -0.000184
7 H 0.446192 -0.179646 -3.667842 -0.000409 0.000317 -0.000129
8 H 3.183422 0.106296 -2.020177 0.000134 -0.000043 0.000519
atom: 8 xyz: 3(-) wall time: 8899.5 date: Thu Nov 24 01:25:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Caching 1-el integrals
Time after variat. SCF: 8894.4
Time prior to 1st pass: 8894.4
Total DFT energy = -225.359352309669
One electron energy = -551.308502463871
Coulomb energy = 231.619988058785
Exchange-Corr. energy = -29.384687252428
Nuclear repulsion energy = 123.713849347845
Numeric. integr. density = 31.999997352639
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -2.490981 -0.098658 0.056790 0.000012 0.000236 0.000005
2 C 0.117501 0.040706 0.208280 -0.000262 0.000064 0.000243
3 O 1.263254 -0.164867 2.189008 0.000103 -0.000066 0.000146
4 N 1.310621 0.434369 -2.088122 0.000223 -0.000044 0.000642
5 H -3.355279 0.046050 1.745156 -0.000149 0.000051 0.000069
6 H -3.362287 0.816140 -1.365237 -0.000047 -0.000313 -0.000172
7 H 0.446192 -0.179646 -3.667842 0.000184 0.000154 -0.000200
8 H 3.183422 0.106296 -2.040177 -0.000064 -0.000083 -0.000735
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.6492 -0.1260 -0.0293 -0.2692 -0.0224 0.0094 -0.0534 0.0043
2 -0.1260 0.1477 -0.1584 0.0201 -0.0608 0.0156 0.0046 0.0217
3 -0.0293 -0.1584 0.7897 0.0114 0.0185 -0.1317 -0.0645 -0.0014
4 -0.2692 0.0201 0.0114 0.7222 -0.0108 0.1389 -0.2498 0.0267
5 -0.0224 -0.0608 0.0185 -0.0108 0.2308 -0.0741 0.0217 -0.0920
6 0.0094 0.0156 -0.1317 0.1389 -0.0741 0.8748 -0.2278 0.0522
7 -0.0534 0.0046 -0.0645 -0.2498 0.0217 -0.2278 0.2739 -0.0290
8 0.0043 0.0217 -0.0014 0.0267 -0.0920 0.0522 -0.0290 0.0469
9 -0.0469 -0.0023 -0.0083 -0.2275 0.0451 -0.5111 0.2931 -0.0619
10 -0.0441 -0.0104 0.0501 -0.1757 -0.0266 0.0601 0.0299 0.0051
11 -0.0116 0.0091 0.0018 -0.0006 -0.0605 0.0010 0.0024 0.0201
12 0.0230 0.0068 0.0023 0.0651 0.0319 -0.2242 0.0007 0.0125
13 -0.1400 0.0241 0.1468 -0.0190 0.0037 0.0413 0.0064 -0.0016
14 0.0421 -0.0137 -0.0384 -0.0096 -0.0029 0.0003 0.0020 -0.0038
15 0.1554 -0.0130 -0.3724 0.0065 -0.0022 0.0120 -0.0038 0.0007
16 -0.1404 0.0912 -0.1166 -0.0088 0.0207 -0.0358 -0.0074 -0.0015
17 0.1098 -0.1075 0.1742 -0.0069 -0.0058 -0.0026 -0.0024 0.0050
18 -0.1130 0.1487 -0.2715 -0.0113 -0.0026 -0.0050 0.0013 0.0012
19 -0.0026 -0.0011 0.0004 0.0154 0.0104 0.0043 0.0008 -0.0024
20 0.0023 0.0004 -0.0001 0.0002 -0.0059 0.0097 -0.0008 0.0045
21 0.0009 0.0015 0.0039 -0.0236 -0.0112 -0.0285 0.0056 0.0015
22 -0.0004 -0.0006 0.0033 -0.0167 0.0037 0.0092 0.0006 -0.0007
23 0.0003 0.0030 0.0026 -0.0106 -0.0028 0.0046 -0.0004 -0.0033
24 0.0014 0.0011 -0.0068 0.0401 -0.0079 0.0100 -0.0048 0.0007
9 10 11 12 13 14 15 16
1 -0.0469 -0.0441 -0.0116 0.0230 -0.1400 0.0421 0.1554 -0.1404
2 -0.0023 -0.0104 0.0091 0.0068 0.0241 -0.0137 -0.0130 0.0912
3 -0.0083 0.0501 0.0018 0.0023 0.1468 -0.0384 -0.3724 -0.1166
4 -0.2275 -0.1757 -0.0006 0.0651 -0.0190 -0.0096 0.0065 -0.0088
5 0.0451 -0.0266 -0.0605 0.0319 0.0037 -0.0029 -0.0022 0.0207
6 -0.5111 0.0601 0.0010 -0.2242 0.0413 0.0003 0.0120 -0.0358
7 0.2931 0.0299 0.0024 0.0007 0.0064 0.0020 -0.0038 -0.0074
8 -0.0619 0.0051 0.0201 0.0125 -0.0016 -0.0038 0.0007 -0.0015
9 0.6096 -0.0150 0.0138 -0.0886 -0.0018 0.0022 -0.0043 0.0009
10 -0.0150 0.7870 0.0062 0.0642 -0.0073 -0.0011 -0.0008 0.0017
11 0.0138 0.0062 0.0984 0.0980 0.0003 0.0033 0.0006 -0.0024
12 -0.0886 0.0642 0.0980 0.7015 -0.0030 -0.0006 -0.0002 0.0029
13 -0.0018 -0.0073 0.0003 -0.0030 0.1482 -0.0223 -0.1681 0.0111
14 0.0022 -0.0011 0.0033 -0.0006 -0.0223 0.0180 0.0197 -0.0109
15 -0.0043 -0.0008 0.0006 -0.0002 -0.1681 0.0197 0.3821 0.0121
16 0.0009 0.0017 -0.0024 0.0029 0.0111 -0.0109 0.0121 0.1445
17 -0.0007 0.0007 0.0007 -0.0020 -0.0037 -0.0016 -0.0056 -0.0979
18 0.0051 0.0031 0.0001 -0.0007 -0.0173 0.0152 -0.0163 0.1355
19 0.0062 -0.1528 -0.0582 -0.1368 -0.0001 0.0004 -0.0002 -0.0010
20 0.0037 -0.0708 -0.0500 -0.1386 0.0000 -0.0010 0.0001 0.0016
21 -0.0030 -0.1403 -0.1090 -0.3163 -0.0004 0.0008 0.0002 0.0014
22 -0.0075 -0.4345 0.0645 -0.0148 -0.0004 -0.0003 -0.0006 -0.0003
23 -0.0026 0.0965 -0.0216 -0.0074 -0.0008 0.0018 0.0006 -0.0007
24 0.0012 -0.0181 -0.0042 -0.0706 0.0016 0.0004 0.0007 -0.0003
17 18 19 20 21 22 23 24
1 0.1098 -0.1130 -0.0026 0.0023 0.0009 -0.0004 0.0003 0.0014
2 -0.1075 0.1487 -0.0011 0.0004 0.0015 -0.0006 0.0030 0.0011
3 0.1742 -0.2715 0.0004 -0.0001 0.0039 0.0033 0.0026 -0.0068
4 -0.0069 -0.0113 0.0154 0.0002 -0.0236 -0.0167 -0.0106 0.0401
5 -0.0058 -0.0026 0.0104 -0.0059 -0.0112 0.0037 -0.0028 -0.0079
6 -0.0026 -0.0050 0.0043 0.0097 -0.0285 0.0092 0.0046 0.0100
7 -0.0024 0.0013 0.0008 -0.0008 0.0056 0.0006 -0.0004 -0.0048
8 0.0050 0.0012 -0.0024 0.0045 0.0015 -0.0007 -0.0033 0.0007
9 -0.0007 0.0051 0.0062 0.0037 -0.0030 -0.0075 -0.0026 0.0012
10 0.0007 0.0031 -0.1528 -0.0708 -0.1403 -0.4345 0.0965 -0.0181
11 0.0007 0.0001 -0.0582 -0.0500 -0.1090 0.0645 -0.0216 -0.0042
12 -0.0020 -0.0007 -0.1368 -0.1386 -0.3163 -0.0148 -0.0074 -0.0706
13 -0.0037 -0.0173 -0.0001 0.0000 -0.0004 -0.0004 -0.0008 0.0016
14 -0.0016 0.0152 0.0004 -0.0010 0.0008 -0.0003 0.0018 0.0004
15 -0.0056 -0.0163 -0.0002 0.0001 0.0002 -0.0006 0.0006 0.0007
16 -0.0979 0.1355 -0.0010 0.0016 0.0014 -0.0003 -0.0007 -0.0003
17 0.1095 -0.1616 0.0006 0.0005 -0.0013 0.0004 -0.0009 -0.0001
18 -0.1616 0.2883 0.0017 0.0001 0.0004 -0.0013 -0.0009 -0.0006
19 0.0006 0.0017 0.1489 0.0642 0.1541 -0.0088 -0.0138 -0.0296
20 0.0005 0.0001 0.0642 0.0531 0.1169 0.0036 -0.0017 0.0082
21 -0.0013 0.0004 0.1541 0.1169 0.3398 0.0017 0.0011 0.0035
22 0.0004 -0.0013 -0.0088 0.0036 0.0017 0.4604 -0.0707 0.0099
23 -0.0009 -0.0009 -0.0138 -0.0017 0.0011 -0.0707 0.0254 0.0020
24 -0.0001 -0.0006 -0.0296 0.0082 0.0035 0.0099 0.0020 0.0627
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.1898 [ -5.7149]
d_dipole_x/ = -0.2440 [ -1.1719]
d_dipole_x/ = -0.0528 [ -0.2536]
d_dipole_x/ = 1.9285 [ 9.2629]
d_dipole_x/ = 0.0282 [ 0.1352]
d_dipole_x/ = 0.0165 [ 0.0791]
d_dipole_x/ = -0.8764 [ -4.2097]
d_dipole_x/ = 0.0422 [ 0.2028]
d_dipole_x/ = -0.3245 [ -1.5587]
d_dipole_x/ = -0.5292 [ -2.5421]
d_dipole_x/ = -0.1243 [ -0.5969]
d_dipole_x/ = 0.3595 [ 1.7269]
d_dipole_x/ = 0.2076 [ 0.9974]
d_dipole_x/ = 0.1027 [ 0.4932]
