Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=25385
archive.emsl.pnl.gov:chemdb2/51/81/dft-b3lyp-C5H10N2O3-46471.out-2016-4-13-4:11:45
argument 1 = /dtemp/bylaska/SNWC/tntjob_46471/dft-C5H10N2O3-47179-2016-4-13-9:31:17.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_46471
title "swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade "
#vtag= resubmitjob:1 osmiles:NC(=O)CC[C@@H](C(=O)O)N:osmiles
echo
start dft-b3lyp-C5H10N2O3-46471
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
N -2.90908066 1.50000396 -0.13748204
C -1.55912689 1.35312633 -0.20249450
O -0.91774141 1.80805053 -1.14051711
C -0.93786783 0.60408705 0.96706293
C 0.58811962 0.70284885 1.09954553
C 1.43718668 -0.19434189 0.17675794
H 2.45197507 -0.18510725 0.58008807
C 0.99367850 -1.66963921 0.28929530
O 0.76258716 -2.20940187 1.34212986
O 0.90167279 -2.29018359 -0.88818099
N 1.50161699 0.19282602 -1.24149246
H -3.38249993 1.90763625 -0.92568753
H -3.45649636 1.06502911 0.58260251
H -1.24628292 -0.44272520 0.90308682
H -1.39422754 0.98350960 1.88415943
H 0.83519484 0.42174655 2.12209177
H 0.90586247 1.73668268 0.96120281
H 1.12933011 -1.58728562 -1.54692348
H 2.38106046 0.63584502 -1.46498204
H 0.75079937 0.84079242 -1.47003051
end
basis "ao basis" cartesian print
* 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 2.096000 2.096000 2.096000 1.172000 2.096000 1.576000 1.576000 2.126000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
================================================================================
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 = g151
program = /dtemp/bylaska/bin/nwchem
date = Wed Apr 13 02:32:10 2016
compiled = Mon_Mar_28_11:49:51_2016
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28078
ga revision = 10636
input = /dtemp/bylaska/SNWC/tntjob_46471/dft-C5H10N2O3-47179-2016-4-13-9:31:17.nw
prefix = dft-b3lyp-C5H10N2O3-46471.
data base = /dtemp/bylaska/SNWC/tntjob_46471/dft-b3lyp-C5H10N2O3-46471.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_46471
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
--------------------------------------------------------------------------------
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 -2.88634423 1.49397651 -0.14339542
2 C 6.0000 -1.53639046 1.34709888 -0.20840788
3 O 8.0000 -0.89500498 1.80202308 -1.14643049
4 C 6.0000 -0.91513140 0.59805960 0.96114955
5 C 6.0000 0.61085605 0.69682140 1.09363215
6 C 6.0000 1.45992311 -0.20036934 0.17084456
7 H 1.0000 2.47471150 -0.19113470 0.57417469
8 C 6.0000 1.01641493 -1.67566666 0.28338192
9 O 8.0000 0.78532359 -2.21542932 1.33621648
10 O 8.0000 0.92440922 -2.29621104 -0.89409437
11 N 7.0000 1.52435342 0.18679857 -1.24740584
12 H 1.0000 -3.35976350 1.90160880 -0.93160091
13 H 1.0000 -3.43375993 1.05900166 0.57668913
14 H 1.0000 -1.22354649 -0.44875265 0.89717344
15 H 1.0000 -1.37149111 0.97748215 1.87824605
16 H 1.0000 0.85793127 0.41571910 2.11617839
17 H 1.0000 0.92859890 1.73065523 0.95528943
18 H 1.0000 1.15206654 -1.59331307 -1.55283686
19 H 1.0000 2.40379689 0.62981757 -1.47089542
20 H 1.0000 0.77353580 0.83476497 -1.47594389
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.0320998877
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
20
geometry
N -2.88634423 1.49397651 -0.14339542
C -1.53639046 1.34709888 -0.20840788
O -0.89500498 1.80202308 -1.14643049
C -0.91513140 0.59805960 0.96114955
C 0.61085605 0.69682140 1.09363215
C 1.45992311 -0.20036934 0.17084456
H 2.47471150 -0.19113470 0.57417469
C 1.01641493 -1.67566666 0.28338192
O 0.78532359 -2.21542932 1.33621648
O 0.92440922 -2.29621104 -0.89409437
N 1.52435342 0.18679857 -1.24740584
H -3.35976350 1.90160880 -0.93160091
H -3.43375993 1.05900166 0.57668913
H -1.22354649 -0.44875265 0.89717344
H -1.37149111 0.97748215 1.87824605
H 0.85793127 0.41571910 2.11617839
H 0.92859890 1.73065523 0.95528943
H 1.15206654 -1.59331307 -1.55283686
H 2.40379689 0.62981757 -1.47089542
H 0.77353580 0.83476497 -1.47594389
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 N | 2.56904 | 1.35948
3 O | 2 C | 2.31306 | 1.22402
4 C | 2 C | 2.87517 | 1.52148
5 C | 4 C | 2.90056 | 1.53491
6 C | 5 C | 2.91374 | 1.54188
7 H | 6 C | 2.06366 | 1.09204
8 C | 6 C | 2.91892 | 1.54462
9 O | 8 C | 2.27805 | 1.20549
10 O | 8 C | 2.52120 | 1.33416
11 N | 6 C | 2.78084 | 1.47156
12 H | 1 N | 1.90062 | 1.00576
13 H | 1 N | 1.89669 | 1.00369
14 H | 4 C | 2.06580 | 1.09317
15 H | 4 C | 2.06430 | 1.09238
16 H | 5 C | 2.05769 | 1.08888
17 H | 5 C | 2.06050 | 1.09037
18 H | 10 O | 1.87058 | 0.98987
19 H | 11 N | 1.90819 | 1.00977
20 H | 11 N | 1.92327 | 1.01775
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 N | 12 H | 118.28
2 C | 1 N | 13 H | 121.94
12 H | 1 N | 13 H | 118.76
1 N | 2 C | 3 O | 121.12
1 N | 2 C | 4 C | 114.95
3 O | 2 C | 4 C | 123.92
2 C | 4 C | 5 C | 116.14
2 C | 4 C | 14 H | 108.13
2 C | 4 C | 15 H | 107.68
5 C | 4 C | 14 H | 110.31
5 C | 4 C | 15 H | 108.69
14 H | 4 C | 15 H | 105.30
4 C | 5 C | 6 C | 117.28
4 C | 5 C | 16 H | 106.86
4 C | 5 C | 17 H | 109.86
6 C | 5 C | 16 H | 106.67
6 C | 5 C | 17 H | 108.38
16 H | 5 C | 17 H | 107.33
5 C | 6 C | 7 H | 106.60
5 C | 6 C | 8 C | 110.73
5 C | 6 C | 11 N | 116.60
7 H | 6 C | 8 C | 104.36
7 H | 6 C | 11 N | 108.24
8 C | 6 C | 11 N | 109.52
6 C | 8 C | 9 O | 123.12
6 C | 8 C | 10 O | 113.56
9 O | 8 C | 10 O | 123.32
8 C | 10 O | 18 H | 103.96
6 C | 11 N | 19 H | 111.52
6 C | 11 N | 20 H | 110.59
19 H | 11 N | 20 H | 108.27
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
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 -2.88634423 1.49397651 -0.14339542
2 C 6.0000 -1.53639046 1.34709888 -0.20840788
3 O 8.0000 -0.89500498 1.80202308 -1.14643049
4 C 6.0000 -0.91513140 0.59805960 0.96114955
5 C 6.0000 0.61085605 0.69682140 1.09363215
6 C 6.0000 1.45992311 -0.20036934 0.17084456
7 H 1.0000 2.47471150 -0.19113470 0.57417469
8 C 6.0000 1.01641493 -1.67566666 0.28338192
9 O 8.0000 0.78532359 -2.21542932 1.33621648
10 O 8.0000 0.92440922 -2.29621104 -0.89409437
11 N 7.0000 1.52435342 0.18679857 -1.24740584
12 H 1.0000 -3.35976350 1.90160880 -0.93160091
13 H 1.0000 -3.43375993 1.05900166 0.57668913
14 H 1.0000 -1.22354649 -0.44875265 0.89717344
15 H 1.0000 -1.37149111 0.97748215 1.87824605
16 H 1.0000 0.85793127 0.41571910 2.11617839
17 H 1.0000 0.92859890 1.73065523 0.95528943
18 H 1.0000 1.15206654 -1.59331307 -1.55283686
19 H 1.0000 2.40379689 0.62981757 -1.47089542
20 H 1.0000 0.77353580 0.83476497 -1.47594389
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.0320998877
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Basis "ao basis" -> "ao basis" (cartesian)
-----
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
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
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
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
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66305E-06
Largest S eigenvalue : 6.66305E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -526.29306420
Non-variational initial energy
------------------------------
Total energy = -532.206790
1-e energy = -1833.744038
2-e energy = 738.505149
HOMO = -0.312116
LUMO = 0.010949
Time after variat. SCF: 7.5
Time prior to 1st pass: 7.5
Grid integrated density: 77.999430906475
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249708
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -531.5763795624 -1.09D+03 2.35D-01 3.49D+00 12.5
d= 0,ls=0.0,diis 2 -531.1432606566 4.33D-01 2.14D-01 8.79D+00 17.6
d= 0,ls=0.0,diis 3 -531.9153533449 -7.72D-01 2.11D-02 5.44D-01 22.4
d= 0,ls=0.0,diis 4 -531.9478415517 -3.25D-02 1.76D-03 1.72D-01 27.2
d= 0,ls=0.0,diis 5 -531.9626828640 -1.48D-02 3.69D-04 5.37D-03 32.1
d= 0,ls=0.0,diis 6 -531.9631032972 -4.20D-04 6.23D-05 7.04D-04 37.0
Resetting Diis
d= 0,ls=0.0,diis 7 -531.9631692274 -6.59D-05 1.78D-05 5.27D-05 41.8
d= 0,ls=0.0,diis 8 -531.9631738221 -4.59D-06 1.44D-05 8.78D-06 46.7
d= 0,ls=0.0,diis 9 -531.9631712291 2.59D-06 8.87D-06 3.77D-05 51.6
d= 0,ls=0.0,diis 10 -531.9631746235 -3.39D-06 1.28D-06 4.13D-07 56.5
d= 0,ls=0.0,diis 11 -531.9631746653 -4.18D-08 2.29D-07 7.35D-09 61.3
Total DFT energy = -531.963174665333
One electron energy = -1842.051109509393
Coulomb energy = 817.644506622825
Exchange-Corr. energy = -70.588671666497
Nuclear repulsion energy = 563.032099887731
Numeric. integr. density = 78.000037999228
Total iterative time = 53.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.019372D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565200 5 C s 118 0.452858 5 C s
Vector 11 Occ=2.000000D+00 E=-1.097894D+00
MO Center= 9.4D-01, -2.0D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.412192 10 O s 252 0.248539 10 O s
219 0.245809 9 O s 190 0.233146 8 C s
Vector 12 Occ=2.000000D+00 E=-1.065483D+00
MO Center= -1.3D+00, 1.6D+00, -7.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.438452 3 O s 68 0.298016 3 O s
35 0.239988 2 C s 60 -0.150903 3 O s
6 0.150025 1 N s
Vector 13 Occ=2.000000D+00 E=-1.016863D+00
MO Center= 9.0D-01, -2.0D+00, 4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.417056 9 O s 248 -0.306702 10 O s
223 0.296003 9 O s 252 -0.194902 10 O s
Vector 14 Occ=2.000000D+00 E=-9.328230D-01
MO Center= -2.5D+00, 1.5D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456216 1 N s 10 0.242204 1 N s
64 -0.213780 3 O s 2 -0.158882 1 N s
68 -0.157574 3 O s
Vector 15 Occ=2.000000D+00 E=-9.079416D-01
MO Center= 1.4D+00, 1.6D-01, -7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.425069 11 N s 151 0.237226 6 C s
281 0.213552 11 N s
Vector 16 Occ=2.000000D+00 E=-8.054533D-01
MO Center= -1.2D-01, 6.1D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312407 4 C s 122 0.283929 5 C s
277 -0.163853 11 N s
Vector 17 Occ=2.000000D+00 E=-7.278229D-01
MO Center= 3.1D-01, 2.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281560 6 C s 93 -0.235531 4 C s
101 0.179991 4 C s 277 -0.177267 11 N s
Vector 18 Occ=2.000000D+00 E=-6.572799D-01
MO Center= -1.4D-02, 3.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.251903 5 C s 35 -0.195615 2 C s
151 -0.181777 6 C s 190 -0.173624 8 C s
Vector 19 Occ=2.000000D+00 E=-6.060076D-01
MO Center= -1.3D+00, 6.0D-01, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.221293 1 N px 35 0.208226 2 C s
190 -0.167065 8 C s 3 0.152623 1 N px
Vector 20 Occ=2.000000D+00 E=-5.896192D-01
MO Center= 5.9D-01, -1.4D+00, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.283372 10 O pz 247 0.193468 10 O pz
255 0.189296 10 O pz 190 0.166743 8 C s
Vector 21 Occ=2.000000D+00 E=-5.628751D-01
MO Center= -2.1D+00, 1.1D+00, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237346 1 N pz 312 0.179817 13 H s
302 -0.178174 12 H s 5 0.168480 1 N pz
Vector 22 Occ=2.000000D+00 E=-5.354572D-01
MO Center= 1.2D+00, 4.7D-02, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209746 11 N px 152 0.169413 6 C px
Vector 23 Occ=2.000000D+00 E=-5.169982D-01
MO Center= -3.1D-01, 6.2D-01, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.153466 4 C s
Vector 24 Occ=2.000000D+00 E=-4.979130D-01
MO Center= -7.2D-03, 1.2D-01, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.269673 4 C s 190 -0.151327 8 C s
Vector 25 Occ=2.000000D+00 E=-4.883986D-01
MO Center= 2.8D-01, 3.3D-01, -7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.146566 11 N pz 154 0.143724 6 C pz
Vector 26 Occ=2.000000D+00 E=-4.696220D-01
MO Center= 2.0D-01, 9.2D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.123761 4 C s 382 0.122804 20 H s
38 0.120070 2 C pz 278 -0.117168 11 N px
65 0.111855 3 O px
Vector 27 Occ=2.000000D+00 E=-4.470729D-01
MO Center= 1.1D-01, -6.9D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165822 4 C s
Vector 28 Occ=2.000000D+00 E=-4.376067D-01
MO Center= -3.3D-02, 8.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.203280 3 O s 67 -0.180177 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.324016D-01
MO Center= 4.0D-01, -9.3D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.198336 9 O pz 223 0.198825 9 O s
Vector 30 Occ=2.000000D+00 E=-4.168584D-01
MO Center= 1.5D-01, -2.3D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.150310 4 C px
Vector 31 Occ=2.000000D+00 E=-3.919988D-01
MO Center= 2.7D-02, -1.3D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.174154 4 C s 250 0.160886 10 O py
Vector 32 Occ=2.000000D+00 E=-3.832742D-01
MO Center= -7.6D-02, 5.4D-01, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.168065 16 H s 125 0.153299 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.640632D-01
MO Center= 8.0D-01, -1.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.204994 6 C px 176 0.187445 7 H s
94 0.171806 4 C px 123 -0.166972 5 C px
Vector 34 Occ=2.000000D+00 E=-3.597076D-01
MO Center= 4.9D-01, -4.4D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.187759 10 O py 124 0.174192 5 C py
254 -0.150608 10 O py
Vector 35 Occ=2.000000D+00 E=-3.143760D-01
MO Center= 8.3D-01, -2.0D+00, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.291760 10 O px 220 -0.286512 9 O px
101 0.278493 4 C s 253 0.269116 10 O px
224 -0.248388 9 O px 159 -0.205391 6 C s
245 0.199592 10 O px 216 -0.195750 9 O px
Vector 36 Occ=2.000000D+00 E=-3.031113D-01
MO Center= 8.0D-01, -3.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188458 11 N pz 283 0.185385 11 N py
279 0.181222 11 N py 284 0.179415 11 N pz
221 0.158643 9 O py
Vector 37 Occ=2.000000D+00 E=-3.012736D-01
MO Center= -2.0D+00, 1.6D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289159 1 N py 12 0.268975 1 N py
66 -0.232138 3 O py 70 -0.211097 3 O py
4 0.193568 1 N py 13 0.163897 1 N pz
9 0.162938 1 N pz 62 -0.158960 3 O py
Vector 38 Occ=2.000000D+00 E=-2.836411D-01
MO Center= -5.8D-01, 8.9D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.279793 3 O px 69 0.269160 3 O px
61 0.194627 3 O px 67 0.166785 3 O pz
71 0.157734 3 O pz
Vector 39 Occ=2.000000D+00 E=-2.560422D-01
MO Center= 1.0D+00, -1.0D+00, 7.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.256085 9 O py 225 0.240600 9 O py
279 -0.206811 11 N py 283 -0.200295 11 N py
101 -0.191006 4 C s 217 0.177950 9 O py
Vector 40 Occ=0.000000D+00 E=-2.606550D-02
MO Center= -2.3D+00, 1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.074818 5 C s 159 1.929239 6 C s
334 -1.232122 15 H s 102 -0.975388 4 C px
314 -0.902358 13 H s 43 0.755176 2 C s
304 -0.676145 12 H s 285 -0.626484 11 N s
104 0.560726 4 C pz 44 -0.469470 2 C px
Vector 41 Occ=0.000000D+00 E=-1.743692D-02
MO Center= 7.2D-01, 5.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.717477 4 C s 159 -2.290612 6 C s
130 -1.446511 5 C s 178 1.365233 7 H s
43 -1.219196 2 C s 44 -0.899786 2 C px
354 0.691224 17 H s 374 0.676312 19 H s
314 -0.672574 13 H s 104 -0.647517 4 C pz
Vector 42 Occ=0.000000D+00 E=-1.161431D-02
MO Center= -1.4D+00, 1.2D+00, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.753648 15 H s 324 -1.361380 14 H s
104 -1.063600 4 C pz 103 -0.943797 4 C py
43 -0.727192 2 C s 159 0.650031 6 C s
178 -0.637105 7 H s 160 0.525333 6 C px
130 0.503142 5 C s 131 -0.441824 5 C px
Vector 43 Occ=0.000000D+00 E= 6.360865D-03
MO Center= -5.5D-01, 1.2D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.846469 2 C s 334 -1.613448 15 H s
344 -1.492151 16 H s 304 1.358841 12 H s
101 -1.228269 4 C s 104 1.137436 4 C pz
374 0.985572 19 H s 198 0.858618 8 C s
133 0.829406 5 C pz 44 0.741038 2 C px
Vector 44 Occ=0.000000D+00 E= 9.073703D-03
MO Center= 2.4D-01, -7.0D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.565757 8 C s 133 1.326519 5 C pz
161 1.328483 6 C py 344 -1.155517 16 H s
324 -1.091602 14 H s 304 1.043190 12 H s
374 -0.906140 19 H s 44 0.802014 2 C px
130 -0.671133 5 C s 200 0.674148 8 C py
Vector 45 Occ=0.000000D+00 E= 1.772192D-02
MO Center= -2.6D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.260353 4 C s 159 -3.196199 6 C s
130 -3.166147 5 C s 354 3.135547 17 H s
43 -2.947935 2 C s 198 2.076691 8 C s
104 -1.625898 4 C pz 178 -1.539678 7 H s
285 1.522725 11 N s 160 1.485911 6 C px
Vector 46 Occ=0.000000D+00 E= 2.324186D-02
MO Center= 1.2D+00, -7.7D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.971326 7 H s 101 -2.768491 4 C s
160 -2.686058 6 C px 43 2.446630 2 C s
104 2.059018 4 C pz 162 -1.882414 6 C pz
334 -1.820752 15 H s 44 1.728254 2 C px
130 -1.373204 5 C s 384 -1.161689 20 H s
Vector 47 Occ=0.000000D+00 E= 2.662111D-02
MO Center= -4.6D-01, 3.1D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.413662 4 C s 198 3.844145 8 C s
159 -2.989396 6 C s 130 -2.813394 5 C s
43 -2.375288 2 C s 344 -2.026362 16 H s
354 2.019911 17 H s 314 2.007833 13 H s
304 -1.450878 12 H s 133 1.436160 5 C pz
Vector 48 Occ=0.000000D+00 E= 4.134551D-02
MO Center= -4.6D-01, 7.3D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.985029 17 H s 101 4.692784 4 C s
324 -4.020591 14 H s 334 3.970963 15 H s
132 3.131813 5 C py 344 2.922749 16 H s
103 -2.870267 4 C py 133 -2.240366 5 C pz
102 1.906284 4 C px 178 -1.847692 7 H s
Vector 49 Occ=0.000000D+00 E= 4.697815D-02
MO Center= 2.8D-01, -1.6D-01, 3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.666581 4 C s 344 -3.640548 16 H s
198 -3.146467 8 C s 334 3.114919 15 H s
324 -2.808657 14 H s 285 2.638203 11 N s
104 -2.481723 4 C pz 364 2.191353 18 H s
159 -2.040640 6 C s 354 1.948615 17 H s
Vector 50 Occ=0.000000D+00 E= 5.135507D-02
MO Center= -3.0D-01, 4.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.510544 4 C s 159 -9.467424 6 C s
130 -7.929939 5 C s 344 3.672424 16 H s
285 3.487542 11 N s 102 3.370097 4 C px
160 3.355964 6 C px 178 -3.190281 7 H s
131 3.048527 5 C px 314 2.391750 13 H s
Vector 51 Occ=0.000000D+00 E= 6.366214D-02
MO Center= -1.2D-01, 7.2D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.592340 4 C s 43 -8.565490 2 C s
159 -4.493586 6 C s 384 4.329497 20 H s
44 -3.826880 2 C px 178 3.346086 7 H s
198 2.880724 8 C s 46 -2.792162 2 C pz
324 -2.742035 14 H s 45 2.724984 2 C py
Vector 52 Occ=0.000000D+00 E= 6.872964D-02
MO Center= -5.4D-03, -6.6D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.503966 2 C s 198 6.384721 8 C s
130 -4.975417 5 C s 200 2.924532 8 C py
101 -2.754456 4 C s 104 2.304813 4 C pz
14 -2.263250 1 N s 161 1.965204 6 C py
45 -1.845063 2 C py 132 1.546806 5 C py
Vector 53 Occ=0.000000D+00 E= 7.929917D-02
MO Center= -4.8D-01, 8.9D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.504438 2 C s 101 -8.286442 4 C s
46 3.713866 2 C pz 14 -3.053874 1 N s
102 2.878659 4 C px 354 -2.880200 17 H s
132 2.827725 5 C py 344 2.369735 16 H s
159 2.005594 6 C s 103 -1.970807 4 C py
Vector 54 Occ=0.000000D+00 E= 8.445305D-02
MO Center= -8.9D-01, 6.6D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.611062 5 C s 102 -5.854418 4 C px
198 -4.980011 8 C s 43 -4.465353 2 C s
159 3.799192 6 C s 334 -3.808671 15 H s
101 3.412164 4 C s 344 3.122379 16 H s
384 -2.927054 20 H s 44 -2.892727 2 C px
Vector 55 Occ=0.000000D+00 E= 8.997335D-02
MO Center= 1.2D+00, 4.9D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.583242 6 C s 101 -11.505173 4 C s
43 10.662306 2 C s 198 8.522910 8 C s
285 -6.682898 11 N s 130 4.959454 5 C s
102 -4.199900 4 C px 178 -4.200847 7 H s
161 3.785617 6 C py 334 -3.670512 15 H s
Vector 56 Occ=0.000000D+00 E= 9.722429D-02
MO Center= 5.3D-02, 1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.420999 4 C s 14 -4.564789 1 N s
324 -4.128522 14 H s 44 -4.102952 2 C px
285 3.540281 11 N s 43 3.296011 2 C s
130 -3.207138 5 C s 162 3.140095 6 C pz
160 3.039970 6 C px 178 -2.770017 7 H s
Vector 57 Occ=0.000000D+00 E= 9.801354D-02
MO Center= -5.3D-01, -2.5D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.978739 1 N s 200 2.674392 8 C py
44 2.451818 2 C px 45 2.237927 2 C py
101 -2.234499 4 C s 324 2.115855 14 H s
103 -2.032987 4 C py 43 -1.721805 2 C s
161 1.693780 6 C py 104 -1.669119 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.040006D-01
MO Center= 4.2D-01, -3.3D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.450314 4 C s 43 26.225159 2 C s
104 9.798204 4 C pz 159 8.225147 6 C s
160 -7.339118 6 C px 178 6.237013 7 H s
46 6.198344 2 C pz 45 -4.423810 2 C py
285 -4.346337 11 N s 132 3.180161 5 C py
Vector 59 Occ=0.000000D+00 E= 1.100183D-01
MO Center= -9.6D-01, 7.6D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -6.408721 16 H s 198 6.308299 8 C s
133 6.245666 5 C pz 101 -5.051929 4 C s
102 -4.920158 4 C px 44 4.653655 2 C px
160 -3.241802 6 C px 46 3.085481 2 C pz
159 2.959913 6 C s 304 2.755541 12 H s
Vector 60 Occ=0.000000D+00 E= 1.171354D-01
MO Center= 8.2D-02, 9.0D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 4.141487 20 H s 374 -3.722480 19 H s
46 3.196055 2 C pz 101 -3.129154 4 C s
104 -3.136712 4 C pz 44 -2.998289 2 C px
162 -2.941341 6 C pz 334 2.632141 15 H s
285 -2.515516 11 N s 72 2.328777 3 O s
Vector 61 Occ=0.000000D+00 E= 1.204895D-01
MO Center= 1.1D+00, -5.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.406533 4 C s 130 13.000764 5 C s
43 -12.679392 2 C s 198 -12.188646 8 C s
162 -6.718091 6 C pz 161 -6.070076 6 C py
201 5.663277 8 C pz 131 5.534598 5 C px
160 4.854292 6 C px 104 -4.711096 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.217974D-01
MO Center= 1.2D+00, 1.2D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.693763 5 C s 101 12.917364 4 C s
159 -11.608906 6 C s 198 10.317981 8 C s
178 -7.654467 7 H s 43 -6.915108 2 C s
160 6.045606 6 C px 162 5.684789 6 C pz
285 4.302746 11 N s 354 4.254468 17 H s
Vector 63 Occ=0.000000D+00 E= 1.313991D-01
MO Center= 3.6D-01, -3.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.793161 4 C s 159 -17.568054 6 C s
198 16.412708 8 C s 43 -14.542791 2 C s
130 -11.399900 5 C s 162 -7.377647 6 C pz
131 6.974187 5 C px 200 4.895276 8 C py
46 -4.511729 2 C pz 161 4.158913 6 C py
Vector 64 Occ=0.000000D+00 E= 1.327043D-01
MO Center= -3.3D-01, 4.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.004293 4 C s 159 -14.406966 6 C s
130 -9.385744 5 C s 198 8.717845 8 C s
102 6.606746 4 C px 131 4.641325 5 C px
285 4.492937 11 N s 354 -4.368254 17 H s
160 3.964313 6 C px 43 -3.875245 2 C s
Vector 65 Occ=0.000000D+00 E= 1.366205D-01
MO Center= -5.7D-02, 1.0D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.991546 4 C s 43 -12.318901 2 C s
159 -10.354416 6 C s 160 8.144246 6 C px
324 -5.903339 14 H s 46 -5.179157 2 C pz
285 5.109535 11 N s 130 -4.017556 5 C s
354 3.875349 17 H s 178 -3.760441 7 H s
Vector 66 Occ=0.000000D+00 E= 1.386106D-01
MO Center= 5.8D-01, 5.7D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.662498 4 C s 133 -8.297971 5 C pz
344 7.797167 16 H s 354 -7.738564 17 H s
161 -6.902782 6 C py 131 6.118570 5 C px
159 -5.602428 6 C s 132 5.386985 5 C py
43 -4.859149 2 C s 14 2.819086 1 N s
Vector 67 Occ=0.000000D+00 E= 1.410236D-01
MO Center= 5.2D-01, 5.8D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.597308 4 C s 131 13.732981 5 C px
159 -12.680174 6 C s 198 -12.169296 8 C s
161 -10.905146 6 C py 102 8.814491 4 C px
132 -6.373451 5 C py 162 -5.042518 6 C pz
354 4.480129 17 H s 324 4.396662 14 H s
Vector 68 Occ=0.000000D+00 E= 1.500787D-01
MO Center= -1.8D+00, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.565059 2 C s 198 -7.800706 8 C s
101 -6.409822 4 C s 103 -5.741603 4 C py
46 3.652704 2 C pz 160 3.328664 6 C px
314 -3.321691 13 H s 324 -3.117391 14 H s
178 -3.074604 7 H s 102 3.012711 4 C px
Vector 69 Occ=0.000000D+00 E= 1.576587D-01
MO Center= -2.9D-01, 3.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.952878 2 C s 101 -23.753268 4 C s
198 -21.948375 8 C s 159 12.172260 6 C s
161 -9.621800 6 C py 103 -8.820542 4 C py
130 8.061975 5 C s 44 7.593011 2 C px
324 -7.474768 14 H s 200 -6.603381 8 C py
Vector 70 Occ=0.000000D+00 E= 1.622252D-01
MO Center= -1.6D+00, 7.5D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.872863 4 C s 159 -13.024019 6 C s
130 -9.711011 5 C s 160 6.066302 6 C px
334 -5.563718 15 H s 344 5.539321 16 H s
102 4.102647 4 C px 178 -3.659352 7 H s
314 3.634235 13 H s 324 -3.242954 14 H s
Vector 71 Occ=0.000000D+00 E= 1.707651D-01
MO Center= -4.5D-01, 1.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.311522 4 C s 43 -26.082397 2 C s
159 -22.263810 6 C s 104 -8.215078 4 C pz
131 8.090895 5 C px 160 6.406574 6 C px
46 -5.705960 2 C pz 130 -5.409011 5 C s
14 5.186581 1 N s 285 5.101851 11 N s
Vector 72 Occ=0.000000D+00 E= 1.749837D-01
MO Center= -4.7D-01, -2.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.742848 4 C s 159 -14.272656 6 C s
43 -13.391538 2 C s 130 -8.823367 5 C s
324 6.720345 14 H s 44 6.430054 2 C px
131 6.147254 5 C px 14 5.921103 1 N s
103 5.944787 4 C py 104 -4.083159 4 C pz
Vector 73 Occ=0.000000D+00 E= 1.791830D-01
MO Center= -1.2D-01, 6.3D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.986091 2 C s 101 -5.899436 4 C s
46 4.258887 2 C pz 44 3.984089 2 C px
344 3.742705 16 H s 285 -3.540422 11 N s
178 -2.745195 7 H s 287 -2.737130 11 N py
159 2.698557 6 C s 17 -2.405095 1 N pz
Vector 74 Occ=0.000000D+00 E= 1.822850D-01
MO Center= 8.1D-01, 5.6D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.103613 4 C s 133 -7.062369 5 C pz
159 -6.950294 6 C s 161 -4.836672 6 C py
104 4.590029 4 C pz 344 4.374697 16 H s
131 4.305077 5 C px 334 -4.309853 15 H s
103 3.439745 4 C py 46 -3.316311 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.877591D-01
MO Center= 4.9D-01, -2.2D-01, 5.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.890430 2 C s 101 -11.110227 4 C s
132 9.401785 5 C py 103 -7.741252 4 C py
130 -7.723453 5 C s 198 6.008819 8 C s
324 -5.584113 14 H s 162 5.319403 6 C pz
102 5.110233 4 C px 354 -4.668402 17 H s
Vector 76 Occ=0.000000D+00 E= 2.003687D-01
MO Center= 4.4D-02, 6.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.063913 4 C s 43 6.906110 2 C s
160 -6.641050 6 C px 324 -6.045140 14 H s
132 5.793553 5 C py 198 5.630077 8 C s
103 -5.420270 4 C py 178 5.392115 7 H s
133 4.709590 5 C pz 159 4.164560 6 C s
Vector 77 Occ=0.000000D+00 E= 2.062664D-01
MO Center= 4.0D-01, 3.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.465231 8 C s 130 -19.492399 5 C s
43 12.416521 2 C s 159 -8.053591 6 C s
285 7.739341 11 N s 44 7.456607 2 C px
133 6.600994 5 C pz 384 -6.172402 20 H s
161 5.950481 6 C py 200 5.631612 8 C py
Vector 78 Occ=0.000000D+00 E= 2.124247D-01
MO Center= 2.3D-02, 9.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.846683 4 C s 159 -17.243755 6 C s
43 -13.402534 2 C s 130 -8.382874 5 C s
198 7.628554 8 C s 131 7.390009 5 C px
102 6.623216 4 C px 334 4.268838 15 H s
46 -4.204467 2 C pz 104 -4.204644 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.190948D-01
MO Center= -1.7D-02, 4.5D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.550273 2 C s 131 12.161484 5 C px
101 -11.727739 4 C s 104 10.714728 4 C pz
161 -8.487249 6 C py 162 -7.937389 6 C pz
46 7.830039 2 C pz 102 6.512362 4 C px
285 -6.112882 11 N s 198 -5.146844 8 C s
Vector 80 Occ=0.000000D+00 E= 2.212844D-01
MO Center= -3.2D-01, 9.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.669045 4 C s 159 -22.209822 6 C s
130 -17.284228 5 C s 43 -12.073675 2 C s
198 12.045135 8 C s 102 7.855430 4 C px
131 7.185675 5 C px 132 -6.645086 5 C py
104 -6.509239 4 C pz 133 5.829524 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.240587D-01
MO Center= 2.1D-01, -1.2D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.677189 4 C s 159 -26.745595 6 C s
102 17.121594 4 C px 130 -14.479258 5 C s
131 12.804942 5 C px 285 8.443184 11 N s
161 -7.367747 6 C py 133 -6.801077 5 C pz
43 -6.322760 2 C s 44 -5.320889 2 C px
Vector 82 Occ=0.000000D+00 E= 2.308039D-01
MO Center= 1.3D+00, 1.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.957816 5 C s 198 -15.044328 8 C s
159 10.726573 6 C s 162 -10.753218 6 C pz
43 -10.188633 2 C s 161 -8.560094 6 C py
384 -6.606601 20 H s 285 -6.064294 11 N s
132 -5.510539 5 C py 101 5.098118 4 C s
Vector 83 Occ=0.000000D+00 E= 2.372655D-01
MO Center= 5.3D-01, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.442888 8 C s 101 -25.168926 4 C s
43 24.784898 2 C s 130 -15.397894 5 C s
161 12.791440 6 C py 285 -7.318528 11 N s
104 6.822583 4 C pz 200 6.378961 8 C py
44 4.631082 2 C px 155 4.319017 6 C s
Vector 84 Occ=0.000000D+00 E= 2.447666D-01
MO Center= 2.8D-01, -3.8D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.300167 5 C s 159 14.271304 6 C s
43 -13.507503 2 C s 285 -11.627147 11 N s
101 -8.324376 4 C s 131 -7.960763 5 C px
14 6.643387 1 N s 102 -5.630474 4 C px
104 -5.218277 4 C pz 194 3.843526 8 C s
Vector 85 Occ=0.000000D+00 E= 2.509979D-01
MO Center= -8.2D-01, 7.4D-01, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.906546 2 C s 101 -8.392720 4 C s
159 6.445976 6 C s 198 6.360445 8 C s
14 -5.832000 1 N s 285 -4.445179 11 N s
104 4.291023 4 C pz 344 4.108637 16 H s
132 3.908919 5 C py 44 -3.752315 2 C px
Vector 86 Occ=0.000000D+00 E= 2.661705D-01
MO Center= -1.7D-01, 4.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.006604 4 C s 43 -38.198907 2 C s
159 -25.151380 6 C s 198 15.730281 8 C s
131 10.669334 5 C px 160 9.901295 6 C px
130 -7.988154 5 C s 162 -7.844515 6 C pz
104 -7.491852 4 C pz 103 7.364568 4 C py
Vector 87 Occ=0.000000D+00 E= 2.717561D-01
MO Center= -5.5D-01, 5.5D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.781863 1 N s 43 -16.471450 2 C s
44 7.898811 2 C px 198 6.437490 8 C s
101 -6.139772 4 C s 39 -5.903251 2 C s
133 5.701141 5 C pz 161 4.584393 6 C py
344 -3.769797 16 H s 178 3.402386 7 H s
Vector 88 Occ=0.000000D+00 E= 2.803884D-01
MO Center= 5.5D-01, -1.2D+00, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.621568 2 C s 102 15.151035 4 C px
159 -14.771391 6 C s 101 12.402824 4 C s
131 11.833056 5 C px 130 -11.061905 5 C s
198 -9.434882 8 C s 160 7.639238 6 C px
161 -5.818331 6 C py 178 -4.760361 7 H s
Vector 89 Occ=0.000000D+00 E= 2.807031D-01
MO Center= 3.9D-01, -2.6D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.879331 4 C s 130 -12.152905 5 C s
159 -11.881489 6 C s 102 9.388712 4 C px
285 9.335400 11 N s 162 8.987218 6 C pz
160 8.116280 6 C px 14 7.196469 1 N s
178 -5.839747 7 H s 103 -4.848438 4 C py
Vector 90 Occ=0.000000D+00 E= 2.852394D-01
MO Center= 7.8D-01, 6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.152895 6 C px 162 6.585037 6 C pz
131 -6.428087 5 C px 104 -5.435550 4 C pz
159 5.176565 6 C s 178 -5.196790 7 H s
43 -4.421603 2 C s 102 -4.062350 4 C px
324 -3.536627 14 H s 44 3.485333 2 C px
Vector 91 Occ=0.000000D+00 E= 2.916589D-01
MO Center= 4.1D-01, -1.8D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.245113 4 C s 159 -24.095305 6 C s
285 14.298561 11 N s 43 -13.133152 2 C s
102 12.458952 4 C px 160 11.870414 6 C px
131 11.351750 5 C px 161 -9.085674 6 C py
198 -7.901346 8 C s 130 -7.724195 5 C s
Vector 92 Occ=0.000000D+00 E= 3.003234D-01
MO Center= -2.3D-01, 3.2D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.401621 4 C s 159 -19.180377 6 C s
43 -13.558372 2 C s 198 -11.545180 8 C s
131 8.431076 5 C px 132 -7.660708 5 C py
160 6.368920 6 C px 285 6.162085 11 N s
161 -5.646903 6 C py 104 -5.347196 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.055176D-01
MO Center= -7.0D-01, 5.8D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.729121 2 C s 130 -17.980595 5 C s
198 12.550407 8 C s 14 -7.265938 1 N s
46 7.278875 2 C pz 159 -6.888218 6 C s
132 6.410805 5 C py 103 -4.898744 4 C py
101 -4.588429 4 C s 285 4.323968 11 N s
Vector 94 Occ=0.000000D+00 E= 3.123892D-01
MO Center= 4.4D-01, -6.7D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.870423 4 C s 43 28.432515 2 C s
198 -16.435413 8 C s 159 11.297719 6 C s
14 -8.475925 1 N s 46 6.494996 2 C pz
161 -6.187161 6 C py 103 -5.433656 4 C py
285 -4.796520 11 N s 160 4.760415 6 C px
Vector 95 Occ=0.000000D+00 E= 3.172222D-01
MO Center= -4.3D-01, 6.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.678988 4 C s 43 -13.965205 2 C s
44 -8.660754 2 C px 159 -7.833520 6 C s
133 -6.212806 5 C pz 46 -5.278791 2 C pz
198 5.116383 8 C s 160 4.977443 6 C px
17 4.915805 1 N pz 102 4.655319 4 C px
Vector 96 Occ=0.000000D+00 E= 3.242266D-01
MO Center= 3.2D-01, -9.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.487680 4 C s 198 -12.172559 8 C s
285 -9.500141 11 N s 162 -9.244330 6 C pz
131 8.176416 5 C px 102 7.647133 4 C px
14 -7.348094 1 N s 130 6.009241 5 C s
159 -5.997919 6 C s 161 -5.870618 6 C py
Vector 97 Occ=0.000000D+00 E= 3.286274D-01
MO Center= 4.8D-01, -1.1D+00, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.949945 5 C s 198 -23.248297 8 C s
43 -15.820032 2 C s 159 13.363864 6 C s
133 -9.883628 5 C pz 101 9.175146 4 C s
285 -9.155791 11 N s 161 -8.979099 6 C py
200 -7.333507 8 C py 199 -4.935565 8 C px
Vector 98 Occ=0.000000D+00 E= 3.329827D-01
MO Center= 2.5D-01, -3.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.806809 4 C s 159 -41.477163 6 C s
43 -32.408087 2 C s 130 -19.915956 5 C s
198 11.511736 8 C s 160 10.788619 6 C px
131 9.717232 5 C px 104 -9.425476 4 C pz
46 -8.959516 2 C pz 102 7.494527 4 C px
Vector 99 Occ=0.000000D+00 E= 3.422241D-01
MO Center= 5.5D-01, -5.6D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.679753 5 C s 159 -28.971831 6 C s
101 27.244971 4 C s 285 16.403846 11 N s
198 14.436634 8 C s 131 9.952183 5 C px
102 7.036214 4 C px 97 6.177322 4 C s
133 6.158890 5 C pz 72 3.807633 3 O s
Vector 100 Occ=0.000000D+00 E= 3.468680D-01
MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.383005 4 C s 198 12.058239 8 C s
43 -7.399329 2 C s 324 -6.427795 14 H s
160 6.213660 6 C px 159 -6.010053 6 C s
132 5.757388 5 C py 285 -5.756087 11 N s
161 5.686612 6 C py 155 5.550150 6 C s
Vector 101 Occ=0.000000D+00 E= 3.556447D-01
MO Center= 3.9D-01, -1.6D+00, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.395398 4 C s 159 -18.232119 6 C s
43 -11.597713 2 C s 131 9.370246 5 C px
201 8.791033 8 C pz 162 -8.570534 6 C pz
285 7.869270 11 N s 130 -5.628603 5 C s
104 -5.442591 4 C pz 132 -4.726865 5 C py
Vector 102 Occ=0.000000D+00 E= 3.706402D-01
MO Center= -2.5D-01, 3.4D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.262174 5 C s 101 -17.067526 4 C s
159 15.961799 6 C s 198 -13.457868 8 C s
285 -11.291722 11 N s 39 -5.661513 2 C s
162 -5.494219 6 C pz 132 -5.357102 5 C py
102 -4.952151 4 C px 72 4.380349 3 O s
Vector 103 Occ=0.000000D+00 E= 3.797766D-01
MO Center= -5.8D-01, 1.2D+00, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.111521 4 C s 43 -16.453563 2 C s
285 11.092978 11 N s 14 6.577930 1 N s
159 -5.822407 6 C s 198 -5.502800 8 C s
46 -5.218286 2 C pz 72 -5.188553 3 O s
104 -5.162643 4 C pz 383 -4.931668 20 H s
Vector 104 Occ=0.000000D+00 E= 3.831100D-01
MO Center= -3.2D-02, -7.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.103701 5 C s 159 11.641510 6 C s
256 -9.877027 10 O s 43 8.598561 2 C s
14 -7.914265 1 N s 198 -7.323275 8 C s
161 -5.200934 6 C py 101 -4.882927 4 C s
44 -3.745369 2 C px 324 -3.715840 14 H s
Vector 105 Occ=0.000000D+00 E= 3.949758D-01
MO Center= 7.9D-02, 8.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.318621 4 C s 159 -9.650518 6 C s
72 -8.269474 3 O s 131 7.942307 5 C px
285 -7.803014 11 N s 133 -7.461272 5 C pz
198 -6.599172 8 C s 383 6.367035 20 H s
344 5.941410 16 H s 354 -5.941052 17 H s
Vector 106 Occ=0.000000D+00 E= 4.101328D-01
MO Center= 3.3D-01, -4.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 22.875879 11 N s 43 17.262063 2 C s
198 -11.893782 8 C s 130 -11.245281 5 C s
256 10.281274 10 O s 162 8.039082 6 C pz
160 7.808946 6 C px 159 -7.490290 6 C s
97 7.344551 4 C s 14 -6.631682 1 N s
Vector 107 Occ=0.000000D+00 E= 4.211389D-01
MO Center= 5.3D-01, -6.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.390535 4 C s 130 -26.454258 5 C s
159 -24.224850 6 C s 198 18.228035 8 C s
285 16.532187 11 N s 256 -7.650221 10 O s
131 7.080698 5 C px 102 5.667820 4 C px
194 5.530099 8 C s 200 5.057968 8 C py
Vector 108 Occ=0.000000D+00 E= 4.351432D-01
MO Center= 2.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.718069 11 N s 198 -15.186714 8 C s
256 11.450903 10 O s 227 9.060136 9 O s
130 -8.800903 5 C s 159 -8.638440 6 C s
363 -8.388139 18 H s 194 -8.189994 8 C s
162 7.048990 6 C pz 102 5.153964 4 C px
Vector 109 Occ=0.000000D+00 E= 4.521049D-01
MO Center= -5.2D-01, 7.6D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.274883 6 C s 43 7.232492 2 C s
72 -6.979407 3 O s 44 5.353294 2 C px
130 -5.165782 5 C s 101 -4.856821 4 C s
103 4.510782 4 C py 104 3.303285 4 C pz
39 3.014677 2 C s 198 3.025826 8 C s
Vector 110 Occ=0.000000D+00 E= 4.649013D-01
MO Center= -4.7D-01, 7.6D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.097315 5 C s 198 -9.732633 8 C s
101 -8.789644 4 C s 159 8.691740 6 C s
160 -5.296394 6 C px 72 -5.179162 3 O s
313 -4.684189 13 H s 17 4.647764 1 N pz
194 -3.910743 8 C s 303 3.846960 12 H s
Vector 111 Occ=0.000000D+00 E= 4.693401D-01
MO Center= -1.0D-01, 4.7D-01, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -32.094895 4 C s 43 29.546041 2 C s
39 9.114368 2 C s 159 8.954099 6 C s
130 -7.539189 5 C s 104 6.073813 4 C pz
133 6.045664 5 C pz 72 -5.873325 3 O s
160 -5.435489 6 C px 46 5.313297 2 C pz
Vector 112 Occ=0.000000D+00 E= 4.927979D-01
MO Center= 5.8D-01, 1.6D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.888850 5 C s 101 -10.908765 4 C s
155 -10.339312 6 C s 159 8.277082 6 C s
97 -7.395116 4 C s 43 6.206252 2 C s
194 6.174571 8 C s 227 -4.751084 9 O s
44 4.655454 2 C px 122 -3.863392 5 C s
Vector 113 Occ=0.000000D+00 E= 5.025734D-01
MO Center= 4.5D-01, -2.4D-02, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.759492 4 C s 43 -20.813701 2 C s
159 -11.073169 6 C s 198 -6.300233 8 C s
104 -6.082109 4 C pz 39 -5.655209 2 C s
132 -4.933662 5 C py 103 4.588373 4 C py
46 -4.473627 2 C pz 126 -3.723307 5 C s
center of mass
--------------
x = 0.01013433 y = -0.06798890 z = -0.02011607
moments of inertia (a.u.)