d_dipole_x/ = -0.0407 [ -0.1955]
d_dipole_x/ = 0.1844 [ 0.8857]
d_dipole_x/ = 0.1047 [ 0.5029]
d_dipole_x/ = 0.0618 [ 0.2966]
d_dipole_x/ = 0.1327 [ 0.6374]
d_dipole_x/ = -0.0058 [ -0.0279]
d_dipole_x/ = 0.0084 [ 0.0405]
d_dipole_x/ = 0.1521 [ 0.7304]
d_dipole_x/ = 0.0876 [ 0.4205]
d_dipole_x/ = -0.0307 [ -0.1474]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.1112 [ -0.5343]
d_dipole_y/ = -0.4431 [ -2.1283]
d_dipole_y/ = -0.0813 [ -0.3904]
d_dipole_y/ = 0.0730 [ 0.3505]
d_dipole_y/ = 0.2633 [ 1.2648]
d_dipole_y/ = -0.2161 [ -1.0377]
d_dipole_y/ = 0.0300 [ 0.1442]
d_dipole_y/ = -0.3883 [ -1.8653]
d_dipole_y/ = 0.0915 [ 0.4397]
d_dipole_y/ = -0.0359 [ -0.1722]
d_dipole_y/ = -0.4990 [ -2.3968]
d_dipole_y/ = 0.1741 [ 0.8361]
d_dipole_y/ = 0.0361 [ 0.1733]
d_dipole_y/ = 0.2820 [ 1.3546]
d_dipole_y/ = -0.0050 [ -0.0240]
d_dipole_y/ = 0.0152 [ 0.0732]
d_dipole_y/ = 0.2342 [ 1.1250]
d_dipole_y/ = 0.0736 [ 0.3533]
d_dipole_y/ = -0.0513 [ -0.2462]
d_dipole_y/ = 0.2663 [ 1.2793]
d_dipole_y/ = -0.0449 [ -0.2156]
d_dipole_y/ = 0.0468 [ 0.2250]
d_dipole_y/ = 0.2832 [ 1.3601]
d_dipole_y/ = -0.0017 [ -0.0083]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0231 [ -0.1110]
d_dipole_z/ = -0.0730 [ -0.3504]
d_dipole_z/ = -0.3358 [ -1.6131]
d_dipole_z/ = 0.0237 [ 0.1138]
d_dipole_z/ = -0.1183 [ -0.5683]
d_dipole_z/ = 1.9246 [ 9.2445]
d_dipole_z/ = -0.3279 [ -1.5752]
d_dipole_z/ = 0.0116 [ 0.0559]
d_dipole_z/ = -1.2520 [ -6.0135]
d_dipole_z/ = 0.3689 [ 1.7720]
d_dipole_z/ = 0.2878 [ 1.3822]
d_dipole_z/ = -0.9712 [ -4.6651]
d_dipole_z/ = -0.0080 [ -0.0385]
d_dipole_z/ = -0.0167 [ -0.0802]
d_dipole_z/ = 0.0930 [ 0.4467]
d_dipole_z/ = 0.0414 [ 0.1987]
d_dipole_z/ = 0.0795 [ 0.3820]
d_dipole_z/ = 0.1836 [ 0.8817]
d_dipole_z/ = 0.0167 [ 0.0801]
d_dipole_z/ = -0.1222 [ -0.5870]
d_dipole_z/ = 0.1988 [ 0.9549]
d_dipole_z/ = -0.0787 [ -0.3778]
d_dipole_z/ = -0.0475 [ -0.2279]
d_dipole_z/ = 0.1480 [ 0.7107]
triangle hessian written to /home/bylaska/SNWC/tntjob_66299/dft-b3lyp-C1H4N2O1-66299.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_66299/dft-b3lyp-C1H4N2O1-66299.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_66299/dft-b3lyp-C1H4N2O1-66299.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 -2.4909807D+00 -9.8658403D-02 5.6790375D-02 1.4003070D+01
C 2 1.1750056D-01 4.0705997D-02 2.0827975D-01 1.2000000D+01
O 3 1.2632544D+00 -1.6486731D-01 2.1890084D+00 1.5994910D+01
N 4 1.3106208D+00 4.3436919D-01 -2.0881219D+00 1.4003070D+01
H 5 -3.3552792D+00 4.6049751D-02 1.7451564D+00 1.0078250D+00
H 6 -3.3622871D+00 8.1613963D-01 -1.3652370D+00 1.0078250D+00
H 7 4.4619172D-01 -1.7964617D-01 -3.6678421D+00 1.0078250D+00
H 8 3.1834221D+00 1.0629566D-01 -2.0301766D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.63608D+01
2 -9.00068D+00 1.05473D+01
3 -2.09248D+00 -1.13125D+01 5.63916D+01
4 -2.07661D+01 1.54884D+00 8.75768D-01 6.01811D+01
5 -1.72755D+00 -4.68880D+00 1.42402D+00 -8.98189D-01 1.92343D+01
6 7.28844D-01 1.20583D+00 -1.01576D+01 1.15745D+01 -6.17139D+00 7.28974D+01
7 -3.57046D+00 3.04299D-01 -4.31161D+00 -1.80312D+01 1.56923D+00 -1.64391D+01 1.71246D+01
8 2.86035D-01 1.44697D+00 -9.58382D-02 1.92664D+00 -6.64038D+00 3.77122D+00 -1.81502D+00 2.93430D+00
9 -3.13139D+00 -1.53356D-01 -5.52229D-01 -1.64197D+01 3.25806D+00 -3.68883D+01 1.83219D+01 -3.86841D+00 3.81116D+01
10 -3.14919D+00 -7.39180D-01 3.57944D+00 -1.35564D+01 -2.05493D+00 4.63352D+00 1.99628D+00 3.40180D-01 -1.00091D+00 5.62048D+01
11 -8.26086D-01 6.52289D-01 1.27632D-01 -4.70969D-02 -4.66961D+00 7.73951D-02 1.58622D-01 1.34155D+00 9.23190D-01 4.39387D-01
12 1.63993D+00 4.88527D-01 1.63362D-01 5.01906D+00 2.45920D+00 -1.72982D+01 4.57602D-02 8.33271D-01 -5.92149D+00 4.58547D+00
13 -3.72781D+01 6.41953D+00 3.90689D+01 -5.44943D+00 1.05825D+00 1.18778D+01 1.60287D+00 -3.90808D-01 -4.43095D-01 -1.93656D+00
14 1.12050D+01 -3.64619D+00 -1.02196D+01 -2.76771D+00 -8.45462D-01 7.46149D-02 4.96422D-01 -9.35462D-01 5.54923D-01 -2.91002D-01
15 4.13577D+01 -3.45300D+00 -9.91308D+01 1.87373D+00 -6.45108D-01 3.46292D+00 -9.46862D-01 1.77447D-01 -1.06868D+00 -2.05119D-01
16 -3.73619D+01 2.42808D+01 -3.10482D+01 -2.54292D+00 5.94408D+00 -1.02806D+01 -1.84932D+00 -3.81091D-01 2.14127D-01 4.49790D-01
17 2.92338D+01 -2.86255D+01 4.63792D+01 -1.99680D+00 -1.65439D+00 -7.58560D-01 -6.01102D-01 1.23953D+00 -1.85034D-01 1.84120D-01
18 -3.00913D+01 3.95764D+01 -7.22839D+01 -3.25062D+00 -7.61525D-01 -1.44071D+00 3.27256D-01 2.93850D-01 1.28209D+00 8.15883D-01
19 -6.81443D-01 -2.83308D-01 1.03746D-01 4.42407D+00 2.98530D+00 1.23659D+00 2.10245D-01 -6.00926D-01 1.54211D+00 -4.06799D+01
20 6.07373D-01 1.05953D-01 -2.27138D-02 4.87516D-02 -1.68350D+00 2.79374D+00 -2.01941D-01 1.12989D+00 9.24999D-01 -1.88481D+01
21 2.38413D-01 3.93317D-01 1.04570D+00 -6.77798D+00 -3.21876D+00 -8.18820D+00 1.39995D+00 3.65669D-01 -7.39882D-01 -3.73355D+01
22 -9.36578D-02 -1.53818D-01 8.87158D-01 -4.78837D+00 1.06424D+00 2.63416D+00 1.55938D-01 -1.63683D-01 -1.86030D+00 -1.15650D+02
23 8.62897D-02 8.03857D-01 6.89620D-01 -3.04340D+00 -8.00313D-01 1.32606D+00 -9.89906D-02 -8.19320D-01 -6.48593D-01 2.56963D+01
24 3.60615D-01 2.80106D-01 -1.80761D+00 1.15217D+01 -2.27977D+00 2.86644D+00 -1.19797D+00 1.69594D-01 2.92019D-01 -4.81998D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 7.02774D+00
12 6.99684D+00 5.00974D+01
13 7.42063D-02 -8.10733D-01 1.47051D+02
14 8.70805D-01 -1.63374D-01 -2.21412D+01 1.78202D+01
15 1.58658D-01 -4.43249D-02 -1.66830D+02 1.95383D+01 3.79111D+02
16 -6.46428D-01 7.79153D-01 1.09922D+01 -1.08316D+01 1.20467D+01 1.43364D+02
17 1.90115D-01 -5.36966D-01 -3.62795D+00 -1.61273D+00 -5.56267D+00 -9.71439D+01 1.08645D+02
18 1.70499D-02 -1.74582D-01 -1.71399D+01 1.51202D+01 -1.62226D+01 1.34407D+02 -1.60373D+02 2.86037D+02
19 -1.55004D+01 -3.64226D+01 -5.19303D-02 3.65985D-01 -1.93595D-01 -9.83623D-01 6.41379D-01 1.69240D+00 1.47703D+02
20 -1.33031D+01 -3.68846D+01 3.84213D-02 -1.03960D+00 9.26086D-02 1.57468D+00 5.03391D-01 5.06016D-02 6.37076D+01 5.26982D+01
21 -2.90156D+01 -8.41882D+01 -4.02986D-01 7.73778D-01 2.41535D-01 1.39743D+00 -1.24136D+00 4.42746D-01 1.52917D+02 1.16007D+02
22 1.71565D+01 -3.95265D+00 -4.24652D-01 -2.80656D-01 -5.48777D-01 -3.23765D-01 4.22526D-01 -1.28776D+00 -8.72389D+00 3.58685D+00
23 -5.73708D+00 -1.97428D+00 -7.84315D-01 1.79674D+00 6.24452D-01 -6.46345D-01 -8.54309D-01 -8.76378D-01 -1.36464D+01 -1.73168D+00
24 -1.12739D+00 -1.87988D+01 1.56084D+00 4.21528D-01 6.65189D-01 -3.30779D-01 -1.47263D-01 -6.08632D-01 -2.94057D+01 8.09919D+00
21 22 23 24
----- ----- ----- ----- -----
21 3.37204D+02
22 1.71890D+00 4.56812D+02
23 1.09629D+00 -7.01292D+01 2.52035D+01
24 3.47960D+00 9.83958D+00 1.96408D+00 6.22201D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -52.63 -46.78 33.86 56.77 73.08 75.63
1 -0.07284 0.07314 0.01524 -0.04985 -0.05791 -0.01925
2 0.11322 -0.06573 -0.02247 -0.17454 -0.05753 0.05119
3 -0.03266 -0.03654 -0.01096 -0.08778 0.11211 -0.11248
4 -0.07391 0.06958 0.01103 -0.06080 -0.05087 -0.01506
5 0.10184 0.03667 0.02987 -0.04201 -0.02630 -0.04079
6 -0.02673 -0.07233 0.00763 -0.01848 -0.00788 -0.10414
7 -0.08192 0.09779 0.01144 -0.10689 0.04398 -0.02663
8 0.12446 0.12477 -0.07974 0.03068 -0.02445 -0.12378
9 -0.01832 -0.07881 -0.00465 0.01549 -0.06253 -0.10666
10 -0.05783 0.03114 0.00614 -0.01659 -0.16055 0.00591
11 0.06604 0.03303 0.21743 -0.00050 0.00367 -0.02357
12 -0.02437 -0.09121 0.03577 0.01172 -0.05879 -0.09110
13 -0.07908 0.09176 0.00522 -0.10182 0.01822 -0.01981
14 0.13928 -0.06430 -0.15183 -0.20221 -0.07586 0.03723
15 -0.03806 -0.02687 -0.00564 -0.11207 0.15322 -0.11123
16 -0.06517 0.01900 -0.00135 -0.05822 -0.13662 0.01427
17 0.09244 -0.12644 0.04973 -0.23060 -0.06398 0.11067
18 -0.05098 -0.04237 0.04565 -0.11868 0.15546 -0.09488
19 -0.05159 0.03696 0.02325 0.05584 -0.22890 -0.00717
20 0.05479 -0.02868 0.30791 -0.05048 0.01732 0.03901
21 -0.02359 -0.07037 -0.00880 -0.00851 -0.02662 -0.10839
22 -0.06012 0.04369 0.01338 -0.00251 -0.15469 -0.00507
23 0.05589 0.10266 0.25602 0.08981 0.02243 -0.08657
24 -0.00811 -0.10370 0.01567 0.06476 -0.14934 -0.09113
7 8 9 10 11 12
Frequency 373.09 463.61 476.52 537.61 566.37 582.47
1 0.00473 0.01671 -0.04551 -0.06384 0.02831 0.07628
2 -0.00602 0.05539 -0.00108 -0.02879 0.08592 -0.00053
3 0.02671 0.03892 0.10708 -0.01165 -0.01038 0.05116
4 -0.00095 -0.02163 -0.04231 -0.02402 -0.00440 0.06182
5 0.00001 -0.00410 0.00579 -0.06327 -0.00499 -0.03236
6 -0.00423 0.00747 -0.07651 0.00459 0.00478 -0.03833
7 -0.00230 0.01109 -0.04746 0.06143 0.01928 -0.12329
8 0.00031 -0.04043 0.00650 0.01135 0.00142 -0.01316
9 -0.00321 -0.01445 -0.07246 -0.03872 0.00468 0.07139
10 0.02660 -0.01055 0.11755 -0.01300 -0.03114 -0.01161
11 0.00108 0.06141 -0.01215 -0.02384 -0.09024 0.00150
12 0.01810 -0.02389 0.01230 0.05511 0.02617 -0.08942
13 -0.04216 -0.13246 0.16524 -0.01516 -0.14587 0.24965
14 0.34962 0.09255 -0.10792 0.59706 -0.47657 0.27266
15 -0.02978 -0.04990 0.22544 -0.03257 -0.06556 0.11878
16 -0.05729 -0.05718 -0.26979 0.16801 -0.12781 0.02342
17 -0.52900 -0.54461 -0.04569 0.10744 -0.25554 -0.04968
18 -0.26796 -0.28867 0.21646 -0.07669 -0.11645 0.05102
19 -0.15400 0.19833 0.29904 0.17656 0.01540 -0.04206
20 0.56438 -0.57267 0.08381 0.08283 0.30211 0.00021
21 -0.09817 0.09689 -0.12391 -0.08233 -0.13480 -0.06893
22 -0.03365 -0.00458 0.11731 0.07118 0.06428 0.05389
23 -0.34997 0.08156 0.01927 0.50596 0.52012 0.36944
24 -0.10637 0.17327 0.24375 0.14117 -0.03966 -0.24358
13 14 15 16 17 18
Frequency 779.06 953.17 1045.90 1186.84 1407.68 1635.24
1 -0.01105 -0.14800 -0.06894 -0.01169 -0.05473 0.08877
2 -0.06400 -0.00333 0.02533 0.01135 -0.00404 -0.01005
3 -0.01302 0.01910 -0.06254 -0.08307 0.03688 -0.00805
4 0.01034 0.02868 0.06535 0.00472 0.19761 -0.02613
5 0.24247 -0.00779 -0.03650 -0.00055 0.01153 -0.02577
6 0.01920 0.05263 -0.04098 0.00544 -0.11275 0.04113
7 0.00106 0.04371 0.01797 0.05486 -0.02596 -0.00746
8 -0.07680 -0.00624 0.00663 -0.00995 -0.00092 0.00425
9 -0.01031 0.07597 -0.00706 0.09518 0.01440 -0.01737
10 0.00349 0.09178 0.02362 -0.06706 -0.05778 0.02173
11 -0.06800 0.01478 0.01011 0.00230 -0.00349 -0.00032
12 0.00133 -0.12080 0.08933 -0.05208 0.02818 -0.03401
13 0.04000 -0.29444 0.27213 0.35706 -0.33018 -0.42975
14 0.14634 -0.04552 0.05748 0.06824 -0.00999 0.23410
15 0.00243 -0.05140 0.11270 0.10869 -0.10894 -0.29200
16 -0.07242 -0.07960 -0.45632 -0.37386 0.01978 -0.50238
17 -0.06377 0.01084 -0.13857 -0.06580 0.02622 0.05825
18 0.01498 -0.01565 0.07022 0.08821 0.00271 0.38327
19 -0.04809 0.03836 -0.30075 0.27175 0.00272 -0.19699
20 -0.05672 0.00633 -0.16931 0.08570 0.02964 0.02600
21 0.03478 -0.09015 0.33611 -0.27066 -0.01085 0.08125
22 0.03664 0.10682 0.04826 -0.09362 -0.07125 0.02447
23 0.15792 0.07127 0.10045 -0.11710 -0.05147 0.06310
24 -0.01674 -0.26374 -0.28749 0.35486 0.33349 0.19384
19 20 21 22 23 24
Frequency 1637.36 1779.84 3574.67 3584.08 3675.44 3678.86
1 0.01977 0.03080 0.03278 0.03217 0.00121 -0.00234
2 -0.00361 -0.00929 -0.01894 -0.01694 0.00708 -0.01634
3 -0.00340 0.02136 0.00205 -0.00510 -0.03060 0.07215
4 0.04539 -0.11270 -0.00053 0.00163 -0.00122 -0.00092
5 0.00655 0.02120 -0.00216 -0.00024 0.00005 -0.00013
6 0.03475 -0.19537 0.00013 0.00269 -0.00090 0.00131
7 -0.02124 0.06240 -0.00018 -0.00109 0.00022 0.00004
8 0.00276 -0.01246 0.00023 0.00019 -0.00002 0.00002
9 -0.03425 0.10800 0.00010 -0.00188 0.00025 -0.00027
10 -0.04773 0.00329 0.01447 -0.01568 -0.06481 -0.02859
11 0.00440 0.00191 -0.01504 0.01546 -0.00553 -0.00099
12 0.06767 0.03818 -0.03015 0.03053 -0.03573 -0.01296
13 -0.15599 -0.17600 -0.19978 -0.22098 -0.12729 0.30362
14 0.06827 0.04731 0.02165 0.02365 0.02109 -0.05007
15 -0.09872 -0.08568 0.39234 0.43188 0.24045 -0.57298
16 -0.19103 0.00628 -0.24643 -0.21704 0.11553 -0.26618
17 0.02123 0.04648 0.25200 0.22028 -0.11938 0.27782
18 0.13710 0.05469 -0.41498 -0.36663 0.18749 -0.43683
19 0.58197 0.04154 0.24094 -0.24616 0.26813 0.09270
20 -0.07344 -0.05236 0.15502 -0.15773 0.18815 0.06585
21 -0.25871 0.02285 0.42738 -0.43577 0.48923 0.16857
22 -0.05188 0.01087 -0.43979 0.45579 0.63696 0.31040
23 -0.14146 -0.01613 0.06626 -0.06536 -0.11074 -0.05296
24 -0.54534 -0.19874 -0.01509 0.01710 0.01130 0.00583
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -52.633 || -0.001 -0.072 -0.046
2 -46.782 || 0.090 0.260 0.008
3 33.864 || -0.002 0.342 0.058
4 56.769 || 0.117 -0.225 -0.135
5 73.083 || 0.279 -0.012 -0.135
6 75.629 || 0.044 0.254 0.043