------------------
1625.133625908865 725.857740498453 -7.149989320835
725.857740498453 1565.644003673193 158.106577943334
-7.149989320835 158.106577943334 2263.382795049658
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.764995 -0.382498 -0.382498 -0.000000
1 0 1 0 1.558111 0.779056 0.779056 0.000000
1 0 0 1 0.132901 0.066451 0.066451 0.000000
2 2 0 0 -30.840333 -327.990965 -327.990965 625.141597
2 1 1 0 0.575682 189.765109 189.765109 -378.954536
2 1 0 1 -2.628474 1.206919 1.206919 -5.042312
2 0 2 0 -56.047025 -329.883147 -329.883147 603.719270
2 0 1 1 4.555673 39.099314 39.099314 -73.642956
2 0 0 2 -46.767478 -155.286414 -155.286414 263.805351
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454400 2.823206 -0.270978 -0.000033 0.000002 0.000017
2 C -2.903357 2.545648 -0.393834 0.000115 0.000025 -0.000063
3 O -1.691314 3.405330 -2.166439 -0.000026 -0.000025 0.000042
4 C -1.729348 1.130169 1.816309 0.000015 0.000003 -0.000028
5 C 1.154351 1.316802 2.066665 0.000003 0.000017 0.000012
6 C 2.758855 -0.378643 0.322849 -0.000014 -0.000030 -0.000005
7 H 4.676527 -0.361192 1.085033 -0.000001 -0.000002 0.000003
8 C 1.920746 -3.166551 0.535514 0.000033 0.000046 -0.000278
9 O 1.484046 -4.186554 2.525083 -0.000023 -0.000060 0.000097
10 O 1.746880 -4.339210 -1.689593 0.000011 0.000072 0.000107
11 N 2.880610 0.352998 -2.357255 -0.000024 0.000026 -0.000005
12 H -6.349032 3.593520 -1.760470 -0.000019 0.000020 -0.000025
13 H -6.488865 2.001223 1.089784 -0.000027 -0.000015 0.000027
14 H -2.312168 -0.848020 1.695412 -0.000012 -0.000006 0.000010
15 H -2.591742 1.847173 3.549370 -0.000006 -0.000001 0.000013
16 H 1.621255 0.785595 3.998997 0.000001 -0.000010 0.000013
17 H 1.754797 3.270464 1.805235 -0.000005 -0.000007 -0.000008
18 H 2.177090 -3.010925 -2.934436 -0.000011 -0.000036 0.000051
19 H 4.542517 1.190183 -2.779589 -0.000008 -0.000000 0.000006
20 H 1.461771 1.577477 -2.789130 0.000030 -0.000019 0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 6.83 |
----------------------------------------
| WALL | 0.08 | 8.83 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -531.96317467 0.0D+00 0.00028 0.00005 0.00000 0.00000 95.2
ok ok ok ok
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66306E-06
Largest S eigenvalue : 6.66306E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 72.1
Time prior to 1st pass: 72.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249788
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -531.9631746793 -1.09D+03 2.31D-06 4.78D-07 77.0
d= 0,ls=0.0,diis 2 -531.9631747246 -4.52D-08 1.16D-06 1.30D-07 81.9
Total DFT energy = -531.963174724587
One electron energy = -1842.047737018918
Coulomb energy = 817.642889761112
Exchange-Corr. energy = -70.588674101265
Nuclear repulsion energy = 563.030346634484
Numeric. integr. density = 78.000037933394
Total iterative time = 9.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.019372D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565200 5 C s 118 0.452858 5 C s
Vector 11 Occ=2.000000D+00 E=-1.097862D+00
MO Center= 9.4D-01, -2.0D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.412022 10 O s 252 0.248456 10 O s
219 0.246057 9 O s 190 0.233195 8 C s
Vector 12 Occ=2.000000D+00 E=-1.065464D+00
MO Center= -1.3D+00, 1.6D+00, -7.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.438436 3 O s 68 0.298011 3 O s
35 0.239990 2 C s 60 -0.150896 3 O s
6 0.150087 1 N s
Vector 13 Occ=2.000000D+00 E=-1.016894D+00
MO Center= 9.0D-01, -2.0D+00, 4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.416878 9 O s 248 -0.306969 10 O s
223 0.295889 9 O s 252 -0.195068 10 O s
Vector 14 Occ=2.000000D+00 E=-9.328377D-01
MO Center= -2.5D+00, 1.5D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456187 1 N s 10 0.242188 1 N s
64 -0.213849 3 O s 2 -0.158875 1 N s
68 -0.157626 3 O s
Vector 15 Occ=2.000000D+00 E=-9.079325D-01
MO Center= 1.4D+00, 1.6D-01, -7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.425070 11 N s 151 0.237230 6 C s
281 0.213546 11 N s
Vector 16 Occ=2.000000D+00 E=-8.054520D-01
MO Center= -1.2D-01, 6.1D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312419 4 C s 122 0.283918 5 C s
277 -0.163853 11 N s
Vector 17 Occ=2.000000D+00 E=-7.278202D-01
MO Center= 3.1D-01, 2.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281549 6 C s 93 -0.235524 4 C s
101 0.179992 4 C s 277 -0.177276 11 N s
Vector 18 Occ=2.000000D+00 E=-6.572760D-01
MO Center= -1.4D-02, 3.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.251864 5 C s 35 -0.195637 2 C s
151 -0.181806 6 C s 190 -0.173610 8 C s
Vector 19 Occ=2.000000D+00 E=-6.060122D-01
MO Center= -1.3D+00, 6.0D-01, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.221341 1 N px 35 0.208233 2 C s
190 -0.166985 8 C s 3 0.152658 1 N px
Vector 20 Occ=2.000000D+00 E=-5.895950D-01
MO Center= 5.9D-01, -1.4D+00, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.283420 10 O pz 247 0.193498 10 O pz
255 0.189343 10 O pz 190 0.166869 8 C s
Vector 21 Occ=2.000000D+00 E=-5.628865D-01
MO Center= -2.1D+00, 1.1D+00, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237361 1 N pz 312 0.179826 13 H s
302 -0.178194 12 H s 5 0.168492 1 N pz
Vector 22 Occ=2.000000D+00 E=-5.354537D-01
MO Center= 1.2D+00, 4.7D-02, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209741 11 N px 152 0.169420 6 C px
Vector 23 Occ=2.000000D+00 E=-5.169989D-01
MO Center= -3.1D-01, 6.2D-01, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.153382 4 C s
Vector 24 Occ=2.000000D+00 E=-4.979057D-01
MO Center= -7.4D-03, 1.2D-01, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.269686 4 C s 190 -0.151351 8 C s
Vector 25 Occ=2.000000D+00 E=-4.884007D-01
MO Center= 2.8D-01, 3.3D-01, -7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.146552 11 N pz 154 0.143707 6 C pz
Vector 26 Occ=2.000000D+00 E=-4.696168D-01
MO Center= 2.0D-01, 9.2D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.123759 4 C s 382 0.122824 20 H s
38 0.120048 2 C pz 278 -0.117172 11 N px
65 0.111839 3 O px
Vector 27 Occ=2.000000D+00 E=-4.470668D-01
MO Center= 1.1D-01, -6.9D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165812 4 C s
Vector 28 Occ=2.000000D+00 E=-4.376001D-01
MO Center= -3.4D-02, 8.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.203221 3 O s 67 -0.180182 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.324041D-01
MO Center= 4.0D-01, -9.3D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.198327 9 O pz 223 0.198828 9 O s
Vector 30 Occ=2.000000D+00 E=-4.168574D-01
MO Center= 1.5D-01, -2.3D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.150326 4 C px
Vector 31 Occ=2.000000D+00 E=-3.919885D-01
MO Center= 2.7D-02, -1.3D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.174084 4 C s 250 0.160934 10 O py
Vector 32 Occ=2.000000D+00 E=-3.832730D-01
MO Center= -7.6D-02, 5.4D-01, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.168138 16 H s 125 0.153418 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.640702D-01
MO Center= 8.0D-01, -1.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.204987 6 C px 176 0.187459 7 H s
94 0.171802 4 C px 123 -0.166975 5 C px
Vector 34 Occ=2.000000D+00 E=-3.597096D-01
MO Center= 4.9D-01, -4.4D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.187745 10 O py 124 0.174209 5 C py
254 -0.150596 10 O py
Vector 35 Occ=2.000000D+00 E=-3.143927D-01
MO Center= 8.3D-01, -2.0D+00, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.291859 10 O px 220 -0.286456 9 O px
101 0.278493 4 C s 253 0.269204 10 O px
224 -0.248334 9 O px 159 -0.205426 6 C s
245 0.199663 10 O px 216 -0.195709 9 O px
Vector 36 Occ=2.000000D+00 E=-3.031104D-01
MO Center= 8.0D-01, -3.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188437 11 N pz 283 0.185360 11 N py
279 0.181196 11 N py 284 0.179396 11 N pz
221 0.158627 9 O py
Vector 37 Occ=2.000000D+00 E=-3.012727D-01
MO Center= -2.0D+00, 1.6D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289111 1 N py 12 0.268933 1 N py
66 -0.232111 3 O py 70 -0.211074 3 O py
4 0.193536 1 N py 13 0.163872 1 N pz
9 0.162915 1 N pz 62 -0.158942 3 O py
Vector 38 Occ=2.000000D+00 E=-2.836424D-01
MO Center= -5.8D-01, 8.9D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.279790 3 O px 69 0.269155 3 O px
61 0.194627 3 O px 67 0.166787 3 O pz
71 0.157737 3 O pz
Vector 39 Occ=2.000000D+00 E=-2.560324D-01
MO Center= 1.0D+00, -1.0D+00, 7.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.256055 9 O py 225 0.240570 9 O py
279 -0.206818 11 N py 283 -0.200302 11 N py
101 -0.190927 4 C s 217 0.177927 9 O py
Vector 40 Occ=0.000000D+00 E=-2.606445D-02
MO Center= -2.3D+00, 1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.074351 5 C s 159 1.928951 6 C s
334 -1.232442 15 H s 102 -0.975275 4 C px
314 -0.902541 13 H s 43 0.755238 2 C s
304 -0.676262 12 H s 285 -0.626581 11 N s
104 0.560771 4 C pz 44 -0.469782 2 C px
Vector 41 Occ=0.000000D+00 E=-1.743203D-02
MO Center= 7.2D-01, 5.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.717438 4 C s 159 -2.291458 6 C s
130 -1.446601 5 C s 178 1.365259 7 H s
43 -1.219377 2 C s 44 -0.899995 2 C px
354 0.691427 17 H s 374 0.676401 19 H s
314 -0.672566 13 H s 104 -0.647992 4 C pz
Vector 42 Occ=0.000000D+00 E=-1.161749D-02
MO Center= -1.4D+00, 1.2D+00, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.753242 15 H s 324 -1.361397 14 H s
104 -1.063203 4 C pz 103 -0.943911 4 C py
43 -0.725776 2 C s 159 0.651626 6 C s
178 -0.637836 7 H s 160 0.525582 6 C px
130 0.504235 5 C s 131 -0.442089 5 C px
Vector 43 Occ=0.000000D+00 E= 6.362084D-03
MO Center= -5.5D-01, 1.2D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847278 2 C s 334 -1.614034 15 H s
344 -1.493390 16 H s 304 1.359847 12 H s
101 -1.228345 4 C s 104 1.137382 4 C pz
374 0.984629 19 H s 198 0.860727 8 C s
133 0.830653 5 C pz 44 0.741878 2 C px
Vector 44 Occ=0.000000D+00 E= 9.080255D-03
MO Center= 2.5D-01, -7.1D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.565935 8 C s 133 1.326170 5 C pz
161 1.328355 6 C py 344 -1.154125 16 H s
324 -1.091706 14 H s 304 1.042116 12 H s
374 -0.907101 19 H s 44 0.800907 2 C px
130 -0.672822 5 C s 200 0.674175 8 C py
Vector 45 Occ=0.000000D+00 E= 1.772552D-02
MO Center= -2.6D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.259642 4 C s 159 -3.196123 6 C s
130 -3.163862 5 C s 354 3.134804 17 H s
43 -2.948105 2 C s 198 2.074542 8 C s
104 -1.626322 4 C pz 178 -1.540945 7 H s
285 1.523031 11 N s 160 1.486861 6 C px
Vector 46 Occ=0.000000D+00 E= 2.324333D-02
MO Center= 1.2D+00, -7.8D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.970935 7 H s 101 -2.768125 4 C s
160 -2.685699 6 C px 43 2.446582 2 C s
104 2.058776 4 C pz 162 -1.882099 6 C pz
334 -1.820132 15 H s 44 1.728023 2 C px
130 -1.373631 5 C s 384 -1.161201 20 H s
Vector 47 Occ=0.000000D+00 E= 2.662106D-02
MO Center= -4.6D-01, 3.1D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.414755 4 C s 198 3.843618 8 C s
159 -2.991191 6 C s 130 -2.812748 5 C s
43 -2.375959 2 C s 344 -2.026295 16 H s
354 2.019895 17 H s 314 2.007897 13 H s
304 -1.450667 12 H s 133 1.435998 5 C pz
Vector 48 Occ=0.000000D+00 E= 4.134446D-02
MO Center= -4.6D-01, 7.3D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.984941 17 H s 101 4.695740 4 C s
324 -4.021391 14 H s 334 3.971837 15 H s
132 3.131644 5 C py 344 2.922285 16 H s
103 -2.870426 4 C py 133 -2.240169 5 C pz
102 1.906730 4 C px 178 -1.847754 7 H s
Vector 49 Occ=0.000000D+00 E= 4.697945D-02
MO Center= 2.8D-01, -1.6D-01, 3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.666941 4 C s 344 -3.641547 16 H s
198 -3.144430 8 C s 334 3.114891 15 H s
324 -2.808009 14 H s 285 2.638183 11 N s
104 -2.482129 4 C pz 364 2.190862 18 H s
159 -2.041358 6 C s 354 1.949088 17 H s
Vector 50 Occ=0.000000D+00 E= 5.135591D-02
MO Center= -3.0D-01, 4.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.507647 4 C s 159 -9.467861 6 C s
130 -7.927786 5 C s 344 3.671733 16 H s
285 3.487892 11 N s 102 3.369848 4 C px
160 3.356221 6 C px 178 -3.190376 7 H s
131 3.048323 5 C px 314 2.392062 13 H s
Vector 51 Occ=0.000000D+00 E= 6.366222D-02
MO Center= -1.2D-01, 7.2D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.592799 4 C s 43 -8.565404 2 C s
159 -4.496235 6 C s 384 4.329304 20 H s
44 -3.827557 2 C px 178 3.345841 7 H s
198 2.883178 8 C s 46 -2.792394 2 C pz
324 -2.742292 14 H s 45 2.724750 2 C py
Vector 52 Occ=0.000000D+00 E= 6.873046D-02
MO Center= -5.3D-03, -6.6D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.503649 2 C s 198 6.383639 8 C s
130 -4.975478 5 C s 200 2.924372 8 C py
101 -2.754297 4 C s 104 2.304712 4 C pz
14 -2.262853 1 N s 161 1.964933 6 C py
45 -1.845180 2 C py 132 1.546620 5 C py
Vector 53 Occ=0.000000D+00 E= 7.929859D-02
MO Center= -4.8D-01, 8.9D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.504962 2 C s 101 -8.282658 4 C s
46 3.713715 2 C pz 14 -3.054643 1 N s
102 2.879407 4 C px 354 -2.880404 17 H s
132 2.827926 5 C py 344 2.370164 16 H s
159 2.005729 6 C s 103 -1.970541 4 C py
Vector 54 Occ=0.000000D+00 E= 8.445469D-02
MO Center= -8.9D-01, 6.6D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.612070 5 C s 102 -5.854345 4 C px
198 -4.981662 8 C s 43 -4.463805 2 C s
159 3.800777 6 C s 334 -3.808005 15 H s
101 3.409098 4 C s 344 3.122428 16 H s
384 -2.927039 20 H s 44 -2.893012 2 C px
Vector 55 Occ=0.000000D+00 E= 8.997485D-02
MO Center= 1.2D+00, 4.9D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.584168 6 C s 101 -11.500708 4 C s
43 10.659670 2 C s 198 8.522906 8 C s
285 -6.683122 11 N s 130 4.957541 5 C s
102 -4.199472 4 C px 178 -4.201496 7 H s
161 3.786026 6 C py 334 -3.670306 15 H s
Vector 56 Occ=0.000000D+00 E= 9.722524D-02
MO Center= 5.3D-02, 1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.418570 4 C s 14 -4.564407 1 N s
324 -4.127842 14 H s 44 -4.102318 2 C px
285 3.539897 11 N s 43 3.298157 2 C s
130 -3.210380 5 C s 162 3.140423 6 C pz
160 3.039446 6 C px 178 -2.768734 7 H s
Vector 57 Occ=0.000000D+00 E= 9.801323D-02
MO Center= -5.3D-01, -2.5D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.980096 1 N s 200 2.674253 8 C py
44 2.453871 2 C px 45 2.237271 2 C py
101 -2.240594 4 C s 324 2.117148 14 H s
103 -2.033135 4 C py 43 -1.720175 2 C s
161 1.693231 6 C py 104 -1.668151 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.040021D-01
MO Center= 4.2D-01, -3.3D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.444270 4 C s 43 26.224473 2 C s
104 9.798712 4 C pz 159 8.227325 6 C s
160 -7.339503 6 C px 178 6.237057 7 H s
46 6.198085 2 C pz 45 -4.423515 2 C py
285 -4.347265 11 N s 132 3.180136 5 C py
Vector 59 Occ=0.000000D+00 E= 1.100186D-01
MO Center= -9.6D-01, 7.6D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -6.408701 16 H s 198 6.307454 8 C s
133 6.245401 5 C pz 101 -5.056714 4 C s
102 -4.919894 4 C px 44 4.654251 2 C px
160 -3.243297 6 C px 46 3.085936 2 C pz
159 2.962102 6 C s 304 2.755774 12 H s
Vector 60 Occ=0.000000D+00 E= 1.171369D-01
MO Center= 8.2D-02, 9.0D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 4.141795 20 H s 374 -3.721878 19 H s
46 3.197064 2 C pz 101 -3.130864 4 C s
104 -3.136557 4 C pz 44 -2.997394 2 C px
162 -2.939233 6 C pz 334 2.632248 15 H s
285 -2.513693 11 N s 72 2.328875 3 O s
Vector 61 Occ=0.000000D+00 E= 1.204898D-01
MO Center= 1.1D+00, -5.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.398439 4 C s 130 13.007094 5 C s
43 -12.678093 2 C s 198 -12.191124 8 C s
162 -6.718459 6 C pz 161 -6.070178 6 C py
201 5.662951 8 C pz 131 5.532735 5 C px
160 4.853404 6 C px 104 -4.711365 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.217960D-01
MO Center= 1.2D+00, 1.2D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.689502 5 C s 101 12.925114 4 C s
159 -11.613905 6 C s 198 10.317604 8 C s
178 -7.655471 7 H s 43 -6.920711 2 C s
160 6.047542 6 C px 162 5.682057 6 C pz
285 4.302713 11 N s 354 4.254385 17 H s
Vector 63 Occ=0.000000D+00 E= 1.313983D-01
MO Center= 3.6D-01, -3.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.802429 4 C s 159 -17.575652 6 C s
198 16.412620 8 C s 43 -14.549653 2 C s
130 -11.393559 5 C s 162 -7.378307 6 C pz