7 373.087 || -0.592 0.081 -1.004
8 463.611 || -0.789 -1.566 0.282
9 476.524 || -0.008 0.018 -0.034
10 537.610 || 0.934 1.779 -0.275
11 566.366 || -0.587 0.166 -1.017
12 582.471 || 0.968 0.838 -0.552
13 779.065 || 0.389 1.028 0.011
14 953.167 || -0.151 0.046 -0.337
15 1045.897 || 0.773 -0.047 -0.493
16 1186.838 || -0.163 0.040 -0.315
17 1407.677 || 2.012 0.185 -1.133
18 1635.240 || -1.455 0.412 1.000
19 1637.365 || 0.820 -0.237 -0.273
20 1779.845 || 1.635 -0.299 2.838
21 3574.673 || -0.854 0.169 0.487
22 3584.076 || -0.407 0.060 -0.671
23 3675.445 || 0.623 -0.006 0.505
24 3678.864 || 0.489 0.162 -0.655
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -52.633 || 0.000315 0.007 0.307 0.046
2 -46.782 || 0.003283 0.076 3.201 0.479
3 33.864 || 0.005221 0.120 5.090 0.761
4 56.769 || 0.003576 0.082 3.486 0.521
5 73.083 || 0.004165 0.096 4.060 0.607
6 75.629 || 0.002972 0.069 2.897 0.433
7 373.087 || 0.059136 1.364 57.649 8.621
8 463.611 || 0.136791 3.156 133.351 19.941
9 476.524 || 0.000067 0.002 0.066 0.010
10 537.610 || 0.178280 4.113 173.796 25.989
11 566.366 || 0.061015 1.408 59.481 8.895
12 582.471 || 0.084309 1.945 82.188 12.290
13 779.065 || 0.052403 1.209 51.085 7.639
14 953.167 || 0.006010 0.139 5.859 0.876
15 1045.897 || 0.036558 0.843 35.639 5.329
16 1186.838 || 0.005510 0.127 5.372 0.803
17 1407.677 || 0.232584 5.366 226.734 33.906
18 1635.240 || 0.142537 3.288 138.952 20.779
19 1637.365 || 0.034826 0.803 33.951 5.077
20 1779.845 || 0.468779 10.815 456.989 68.338
21 3574.673 || 0.043153 0.996 42.067 6.291
22 3584.076 || 0.026865 0.620 26.189 3.916
23 3675.445 || 0.027869 0.643 27.168 4.063
24 3678.864 || 0.030114 0.695 29.357 4.390
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.4676D-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 4.63709D+01
2 -9.00567D+00 1.05381D+01
3 -2.12507D+00 -1.13019D+01 5.62778D+01
4 -2.07412D+01 1.44789D+00 8.74587D-01 6.02291D+01
5 -1.71217D+00 -4.69195D+00 1.46636D+00 -1.00505D+00 1.92397D+01
6 7.18131D-01 1.16488D+00 -1.01911D+01 1.15706D+01 -6.28200D+00 7.29792D+01
7 -3.58324D+00 3.07862D-01 -4.33570D+00 -1.80051D+01 1.58859D+00 -1.64595D+01 1.71126D+01
8 3.05419D-01 1.46904D+00 -9.96678D-02 1.79611D+00 -6.62355D+00 3.44225D+00 -1.76913D+00 2.92449D+00
9 -3.13649D+00 -1.27457D-01 -5.71808D-01 -1.64404D+01 3.33829D+00 -3.68592D+01 1.83241D+01 -3.82982D+00 3.81107D+01
10 -3.16666D+00 -7.48994D-01 3.56316D+00 -1.35848D+01 -2.03971D+00 4.62539D+00 1.96957D+00 3.50573D-01 -1.05353D+00 5.61105D+01
11 -8.14432D-01 6.62028D-01 1.21908D-01 -1.04647D-01 -4.66843D+00 4.82474D-02 1.65477D-01 1.35107D+00 9.20010D-01 4.45352D-01
12 1.63944D+00 4.92688D-01 1.26857D-01 5.01642D+00 2.50237D+00 -1.72543D+01 5.97210D-02 8.20809D-01 -5.96561D+00 4.52400D+00
13 -3.72611D+01 6.35485D+00 3.89797D+01 -5.29061D+00 1.04358D+00 1.18628D+01 1.59006D+00 -3.59315D-01 -4.14256D-01 -1.97189D+00
14 1.12530D+01 -3.66305D+00 -1.01311D+01 -3.18698D+00 -8.68978D-01 -3.97751D-01 6.23170D-01 -9.30109D-01 7.41947D-01 -2.62883D-01
15 4.12799D+01 -3.47575D+00 -9.93680D+01 1.97914D+00 -5.72880D-01 3.44673D+00 -8.89223D-01 1.26359D-01 -1.10785D+00 -2.83741D-01
16 -3.73073D+01 2.42486D+01 -3.10984D+01 -2.47881D+00 5.95575D+00 -1.01551D+01 -1.89152D+00 -3.82889D-01 1.65372D-01 3.29624D-01
17 2.92429D+01 -2.86596D+01 4.63993D+01 -2.20458D+00 -1.71920D+00 -4.73610D-01 -5.64697D-01 1.28702D+00 -2.46099D-01 1.46349D-01
18 -3.01254D+01 3.95400D+01 -7.25218D+01 -3.04142D+00 -6.70643D-01 -1.17499D+00 3.60006D-01 2.75992D-01 1.29063D+00 8.24481D-01
19 -5.90406D-01 -2.98322D-01 1.35566D-01 4.39326D+00 3.03073D+00 1.31824D+00 1.63371D-01 -6.68411D-01 1.49556D+00 -4.08681D+01
20 6.39876D-01 7.80586D-02 -9.75438D-03 -3.15669D-02 -1.72899D+00 3.24545D+00 -2.07622D-01 1.17419D+00 8.27095D-01 -1.88625D+01
21 2.59451D-01 4.03954D-01 9.33401D-01 -6.77443D+00 -3.07695D+00 -8.08510D+00 1.44871D+00 2.57306D-01 -7.25932D-01 -3.74423D+01
22 -4.03698D-02 -1.67102D-01 8.77411D-01 -4.77252D+00 1.09453D+00 2.70167D+00 1.08522D-01 -1.84447D-01 -1.89853D+00 -1.15809D+02
23 1.60029D-01 8.33878D-01 7.52400D-01 -3.27111D+00 -7.93912D-01 1.06753D+00 -4.90206D-02 -8.38306D-01 -5.39117D-01 2.57525D+01
24 4.13382D-01 3.11559D-01 -1.84892D+00 1.14472D+01 -2.09528D+00 3.13230D+00 -1.18488D+00 3.16280D-02 2.73052D-01 -5.00681D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 7.02396D+00
12 6.96662D+00 5.00129D+01
13 9.31530D-02 -7.17582D-01 1.47176D+02
14 9.24567D-01 -7.19179D-02 -2.21436D+01 1.76752D+01
15 4.12680D-02 -1.30130D-01 -1.66663D+02 1.97423D+01 3.79214D+02
16 -6.55577D-01 7.35386D-01 1.11326D+01 -1.06626D+01 1.18185D+01 1.43638D+02
17 2.16333D-01 -6.24517D-01 -3.60096D+00 -1.56539D+00 -5.70297D+00 -9.71261D+01 1.08753D+02
18 -4.11156D-02 -1.80926D-01 -1.69429D+01 1.52300D+01 -1.62243D+01 1.34433D+02 -1.60529D+02 2.85977D+02
19 -1.55018D+01 -3.65266D+01 1.44924D-01 4.40054D-01 -5.18161D-01 -7.16648D-01 5.90673D-01 1.91289D+00 1.47898D+02
20 -1.33045D+01 -3.70221D+01 1.74005D-01 -1.00944D+00 -2.34926D-01 1.49065D+00 4.90304D-01 -3.11192D-02 6.36913D+01 5.27596D+01
21 -2.90821D+01 -8.42948D+01 -1.32819D-01 9.12145D-01 1.08830D-01 1.49525D+00 -1.41702D+00 5.84546D-01 1.53010D+02 1.15836D+02
22 1.71419D+01 -4.01322D+00 -2.90225D-01 -8.53305D-02 -7.38047D-01 -1.30487D-01 4.44423D-01 -1.12308D+00 -8.59991D+00 3.50501D+00
23 -5.75944D+00 -1.99077D+00 -6.34010D-01 1.81122D+00 4.71113D-01 -6.70928D-01 -8.50310D-01 -6.87564D-01 -1.36218D+01 -1.65050D+00
24 -1.17225D+00 -1.89867D+01 1.83238D+00 5.64089D-01 3.02026D-01 -1.85401D-01 -3.62040D-01 -4.24204D-01 -2.92638D+01 7.97278D+00
21 22 23 24
----- ----- ----- ----- -----
21 3.37281D+02
22 1.83172D+00 4.56886D+02
23 1.15912D+00 -7.01798D+01 2.51288D+01
24 3.54639D+00 9.95909D+00 2.13744D+00 6.23445D+01
center of mass
--------------
x = 0.03289672 y = 0.05576039 z = 0.06176267
moments of inertia (a.u.)
------------------
164.461141931032 -5.368182362462 5.339530396782
-5.368182362462 330.418862598097 19.252335795678
5.339530396782 19.252335795678 173.485094499529
Rotational Constants
--------------------
A= 0.374168 cm-1 ( 0.538333 K)
B= 0.344794 cm-1 ( 0.496070 K)
C= 0.180848 cm-1 ( 0.260194 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 39.930 kcal/mol ( 0.063632 au)
Thermal correction to Energy = 42.691 kcal/mol ( 0.068033 au)
Thermal correction to Enthalpy = 43.283 kcal/mol ( 0.068976 au)
Total Entropy = 66.518 cal/mol-K
- Translational = 38.180 cal/mol-K (mol. weight = 60.0323)
- Rotational = 23.741 cal/mol-K (symmetry # = 1)
- Vibrational = 4.597 cal/mol-K
Cv (constant volume heat capacity) = 15.337 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 9.378 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 -0.01018 -0.07868 0.00487 0.00660 -0.00404 -0.10208
2 0.23109 -0.00117 -0.01371 0.00791 -0.00211 0.00003
3 0.00849 0.14163 -0.01117 0.00069 -0.06784 -0.10618
4 -0.00083 -0.07270 0.00028 0.00212 -0.00095 -0.10692
5 0.06708 0.00069 0.06433 0.09051 -0.00177 0.00098
6 -0.00157 0.03698 -0.00401 0.00182 -0.12137 -0.02368
7 -0.00524 0.00672 0.00748 0.00134 0.03945 -0.16949
8 -0.01917 0.00465 -0.00681 0.23154 0.00299 0.00137
9 -0.00797 -0.00855 -0.01556 0.01691 -0.14424 0.01256
10 0.01399 -0.16487 -0.01321 -0.00139 -0.04778 -0.03443
11 0.00962 -0.00235 0.23030 -0.00116 -0.00730 0.00145
12 -0.00372 -0.01143 0.01743 -0.01572 -0.14665 0.01406
13 0.00604 -0.01118 0.00040 -0.00318 0.03039 -0.15553
14 0.27254 0.00107 -0.13531 0.07568 0.00195 -0.00032
15 0.01324 0.17599 -0.00303 -0.01012 -0.05056 -0.13352
16 0.04090 -0.13617 -0.02571 -0.01469 -0.03304 -0.05744
17 0.29606 -0.00405 0.03575 -0.09473 -0.00553 -0.00027
18 0.01898 0.17501 0.03937 -0.05229 -0.05227 -0.13373
19 -0.03108 -0.22773 0.00682 0.02140 -0.08000 0.01576
20 0.07532 -0.00548 0.28867 -0.11223 -0.01109 0.00116
21 -0.00460 0.02419 -0.01621 0.01498 -0.12754 -0.01329
22 -0.00626 -0.16235 -0.00233 0.00776 -0.04660 -0.03614
23 -0.10776 -0.00109 0.28913 0.05536 -0.00717 0.00214
24 -0.01413 -0.08586 -0.00100 0.00851 -0.18406 0.07329
7 8 9 10 11 12
P.Frequency 375.37 461.62 473.20 538.80 567.08 581.74
1 0.00378 -0.03722 -0.02968 -0.06677 0.03263 0.07443
2 -0.00832 -0.04817 0.03267 -0.02279 0.08766 -0.00259
3 0.02607 0.02613 0.10809 -0.00746 -0.00877 0.05396
4 -0.00210 -0.00575 -0.04960 -0.02501 -0.00302 0.06107
5 0.00072 0.00950 0.00371 -0.06189 0.00016 -0.03044
6 -0.00248 -0.05059 -0.06099 0.00143 0.00388 -0.04020
7 -0.00142 -0.03507 -0.03302 0.06024 0.01435 -0.12514
8 -0.00106 0.04123 -0.01345 0.01158 0.00080 -0.01281
9 -0.00340 -0.02906 -0.07125 -0.04247 0.00747 0.06884
10 0.02054 0.07267 0.09280 -0.00912 -0.03020 -0.00548
11 0.00618 -0.05638 0.02429 -0.03165 -0.08929 0.00064
12 0.01661 0.02492 -0.00488 0.05751 0.02273 -0.08926
13 -0.04471 0.19533 0.05619 -0.01581 -0.14214 0.25464
14 0.37119 -0.15158 -0.06755 0.54859 -0.51165 0.26747
15 -0.03343 0.16256 0.15651 -0.02277 -0.06117 0.12537
16 -0.05133 -0.10528 -0.26209 0.14111 -0.13893 0.01422
17 -0.53826 0.40899 -0.33998 0.10389 -0.26621 -0.04882
18 -0.27714 0.35214 0.01883 -0.06339 -0.11254 0.05996
19 -0.15573 -0.01691 0.35290 0.18860 -0.00269 -0.02835
20 0.54660 0.53517 -0.24275 0.11093 0.31036 0.00112
21 -0.09323 -0.14625 -0.04972 -0.09723 -0.13093 -0.07375
22 -0.03873 0.05929 0.09044 0.08217 0.05834 0.06045
23 -0.34146 -0.10734 0.02814 0.54614 0.47559 0.37308
24 -0.10571 -0.01432 0.29730 0.14507 -0.05398 -0.23496
13 14 15 16 17 18
P.Frequency 778.59 954.06 1051.28 1187.86 1405.90 1635.17
1 -0.01331 -0.14838 -0.06851 -0.01124 -0.05430 0.08995
2 -0.06451 -0.00254 0.02494 0.01113 -0.00419 -0.01049
3 -0.01074 0.01897 -0.06137 -0.08280 0.03709 -0.00876
4 0.00973 0.02799 0.06561 0.00499 0.19742 -0.00893
5 0.24275 -0.00995 -0.03619 0.00001 0.01164 -0.02222
6 0.02056 0.05270 -0.04070 0.00503 -0.11295 0.05212
7 0.00131 0.04373 0.01737 0.05484 -0.02573 -0.01459
8 -0.07705 -0.00581 0.00680 -0.01007 -0.00105 0.00491
9 -0.01031 0.07622 -0.00786 0.09514 0.01461 -0.02870
10 0.00655 0.09114 0.02411 -0.06741 -0.05770 0.00446
11 -0.06760 0.01523 0.00972 0.00230 -0.00370 0.00125
12 0.00174 -0.12098 0.08856 -0.05063 0.02724 -0.00908
13 0.03668 -0.29294 0.27222 0.35965 -0.33197 -0.45685
14 0.13675 -0.05342 0.05348 0.06879 -0.01026 0.24048
15 0.00458 -0.05013 0.11305 0.10991 -0.10942 -0.30781
16 -0.07674 -0.08138 -0.45834 -0.37591 0.01752 -0.53717
17 -0.06170 0.01239 -0.13976 -0.06543 0.02263 0.06165
18 0.01973 -0.01386 0.07235 0.08974 0.00197 0.40692
19 -0.04154 0.03734 -0.30250 0.27280 -0.00052 0.01452
20 -0.06148 0.01292 -0.16943 0.08384 0.02640 0.00155
21 0.03459 -0.09227 0.33687 -0.26973 -0.00830 -0.01329
22 0.03902 0.10495 0.04865 -0.09347 -0.07116 0.00557
23 0.15449 0.06253 0.09715 -0.11405 -0.05094 0.01134
24 -0.01508 -0.26350 -0.29076 0.35403 0.33483 -0.00310
19 20 21 22 23 24
P.Frequency 1637.79 1780.89 3574.26 3585.11 3676.33 3679.53
1 -0.01194 0.03103 -0.03189 0.03302 0.00080 -0.00237
2 -0.00007 -0.00908 0.01837 -0.01741 0.00981 -0.01496
3 -0.00002 0.02125 -0.00184 -0.00510 -0.04091 0.06698
4 0.05270 -0.11271 0.00072 0.00152 -0.00101 -0.00118
5 0.01440 0.02141 0.00213 -0.00033 0.00017 -0.00014
6 0.01840 -0.19502 -0.00005 0.00258 -0.00094 0.00120
7 -0.01785 0.06222 0.00011 -0.00108 0.00022 0.00005
8 0.00126 -0.01176 -0.00020 0.00021 -0.00008 0.00002
9 -0.02669 0.10761 -0.00015 -0.00188 0.00027 -0.00023
10 -0.05227 0.00320 -0.01407 -0.01637 -0.05995 -0.03772
11 0.00431 0.00202 0.01555 0.01494 -0.00539 -0.00181
12 0.07543 0.03809 0.03151 0.02908 -0.03353 -0.01819
13 -0.00146 -0.17865 0.19491 -0.22694 -0.16470 0.28334
14 -0.01828 0.05372 -0.02123 0.02437 0.02823 -0.04669
15 0.00643 -0.08795 -0.38280 0.44307 0.31174 -0.53540
16 -0.00649 0.00333 0.23937 -0.22359 0.15923 -0.24389
17 0.00114 0.04453 -0.24429 0.22681 -0.16479 0.25555
18 -0.00176 0.05592 0.40251 -0.37721 0.25919 -0.40105
19 0.61349 0.04265 -0.25059 -0.23556 0.25209 0.13235
20 -0.07678 -0.05478 -0.16154 -0.15043 0.17595 0.09375
21 -0.27063 0.02371 -0.44517 -0.41591 0.45958 0.24030
22 -0.05756 0.01160 0.44462 0.45381 0.58370 0.39847
23 -0.15646 -0.01366 -0.06649 -0.06587 -0.10166 -0.06816
24 -0.57732 -0.20189 0.01619 0.01601 0.01055 0.00775
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.028 0.269 0.052
2 -0.000 || 0.235 0.012 -0.126
3 -0.000 || -0.023 0.221 0.046
4 0.000 || -0.018 -0.441 -0.084
5 0.000 || 0.116 0.007 -0.072
6 0.000 || 0.177 -0.004 -0.112
7 375.369 || -0.582 0.078 -0.981
8 461.620 || 0.574 1.213 -0.268
9 473.202 || -0.513 -0.946 0.148
10 538.802 || 0.926 1.815 -0.331