131 6.975971 5 C px 200 4.895213 8 C py
46 -4.513682 2 C pz 161 4.157445 6 C py
Vector 64 Occ=0.000000D+00 E= 1.327009D-01
MO Center= -3.3D-01, 4.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.999612 4 C s 159 -14.404611 6 C s
130 -9.374194 5 C s 198 8.711816 8 C s
102 6.604883 4 C px 131 4.640269 5 C px
285 4.492456 11 N s 354 -4.369961 17 H s
160 3.964932 6 C px 43 -3.877565 2 C s
Vector 65 Occ=0.000000D+00 E= 1.366223D-01
MO Center= -5.7D-02, 1.0D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.001391 4 C s 43 -12.318979 2 C s
159 -10.364075 6 C s 160 8.144907 6 C px
324 -5.902614 14 H s 46 -5.179838 2 C pz
285 5.112020 11 N s 130 -4.015313 5 C s
354 3.876304 17 H s 178 -3.760210 7 H s
Vector 66 Occ=0.000000D+00 E= 1.386117D-01
MO Center= 5.8D-01, 5.7D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.660058 4 C s 133 -8.299553 5 C pz
344 7.798676 16 H s 354 -7.738464 17 H s
161 -6.903075 6 C py 131 6.118475 5 C px
159 -5.603128 6 C s 132 5.386380 5 C py
43 -4.858671 2 C s 14 2.818838 1 N s
Vector 67 Occ=0.000000D+00 E= 1.410257D-01
MO Center= 5.2D-01, 5.8D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.598268 4 C s 131 13.736045 5 C px
159 -12.683855 6 C s 198 -12.166993 8 C s
161 -10.903971 6 C py 102 8.814673 4 C px
132 -6.374201 5 C py 162 -5.043778 6 C pz
354 4.478824 17 H s 324 4.399528 14 H s
Vector 68 Occ=0.000000D+00 E= 1.500803D-01
MO Center= -1.8D+00, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.566482 2 C s 198 -7.801092 8 C s
101 -6.400748 4 C s 103 -5.742504 4 C py
46 3.652836 2 C pz 160 3.330113 6 C px
314 -3.321155 13 H s 324 -3.119365 14 H s
178 -3.075402 7 H s 102 3.015867 4 C px
Vector 69 Occ=0.000000D+00 E= 1.576583D-01
MO Center= -2.9D-01, 3.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.949829 2 C s 101 -23.741291 4 C s
198 -21.939251 8 C s 159 12.167801 6 C s
161 -9.618191 6 C py 103 -8.819128 4 C py
130 8.047451 5 C s 44 7.593879 2 C px
324 -7.475325 14 H s 200 -6.601453 8 C py
Vector 70 Occ=0.000000D+00 E= 1.622257D-01
MO Center= -1.6D+00, 7.5D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.876189 4 C s 159 -13.031844 6 C s
130 -9.716285 5 C s 160 6.065228 6 C px
334 -5.564653 15 H s 344 5.538118 16 H s
102 4.102741 4 C px 178 -3.658916 7 H s
314 3.634223 13 H s 324 -3.238460 14 H s
Vector 71 Occ=0.000000D+00 E= 1.707671D-01
MO Center= -4.5D-01, 1.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.313616 4 C s 43 -26.085444 2 C s
159 -22.273330 6 C s 104 -8.216025 4 C pz
131 8.090939 5 C px 160 6.409258 6 C px
46 -5.705518 2 C pz 130 -5.403705 5 C s
14 5.186169 1 N s 285 5.102187 11 N s
Vector 72 Occ=0.000000D+00 E= 1.749836D-01
MO Center= -4.7D-01, -2.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.734959 4 C s 159 -14.270507 6 C s
43 -13.396922 2 C s 130 -8.816160 5 C s
324 6.722632 14 H s 44 6.429389 2 C px
131 6.143898 5 C px 14 5.921939 1 N s
103 5.946108 4 C py 104 -4.085607 4 C pz
Vector 73 Occ=0.000000D+00 E= 1.791844D-01
MO Center= -1.2D-01, 6.3D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.983188 2 C s 101 -5.896825 4 C s
46 4.258366 2 C pz 44 3.987427 2 C px
344 3.742442 16 H s 285 -3.538439 11 N s
178 -2.746936 7 H s 287 -2.736914 11 N py
159 2.696467 6 C s 17 -2.405661 1 N pz
Vector 74 Occ=0.000000D+00 E= 1.822867D-01
MO Center= 8.1D-01, 5.6D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.098277 4 C s 133 -7.062143 5 C pz
159 -6.947318 6 C s 161 -4.836927 6 C py
104 4.589634 4 C pz 344 4.374707 16 H s
131 4.305041 5 C px 334 -4.310685 15 H s
103 3.441072 4 C py 46 -3.316269 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.877608D-01
MO Center= 4.9D-01, -2.2D-01, 5.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.894727 2 C s 101 -11.108340 4 C s
132 9.401823 5 C py 103 -7.739984 4 C py
130 -7.727643 5 C s 198 6.007377 8 C s
324 -5.582715 14 H s 162 5.319065 6 C pz
102 5.111441 4 C px 354 -4.668529 17 H s
Vector 76 Occ=0.000000D+00 E= 2.003713D-01
MO Center= 4.3D-02, 6.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.053571 4 C s 43 6.906617 2 C s
160 -6.641687 6 C px 324 -6.045256 14 H s
132 5.794970 5 C py 198 5.643593 8 C s
103 -5.419860 4 C py 178 5.392298 7 H s
133 4.711882 5 C pz 159 4.155885 6 C s
Vector 77 Occ=0.000000D+00 E= 2.062688D-01
MO Center= 4.0D-01, 3.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.461499 8 C s 130 -19.488547 5 C s
43 12.394806 2 C s 159 -8.063036 6 C s
285 7.739289 11 N s 44 7.456825 2 C px
133 6.600049 5 C pz 384 -6.172279 20 H s
161 5.950643 6 C py 200 5.630035 8 C py
Vector 78 Occ=0.000000D+00 E= 2.124212D-01
MO Center= 2.3D-02, 9.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.856303 4 C s 159 -17.252538 6 C s
43 -13.408480 2 C s 130 -8.373997 5 C s
198 7.615651 8 C s 131 7.395384 5 C px
102 6.628028 4 C px 334 4.270794 15 H s
46 -4.203744 2 C pz 104 -4.206661 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.190979D-01
MO Center= -1.6D-02, 4.5D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.545384 2 C s 131 12.160144 5 C px
101 -11.728239 4 C s 104 10.713864 4 C pz
161 -8.490957 6 C py 162 -7.938268 6 C pz
46 7.829115 2 C pz 102 6.507149 4 C px
285 -6.114126 11 N s 198 -5.154656 8 C s
Vector 80 Occ=0.000000D+00 E= 2.212826D-01
MO Center= -3.2D-01, 9.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.651079 4 C s 159 -22.206570 6 C s
130 -17.277365 5 C s 43 -12.063311 2 C s
198 12.048796 8 C s 102 7.853248 4 C px
131 7.184143 5 C px 132 -6.644786 5 C py
104 -6.505604 4 C pz 133 5.828334 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.240561D-01
MO Center= 2.1D-01, -1.2D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.665363 4 C s 159 -26.744211 6 C s
102 17.116875 4 C px 130 -14.474761 5 C s
131 12.803031 5 C px 285 8.441134 11 N s
161 -7.364829 6 C py 133 -6.800684 5 C pz
43 -6.315683 2 C s 44 -5.319185 2 C px
Vector 82 Occ=0.000000D+00 E= 2.308054D-01
MO Center= 1.3D+00, 1.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.951584 5 C s 198 -15.037465 8 C s
159 10.726086 6 C s 162 -10.750061 6 C pz
43 -10.187767 2 C s 161 -8.555493 6 C py
384 -6.607230 20 H s 285 -6.061299 11 N s
132 -5.509700 5 C py 101 5.094442 4 C s
Vector 83 Occ=0.000000D+00 E= 2.372573D-01
MO Center= 5.3D-01, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.448721 8 C s 101 -25.168957 4 C s
43 24.792730 2 C s 130 -15.408442 5 C s
161 12.792671 6 C py 285 -7.315460 11 N s
104 6.826076 4 C pz 200 6.381296 8 C py
44 4.632538 2 C px 155 4.318108 6 C s
Vector 84 Occ=0.000000D+00 E= 2.447698D-01
MO Center= 2.8D-01, -3.8D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.303044 5 C s 159 14.278868 6 C s
43 -13.508011 2 C s 285 -11.630319 11 N s
101 -8.331286 4 C s 131 -7.964008 5 C px
14 6.644048 1 N s 102 -5.634215 4 C px
104 -5.218455 4 C pz 194 3.842628 8 C s
Vector 85 Occ=0.000000D+00 E= 2.510013D-01
MO Center= -8.2D-01, 7.4D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.890402 2 C s 101 -8.390244 4 C s
159 6.457833 6 C s 198 6.356752 8 C s
14 -5.829225 1 N s 285 -4.453647 11 N s
104 4.287404 4 C pz 344 4.109612 16 H s
132 3.906047 5 C py 44 -3.753693 2 C px
Vector 86 Occ=0.000000D+00 E= 2.661703D-01
MO Center= -1.7D-01, 4.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.006296 4 C s 43 -38.195706 2 C s
159 -25.163767 6 C s 198 15.733701 8 C s
131 10.668268 5 C px 160 9.904321 6 C px
130 -7.985895 5 C s 162 -7.840176 6 C pz
104 -7.494022 4 C pz 103 7.362529 4 C py
Vector 87 Occ=0.000000D+00 E= 2.717529D-01
MO Center= -5.5D-01, 5.5D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.786433 1 N s 43 -16.485949 2 C s
44 7.898247 2 C px 198 6.437087 8 C s
101 -6.126405 4 C s 39 -5.903522 2 C s
133 5.700306 5 C pz 161 4.583376 6 C py
344 -3.769347 16 H s 178 3.402147 7 H s
Vector 88 Occ=0.000000D+00 E= 2.803858D-01
MO Center= 5.6D-01, -1.2D+00, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.644996 2 C s 102 15.061297 4 C px
159 -14.662618 6 C s 101 12.297968 4 C s
131 11.823879 5 C px 130 -10.934172 5 C s
198 -9.496141 8 C s 160 7.560651 6 C px
161 -5.804999 6 C py 178 -4.701935 7 H s
Vector 89 Occ=0.000000D+00 E= 2.806997D-01
MO Center= 3.8D-01, -2.5D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.992762 4 C s 130 -12.259376 5 C s
159 -12.027816 6 C s 102 9.542599 4 C px
285 9.372168 11 N s 162 8.953306 6 C pz
160 8.187903 6 C px 14 7.161582 1 N s
178 -5.884555 7 H s 103 -4.870039 4 C py
Vector 90 Occ=0.000000D+00 E= 2.852382D-01
MO Center= 7.8D-01, 6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.153127 6 C px 162 6.590105 6 C pz
131 -6.429043 5 C px 104 -5.431862 4 C pz
159 5.177892 6 C s 178 -5.197837 7 H s
43 -4.405076 2 C s 102 -4.055521 4 C px
324 -3.534733 14 H s 44 3.490634 2 C px
Vector 91 Occ=0.000000D+00 E= 2.916562D-01
MO Center= 4.1D-01, -1.8D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.264386 4 C s 159 -24.109429 6 C s
285 14.297957 11 N s 43 -13.151138 2 C s
102 12.451024 4 C px 160 11.871852 6 C px
131 11.350552 5 C px 161 -9.081039 6 C py
198 -7.885254 8 C s 130 -7.722095 5 C s
Vector 92 Occ=0.000000D+00 E= 3.003201D-01
MO Center= -2.3D-01, 3.1D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.378583 4 C s 159 -19.167710 6 C s
43 -13.558036 2 C s 198 -11.563432 8 C s
131 8.428653 5 C px 132 -7.664153 5 C py
160 6.370047 6 C px 285 6.152572 11 N s
161 -5.653047 6 C py 104 -5.347245 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.055209D-01
MO Center= -7.0D-01, 5.8D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.706012 2 C s 130 -17.982430 5 C s
198 12.550618 8 C s 14 -7.258070 1 N s
46 7.274581 2 C pz 159 -6.904851 6 C s
132 6.404415 5 C py 103 -4.891112 4 C py
101 -4.548417 4 C s 285 4.323736 11 N s
Vector 94 Occ=0.000000D+00 E= 3.123848D-01
MO Center= 4.4D-01, -6.7D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.866105 4 C s 43 28.439950 2 C s
198 -16.428681 8 C s 159 11.304338 6 C s
14 -8.482584 1 N s 46 6.498397 2 C pz
161 -6.185993 6 C py 103 -5.439781 4 C py
285 -4.802334 11 N s 160 4.762110 6 C px
Vector 95 Occ=0.000000D+00 E= 3.172198D-01
MO Center= -4.3D-01, 6.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.662443 4 C s 43 -13.962211 2 C s
44 -8.657632 2 C px 159 -7.828607 6 C s
133 -6.210447 5 C pz 46 -5.278880 2 C pz
198 5.108735 8 C s 160 4.977211 6 C px
17 4.914051 1 N pz 102 4.651594 4 C px
Vector 96 Occ=0.000000D+00 E= 3.242276D-01
MO Center= 3.2D-01, -9.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.510125 4 C s 198 -12.178176 8 C s
285 -9.498931 11 N s 162 -9.244657 6 C pz
131 8.178019 5 C px 102 7.649079 4 C px
14 -7.346068 1 N s 130 6.019993 5 C s
159 -6.002419 6 C s 161 -5.874305 6 C py
Vector 97 Occ=0.000000D+00 E= 3.286155D-01
MO Center= 4.8D-01, -1.1D+00, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.940237 5 C s 198 -23.214986 8 C s
43 -15.826211 2 C s 159 13.373793 6 C s
133 -9.876334 5 C pz 101 9.154888 4 C s
285 -9.147504 11 N s 161 -8.964912 6 C py
200 -7.328566 8 C py 199 -4.932955 8 C px
Vector 98 Occ=0.000000D+00 E= 3.329829D-01
MO Center= 2.5D-01, -3.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.806163 4 C s 159 -41.473173 6 C s
43 -32.428264 2 C s 130 -19.877956 5 C s
198 11.499144 8 C s 160 10.790708 6 C px
131 9.712295 5 C px 104 -9.428427 4 C pz
46 -8.963674 2 C pz 102 7.489293 4 C px
Vector 99 Occ=0.000000D+00 E= 3.422241D-01
MO Center= 5.5D-01, -5.5D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.706310 5 C s 159 -28.998374 6 C s
101 27.267709 4 C s 285 16.406532 11 N s
198 14.482026 8 C s 131 9.945793 5 C px
102 7.032712 4 C px 97 6.183944 4 C s
133 6.159582 5 C pz 72 3.807010 3 O s
Vector 100 Occ=0.000000D+00 E= 3.468584D-01
MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.321191 4 C s 198 12.051813 8 C s
43 -7.406120 2 C s 324 -6.417850 14 H s
160 6.203640 6 C px 159 -5.961829 6 C s
285 -5.785635 11 N s 132 5.747195 5 C py
161 5.694772 6 C py 155 5.551978 6 C s
Vector 101 Occ=0.000000D+00 E= 3.556502D-01
MO Center= 3.9D-01, -1.6D+00, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.413903 4 C s 159 -18.244995 6 C s
43 -11.613951 2 C s 131 9.373637 5 C px
201 8.791625 8 C pz 162 -8.574019 6 C pz
285 7.864958 11 N s 130 -5.619782 5 C s
104 -5.447814 4 C pz 132 -4.729495 5 C py
Vector 102 Occ=0.000000D+00 E= 3.706341D-01
MO Center= -2.5D-01, 3.4D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.230017 5 C s 101 -17.118329 4 C s
159 15.966503 6 C s 198 -13.436404 8 C s
285 -11.285654 11 N s 39 -5.663147 2 C s
162 -5.490083 6 C pz 132 -5.358301 5 C py
102 -4.952062 4 C px 72 4.389504 3 O s
Vector 103 Occ=0.000000D+00 E= 3.797801D-01
MO Center= -5.8D-01, 1.2D+00, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.077922 4 C s 43 -16.437284 2 C s
285 11.080004 11 N s 14 6.559271 1 N s
159 -5.780713 6 C s 198 -5.541002 8 C s
46 -5.210454 2 C pz 72 -5.175431 3 O s
104 -5.165149 4 C pz 383 -4.928813 20 H s
Vector 104 Occ=0.000000D+00 E= 3.831125D-01
MO Center= -3.6D-02, -7.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.095691 5 C s 159 11.650761 6 C s
256 -9.882527 10 O s 43 8.628219 2 C s
14 -7.929642 1 N s 198 -7.309195 8 C s
161 -5.196331 6 C py 101 -4.923141 4 C s
44 -3.748414 2 C px 324 -3.720131 14 H s
Vector 105 Occ=0.000000D+00 E= 3.949640D-01
MO Center= 7.9D-02, 8.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.312136 4 C s 159 -9.642702 6 C s
72 -8.267688 3 O s 131 7.940552 5 C px
285 -7.815051 11 N s 133 -7.461788 5 C pz
198 -6.611322 8 C s 383 6.368418 20 H s
344 5.941534 16 H s 354 -5.941705 17 H s
Vector 106 Occ=0.000000D+00 E= 4.101442D-01
MO Center= 3.3D-01, -4.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 22.859453 11 N s 43 17.265790 2 C s
198 -11.909175 8 C s 130 -11.223285 5 C s
256 10.287195 10 O s 162 8.035842 6 C pz
160 7.808287 6 C px 159 -7.472125 6 C s
97 7.347814 4 C s 14 -6.635468 1 N s
Vector 107 Occ=0.000000D+00 E= 4.211044D-01
MO Center= 5.3D-01, -6.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.402518 4 C s 130 -26.478929 5 C s
159 -24.251296 6 C s 198 18.206900 8 C s
285 16.584375 11 N s 256 -7.628793 10 O s
131 7.085935 5 C px 102 5.679079 4 C px
194 5.523740 8 C s 200 5.051686 8 C py
Vector 108 Occ=0.000000D+00 E= 4.351389D-01
MO Center= 2.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.698139 11 N s 198 -15.197848 8 C s
256 11.454023 10 O s 227 9.059779 9 O s
130 -8.775301 5 C s 159 -8.614683 6 C s
363 -8.386798 18 H s 194 -8.194927 8 C s
162 7.044397 6 C pz 102 5.148413 4 C px
Vector 109 Occ=0.000000D+00 E= 4.521082D-01
MO Center= -5.2D-01, 7.6D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.242098 2 C s 155 7.274439 6 C s
72 -6.979269 3 O s 44 5.353019 2 C px
130 -5.178787 5 C s 101 -4.858238 4 C s
103 4.506724 4 C py 104 3.304562 4 C pz
39 3.014889 2 C s 198 3.018378 8 C s
Vector 110 Occ=0.000000D+00 E= 4.648876D-01
MO Center= -4.7D-01, 7.6D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.077003 5 C s 198 -9.725595 8 C s
101 -8.879802 4 C s 159 8.720026 6 C s
160 -5.311704 6 C px 72 -5.193671 3 O s
313 -4.681083 13 H s 17 4.647303 1 N pz
194 -3.919335 8 C s 303 3.848896 12 H s
Vector 111 Occ=0.000000D+00 E= 4.693427D-01
MO Center= -1.0D-01, 4.7D-01, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -32.065017 4 C s 43 29.536690 2 C s
39 9.112132 2 C s 159 8.937517 6 C s
130 -7.566182 5 C s 104 6.073524 4 C pz
133 6.050820 5 C pz 72 -5.858306 3 O s
160 -5.424556 6 C px 46 5.317414 2 C pz
Vector 112 Occ=0.000000D+00 E= 4.928065D-01
MO Center= 5.8D-01, 1.6D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.890037 5 C s 101 -10.918944 4 C s
155 -10.335976 6 C s 159 8.282768 6 C s
97 -7.401764 4 C s 43 6.213263 2 C s
194 6.177919 8 C s 227 -4.752612 9 O s
44 4.660171 2 C px 122 -3.864004 5 C s
Vector 113 Occ=0.000000D+00 E= 5.025717D-01
MO Center= 4.5D-01, -2.4D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.750079 4 C s 43 -20.807719 2 C s
159 -11.075171 6 C s 198 -6.311774 8 C s
104 -6.081542 4 C pz 39 -5.652251 2 C s
132 -4.938239 5 C py 103 4.589053 4 C py
46 -4.472159 2 C pz 126 -3.728976 5 C s
center of mass
--------------
x = 0.01012734 y = -0.06799499 z = -0.02009133
moments of inertia (a.u.)
------------------
1625.139320158031 725.863281932805 -7.148895543501
725.863281932805 1565.663055370898 158.105639950732
-7.148895543501 158.105639950732 2263.388906397091
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.765534 -0.382538 -0.382538 -0.000459
1 0 1 0 1.557932 0.779156 0.779156 -0.000380
1 0 0 1 0.134185 0.066272 0.066272 0.001641
2 2 0 0 -30.837935 -327.991829 -327.991829 625.145723
2 1 1 0 0.574799 189.765993 189.765993 -378.957188
2 1 0 1 -2.626953 1.207769 1.207769 -5.042491
2 0 2 0 -56.047602 -329.882317 -329.882317 603.717031
2 0 1 1 4.551656 39.097004 39.097004 -73.642353
2 0 0 2 -46.766553 -155.288362 -155.288362 263.810171
Line search:
step= 1.00 grad=-1.4D-07 hess= 8.1D-08 energy= -531.963175 mode=accept
new step= 1.00 predicted energy= -531.963175
--------
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 -2.88633578 1.49398628 -0.14343359
2 C 6.0000 -1.53645654 1.34704804 -0.20836470
3 O 8.0000 -0.89499660 1.80205706 -1.14638064
4 C 6.0000 -0.91515575 0.59805475 0.96120552
5 C 6.0000 0.61084030 0.69680406 1.09359187
6 C 6.0000 1.45994076 -0.20038023 0.17084834
7 H 1.0000 2.47472944 -0.19113718 0.57416506
8 C 6.0000 1.01641848 -1.67571535 0.28352281
9 O 8.0000 0.78532008 -2.21539904 1.33624556
10 O 8.0000 0.92440873 -2.29619983 -0.89416660
11 N 7.0000 1.52437019 0.18677775 -1.24740038
12 H 1.0000 -3.35974063 1.90159711 -0.93160538
13 H 1.0000 -3.43372536 1.05901963 0.57663196
14 H 1.0000 -1.22352012 -0.44875705 0.89715297
15 H 1.0000 -1.37149129 0.97750130 1.87826813
16 H 1.0000 0.85793784 0.41574514 2.11614011
17 H 1.0000 0.92860674 1.73065136 0.95530997
18 H 1.0000 1.15206099 -1.59323722 -1.55290737
19 H 1.0000 2.40380488 0.62981033 -1.47090998
20 H 1.0000 0.77347269 0.83472390 -1.47594897
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.0303466345
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0004587316 -0.0003803556 0.0016410104
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66306E-06
Largest S eigenvalue : 6.66306E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 82.2
Time prior to 1st pass: 82.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249788
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -531.9631746889 -1.09D+03 2.90D-06 5.26D-07 87.1
d= 0,ls=0.0,diis 2 -531.9631744976 1.91D-07 6.77D-06 2.67D-06 91.9
Total DFT energy = -531.963174497580
One electron energy = -1842.046995153634
Coulomb energy = 817.642118219572
Exchange-Corr. energy = -70.588644198001
Nuclear repulsion energy = 563.030346634484
Numeric. integr. density = 78.000037931889
Total iterative time = 9.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.019371D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565199 5 C s 118 0.452858 5 C s
Vector 11 Occ=2.000000D+00 E=-1.097932D+00
MO Center= 9.4D-01, -2.0D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.412624 10 O s 252 0.248823 10 O s
219 0.245254 9 O s 190 0.233044 8 C s
Vector 12 Occ=2.000000D+00 E=-1.065532D+00
MO Center= -1.3D+00, 1.6D+00, -7.7D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.438558 3 O s 68 0.298095 3 O s
35 0.239922 2 C s 60 -0.150934 3 O s
Vector 13 Occ=2.000000D+00 E=-1.016830D+00
MO Center= 9.0D-01, -2.0D+00, 4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.417229 9 O s 248 -0.306275 10 O s
223 0.296066 9 O s 252 -0.194636 10 O s
Vector 14 Occ=2.000000D+00 E=-9.328100D-01
MO Center= -2.5D+00, 1.5D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456210 1 N s 10 0.242206 1 N s
64 -0.213719 3 O s 2 -0.158885 1 N s
68 -0.157539 3 O s
Vector 15 Occ=2.000000D+00 E=-9.079670D-01
MO Center= 1.4D+00, 1.6D-01, -7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.425090 11 N s 151 0.237226 6 C s
281 0.213555 11 N s
Vector 16 Occ=2.000000D+00 E=-8.054442D-01
MO Center= -1.2D-01, 6.1D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312380 4 C s 122 0.283947 5 C s
277 -0.163846 11 N s
Vector 17 Occ=2.000000D+00 E=-7.278228D-01
MO Center= 3.1D-01, 2.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281593 6 C s 93 -0.235553 4 C s
101 0.180040 4 C s 277 -0.177268 11 N s
Vector 18 Occ=2.000000D+00 E=-6.572814D-01
MO Center= -1.4D-02, 3.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.251932 5 C s 35 -0.195616 2 C s
151 -0.181705 6 C s 190 -0.173654 8 C s
Vector 19 Occ=2.000000D+00 E=-6.060120D-01
MO Center= -1.3D+00, 5.9D-01, 1.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.221130 1 N px 35 0.208194 2 C s
190 -0.167317 8 C s 3 0.152512 1 N px
Vector 20 Occ=2.000000D+00 E=-5.896803D-01
MO Center= 5.9D-01, -1.4D+00, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.283232 10 O pz 247 0.193373 10 O pz
255 0.189203 10 O pz 190 0.166239 8 C s
Vector 21 Occ=2.000000D+00 E=-5.628594D-01
MO Center= -2.1D+00, 1.1D+00, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237335 1 N pz 312 0.179835 13 H s
302 -0.178169 12 H s 5 0.168474 1 N pz
Vector 22 Occ=2.000000D+00 E=-5.354790D-01
MO Center= 1.2D+00, 4.8D-02, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209762 11 N px 152 0.169402 6 C px
Vector 23 Occ=2.000000D+00 E=-5.170047D-01
MO Center= -3.1D-01, 6.2D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.153363 4 C s
Vector 24 Occ=2.000000D+00 E=-4.979379D-01
MO Center= -6.9D-03, 1.2D-01, 9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.269403 4 C s 190 -0.151278 8 C s
Vector 25 Occ=2.000000D+00 E=-4.884043D-01
MO Center= 2.8D-01, 3.3D-01, -7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.146617 11 N pz 154 0.143735 6 C pz
Vector 26 Occ=2.000000D+00 E=-4.696232D-01
MO Center= 2.0D-01, 9.3D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.123708 4 C s 382 0.122836 20 H s
38 0.120125 2 C pz 278 -0.117032 11 N px
65 0.111949 3 O px
Vector 27 Occ=2.000000D+00 E=-4.470626D-01
MO Center= 1.0D-01, -6.9D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.166341 4 C s
Vector 28 Occ=2.000000D+00 E=-4.376411D-01
MO Center= -3.2D-02, 8.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.203270 3 O s 67 -0.179688 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.323467D-01
MO Center= 4.0D-01, -9.4D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.199070 9 O pz 223 0.199875 9 O s
Vector 30 Occ=2.000000D+00 E=-4.168726D-01
MO Center= 1.5D-01, -2.3D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.150184 4 C px
Vector 31 Occ=2.000000D+00 E=-3.920291D-01
MO Center= 2.7D-02, -1.5D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.174225 4 C s 250 0.161040 10 O py
Vector 32 Occ=2.000000D+00 E=-3.832719D-01
MO Center= -7.4D-02, 5.4D-01, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.168208 16 H s 125 0.153518 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.640833D-01
MO Center= 8.0D-01, -1.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.204962 6 C px 176 0.187410 7 H s
94 0.171901 4 C px 123 -0.167062 5 C px
Vector 34 Occ=2.000000D+00 E=-3.597351D-01
MO Center= 4.9D-01, -4.3D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.187512 10 O py 124 0.174320 5 C py
254 -0.150397 10 O py
Vector 35 Occ=2.000000D+00 E=-3.143738D-01
MO Center= 8.2D-01, -2.0D+00, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.291492 10 O px 220 -0.286530 9 O px
101 0.278583 4 C s 253 0.268858 10 O px
224 -0.248414 9 O px 159 -0.205476 6 C s
245 0.199416 10 O px 216 -0.195755 9 O px
Vector 36 Occ=2.000000D+00 E=-3.031099D-01
MO Center= 8.0D-01, -3.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188418 11 N pz 283 0.185413 11 N py
279 0.181235 11 N py 284 0.179412 11 N pz
221 0.157888 9 O py
Vector 37 Occ=2.000000D+00 E=-3.012821D-01
MO Center= -2.0D+00, 1.6D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289168 1 N py 12 0.268985 1 N py
66 -0.231992 3 O py 70 -0.210960 3 O py
4 0.193572 1 N py 13 0.163896 1 N pz
9 0.162950 1 N pz 62 -0.158861 3 O py
Vector 38 Occ=2.000000D+00 E=-2.836825D-01
MO Center= -5.8D-01, 8.9D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.279568 3 O px 69 0.268917 3 O px
61 0.194474 3 O px 67 0.166670 3 O pz
71 0.157615 3 O pz
Vector 39 Occ=2.000000D+00 E=-2.559784D-01
MO Center= 1.0D+00, -1.0D+00, 8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.256627 9 O py 225 0.241125 9 O py
279 -0.206404 11 N py 283 -0.199907 11 N py
101 -0.190990 4 C s 217 0.178319 9 O py
Vector 40 Occ=0.000000D+00 E=-2.605755D-02
MO Center= -2.3D+00, 1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.075569 5 C s 159 1.930748 6 C s
334 -1.232387 15 H s 102 -0.975372 4 C px
314 -0.901941 13 H s 43 0.756119 2 C s
304 -0.676122 12 H s 285 -0.626747 11 N s
104 0.561178 4 C pz 44 -0.469161 2 C px
Vector 41 Occ=0.000000D+00 E=-1.743348D-02
MO Center= 7.2D-01, 5.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.716606 4 C s 159 -2.289264 6 C s
130 -1.444457 5 C s 178 1.364797 7 H s
43 -1.218400 2 C s 44 -0.900176 2 C px
354 0.690956 17 H s 314 -0.673121 13 H s
374 0.676479 19 H s 104 -0.647505 4 C pz
Vector 42 Occ=0.000000D+00 E=-1.162569D-02
MO Center= -1.4D+00, 1.2D+00, -5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.752576 15 H s 324 -1.360816 14 H s
104 -1.062657 4 C pz 103 -0.943686 4 C py
43 -0.724980 2 C s 159 0.652640 6 C s
178 -0.637931 7 H s 160 0.525404 6 C px
130 0.504856 5 C s 131 -0.441977 5 C px
Vector 43 Occ=0.000000D+00 E= 6.363507D-03
MO Center= -5.4D-01, 1.2D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.846467 2 C s 334 -1.613425 15 H s
344 -1.490529 16 H s 304 1.357610 12 H s
101 -1.229296 4 C s 104 1.138166 4 C pz
374 0.986329 19 H s 198 0.854444 8 C s
133 0.827157 5 C pz 44 0.739889 2 C px
Vector 44 Occ=0.000000D+00 E= 9.083137D-03
MO Center= 2.4D-01, -7.0D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.569140 8 C s 133 1.328111 5 C pz
161 1.329785 6 C py 344 -1.156939 16 H s
324 -1.091960 14 H s 304 1.045686 12 H s
374 -0.904942 19 H s 44 0.802730 2 C px
130 -0.675252 5 C s 200 0.675086 8 C py
Vector 45 Occ=0.000000D+00 E= 1.772495D-02
MO Center= -2.6D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.263363 4 C s 159 -3.197106 6 C s
130 -3.163823 5 C s 354 3.136009 17 H s
43 -2.951694 2 C s 198 2.075605 8 C s
104 -1.627235 4 C pz 178 -1.542380 7 H s
285 1.523288 11 N s 160 1.487683 6 C px
Vector 46 Occ=0.000000D+00 E= 2.324022D-02
MO Center= 1.2D+00, -8.0D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.968283 7 H s 101 -2.760125 4 C s
160 -2.683835 6 C px 43 2.441775 2 C s
104 2.057438 4 C pz 162 -1.881425 6 C pz
334 -1.819393 15 H s 44 1.728554 2 C px
130 -1.377395 5 C s 384 -1.162245 20 H s
Vector 47 Occ=0.000000D+00 E= 2.662013D-02
MO Center= -4.6D-01, 3.1D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.412826 4 C s 198 3.840145 8 C s
159 -2.986009 6 C s 130 -2.807140 5 C s
43 -2.376812 2 C s 344 -2.026331 16 H s
314 2.007480 13 H s 354 2.016779 17 H s
304 -1.451945 12 H s 133 1.434676 5 C pz
Vector 48 Occ=0.000000D+00 E= 4.134500D-02
MO Center= -4.6D-01, 7.3D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.985371 17 H s 101 4.696165 4 C s
324 -4.020290 14 H s 334 3.972234 15 H s
132 3.131826 5 C py 344 2.922905 16 H s
103 -2.870074 4 C py 133 -2.240621 5 C pz
102 1.906199 4 C px 178 -1.847758 7 H s
Vector 49 Occ=0.000000D+00 E= 4.697557D-02
MO Center= 2.8D-01, -1.6D-01, 3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.679779 4 C s 344 -3.638159 16 H s
198 -3.140626 8 C s 334 3.113463 15 H s
324 -2.811010 14 H s 285 2.642097 11 N s
104 -2.482206 4 C pz 364 2.192682 18 H s
159 -2.051207 6 C s 354 1.951000 17 H s
Vector 50 Occ=0.000000D+00 E= 5.135498D-02
MO Center= -3.0D-01, 4.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.501016 4 C s 159 -9.466087 6 C s
130 -7.929247 5 C s 344 3.675464 16 H s
285 3.484673 11 N s 102 3.367414 4 C px
160 3.354373 6 C px 178 -3.190060 7 H s
131 3.047460 5 C px 314 2.391438 13 H s
Vector 51 Occ=0.000000D+00 E= 6.365904D-02
MO Center= -1.2D-01, 7.2D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.599158 4 C s 43 -8.571724 2 C s
159 -4.499258 6 C s 384 4.329557 20 H s
44 -3.824621 2 C px 178 3.346572 7 H s
198 2.876967 8 C s 46 -2.792899 2 C pz
324 -2.742236 14 H s 45 2.725968 2 C py
Vector 52 Occ=0.000000D+00 E= 6.873553D-02
MO Center= -5.7D-03, -6.6D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.502735 2 C s 198 6.388809 8 C s
130 -4.978026 5 C s 200 2.926015 8 C py
101 -2.743620 4 C s 104 2.304006 4 C pz
14 -2.265775 1 N s 161 1.965842 6 C py
45 -1.843868 2 C py 132 1.547046 5 C py
Vector 53 Occ=0.000000D+00 E= 7.930248D-02
MO Center= -4.8D-01, 8.9D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.502472 2 C s 101 -8.278369 4 C s
46 3.713495 2 C pz 14 -3.054967 1 N s
102 2.879184 4 C px 354 -2.879291 17 H s
132 2.827985 5 C py 344 2.370651 16 H s
159 2.003139 6 C s 103 -1.970927 4 C py
Vector 54 Occ=0.000000D+00 E= 8.445667D-02
MO Center= -8.9D-01, 6.6D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.608553 5 C s 102 -5.852154 4 C px
198 -4.983427 8 C s 43 -4.477208 2 C s
159 3.790076 6 C s 334 -3.806753 15 H s
101 3.423951 4 C s 344 3.120681 16 H s
384 -2.926049 20 H s 44 -2.894936 2 C px
Vector 55 Occ=0.000000D+00 E= 8.996963D-02
MO Center= 1.2D+00, 4.9D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.585885 6 C s 101 -11.496755 4 C s
43 10.649317 2 C s 198 8.517797 8 C s
285 -6.683560 11 N s 130 4.964053 5 C s
102 -4.202330 4 C px 178 -4.202050 7 H s
161 3.783520 6 C py 334 -3.671205 15 H s
Vector 56 Occ=0.000000D+00 E= 9.722391D-02
MO Center= 5.4D-02, 1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.400941 4 C s 14 -4.557354 1 N s
324 -4.124244 14 H s 44 -4.094695 2 C px
285 3.535829 11 N s 43 3.300704 2 C s
130 -3.214230 5 C s 162 3.143110 6 C pz
160 3.040491 6 C px 178 -2.767732 7 H s
Vector 57 Occ=0.000000D+00 E= 9.801783D-02
MO Center= -5.3D-01, -2.5D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.994374 1 N s 200 2.676279 8 C py
44 2.466783 2 C px 101 -2.266288 4 C s
45 2.234513 2 C py 324 2.130986 14 H s
103 -2.027333 4 C py 43 -1.728808 2 C s
161 1.690359 6 C py 104 -1.664864 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.040027D-01
MO Center= 4.2D-01, -3.2D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.461400 4 C s 43 26.229903 2 C s
104 9.800253 4 C pz 159 8.240686 6 C s
160 -7.341547 6 C px 178 6.237173 7 H s
46 6.200191 2 C pz 45 -4.424890 2 C py
285 -4.351870 11 N s 132 3.180788 5 C py
Vector 59 Occ=0.000000D+00 E= 1.100224D-01
MO Center= -9.6D-01, 7.6D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -6.407196 16 H s 198 6.306361 8 C s
133 6.245545 5 C pz 101 -5.058353 4 C s
102 -4.922024 4 C px 44 4.651195 2 C px
160 -3.241755 6 C px 46 3.087177 2 C pz
159 2.965784 6 C s 304 2.755512 12 H s
Vector 60 Occ=0.000000D+00 E= 1.171371D-01
MO Center= 8.2D-02, 9.0D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 4.139664 20 H s 374 -3.722481 19 H s
46 3.192866 2 C pz 104 -3.142455 4 C pz
101 -3.115845 4 C s 44 -3.004632 2 C px
162 -2.946402 6 C pz 334 2.636122 15 H s
285 -2.517518 11 N s 72 2.328732 3 O s
Vector 61 Occ=0.000000D+00 E= 1.204875D-01
MO Center= 1.1D+00, -5.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.402371 4 C s 130 13.014800 5 C s
43 -12.672329 2 C s 198 -12.201469 8 C s
162 -6.717320 6 C pz 161 -6.074410 6 C py
201 5.662917 8 C pz 131 5.535505 5 C px
160 4.853716 6 C px 104 -4.707826 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.217997D-01
MO Center= 1.2D+00, 1.2D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.683706 5 C s 101 12.941544 4 C s
159 -11.618109 6 C s 198 10.309346 8 C s
178 -7.658712 7 H s 43 -6.926799 2 C s
160 6.051067 6 C px 162 5.679297 6 C pz
285 4.301608 11 N s 354 4.252505 17 H s
Vector 63 Occ=0.000000D+00 E= 1.313947D-01
MO Center= 3.6D-01, -3.9D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.798207 4 C s 159 -17.572876 6 C s
198 16.408469 8 C s 43 -14.546427 2 C s
130 -11.389695 5 C s 162 -7.377084 6 C pz
131 6.979062 5 C px 200 4.894017 8 C py
46 -4.512620 2 C pz 161 4.155866 6 C py
Vector 64 Occ=0.000000D+00 E= 1.327055D-01