11 567.083 || -0.655 0.057 -1.021
12 581.744 || 0.980 0.848 -0.538
13 778.593 || 0.383 1.006 0.034
14 954.057 || -0.137 0.064 -0.338
15 1051.283 || 0.770 -0.058 -0.482
16 1187.855 || -0.156 0.046 -0.324
17 1405.904 || 1.997 0.177 -1.131
18 1635.170 || -1.085 0.303 0.866
19 1637.788 || 1.279 -0.368 -0.596
20 1780.885 || 1.635 -0.303 2.834
21 3574.264 || 0.837 -0.167 -0.511
22 3585.110 || -0.421 0.065 -0.655
23 3676.332 || 0.561 -0.032 0.601
24 3679.532 || 0.580 0.160 -0.570
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.003292 0.076 3.209 0.480
2 -0.000 || 0.003084 0.071 3.006 0.450
3 -0.000 || 0.002240 0.052 2.183 0.326
4 0.000 || 0.008737 0.202 8.518 1.274
5 0.000 || 0.000813 0.019 0.793 0.119
6 0.000 || 0.001896 0.044 1.849 0.276
7 375.369 || 0.056689 1.308 55.263 8.264
8 461.620 || 0.081126 1.872 79.085 11.826
9 473.202 || 0.051125 1.179 49.839 7.453
10 538.802 || 0.184649 4.260 180.005 26.918
11 567.083 || 0.063888 1.474 62.281 9.313
12 581.744 || 0.085409 1.970 83.261 12.451
13 778.593 || 0.050269 1.160 49.005 7.328
14 954.057 || 0.005939 0.137 5.789 0.866
15 1051.283 || 0.035897 0.828 34.994 5.233
16 1187.855 || 0.005695 0.131 5.552 0.830
17 1405.904 || 0.229658 5.298 223.882 33.479
18 1635.170 || 0.087497 2.019 85.297 12.755
19 1637.788 || 0.092203 2.127 89.884 13.441
20 1780.885 || 0.467839 10.793 456.073 68.201
21 3574.264 || 0.042886 0.989 41.807 6.252
22 3585.110 || 0.026422 0.610 25.757 3.852
23 3676.332 || 0.029348 0.677 28.610 4.278
24 3679.532 || 0.029738 0.686 28.990 4.335
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 3709.6s wall: 3710.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: unknown
solvname_long: unknown
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 6.000 2.096
3 8.000 1.576
4 7.000 2.126
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.49098072 -0.09865840 0.05679037 2.126
2 0.11750056 0.04070600 0.20827975 2.096
3 1.26325435 -0.16486731 2.18900840 1.576
4 1.31062076 0.43436919 -2.08812193 2.126
5 -3.35527919 0.04604975 1.74515638 1.172
6 -3.36228710 0.81613963 -1.36523697 1.172
7 0.44619172 -0.17964617 -3.66784208 1.172
8 3.18342208 0.10629566 -2.03017663 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 88, 0 ) 0
2 ( 40, 0 ) 0
3 ( 65, 0 ) 0
4 ( 86, 0 ) 0
5 ( 20, 0 ) 0
6 ( 23, 0 ) 0
7 ( 20, 0 ) 0
8 ( 21, 0 ) 0
number of -cosmo- surface points = 363
molecular surface = 100.881 angstrom**2
molecular volume = 67.705 angstrom**3
G(cav/disp) = 1.364 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 32
Alpha electrons : 16
Beta electrons : 16
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: 156
number of shells: 68
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 13.0 434
C 0.70 49 12.0 434
O 0.60 49 12.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 376
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:gorgon
Time after variat. SCF: 8966.8
Time prior to 1st pass: 8966.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253448
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -225.3593566073 -3.49D+02 1.35D-07 3.62D-10 8977.8
d= 0,ls=0.0,diis 2 -225.3593566073 6.53D-11 9.03D-08 1.04D-09 8988.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251968
Stack Space remaining (MW): 62.26 62258180
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -225.3775312565 -1.82D-02 2.50D-03 1.13D-02 9002.0
d= 0,ls=0.0,diis 2 -225.3801667332 -2.64D-03 3.93D-04 1.52D-02 9015.0
d= 0,ls=0.0,diis 3 -225.3814646094 -1.30D-03 1.84D-04 1.87D-03 9028.2
d= 0,ls=0.0,diis 4 -225.3816170192 -1.52D-04 5.37D-05 9.47D-05 9041.3
d= 0,ls=0.0,diis 5 -225.3816256330 -8.61D-06 1.61D-05 2.34D-05 9054.5
d= 0,ls=0.0,diis 6 -225.3816282076 -2.57D-06 2.34D-06 4.61D-07 9067.6
d= 0,ls=0.0,diis 7 -225.3816282484 -4.08D-08 8.05D-07 7.77D-08 9080.6
Total DFT energy = -225.381628248392
One electron energy = -551.851505960932
Coulomb energy = 231.803418575353
Exchange-Corr. energy = -29.391610895422
Nuclear repulsion energy = 123.719403329451
Numeric. integr. density = 31.999997450308
Total iterative time = 113.8s
COSMO solvation results
-----------------------
gas phase energy = -225.3593566073
sol phase energy = -225.3816282484
(electrostatic) solvation energy = 0.0222716411 ( 13.98 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 4 Occ=2.000000D+00 E=-1.031814D+01
MO Center= 6.2D-02, 2.2D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565286 2 C s 31 0.453192 2 C s
Vector 5 Occ=2.000000D+00 E=-1.073064D+00
MO Center= 3.7D-01, -3.3D-02, 6.4D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425750 3 O s 68 0.275579 3 O s
35 0.261646 2 C s
Vector 6 Occ=2.000000D+00 E=-9.326915D-01
MO Center= -1.4D-01, 5.7D-02, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.306427 1 N s 93 0.304968 4 N s
64 -0.251011 3 O s 68 -0.185652 3 O s
10 0.151484 1 N s 97 0.150802 4 N s
Vector 7 Occ=2.000000D+00 E=-8.869478D-01
MO Center= -2.6D-01, 7.9D-02, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356459 1 N s 93 -0.357672 4 N s
10 0.182046 1 N s 97 -0.182384 4 N s
Vector 8 Occ=2.000000D+00 E=-6.190191D-01
MO Center= -2.1D-01, 6.8D-02, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.326785 2 C s 7 0.190309 1 N px
68 -0.160363 3 O s
Vector 9 Occ=2.000000D+00 E=-5.563752D-01
MO Center= -2.8D-01, 8.1D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208570 4 N pz 36 0.178740 2 C px
7 -0.161409 1 N px
Vector 10 Occ=2.000000D+00 E=-5.423401D-01
MO Center= -1.8D-01, 6.5D-02, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.201240 1 N pz 94 0.172234 4 N px
64 -0.162534 3 O s
Vector 11 Occ=2.000000D+00 E=-4.716504D-01
MO Center= -2.2D-01, 7.3D-02, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.239207 4 N px 9 -0.190432 1 N pz
118 -0.173830 5 H s 148 0.174414 8 H s
90 0.166951 4 N px
Vector 12 Occ=2.000000D+00 E=-4.513528D-01
MO Center= 4.6D-01, -4.9D-02, 8.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275611 3 O pz 68 0.271000 3 O s
63 0.197416 3 O pz 71 0.192431 3 O pz
64 0.188642 3 O s 38 -0.182805 2 C pz
65 0.158684 3 O px
Vector 13 Occ=2.000000D+00 E=-4.467115D-01
MO Center= 1.4D-01, 6.8D-03, 2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.245312 2 C py 66 0.218921 3 O py
70 0.187860 3 O py 33 0.165881 2 C py
Vector 14 Occ=2.000000D+00 E=-3.089479D-01
MO Center= 3.7D-01, -3.2D-02, 6.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.250280 3 O py 65 0.242684 3 O px
69 0.228510 3 O px 70 0.229256 3 O py
62 0.171888 3 O py 61 0.168760 3 O px
Vector 15 Occ=2.000000D+00 E=-2.897041D-01
MO Center= 2.2D-01, -3.5D-02, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.249077 3 O px 69 0.236077 3 O px
66 -0.186363 3 O py 70 -0.173708 3 O py
61 0.172679 3 O px 8 0.161864 1 N py
67 -0.161987 3 O pz 71 -0.153076 3 O pz
Vector 16 Occ=2.000000D+00 E=-2.889550D-01
MO Center= -2.5D-01, 1.0D-01, -5.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.299216 4 N py 99 -0.274820 4 N py
8 0.273392 1 N py 12 0.251693 1 N py
91 -0.203052 4 N py 4 0.185618 1 N py
Vector 17 Occ=0.000000D+00 E=-1.103691D-02
MO Center= -4.1D-01, 1.0D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.571116 6 H s 140 0.560661 7 H s
120 0.533881 5 H s 150 0.523168 8 H s
72 -0.487210 3 O s 14 -0.477428 1 N s
101 -0.479758 4 N s 39 0.322393 2 C s
46 0.294385 2 C pz 44 0.178497 2 C px
Vector 18 Occ=0.000000D+00 E= 1.286885D-02
MO Center= -2.1D-01, 6.6D-02, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.031713 5 H s 150 -1.029680 8 H s
44 0.818525 2 C px 140 -0.750457 7 H s
130 0.744582 6 H s 15 0.496701 1 N px
46 -0.469541 2 C pz 41 -0.439510 2 C py
104 -0.421365 4 N pz 37 -0.264962 2 C py
Vector 19 Occ=0.000000D+00 E= 2.370356D-02
MO Center= -2.0D-02, 3.4D-02, -6.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.326825 5 H s 150 -1.303049 8 H s
41 0.504765 2 C py 44 0.407489 2 C px
102 0.368357 4 N px 17 -0.349555 1 N pz
37 0.264894 2 C py 46 -0.249295 2 C pz
70 -0.198382 3 O py 33 0.182778 2 C py
Vector 20 Occ=0.000000D+00 E= 2.966535D-02
MO Center= -3.3D-01, 9.2D-02, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.896056 2 C s 130 -1.392336 6 H s
140 -1.368184 7 H s 120 1.076234 5 H s
150 1.076520 8 H s 72 -0.796034 3 O s
17 -0.663049 1 N pz 39 0.614840 2 C s
101 -0.511655 4 N s 104 -0.513411 4 N pz
Vector 21 Occ=0.000000D+00 E= 5.206786D-02
MO Center= -3.5D-01, 9.5D-02, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.326037 6 H s 140 -2.332654 7 H s
120 -1.106726 5 H s 150 1.105151 8 H s
45 1.041711 2 C py 44 0.912051 2 C px
17 0.711927 1 N pz 102 -0.592164 4 N px
104 -0.538053 4 N pz 16 -0.510978 1 N py
Vector 22 Occ=0.000000D+00 E= 5.808599D-02
MO Center= 3.2D-01, -5.4D-02, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.957003 2 C s 72 -2.651539 3 O s
120 -1.912223 5 H s 150 -1.888062 8 H s
39 1.159410 2 C s 46 1.046833 2 C pz
14 -0.648237 1 N s 101 -0.638600 4 N s
44 0.600113 2 C px 130 0.591948 6 H s
Vector 23 Occ=0.000000D+00 E= 6.400052D-02
MO Center= -2.6D-02, 7.3D-02, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.818014 2 C py 140 1.597083 7 H s
130 -1.588824 6 H s 150 -1.105245 8 H s
120 1.039112 5 H s 102 0.556869 4 N px
17 -0.466152 1 N pz 103 -0.407945 4 N py
15 0.382205 1 N px 16 -0.380129 1 N py
Vector 24 Occ=0.000000D+00 E= 7.833078D-02
MO Center= -5.1D-02, 4.0D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.317115 2 C s 14 -4.753379 1 N s
101 -4.738162 4 N s 46 -4.402280 2 C pz
44 -2.552163 2 C px 140 -1.990776 7 H s
130 -1.969531 6 H s 72 1.176033 3 O s
102 1.113802 4 N px 15 -1.055837 1 N px
Vector 25 Occ=0.000000D+00 E= 1.111116D-01
MO Center= 1.9D-01, -1.2D-03, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.824182 2 C px 14 5.897555 1 N s
101 -5.913093 4 N s 46 -3.884207 2 C pz
120 3.889773 5 H s 150 -3.892136 8 H s
130 -1.033429 6 H s 140 1.034105 7 H s
15 0.916536 1 N px 104 -0.764619 4 N pz
Vector 26 Occ=0.000000D+00 E= 1.246194D-01
MO Center= -2.6D-01, 8.6D-02, -4.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.450537 2 C s 101 -1.819046 4 N s
14 -1.773509 1 N s 43 1.550614 2 C s
16 -1.333268 1 N py 103 1.290579 4 N py
35 -0.599978 2 C s 129 0.570016 6 H s
139 0.563283 7 H s 46 -0.548543 2 C pz
Vector 27 Occ=0.000000D+00 E= 1.339457D-01
MO Center= -5.9D-01, 1.8D-01, -8.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -2.039929 8 H s 39 2.015424 2 C s
129 -1.670571 6 H s 101 1.591780 4 N s
102 1.509957 4 N px 44 -1.355857 2 C px
119 -1.302857 5 H s 97 1.265265 4 N s
43 1.198236 2 C s 15 -1.184011 1 N px
Vector 28 Occ=0.000000D+00 E= 1.341680D-01
MO Center= -4.2D-01, 6.6D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.008081 2 C px 17 2.310510 1 N pz
104 -1.926155 4 N pz 46 -1.737277 2 C pz
14 1.626785 1 N s 139 -1.608963 7 H s
119 -1.542027 5 H s 150 -1.320121 8 H s
130 1.166760 6 H s 10 1.042789 1 N s
Vector 29 Occ=0.000000D+00 E= 1.449759D-01
MO Center= -5.0D-01, 1.2D-01, -8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.378979 1 N s 101 2.348719 4 N s
43 2.279668 2 C s 39 2.124989 2 C s
15 -1.859438 1 N px 104 -1.743498 4 N pz
120 -1.681374 5 H s 150 -1.688760 8 H s
10 -1.242565 1 N s 97 -1.226294 4 N s
Vector 30 Occ=0.000000D+00 E= 1.575358D-01
MO Center= -4.8D-01, 1.1D-01, -8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.955945 4 N px 17 -2.231568 1 N pz
15 2.099906 1 N px 140 -1.812450 7 H s
130 1.749971 6 H s 101 1.337974 4 N s
14 -1.287671 1 N s 120 1.148823 5 H s
150 -1.126135 8 H s 119 1.099857 5 H s
Vector 31 Occ=0.000000D+00 E= 1.683776D-01
MO Center= -4.9D-01, 1.2D-01, -8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.471198 2 C s 130 -2.426517 6 H s
140 -2.327184 7 H s 120 2.159803 5 H s
150 2.143904 8 H s 17 -1.712437 1 N pz
101 -1.632482 4 N s 14 -1.574653 1 N s
104 -1.582355 4 N pz 39 1.154390 2 C s
Vector 32 Occ=0.000000D+00 E= 1.846457D-01
MO Center= -3.4D-01, 1.0D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -3.427626 7 H s 130 3.376377 6 H s
17 2.545046 1 N pz 102 -2.425850 4 N px
150 2.172336 8 H s 120 -2.135165 5 H s
16 -1.551022 1 N py 14 -1.509404 1 N s
101 1.474901 4 N s 104 -1.427066 4 N pz
Vector 33 Occ=0.000000D+00 E= 1.993695D-01
MO Center= -1.7D-01, 6.3D-02, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.451006 4 N s 14 4.404877 1 N s
139 3.715347 7 H s 129 -3.685415 6 H s
102 2.733943 4 N px 17 -2.614303 1 N pz
16 2.310653 1 N py 45 -2.029632 2 C py
103 1.934674 4 N py 119 1.193640 5 H s
Vector 34 Occ=0.000000D+00 E= 2.029361D-01