MO Center= -3.3D-01, 4.3D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.965108 4 C s 159 -14.389334 6 C s
130 -9.369730 5 C s 198 8.708571 8 C s
102 6.603293 4 C px 131 4.634194 5 C px
285 4.487146 11 N s 354 -4.372514 17 H s
160 3.960555 6 C px 43 -3.860208 2 C s
Vector 65 Occ=0.000000D+00 E= 1.366233D-01
MO Center= -5.9D-02, 1.0D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.995326 4 C s 43 -12.314486 2 C s
159 -10.362282 6 C s 160 8.144743 6 C px
324 -5.908035 14 H s 46 -5.178351 2 C pz
285 5.110542 11 N s 130 -4.022814 5 C s
354 3.876023 17 H s 178 -3.760609 7 H s
Vector 66 Occ=0.000000D+00 E= 1.386112D-01
MO Center= 5.8D-01, 5.7D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.685990 4 C s 133 -8.299867 5 C pz
344 7.795139 16 H s 354 -7.734322 17 H s
161 -6.910235 6 C py 131 6.124776 5 C px
159 -5.614769 6 C s 132 5.382533 5 C py
43 -4.867860 2 C s 14 2.817982 1 N s
Vector 67 Occ=0.000000D+00 E= 1.410260D-01
MO Center= 5.2D-01, 5.8D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.590457 4 C s 131 13.730627 5 C px
159 -12.680505 6 C s 198 -12.165139 8 C s
161 -10.900556 6 C py 102 8.813902 4 C px
132 -6.374444 5 C py 162 -5.039828 6 C pz
354 4.482151 17 H s 324 4.394772 14 H s
Vector 68 Occ=0.000000D+00 E= 1.500830D-01
MO Center= -1.8D+00, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.564561 2 C s 198 -7.794843 8 C s
101 -6.401303 4 C s 103 -5.742650 4 C py
46 3.654424 2 C pz 160 3.329890 6 C px
314 -3.319262 13 H s 324 -3.122073 14 H s
178 -3.074424 7 H s 102 3.011243 4 C px
Vector 69 Occ=0.000000D+00 E= 1.576528D-01
MO Center= -2.9D-01, 3.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.942149 2 C s 101 -23.726560 4 C s
198 -21.932084 8 C s 159 12.155671 6 C s
161 -9.615165 6 C py 103 -8.817317 4 C py
130 8.036939 5 C s 44 7.593971 2 C px
324 -7.472118 14 H s 200 -6.599430 8 C py
Vector 70 Occ=0.000000D+00 E= 1.622287D-01
MO Center= -1.6D+00, 7.5D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.906489 4 C s 159 -13.051068 6 C s
130 -9.729206 5 C s 160 6.062490 6 C px
334 -5.567156 15 H s 344 5.537541 16 H s
102 4.101753 4 C px 178 -3.655498 7 H s
314 3.635852 13 H s 324 -3.230828 14 H s
Vector 71 Occ=0.000000D+00 E= 1.707619D-01
MO Center= -4.5D-01, 1.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.326733 4 C s 43 -26.097326 2 C s
159 -22.285959 6 C s 104 -8.219521 4 C pz
131 8.092991 5 C px 160 6.407483 6 C px
46 -5.711514 2 C pz 130 -5.416100 5 C s
14 5.190860 1 N s 285 5.108563 11 N s
Vector 72 Occ=0.000000D+00 E= 1.749776D-01
MO Center= -4.7D-01, -2.8D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.688149 4 C s 159 -14.247715 6 C s
43 -13.394881 2 C s 130 -8.809167 5 C s
324 6.731682 14 H s 44 6.420206 2 C px
131 6.130628 5 C px 103 5.946064 4 C py
14 5.916170 1 N s 104 -4.085431 4 C pz
Vector 73 Occ=0.000000D+00 E= 1.791825D-01
MO Center= -1.2D-01, 6.4D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.926583 2 C s 101 -5.811269 4 C s
46 4.245985 2 C pz 44 4.002899 2 C px
344 3.739786 16 H s 285 -3.531149 11 N s
178 -2.752112 7 H s 287 -2.736686 11 N py
159 2.649702 6 C s 17 -2.408239 1 N pz
Vector 74 Occ=0.000000D+00 E= 1.822790D-01
MO Center= 8.1D-01, 5.7D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.108967 4 C s 133 -7.060885 5 C pz
159 -6.955000 6 C s 161 -4.836775 6 C py
104 4.587423 4 C pz 344 4.374457 16 H s
131 4.311350 5 C px 334 -4.311144 15 H s
103 3.446045 4 C py 46 -3.317578 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.877443D-01
MO Center= 4.9D-01, -2.2D-01, 5.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.901803 2 C s 101 -11.138632 4 C s
132 9.399725 5 C py 103 -7.737816 4 C py
130 -7.709075 5 C s 198 6.001016 8 C s
324 -5.580827 14 H s 162 5.317390 6 C pz
102 5.103646 4 C px 354 -4.669513 17 H s
Vector 76 Occ=0.000000D+00 E= 2.003677D-01
MO Center= 4.4D-02, 6.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.051619 4 C s 43 6.917459 2 C s
160 -6.641445 6 C px 324 -6.048676 14 H s
132 5.798184 5 C py 198 5.630696 8 C s
103 -5.426782 4 C py 178 5.393858 7 H s
133 4.704983 5 C pz 159 4.150452 6 C s
Vector 77 Occ=0.000000D+00 E= 2.062645D-01
MO Center= 4.0D-01, 3.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.453918 8 C s 130 -19.481867 5 C s
43 12.410116 2 C s 159 -8.049018 6 C s
285 7.744144 11 N s 44 7.454383 2 C px
133 6.600608 5 C pz 384 -6.171790 20 H s
161 5.946377 6 C py 200 5.628551 8 C py
Vector 78 Occ=0.000000D+00 E= 2.124168D-01
MO Center= 2.3D-02, 9.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.824622 4 C s 159 -17.232141 6 C s
43 -13.392615 2 C s 130 -8.369581 5 C s
198 7.628013 8 C s 131 7.389066 5 C px
102 6.612313 4 C px 334 4.266011 15 H s
46 -4.204912 2 C pz 104 -4.200324 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.190980D-01
MO Center= -1.4D-02, 4.5D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.580229 2 C s 131 12.128254 5 C px
101 -11.849167 4 C s 104 10.729089 4 C pz
161 -8.494687 6 C py 162 -7.938288 6 C pz
46 7.829111 2 C pz 102 6.464763 4 C px
285 -6.138799 11 N s 198 -5.185910 8 C s
Vector 80 Occ=0.000000D+00 E= 2.212820D-01
MO Center= -3.2D-01, 9.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.668999 4 C s 159 -22.245078 6 C s
130 -17.311404 5 C s 43 -12.005200 2 C s
198 12.056292 8 C s 102 7.892632 4 C px
131 7.228020 5 C px 132 -6.639449 5 C py
104 -6.478089 4 C pz 133 5.821016 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.240497D-01
MO Center= 2.1D-01, -1.3D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.636557 4 C s 159 -26.724405 6 C s
102 17.121658 4 C px 130 -14.445045 5 C s
131 12.818142 5 C px 285 8.425308 11 N s
161 -7.393862 6 C py 133 -6.813446 5 C pz
43 -6.279231 2 C s 44 -5.315310 2 C px
Vector 82 Occ=0.000000D+00 E= 2.307942D-01
MO Center= 1.3D+00, 1.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.948926 5 C s 198 -15.016382 8 C s
159 10.739074 6 C s 162 -10.748061 6 C pz
43 -10.177911 2 C s 161 -8.542289 6 C py
384 -6.607962 20 H s 285 -6.068523 11 N s
132 -5.510236 5 C py 101 5.072046 4 C s
Vector 83 Occ=0.000000D+00 E= 2.372410D-01
MO Center= 5.3D-01, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.462505 8 C s 101 -25.180826 4 C s
43 24.800532 2 C s 130 -15.421264 5 C s
161 12.798645 6 C py 285 -7.311887 11 N s
104 6.831054 4 C pz 200 6.384095 8 C py
44 4.634543 2 C px 155 4.316831 6 C s
Vector 84 Occ=0.000000D+00 E= 2.447676D-01
MO Center= 2.8D-01, -3.8D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.309411 5 C s 159 14.288138 6 C s
43 -13.501605 2 C s 285 -11.639520 11 N s
101 -8.345106 4 C s 131 -7.965478 5 C px
14 6.641347 1 N s 102 -5.637953 4 C px
104 -5.214588 4 C pz 194 3.841202 8 C s
Vector 85 Occ=0.000000D+00 E= 2.509980D-01
MO Center= -8.2D-01, 7.4D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.893664 2 C s 101 -8.392051 4 C s
159 6.453788 6 C s 198 6.358211 8 C s
14 -5.826528 1 N s 285 -4.449486 11 N s
104 4.291891 4 C pz 344 4.110934 16 H s
132 3.911814 5 C py 44 -3.754229 2 C px
Vector 86 Occ=0.000000D+00 E= 2.661670D-01
MO Center= -1.7D-01, 4.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 55.999982 4 C s 43 -38.204298 2 C s
159 -25.162379 6 C s 198 15.735528 8 C s
131 10.666459 5 C px 160 9.901279 6 C px
130 -7.986813 5 C s 162 -7.840084 6 C pz
104 -7.495440 4 C pz 103 7.363766 4 C py
Vector 87 Occ=0.000000D+00 E= 2.717484D-01
MO Center= -5.5D-01, 5.5D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.775057 1 N s 43 -16.466591 2 C s
44 7.895468 2 C px 198 6.420609 8 C s
101 -6.149603 4 C s 39 -5.900923 2 C s
133 5.702696 5 C pz 161 4.580170 6 C py
344 -3.772567 16 H s 178 3.408471 7 H s
Vector 88 Occ=0.000000D+00 E= 2.803783D-01
MO Center= 5.6D-01, -1.2D+00, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.659867 2 C s 102 14.955273 4 C px
159 -14.539979 6 C s 101 12.179754 4 C s
131 11.802002 5 C px 130 -10.799488 5 C s
198 -9.546970 8 C s 160 7.474439 6 C px
161 -5.778149 6 C py 178 -4.639135 7 H s
Vector 89 Occ=0.000000D+00 E= 2.806927D-01
MO Center= 3.8D-01, -2.5D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.119691 4 C s 130 -12.386029 5 C s
159 -12.189875 6 C s 102 9.707474 4 C px
285 9.410136 11 N s 162 8.916780 6 C pz
160 8.272124 6 C px 14 7.140147 1 N s
178 -5.936587 7 H s 103 -4.892909 4 C py
Vector 90 Occ=0.000000D+00 E= 2.852215D-01
MO Center= 7.8D-01, 6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.146700 6 C px 162 6.584998 6 C pz
131 -6.434081 5 C px 104 -5.430027 4 C pz
159 5.193128 6 C s 178 -5.192273 7 H s
43 -4.401873 2 C s 102 -4.065832 4 C px
324 -3.536193 14 H s 44 3.493871 2 C px
Vector 91 Occ=0.000000D+00 E= 2.916532D-01
MO Center= 4.1D-01, -1.8D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.255124 4 C s 159 -24.099309 6 C s
285 14.296595 11 N s 43 -13.157597 2 C s
102 12.445310 4 C px 160 11.869812 6 C px
131 11.340935 5 C px 161 -9.074426 6 C py
198 -7.871071 8 C s 130 -7.718295 5 C s
Vector 92 Occ=0.000000D+00 E= 3.003151D-01
MO Center= -2.3D-01, 3.1D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.397989 4 C s 159 -19.173811 6 C s
43 -13.562648 2 C s 198 -11.560779 8 C s
131 8.430278 5 C px 132 -7.662914 5 C py
160 6.375461 6 C px 285 6.155068 11 N s
161 -5.654847 6 C py 104 -5.350358 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.055163D-01
MO Center= -7.0D-01, 5.8D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.741835 2 C s 130 -17.969014 5 C s
198 12.530314 8 C s 14 -7.266573 1 N s
46 7.283881 2 C pz 159 -6.879403 6 C s
132 6.409109 5 C py 103 -4.898764 4 C py
101 -4.597971 4 C s 285 4.319265 11 N s
Vector 94 Occ=0.000000D+00 E= 3.123748D-01
MO Center= 4.4D-01, -6.7D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.840881 4 C s 43 28.417869 2 C s
198 -16.424525 8 C s 159 11.298124 6 C s
14 -8.482496 1 N s 46 6.489754 2 C pz
161 -6.188302 6 C py 103 -5.437548 4 C py
285 -4.801896 11 N s 160 4.768337 6 C px
Vector 95 Occ=0.000000D+00 E= 3.172116D-01
MO Center= -4.3D-01, 6.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.670183 4 C s 43 -13.977905 2 C s
44 -8.653454 2 C px 159 -7.829484 6 C s
133 -6.202596 5 C pz 46 -5.283413 2 C pz
198 5.133124 8 C s 160 4.973313 6 C px
17 4.914676 1 N pz 102 4.641253 4 C px
Vector 96 Occ=0.000000D+00 E= 3.242187D-01
MO Center= 3.2D-01, -9.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.474356 4 C s 198 -12.160507 8 C s
285 -9.496381 11 N s 162 -9.241511 6 C pz
131 8.175904 5 C px 102 7.650396 4 C px
14 -7.359104 1 N s 130 6.000549 5 C s
159 -5.997393 6 C s 161 -5.867075 6 C py
Vector 97 Occ=0.000000D+00 E= 3.286090D-01
MO Center= 4.8D-01, -1.1D+00, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.958534 5 C s 198 -23.223130 8 C s
43 -15.836077 2 C s 159 13.376250 6 C s
133 -9.887140 5 C pz 101 9.169886 4 C s
285 -9.170669 11 N s 161 -8.965044 6 C py
200 -7.327598 8 C py 199 -4.928016 8 C px
Vector 98 Occ=0.000000D+00 E= 3.329896D-01
MO Center= 2.5D-01, -3.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.828032 4 C s 159 -41.493346 6 C s
43 -32.423511 2 C s 130 -19.894209 5 C s
198 11.512288 8 C s 160 10.795926 6 C px
131 9.717783 5 C px 104 -9.432340 4 C pz
46 -8.961975 2 C pz 102 7.494493 4 C px
Vector 99 Occ=0.000000D+00 E= 3.422318D-01
MO Center= 5.5D-01, -5.6D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.685224 5 C s 159 -28.982269 6 C s
101 27.263843 4 C s 285 16.395054 11 N s
198 14.478109 8 C s 131 9.941009 5 C px
102 7.028736 4 C px 97 6.183086 4 C s
133 6.154314 5 C pz 72 3.806630 3 O s
Vector 100 Occ=0.000000D+00 E= 3.468669D-01
MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.198316 4 C s 198 12.062777 8 C s
43 -7.373558 2 C s 324 -6.407966 14 H s
160 6.184940 6 C px 159 -5.899407 6 C s
285 -5.802856 11 N s 132 5.752468 5 C py
161 5.708666 6 C py 155 5.553178 6 C s
Vector 101 Occ=0.000000D+00 E= 3.556599D-01
MO Center= 3.9D-01, -1.6D+00, 7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.429936 4 C s 159 -18.250019 6 C s
43 -11.621914 2 C s 131 9.370439 5 C px
201 8.792016 8 C pz 162 -8.568928 6 C pz
285 7.865379 11 N s 130 -5.621475 5 C s
104 -5.451861 4 C pz 132 -4.724687 5 C py
Vector 102 Occ=0.000000D+00 E= 3.706236D-01
MO Center= -2.5D-01, 3.4D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.222937 5 C s 101 -17.156110 4 C s
159 15.976315 6 C s 198 -13.426071 8 C s
285 -11.295092 11 N s 39 -5.663224 2 C s
162 -5.489332 6 C pz 132 -5.359030 5 C py
102 -4.955678 4 C px 72 4.393475 3 O s
Vector 103 Occ=0.000000D+00 E= 3.797738D-01
MO Center= -5.8D-01, 1.2D+00, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.065464 4 C s 43 -16.445267 2 C s
285 11.079438 11 N s 14 6.566869 1 N s
159 -5.781141 6 C s 198 -5.542642 8 C s
46 -5.212951 2 C pz 72 -5.171690 3 O s
104 -5.171147 4 C pz 383 -4.927993 20 H s
Vector 104 Occ=0.000000D+00 E= 3.831067D-01
MO Center= -3.3D-02, -7.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.099897 5 C s 159 11.637823 6 C s
256 -9.884665 10 O s 43 8.596655 2 C s
14 -7.920399 1 N s 198 -7.308055 8 C s
161 -5.197391 6 C py 101 -4.876727 4 C s
44 -3.748466 2 C px 324 -3.718463 14 H s
Vector 105 Occ=0.000000D+00 E= 3.949566D-01
MO Center= 7.9D-02, 8.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.314998 4 C s 159 -9.639528 6 C s
72 -8.269864 3 O s 131 7.941129 5 C px
285 -7.815689 11 N s 133 -7.462242 5 C pz
198 -6.615148 8 C s 383 6.367349 20 H s
344 5.941752 16 H s 354 -5.944343 17 H s
Vector 106 Occ=0.000000D+00 E= 4.101370D-01
MO Center= 3.3D-01, -4.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 22.853640 11 N s 43 17.267744 2 C s
198 -11.928107 8 C s 130 -11.206861 5 C s
256 10.294485 10 O s 162 8.035374 6 C pz
160 7.808949 6 C px 159 -7.459025 6 C s
97 7.349320 4 C s 14 -6.638765 1 N s
Vector 107 Occ=0.000000D+00 E= 4.210859D-01
MO Center= 5.3D-01, -6.6D-01, 1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.402053 4 C s 130 -26.494827 5 C s
159 -24.259929 6 C s 198 18.205068 8 C s
285 16.600321 11 N s 256 -7.620205 10 O s
131 7.087370 5 C px 102 5.683544 4 C px
194 5.524580 8 C s 200 5.051974 8 C py
Vector 108 Occ=0.000000D+00 E= 4.351376D-01
MO Center= 2.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.686771 11 N s 198 -15.193863 8 C s
256 11.447601 10 O s 227 9.059560 9 O s
130 -8.767570 5 C s 159 -8.610607 6 C s
363 -8.383009 18 H s 194 -8.195247 8 C s
162 7.041951 6 C pz 102 5.146649 4 C px
Vector 109 Occ=0.000000D+00 E= 4.521056D-01
MO Center= -5.2D-01, 7.6D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.255683 2 C s 155 7.274669 6 C s
72 -6.982517 3 O s 44 5.355462 2 C px
130 -5.183357 5 C s 101 -4.873946 4 C s
103 4.504032 4 C py 104 3.306708 4 C pz
39 3.018516 2 C s 198 3.019199 8 C s
Vector 110 Occ=0.000000D+00 E= 4.648756D-01
MO Center= -4.7D-01, 7.6D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.066141 5 C s 198 -9.724445 8 C s
101 -8.933417 4 C s 159 8.735592 6 C s
160 -5.321482 6 C px 72 -5.202098 3 O s
313 -4.679254 13 H s 17 4.646694 1 N pz
194 -3.927276 8 C s 303 3.849398 12 H s
Vector 111 Occ=0.000000D+00 E= 4.693395D-01
MO Center= -1.0D-01, 4.7D-01, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -32.056420 4 C s 43 29.536713 2 C s
39 9.109598 2 C s 159 8.928829 6 C s
130 -7.580730 5 C s 104 6.072786 4 C pz
133 6.052997 5 C pz 72 -5.847157 3 O s
160 -5.416206 6 C px 46 5.322463 2 C pz
Vector 112 Occ=0.000000D+00 E= 4.928052D-01
MO Center= 5.8D-01, 1.6D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.889679 5 C s 101 -10.902130 4 C s
155 -10.336149 6 C s 159 8.274315 6 C s
97 -7.401577 4 C s 43 6.204706 2 C s
194 6.177914 8 C s 227 -4.753193 9 O s
44 4.658198 2 C px 122 -3.863620 5 C s
Vector 113 Occ=0.000000D+00 E= 5.025678D-01
MO Center= 4.5D-01, -2.5D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.733531 4 C s 43 -20.797938 2 C s
159 -11.069766 6 C s 198 -6.306824 8 C s
104 -6.081015 4 C pz 39 -5.651815 2 C s
132 -4.937456 5 C py 103 4.587310 4 C py
46 -4.469533 2 C pz 126 -3.734349 5 C s
center of mass
--------------
x = 0.01012734 y = -0.06799499 z = -0.02009133
moments of inertia (a.u.)
------------------
1625.139320158031 725.863281932805 -7.148895543501
725.863281932805 1565.663055370898 158.105639950732
-7.148895543501 158.105639950732 2263.388906397091
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.766586 -0.383064 -0.383064 -0.000459
1 0 1 0 1.557403 0.778892 0.778892 -0.000380
1 0 0 1 0.137612 0.067985 0.067985 0.001641
2 2 0 0 -30.833254 -327.989488 -327.989488 625.145723
2 1 1 0 0.573941 189.765565 189.765565 -378.957188
2 1 0 1 -2.624946 1.208773 1.208773 -5.042491
2 0 2 0 -56.047451 -329.882241 -329.882241 603.717031
2 0 1 1 4.543890 39.093121 39.093121 -73.642353
2 0 0 2 -46.763307 -155.286739 -155.286739 263.810171
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454384 2.823225 -0.271050 -0.000087 0.000025 0.000001
2 C -2.903482 2.545552 -0.393752 0.000180 0.000010 -0.000105
3 O -1.691298 3.405394 -2.166345 -0.000038 -0.000020 0.000052
4 C -1.729394 1.130160 1.816415 0.000022 0.000019 0.000015
5 C 1.154321 1.316769 2.066589 0.000001 -0.000012 -0.000028
6 C 2.758888 -0.378664 0.322857 -0.000012 -0.000045 -0.000010
7 H 4.676561 -0.361197 1.085015 -0.000015 -0.000007 0.000002
8 C 1.920752 -3.166643 0.535780 0.000038 0.000023 -0.000454
9 O 1.484040 -4.186497 2.525138 -0.000025 -0.000065 0.000117
10 O 1.746879 -4.339188 -1.689730 0.000029 0.000152 0.000214
11 N 2.880642 0.352959 -2.357245 -0.000007 0.000036 0.000007
12 H -6.348989 3.593497 -1.760479 -0.000020 0.000013 -0.000013
13 H -6.488800 2.001257 1.089676 -0.000033 -0.000019 0.000041
14 H -2.312118 -0.848028 1.695373 -0.000014 -0.000016 0.000003
15 H -2.591743 1.847210 3.549412 -0.000010 0.000004 0.000018
16 H 1.621267 0.785644 3.998925 0.000003 -0.000011 0.000027
17 H 1.754812 3.270457 1.805274 -0.000003 -0.000005 -0.000000
18 H 2.177080 -3.010782 -2.934569 -0.000021 -0.000063 0.000085
19 H 4.542533 1.190169 -2.779617 -0.000017 -0.000004 0.000015
20 H 1.461651 1.577399 -2.789139 0.000028 -0.000016 0.000013
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.82 |
----------------------------------------
| WALL | 0.01 | 8.80 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -531.96317450 1.7D-07 0.00045 0.00008 0.00007 0.00027 128.4
ok ok ok
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66651E-06
Largest S eigenvalue : 6.66651E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.67D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 102.1
Time prior to 1st pass: 102.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249788
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -531.9631611171 -1.09D+03 2.65D-05 7.71D-05 107.0
d= 0,ls=0.0,diis 2 -531.9631569466 4.17D-06 4.52D-05 1.36D-04 111.9
d= 0,ls=0.0,diis 3 -531.9631081411 4.88D-05 3.34D-05 6.84D-04 116.7
d= 0,ls=0.0,diis 4 -531.9631685301 -6.04D-05 1.39D-06 5.20D-07 121.6
d= 0,ls=0.0,diis 5 -531.9631685690 -3.89D-08 5.52D-07 1.10D-07 126.5
Total DFT energy = -531.963168568995
One electron energy = -1842.020526063287
Coulomb energy = 817.629931144470
Exchange-Corr. energy = -70.588674836630
Nuclear repulsion energy = 563.016101186452
Numeric. integr. density = 78.000037704353
Total iterative time = 24.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.019374D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565200 5 C s 118 0.452858 5 C s
Vector 11 Occ=2.000000D+00 E=-1.097366D+00
MO Center= 9.4D-01, -2.0D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.407844 10 O s 219 0.251709 9 O s
252 0.246170 10 O s 190 0.234276 8 C s
Vector 12 Occ=2.000000D+00 E=-1.065311D+00
MO Center= -1.3D+00, 1.6D+00, -7.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.438253 3 O s 68 0.297922 3 O s
35 0.240072 2 C s 6 0.150483 1 N s
60 -0.150830 3 O s
Vector 13 Occ=2.000000D+00 E=-1.017420D+00
MO Center= 9.0D-01, -2.0D+00, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413405 9 O s 248 -0.312522 10 O s
223 0.293832 9 O s 252 -0.198528 10 O s
Vector 14 Occ=2.000000D+00 E=-9.329348D-01
MO Center= -2.5D+00, 1.5D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456066 1 N s 10 0.242113 1 N s
64 -0.214253 3 O s 2 -0.158838 1 N s
68 -0.157920 3 O s
Vector 15 Occ=2.000000D+00 E=-9.078200D-01
MO Center= 1.4D+00, 1.6D-01, -7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.424991 11 N s 151 0.237269 6 C s
281 0.213482 11 N s
Vector 16 Occ=2.000000D+00 E=-8.054897D-01
MO Center= -1.2D-01, 6.1D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312452 4 C s 122 0.283840 5 C s
277 -0.163982 11 N s
Vector 17 Occ=2.000000D+00 E=-7.278440D-01
MO Center= 3.1D-01, 2.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281389 6 C s 93 -0.235536 4 C s
101 0.180086 4 C s 277 -0.177287 11 N s
Vector 18 Occ=2.000000D+00 E=-6.572565D-01
MO Center= -1.6D-02, 3.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.251666 5 C s 35 -0.195817 2 C s
151 -0.182097 6 C s 190 -0.173348 8 C s
Vector 19 Occ=2.000000D+00 E=-6.059913D-01
MO Center= -1.3D+00, 6.3D-01, 2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.222422 1 N px 35 0.208730 2 C s
190 -0.164867 8 C s 3 0.153414 1 N px
Vector 20 Occ=2.000000D+00 E=-5.889860D-01
MO Center= 6.1D-01, -1.5D+00, -4.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.284593 10 O pz 247 0.194272 10 O pz
255 0.190367 10 O pz 190 0.170362 8 C s
Vector 21 Occ=2.000000D+00 E=-5.629399D-01
MO Center= -2.1D+00, 1.1D+00, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237307 1 N pz 312 0.179651 13 H s
302 -0.178252 12 H s 5 0.168454 1 N pz
Vector 22 Occ=2.000000D+00 E=-5.353579D-01
MO Center= 1.2D+00, 4.7D-02, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209666 11 N px 152 0.169509 6 C px
Vector 23 Occ=2.000000D+00 E=-5.170194D-01
MO Center= -3.1D-01, 6.2D-01, 7.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.153739 4 C s
Vector 24 Occ=2.000000D+00 E=-4.977891D-01
MO Center= -7.1D-03, 1.2D-01, 9.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.269762 4 C s 190 -0.152250 8 C s
Vector 25 Occ=2.000000D+00 E=-4.884340D-01
MO Center= 2.8D-01, 3.3D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.146166 11 N pz 154 0.143843 6 C pz
Vector 26 Occ=2.000000D+00 E=-4.696138D-01
MO Center= 2.0D-01, 9.2D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.123820 4 C s 382 0.122812 20 H s
38 0.119953 2 C pz 278 -0.117373 11 N px
65 0.111848 3 O px
Vector 27 Occ=2.000000D+00 E=-4.470292D-01
MO Center= 1.2D-01, -7.1D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.164172 4 C s
Vector 28 Occ=2.000000D+00 E=-4.375566D-01
MO Center= -3.4D-02, 8.0D-01, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.202297 3 O s 67 -0.181301 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.325860D-01
MO Center= 3.8D-01, -9.0D-01, 3.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.196548 9 O pz 223 0.196540 9 O s
Vector 30 Occ=2.000000D+00 E=-4.167930D-01
MO Center= 1.5D-01, -2.3D-01, 3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.150982 4 C px
Vector 31 Occ=2.000000D+00 E=-3.918791D-01
MO Center= 2.4D-02, -1.1D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.173650 4 C s 250 0.161023 10 O py
Vector 32 Occ=2.000000D+00 E=-3.833449D-01
MO Center= -7.8D-02, 5.4D-01, 6.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.168047 16 H s 125 0.153256 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.640569D-01
MO Center= 8.1D-01, -1.3D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.204517 6 C px 176 0.187688 7 H s
94 0.172021 4 C px 123 -0.167039 5 C px
Vector 34 Occ=2.000000D+00 E=-3.597202D-01
MO Center= 4.9D-01, -4.3D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.187209 10 O py 124 0.174256 5 C py
254 -0.150156 10 O py
Vector 35 Occ=2.000000D+00 E=-3.145910D-01
MO Center= 8.3D-01, -2.0D+00, 2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.294087 10 O px 220 -0.285313 9 O px
101 0.277668 4 C s 253 0.271257 10 O px
224 -0.247221 9 O px 159 -0.205205 6 C s
245 0.201210 10 O px 216 -0.194909 9 O px
Vector 36 Occ=2.000000D+00 E=-3.031611D-01
MO Center= 8.0D-01, -3.2D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188185 11 N pz 283 0.184879 11 N py
279 0.180734 11 N py 284 0.179085 11 N pz
221 0.160009 9 O py
Vector 37 Occ=2.000000D+00 E=-3.012810D-01
MO Center= -2.0D+00, 1.5D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.288851 1 N py 12 0.268696 1 N py
66 -0.232157 3 O py 70 -0.211104 3 O py
4 0.193360 1 N py 13 0.163741 1 N pz
9 0.162794 1 N pz 62 -0.158974 3 O py
Vector 38 Occ=2.000000D+00 E=-2.836654D-01
MO Center= -5.8D-01, 9.0D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.280109 3 O px 69 0.269483 3 O px
61 0.194853 3 O px 67 0.166985 3 O pz
71 0.157929 3 O pz
Vector 39 Occ=2.000000D+00 E=-2.561211D-01
MO Center= 1.0D+00, -1.0D+00, 6.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.254263 9 O py 225 0.238838 9 O py
279 -0.207859 11 N py 283 -0.201272 11 N py
101 -0.190406 4 C s 217 0.176662 9 O py
Vector 40 Occ=0.000000D+00 E=-2.607587D-02
MO Center= -2.3D+00, 1.1D+00, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.070419 5 C s 159 1.924533 6 C s
334 -1.233401 15 H s 102 -0.974976 4 C px
314 -0.904287 13 H s 43 0.754121 2 C s
304 -0.676955 12 H s 285 -0.626557 11 N s
104 0.559871 4 C pz 44 -0.471789 2 C px
Vector 41 Occ=0.000000D+00 E=-1.740694D-02
MO Center= 7.3D-01, 5.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.717869 4 C s 159 -2.298568 6 C s
130 -1.452483 5 C s 178 1.366011 7 H s
43 -1.222466 2 C s 44 -0.900503 2 C px
354 0.693810 17 H s 374 0.676666 19 H s
314 -0.671147 13 H s 104 -0.651525 4 C pz
Vector 42 Occ=0.000000D+00 E=-1.165320D-02
MO Center= -1.4D+00, 1.2D+00, -5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.750857 15 H s 324 -1.360665 14 H s
104 -1.060444 4 C pz 103 -0.944326 4 C py
43 -0.720196 2 C s 159 0.660242 6 C s
178 -0.642487 7 H s 160 0.527307 6 C px
130 0.510961 5 C s 131 -0.442587 5 C px
Vector 43 Occ=0.000000D+00 E= 6.354973D-03
MO Center= -6.0D-01, 1.2D+00, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.851215 2 C s 334 -1.621223 15 H s
344 -1.512124 16 H s 304 1.374154 12 H s
101 -1.224513 4 C s 104 1.133983 4 C pz
374 0.971887 19 H s 198 0.899803 8 C s
133 0.851386 5 C pz 44 0.754979 2 C px
Vector 44 Occ=0.000000D+00 E= 9.146885D-03
MO Center= 2.9D-01, -7.2D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.561722 8 C s 133 1.318768 5 C pz
161 1.324469 6 C py 344 -1.134526 16 H s
324 -1.092186 14 H s 304 1.023658 12 H s
374 -0.923412 19 H s 44 0.785099 2 C px
130 -0.682815 5 C s 200 0.672203 8 C py
Vector 45 Occ=0.000000D+00 E= 1.774257D-02
MO Center= -2.6D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.255365 4 C s 159 -3.189923 6 C s
130 -3.145942 5 C s 354 3.129173 17 H s
43 -2.947572 2 C s 198 2.050394 8 C s
104 -1.630057 4 C pz 178 -1.554777 7 H s
285 1.525077 11 N s 160 1.496256 6 C px
Vector 46 Occ=0.000000D+00 E= 2.326551D-02
MO Center= 1.2D+00, -7.3D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.974802 7 H s 101 -2.796172 4 C s
160 -2.687636 6 C px 43 2.459168 2 C s
104 2.060088 4 C pz 162 -1.880559 6 C pz
334 -1.815578 15 H s 44 1.719541 2 C px
130 -1.362377 5 C s 384 -1.152828 20 H s
Vector 47 Occ=0.000000D+00 E= 2.662199D-02
MO Center= -4.7D-01, 3.0D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.404688 4 C s 198 3.850306 8 C s
159 -3.006527 6 C s 130 -2.825744 5 C s
43 -2.361179 2 C s 344 -2.025587 16 H s
354 2.027492 17 H s 314 2.011674 13 H s
133 1.440208 5 C pz 304 -1.444415 12 H s
Vector 48 Occ=0.000000D+00 E= 4.134531D-02
MO Center= -4.6D-01, 7.3D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.986421 17 H s 101 4.695868 4 C s
324 -4.027251 14 H s 334 3.969582 15 H s
132 3.133634 5 C py 344 2.922854 16 H s
103 -2.872153 4 C py 133 -2.239473 5 C pz
102 1.909039 4 C px 178 -1.850017 7 H s
Vector 49 Occ=0.000000D+00 E= 4.699514D-02
MO Center= 2.8D-01, -1.5D-01, 4.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.618353 4 C s 344 -3.655504 16 H s
198 -3.146146 8 C s 334 3.125182 15 H s
324 -2.799429 14 H s 285 2.623774 11 N s
104 -2.483755 4 C pz 364 2.181061 18 H s
159 -2.005069 6 C s 354 1.939613 17 H s
Vector 50 Occ=0.000000D+00 E= 5.136145D-02
MO Center= -3.0D-01, 4.5D-01, 4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.517371 4 C s 159 -9.474946 6 C s
130 -7.918207 5 C s 344 3.654780 16 H s
285 3.503350 11 N s 102 3.378686 4 C px
160 3.363637 6 C px 178 -3.191621 7 H s
131 3.049857 5 C px 314 2.394604 13 H s
Vector 51 Occ=0.000000D+00 E= 6.366131D-02
MO Center= -1.2D-01, 7.2D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.583488 4 C s 43 -8.557584 2 C s
159 -4.496439 6 C s 384 4.328211 20 H s
44 -3.832708 2 C px 178 3.340958 7 H s
198 2.895160 8 C s 46 -2.792914 2 C pz
324 -2.740891 14 H s 45 2.723397 2 C py
Vector 52 Occ=0.000000D+00 E= 6.871961D-02
MO Center= -3.7D-03, -6.6D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.486458 2 C s 198 6.372219 8 C s
130 -4.967488 5 C s 200 2.922212 8 C py
101 -2.766562 4 C s 104 2.304408 4 C pz
14 -2.257315 1 N s 161 1.964345 6 C py
45 -1.843864 2 C py 132 1.544645 5 C py
Vector 53 Occ=0.000000D+00 E= 7.928753D-02
MO Center= -4.8D-01, 8.9D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.516361 2 C s 101 -8.305645 4 C s
46 3.712959 2 C pz 14 -3.061801 1 N s
102 2.868518 4 C px 354 -2.879575 17 H s
132 2.828436 5 C py 344 2.372988 16 H s
159 2.032550 6 C s 103 -1.967133 4 C py
Vector 54 Occ=0.000000D+00 E= 8.446240D-02
MO Center= -8.9D-01, 6.6D-01, 2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.629802 5 C s 102 -5.865550 4 C px
198 -4.986734 8 C s 43 -4.466202 2 C s
159 3.821922 6 C s 334 -3.805224 15 H s
101 3.402048 4 C s 344 3.124681 16 H s
384 -2.931577 20 H s 44 -2.887824 2 C px
Vector 55 Occ=0.000000D+00 E= 8.997816D-02
MO Center= 1.2D+00, 4.9D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.583754 6 C s 101 -11.510562 4 C s
43 10.692444 2 C s 198 8.537389 8 C s
285 -6.683508 11 N s 130 4.931200 5 C s
102 -4.190493 4 C px 178 -4.197663 7 H s
161 3.794464 6 C py 334 -3.669645 15 H s
Vector 56 Occ=0.000000D+00 E= 9.723764D-02
MO Center= 5.5D-02, 1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.458955 4 C s 14 -4.567212 1 N s
44 -4.110216 2 C px 324 -4.124152 14 H s
285 3.544093 11 N s 43 3.287123 2 C s
130 -3.227724 5 C s 162 3.136007 6 C pz
160 3.042208 6 C px 178 -2.767964 7 H s
Vector 57 Occ=0.000000D+00 E= 9.799731D-02
MO Center= -5.3D-01, -2.4D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.976886 1 N s 200 2.669854 8 C py
44 2.445485 2 C px 45 2.245304 2 C py
101 -2.176212 4 C s 324 2.109099 14 H s
103 -2.034881 4 C py 43 -1.750571 2 C s
104 -1.682782 4 C pz 161 1.689557 6 C py
Vector 58 Occ=0.000000D+00 E= 1.040065D-01
MO Center= 4.2D-01, -3.7D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.387765 4 C s 43 26.211259 2 C s
104 9.793609 4 C pz 159 8.195654 6 C s
160 -7.333193 6 C px 178 6.238531 7 H s
46 6.191244 2 C pz 45 -4.417008 2 C py
285 -4.335420 11 N s 132 3.182694 5 C py
Vector 59 Occ=0.000000D+00 E= 1.100003D-01
MO Center= -9.6D-01, 7.6D-01, 9.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -6.411381 16 H s 198 6.314325 8 C s
133 6.241132 5 C pz 101 -5.071842 4 C s
102 -4.912471 4 C px 44 4.660795 2 C px
160 -3.252596 6 C px 46 3.087609 2 C pz
159 2.954148 6 C s 304 2.755524 12 H s
Vector 60 Occ=0.000000D+00 E= 1.171292D-01
MO Center= 8.2D-02, 9.0D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 4.146032 20 H s 374 -3.721703 19 H s
46 3.212131 2 C pz 101 -3.198033 4 C s
104 -3.112941 4 C pz 44 -2.974411 2 C px
162 -2.925634 6 C pz 334 2.615022 15 H s
285 -2.508651 11 N s 72 2.326541 3 O s
Vector 61 Occ=0.000000D+00 E= 1.204855D-01
MO Center= 1.1D+00, -5.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.335133 4 C s 130 13.008468 5 C s
43 -12.667087 2 C s 198 -12.172292 8 C s
162 -6.713167 6 C pz 161 -6.062401 6 C py
201 5.660600 8 C pz 131 5.514329 5 C px
160 4.847033 6 C px 104 -4.713589 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.217651D-01
MO Center= 1.2D+00, 1.2D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.669536 5 C s 101 12.874896 4 C s
159 -11.598489 6 C s 198 10.311328 8 C s
178 -7.648400 7 H s 43 -6.916389 2 C s
160 6.045056 6 C px 162 5.672480 6 C pz
285 4.298328 11 N s 354 4.261227 17 H s
Vector 63 Occ=0.000000D+00 E= 1.314125D-01
MO Center= 3.6D-01, -3.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.880697 4 C s 159 -17.629199 6 C s
198 16.421970 8 C s 43 -14.576143 2 C s
130 -11.395385 5 C s 162 -7.391265 6 C pz
131 6.988268 5 C px 200 4.899074 8 C py
46 -4.520183 2 C pz 161 4.152579 6 C py
Vector 64 Occ=0.000000D+00 E= 1.326800D-01
MO Center= -3.4D-01, 4.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.122813 4 C s 159 -14.455590 6 C s
130 -9.348316 5 C s 198 8.685441 8 C s
102 6.613079 4 C px 131 4.655970 5 C px
285 4.511221 11 N s 354 -4.368677 17 H s
160 4.001588 6 C px 43 -3.945207 2 C s