MO Center= -1.4D-01, 4.3D-02, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.417927 2 C s 39 3.411825 2 C s
14 -2.878588 1 N s 101 -2.866820 4 N s
17 -2.592032 1 N pz 119 2.452993 5 H s
129 -2.437556 6 H s 149 2.423226 8 H s
139 -2.394849 7 H s 72 -2.072729 3 O s
Vector 35 Occ=0.000000D+00 E= 2.154025D-01
MO Center= -2.0D-02, 3.7D-02, -3.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.898186 1 N s 101 -5.755592 4 N s
119 -3.505329 5 H s 149 3.502023 8 H s
17 2.161008 1 N pz 104 -1.707519 4 N pz
102 -1.537914 4 N px 73 1.443969 3 O px
75 -0.841873 3 O pz 15 0.724196 1 N px
Vector 36 Occ=0.000000D+00 E= 2.267197D-01
MO Center= 6.9D-01, -8.6D-02, 1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.304224 2 C s 14 -5.348378 1 N s
101 -5.356606 4 N s 75 -3.213504 3 O pz
104 -2.668178 4 N pz 17 -2.091811 1 N pz
72 1.924438 3 O s 15 -1.901927 1 N px
73 -1.857918 3 O px 46 1.761244 2 C pz
Vector 37 Occ=0.000000D+00 E= 2.449401D-01
MO Center= -5.3D-02, 2.6D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.667510 4 N s 14 -5.073355 1 N s
15 -4.157960 1 N px 44 -3.387725 2 C px
102 -3.171120 4 N px 104 3.139698 4 N pz
97 -2.555596 4 N s 10 2.461800 1 N s
46 2.460624 2 C pz 150 2.209775 8 H s
Vector 38 Occ=0.000000D+00 E= 2.458082D-01
MO Center= -2.7D-01, 9.7D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.206062 2 C s 14 -11.105197 1 N s
101 -10.306787 4 N s 39 7.763854 2 C s
46 -4.471291 2 C pz 139 3.795449 7 H s
72 -3.695290 3 O s 129 3.680827 6 H s
44 -2.929737 2 C px 17 2.500003 1 N pz
Vector 39 Occ=0.000000D+00 E= 2.582716D-01
MO Center= 4.3D-01, -4.7D-02, 7.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.920397 2 C py 74 -2.261396 3 O py
102 2.233902 4 N px 101 -2.189227 4 N s
14 2.143493 1 N s 17 -1.898923 1 N pz
119 1.550516 5 H s 149 -1.530986 8 H s
15 1.375489 1 N px 10 -1.161977 1 N s
Vector 40 Occ=0.000000D+00 E= 2.890970D-01
MO Center= -1.6D-01, 6.2D-02, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.204523 1 N s 101 7.172354 4 N s
39 -4.418921 2 C s 43 -3.497685 2 C s
72 -2.956110 3 O s 46 2.609661 2 C pz
149 -1.965137 8 H s 119 -1.948135 5 H s
44 1.534643 2 C px 97 1.324919 4 N s
Vector 41 Occ=0.000000D+00 E= 3.044504D-01
MO Center= 6.3D-01, 8.4D-03, 4.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.202468 1 N s 72 -8.716248 3 O s
43 -6.737023 2 C s 44 4.486008 2 C px
101 3.353635 4 N s 46 2.981622 2 C pz
39 2.950053 2 C s 15 2.148126 1 N px
119 -1.968207 5 H s 140 1.976451 7 H s
Vector 42 Occ=0.000000D+00 E= 3.050083D-01
MO Center= 1.3D-01, -7.6D-02, 8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.066198 4 N s 14 -11.124358 1 N s
44 -8.370108 2 C px 46 6.075123 2 C pz
120 -3.037834 5 H s 73 2.747213 3 O px
149 -2.714341 8 H s 150 2.723194 8 H s
40 -2.269111 2 C px 104 2.063255 4 N pz
Vector 43 Occ=0.000000D+00 E= 3.837177D-01
MO Center= -6.7D-02, 4.4D-02, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.812234 4 N s 14 1.795663 1 N s
44 1.743012 2 C px 40 -1.258938 2 C px
129 -1.220218 6 H s 139 1.210873 7 H s
46 -1.031361 2 C pz 100 1.013020 4 N pz
130 0.890436 6 H s 140 -0.891656 7 H s
Vector 44 Occ=0.000000D+00 E= 4.182710D-01
MO Center= 2.4D-02, 2.8D-02, 4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.731319 3 O s 42 -3.278449 2 C pz
119 -2.627865 5 H s 149 -2.611751 8 H s
39 -2.376480 2 C s 129 1.954673 6 H s
139 1.936923 7 H s 40 -1.903167 2 C px
46 -1.606794 2 C pz 102 1.567061 4 N px
Vector 45 Occ=0.000000D+00 E= 4.982831D-01
MO Center= -1.8D-01, 6.4D-02, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.298245 2 C s 43 7.564600 2 C s
101 -5.069554 4 N s 14 -5.040700 1 N s
35 -4.786335 2 C s 56 -2.589998 2 C dyy
58 -2.545209 2 C dzz 72 -2.550472 3 O s
53 -2.498915 2 C dxx 15 -2.087953 1 N px
Vector 46 Occ=0.000000D+00 E= 4.993500D-01
MO Center= -3.0D-01, 8.5D-02, -4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.533340 6 H s 139 -2.501051 7 H s
40 2.191016 2 C px 44 2.007748 2 C px
104 -1.826997 4 N pz 15 1.806638 1 N px
119 1.385240 5 H s 42 -1.357986 2 C pz
149 -1.356788 8 H s 97 -1.290704 4 N s
Vector 47 Occ=0.000000D+00 E= 5.491787D-01
MO Center= -4.4D-01, 1.2D-01, -7.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.355548 2 C s 14 -8.836520 1 N s
101 -8.825445 4 N s 43 6.826093 2 C s
10 -4.599282 1 N s 97 -4.566776 4 N s
35 -3.853558 2 C s 119 3.506994 5 H s
149 3.504350 8 H s 42 -2.762820 2 C pz
center of mass
--------------
x = 0.03289672 y = 0.05576039 z = 0.06176267
moments of inertia (a.u.)
------------------
164.461141931032 -5.368182362462 5.339530396782
-5.368182362462 330.418862598097 19.252335795678
5.339530396782 19.252335795678 173.485094499529
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000
1 1 0 0 -1.039231 -0.249899 -0.249899 -0.539434
1 0 1 0 0.181673 -0.941219 -0.941219 2.064112
1 0 0 1 -1.796104 -0.510215 -0.510215 -0.775674
2 2 0 0 -14.080453 -57.642451 -57.642451 101.204449
2 1 1 0 -1.703931 -1.565721 -1.565721 1.427511
2 1 0 1 -3.120892 2.061055 2.061055 -7.243003
2 0 2 0 -19.542240 -10.935139 -10.935139 2.328038
2 0 1 1 0.821833 5.318604 5.318604 -9.815374
2 0 0 2 -17.296558 -54.459688 -54.459688 91.622819
Task times cpu: 114.4s wall: 114.4s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C1H4N2O1-66299.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 16 is plotted
max element 0.36885213041261200
Task times cpu: 1.5s wall: 1.5s
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-b3lyp-C1H4N2O1-66299.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 17 is plotted
max element 0.12197525966065230
Task times cpu: 1.5s wall: 1.5s
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: 1.34e+04 1.34e+04 1.03e+08 8.27e+05 3.33e+06 0 0 6.68e+05
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.16e+11 1.90e+09 1.14e+10 0.00e+00 0.00e+00 5.35e+06
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: 7592832 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 26 55
current total bytes 0 0
maximum total bytes 80104 33183688
maximum total K-bytes 81 33184
maximum total M-bytes 1 34
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, 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: 9084.0s wall: 9089.4s
##################### 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.