Vector 65 Occ=0.000000D+00 E= 1.366211D-01
MO Center= -4.8D-02, 9.6D-02, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.981922 4 C s 43 -12.305424 2 C s
159 -10.368272 6 C s 160 8.142409 6 C px
324 -5.880818 14 H s 46 -5.176294 2 C pz
285 5.115042 11 N s 130 -3.978201 5 C s
354 3.902643 17 H s 178 -3.752538 7 H s
Vector 66 Occ=0.000000D+00 E= 1.386070D-01
MO Center= 5.7D-01, 5.8D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.616735 4 C s 133 -8.298204 5 C pz
344 7.813174 16 H s 354 -7.736452 17 H s
161 -6.883622 6 C py 131 6.104180 5 C px
159 -5.594441 6 C s 132 5.388786 5 C py
43 -4.846028 2 C s 14 2.823635 1 N s
Vector 67 Occ=0.000000D+00 E= 1.410378D-01
MO Center= 5.3D-01, 5.7D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.535533 4 C s 131 13.741753 5 C px
159 -12.657124 6 C s 198 -12.194219 8 C s
161 -10.911998 6 C py 102 8.813851 4 C px
132 -6.372404 5 C py 162 -5.049385 6 C pz
354 4.463043 17 H s 324 4.429671 14 H s
Vector 68 Occ=0.000000D+00 E= 1.500663D-01
MO Center= -1.8D+00, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.607837 2 C s 198 -7.832570 8 C s
101 -6.412737 4 C s 103 -5.752202 4 C py
46 3.658530 2 C pz 160 3.331088 6 C px
314 -3.326323 13 H s 324 -3.117443 14 H s
178 -3.082199 7 H s 102 3.035342 4 C px
Vector 69 Occ=0.000000D+00 E= 1.576637D-01
MO Center= -2.9D-01, 3.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.930130 2 C s 101 -23.691782 4 C s
198 -21.897584 8 C s 159 12.152639 6 C s
161 -9.601588 6 C py 103 -8.815509 4 C py
130 7.998124 5 C s 44 7.596431 2 C px
324 -7.488560 14 H s 200 -6.594550 8 C py
Vector 70 Occ=0.000000D+00 E= 1.622057D-01
MO Center= -1.6D+00, 7.5D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.832798 4 C s 159 -13.022389 6 C s
130 -9.708135 5 C s 160 6.069136 6 C px
334 -5.562625 15 H s 344 5.534291 16 H s
102 4.113401 4 C px 178 -3.665165 7 H s
314 3.628835 13 H s 324 -3.239939 14 H s
Vector 71 Occ=0.000000D+00 E= 1.707961D-01
MO Center= -4.6D-01, 1.7D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.289483 4 C s 43 -26.062906 2 C s
159 -22.267880 6 C s 104 -8.206206 4 C pz
131 8.084625 5 C px 160 6.420934 6 C px
46 -5.687233 2 C pz 130 -5.354025 5 C s
14 5.163559 1 N s 285 5.087153 11 N s
Vector 72 Occ=0.000000D+00 E= 1.750016D-01
MO Center= -4.7D-01, -2.7D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.980636 4 C s 159 -14.403215 6 C s
43 -13.467402 2 C s 130 -8.848434 5 C s
324 6.698318 14 H s 44 6.439313 2 C px
131 6.200838 5 C px 14 5.943545 1 N s
103 5.958538 4 C py 104 -4.098764 4 C pz
Vector 73 Occ=0.000000D+00 E= 1.791764D-01
MO Center= -1.1D-01, 6.3D-01, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.142150 2 C s 101 -6.125776 4 C s
46 4.289413 2 C pz 44 3.955373 2 C px
344 3.762714 16 H s 285 -3.549298 11 N s
159 2.819723 6 C s 178 -2.740421 7 H s
287 -2.735432 11 N py 17 -2.399122 1 N pz
Vector 74 Occ=0.000000D+00 E= 1.822961D-01
MO Center= 8.1D-01, 5.6D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.001790 4 C s 133 -7.079965 5 C pz
159 -6.899316 6 C s 161 -4.846795 6 C py
104 4.610876 4 C pz 344 4.385038 16 H s
334 -4.307611 15 H s 131 4.274183 5 C px
103 3.411335 4 C py 46 -3.303979 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.877787D-01
MO Center= 5.0D-01, -2.2D-01, -5.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.889299 2 C s 101 -11.006651 4 C s
132 9.411858 5 C py 130 -7.792207 5 C s
103 -7.746603 4 C py 198 5.998439 8 C s
324 -5.591871 14 H s 162 5.328177 6 C pz
102 5.138973 4 C px 354 -4.671921 17 H s
Vector 76 Occ=0.000000D+00 E= 2.003855D-01
MO Center= 4.1D-02, 6.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.047453 4 C s 43 6.892387 2 C s
160 -6.642402 6 C px 324 -6.045967 14 H s
132 5.796078 5 C py 198 5.712251 8 C s
103 -5.411978 4 C py 178 5.390131 7 H s
133 4.726598 5 C pz 159 4.156872 6 C s
Vector 77 Occ=0.000000D+00 E= 2.062616D-01
MO Center= 3.9D-01, 3.7D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.434302 8 C s 130 -19.449961 5 C s
43 12.299128 2 C s 159 -8.106723 6 C s
285 7.695503 11 N s 44 7.466596 2 C px
133 6.601524 5 C pz 384 -6.157955 20 H s
161 5.951337 6 C py 200 5.618557 8 C py
Vector 78 Occ=0.000000D+00 E= 2.123888D-01
MO Center= 2.6D-02, 9.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.927701 4 C s 159 -17.288786 6 C s
43 -13.474787 2 C s 130 -8.294030 5 C s
198 7.483980 8 C s 131 7.420456 5 C px
102 6.669428 4 C px 334 4.293216 15 H s
104 -4.229855 4 C pz 46 -4.191823 2 C pz
Vector 79 Occ=0.000000D+00 E= 2.190870D-01
MO Center= -1.4D-02, 4.5D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.487127 2 C s 131 12.204699 5 C px
101 -11.552335 4 C s 104 10.698281 4 C pz
161 -8.527199 6 C py 162 -7.932942 6 C pz
46 7.825878 2 C pz 102 6.580006 4 C px
285 -6.069740 11 N s 198 -5.184110 8 C s
Vector 80 Occ=0.000000D+00 E= 2.212606D-01
MO Center= -3.2D-01, 9.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.587058 4 C s 159 -22.185838 6 C s
130 -17.265760 5 C s 43 -12.053702 2 C s
198 12.103023 8 C s 102 7.825371 4 C px
131 7.154637 5 C px 132 -6.643928 5 C py
104 -6.506975 4 C pz 133 5.835956 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.240570D-01
MO Center= 2.1D-01, -1.2D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.586870 4 C s 159 -26.724928 6 C s
102 17.054067 4 C px 130 -14.535140 5 C s
131 12.703938 5 C px 285 8.462261 11 N s
161 -7.239016 6 C py 133 -6.766065 5 C pz
43 -6.367210 2 C s 44 -5.317758 2 C px
Vector 82 Occ=0.000000D+00 E= 2.308429D-01
MO Center= 1.3D+00, 1.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.869789 5 C s 198 -14.957156 8 C s
159 10.709742 6 C s 162 -10.725852 6 C pz
43 -10.113765 2 C s 161 -8.526737 6 C py
384 -6.616571 20 H s 285 -6.051604 11 N s
132 -5.478551 5 C py 101 5.033564 4 C s
Vector 83 Occ=0.000000D+00 E= 2.372022D-01
MO Center= 5.3D-01, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.524255 8 C s 101 -25.223931 4 C s
43 24.876222 2 C s 130 -15.492957 5 C s
161 12.809942 6 C py 285 -7.287405 11 N s
104 6.861864 4 C pz 200 6.409155 8 C py
44 4.649001 2 C px 155 4.309531 6 C s
Vector 84 Occ=0.000000D+00 E= 2.447714D-01
MO Center= 2.8D-01, -3.7D-01, -6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.302424 5 C s 159 14.299760 6 C s
43 -13.513866 2 C s 285 -11.641535 11 N s
101 -8.339762 4 C s 131 -7.978981 5 C px
14 6.648962 1 N s 102 -5.651563 4 C px
104 -5.222984 4 C pz 194 3.829381 8 C s
Vector 85 Occ=0.000000D+00 E= 2.509956D-01
MO Center= -8.1D-01, 7.4D-01, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.920106 2 C s 101 -8.483237 4 C s
159 6.535885 6 C s 198 6.338170 8 C s
14 -5.829629 1 N s 285 -4.499814 11 N s
104 4.283065 4 C pz 344 4.108169 16 H s
132 3.892652 5 C py 44 -3.740584 2 C px
Vector 86 Occ=0.000000D+00 E= 2.661668D-01
MO Center= -1.7D-01, 4.5D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 55.991943 4 C s 43 -38.116138 2 C s
159 -25.149971 6 C s 198 15.718845 8 C s
131 10.642556 5 C px 160 9.921931 6 C px
130 -7.931369 5 C s 162 -7.803247 6 C pz
104 -7.482941 4 C pz 103 7.352482 4 C py
Vector 87 Occ=0.000000D+00 E= 2.717131D-01
MO Center= -5.6D-01, 5.5D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.830306 1 N s 43 -16.696391 2 C s
44 7.879640 2 C px 198 6.470122 8 C s
39 -5.913330 2 C s 101 -5.643043 4 C s
133 5.664623 5 C pz 161 4.543475 6 C py
344 -3.749714 16 H s 178 3.358988 7 H s
Vector 88 Occ=0.000000D+00 E= 2.803684D-01
MO Center= 5.8D-01, -1.2D+00, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.827577 2 C s 102 13.683694 4 C px
159 -12.990366 6 C s 131 11.512688 5 C px
101 10.653209 4 C s 198 -10.109930 8 C s
130 -9.152491 5 C s 160 6.463621 6 C px
161 -5.520625 6 C py 200 -4.478522 8 C py
Vector 89 Occ=0.000000D+00 E= 2.806728D-01
MO Center= 3.6D-01, -2.1D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.495913 4 C s 159 -13.893249 6 C s
130 -13.611834 5 C s 102 11.489484 4 C px
285 9.816482 11 N s 160 9.091362 6 C px
162 8.434882 6 C pz 14 6.631960 1 N s
178 -6.438205 7 H s 103 -5.102464 4 C py
Vector 90 Occ=0.000000D+00 E= 2.852283D-01
MO Center= 7.8D-01, 6.3D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -7.105518 6 C px 162 -6.632213 6 C pz
131 6.494841 5 C px 104 5.394004 4 C pz
159 -5.267246 6 C s 178 5.177481 7 H s
43 4.364122 2 C s 102 4.071420 4 C px
44 -3.537081 2 C px 324 3.513250 14 H s
Vector 91 Occ=0.000000D+00 E= 2.916265D-01
MO Center= 4.1D-01, -1.8D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.448665 4 C s 159 -24.196695 6 C s
285 14.303215 11 N s 43 -13.228188 2 C s
102 12.434253 4 C px 160 11.928188 6 C px
131 11.366575 5 C px 161 -9.094573 6 C py
198 -7.905292 8 C s 104 -7.702514 4 C pz
Vector 92 Occ=0.000000D+00 E= 3.003412D-01
MO Center= -2.2D-01, 3.0D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.146667 4 C s 159 -19.018457 6 C s
43 -13.519620 2 C s 198 -11.665411 8 C s
131 8.375653 5 C px 132 -7.675611 5 C py
160 6.359054 6 C px 285 6.074690 11 N s
161 -5.672111 6 C py 104 -5.330493 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.055259D-01
MO Center= -7.1D-01, 5.9D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.495469 2 C s 130 -18.074037 5 C s
198 12.641870 8 C s 14 -7.197754 1 N s
46 7.226783 2 C pz 159 -7.085925 6 C s
132 6.357844 5 C py 103 -4.829500 4 C py
285 4.372390 11 N s 324 -4.303604 14 H s
Vector 94 Occ=0.000000D+00 E= 3.123674D-01
MO Center= 4.4D-01, -6.8D-01, -9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -29.067544 4 C s 43 28.596667 2 C s
198 -16.398537 8 C s 159 11.440774 6 C s
14 -8.516064 1 N s 46 6.560346 2 C pz
161 -6.152873 6 C py 103 -5.506562 4 C py
285 -4.857068 11 N s 160 4.736657 6 C px
Vector 95 Occ=0.000000D+00 E= 3.172103D-01
MO Center= -4.3D-01, 6.0D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.476412 4 C s 43 -13.801192 2 C s
44 -8.649306 2 C px 159 -7.813834 6 C s
133 -6.201842 5 C pz 46 -5.249246 2 C pz
160 5.001996 6 C px 198 5.011629 8 C s
17 4.905257 1 N pz 102 4.680676 4 C px
Vector 96 Occ=0.000000D+00 E= 3.242600D-01
MO Center= 3.3D-01, -9.6D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.805264 4 C s 198 -12.386532 8 C s
285 -9.579804 11 N s 162 -9.259380 6 C pz
131 8.159427 5 C px 102 7.645717 4 C px
14 -7.278070 1 N s 130 6.358828 5 C s
161 -5.966154 6 C py 159 -5.932157 6 C s
Vector 97 Occ=0.000000D+00 E= 3.285102D-01
MO Center= 4.6D-01, -1.1D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.694415 5 C s 198 -22.763423 8 C s
43 -15.946703 2 C s 159 13.369519 6 C s
133 -9.769819 5 C pz 101 9.054549 4 C s
285 -8.955440 11 N s 161 -8.791052 6 C py
200 -7.272476 8 C py 199 -4.928344 8 C px
Vector 98 Occ=0.000000D+00 E= 3.329487D-01
MO Center= 2.5D-01, -3.6D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.659530 4 C s 159 -41.355061 6 C s
43 -32.467455 2 C s 130 -19.679421 5 C s
198 11.406095 8 C s 160 10.762697 6 C px
131 9.672520 5 C px 104 -9.406795 4 C pz
46 -8.965721 2 C pz 102 7.448950 4 C px
Vector 99 Occ=0.000000D+00 E= 3.421760D-01
MO Center= 5.4D-01, -5.4D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.931376 5 C s 159 -29.229150 6 C s
101 27.540668 4 C s 285 16.449014 11 N s
198 14.775657 8 C s 131 9.928115 5 C px
102 7.020698 4 C px 97 6.232522 4 C s
133 6.192981 5 C pz 72 3.799170 3 O s
Vector 100 Occ=0.000000D+00 E= 3.467280D-01
MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.601577 4 C s 198 12.122832 8 C s
43 -7.625228 2 C s 324 -6.410050 14 H s
160 6.219899 6 C px 159 -6.016805 6 C s
285 -5.836373 11 N s 161 5.729349 6 C py
132 5.632448 5 C py 155 5.551073 6 C s
Vector 101 Occ=0.000000D+00 E= 3.556812D-01
MO Center= 3.9D-01, -1.6D+00, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.292026 4 C s 159 -18.225819 6 C s
43 -11.566574 2 C s 131 9.406588 5 C px
201 8.792692 8 C pz 162 -8.616647 6 C pz
285 7.865773 11 N s 130 -5.578041 5 C s
104 -5.415188 4 C pz 132 -4.790138 5 C py
Vector 102 Occ=0.000000D+00 E= 3.705420D-01
MO Center= -2.6D-01, 3.4D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.035151 5 C s 101 -17.287344 4 C s
159 15.940785 6 C s 198 -13.263198 8 C s
285 -11.235917 11 N s 39 -5.666171 2 C s
162 -5.458318 6 C pz 132 -5.389274 5 C py
102 -4.946432 4 C px 72 4.432857 3 O s
Vector 103 Occ=0.000000D+00 E= 3.797750D-01
MO Center= -5.6D-01, 1.2D+00, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.042427 4 C s 43 -16.368110 2 C s
285 11.003091 11 N s 14 6.459415 1 N s
198 -5.761160 8 C s 159 -5.618913 6 C s
46 -5.176342 2 C pz 104 -5.174869 4 C pz
72 -5.144132 3 O s 383 -4.904951 20 H s
Vector 104 Occ=0.000000D+00 E= 3.831224D-01
MO Center= -5.6D-02, -7.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.096520 5 C s 159 11.750099 6 C s
256 -9.862559 10 O s 43 8.853379 2 C s
14 -8.023995 1 N s 198 -7.345553 8 C s
101 -5.228010 4 C s 161 -5.192333 6 C py
44 -3.757909 2 C px 324 -3.739941 14 H s
Vector 105 Occ=0.000000D+00 E= 3.948518D-01
MO Center= 8.4D-02, 8.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.098706 4 C s 159 -9.476087 6 C s
72 -8.215648 3 O s 131 7.891589 5 C px
285 -7.909236 11 N s 133 -7.459447 5 C pz
198 -6.824638 8 C s 383 6.393787 20 H s
344 5.929787 16 H s 354 -5.937144 17 H s
Vector 106 Occ=0.000000D+00 E= 4.102395D-01
MO Center= 3.2D-01, -4.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 22.636486 11 N s 43 17.300670 2 C s
198 -12.072627 8 C s 130 -10.897649 5 C s
256 10.352777 10 O s 162 8.008750 6 C pz
160 7.778876 6 C px 97 7.383826 4 C s
159 -7.120857 6 C s 14 -6.678678 1 N s
Vector 107 Occ=0.000000D+00 E= 4.208298D-01
MO Center= 5.4D-01, -6.5D-01, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.472955 4 C s 130 -26.761534 5 C s
159 -24.478718 6 C s 198 17.982238 8 C s
285 17.055059 11 N s 256 -7.431276 10 O s
131 7.149465 5 C px 102 5.802680 4 C px
194 5.473531 8 C s 200 4.984383 8 C py
Vector 108 Occ=0.000000D+00 E= 4.350853D-01
MO Center= 2.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.594051 11 N s 198 -15.342988 8 C s
256 11.522198 10 O s 227 9.070825 9 O s
130 -8.589571 5 C s 159 -8.440760 6 C s
363 -8.396052 18 H s 194 -8.250959 8 C s
162 7.019211 6 C pz 102 5.112134 4 C px
Vector 109 Occ=0.000000D+00 E= 4.521022D-01
MO Center= -5.2D-01, 7.6D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.279514 2 C s 155 7.285073 6 C s
72 -6.971744 3 O s 44 5.350443 2 C px
130 -5.280631 5 C s 101 -4.804351 4 C s
103 4.502411 4 C py 104 3.312532 4 C pz
285 3.039802 11 N s 39 3.010409 2 C s
Vector 110 Occ=0.000000D+00 E= 4.648523D-01
MO Center= -4.7D-01, 7.7D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.900972 5 C s 101 -9.610584 4 C s
198 -9.632997 8 C s 159 8.937030 6 C s
160 -5.421938 6 C px 72 -5.322734 3 O s
17 4.649199 1 N pz 313 -4.665817 13 H s
194 -3.977195 8 C s 303 3.866571 12 H s
Vector 111 Occ=0.000000D+00 E= 4.693536D-01
MO Center= -1.1D-01, 4.7D-01, 4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -31.928403 4 C s 43 29.513313 2 C s
39 9.106526 2 C s 159 8.842549 6 C s
130 -7.720366 5 C s 104 6.083812 4 C pz
133 6.088650 5 C pz 72 -5.749835 3 O s
46 5.360437 2 C pz 160 -5.347821 6 C px
Vector 112 Occ=0.000000D+00 E= 4.929150D-01
MO Center= 5.8D-01, 1.6D-01, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.912128 5 C s 101 -10.934934 4 C s
155 -10.330206 6 C s 159 8.296827 6 C s
97 -7.428640 4 C s 194 6.255136 8 C s
43 6.209066 2 C s 227 -4.766422 9 O s
44 4.705565 2 C px 122 -3.872107 5 C s
Vector 113 Occ=0.000000D+00 E= 5.025211D-01
MO Center= 4.5D-01, -2.4D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.852522 4 C s 43 -20.852167 2 C s
159 -11.157866 6 C s 198 -6.408894 8 C s
104 -6.087946 4 C pz 39 -5.630864 2 C s
132 -4.971782 5 C py 103 4.609584 4 C py
46 -4.483193 2 C pz 126 -3.777620 5 C s
center of mass
--------------
x = 0.01010322 y = -0.06803296 z = -0.02001405
moments of inertia (a.u.)
------------------
1625.267969270333 725.852611481461 -7.178857991614
725.852611481461 1565.707260688264 158.109395173439
-7.178857991614 158.109395173439 2263.430913945015
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.766882 -0.382420 -0.382420 -0.002042
1 0 1 0 1.558260 0.780604 0.780604 -0.002949
1 0 0 1 0.140611 0.067052 0.067052 0.006507
2 2 0 0 -30.833463 -327.983533 -327.983533 625.133603
2 1 1 0 0.573705 189.762303 189.762303 -378.950901
2 1 0 1 -2.616509 1.205941 1.205941 -5.028391
2 0 2 0 -56.049935 -329.899010 -329.899010 603.748086
2 0 1 1 4.520819 39.083155 39.083155 -73.645490
2 0 0 2 -46.762534 -155.303129 -155.303129 263.843724
Line search:
step= 1.00 grad=-1.9D-06 hess= 7.8D-06 energy= -531.963169 mode=bracket
new step= 0.12 predicted energy= -531.963175
--------
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 -2.88632772 1.49397872 -0.14343296
2 C 6.0000 -1.53647499 1.34704617 -0.20835269
3 O 8.0000 -0.89498914 1.80207069 -1.14638837
4 C 6.0000 -0.91515797 0.59805029 0.96120197
5 C 6.0000 0.61084009 0.69680333 1.09359362
6 C 6.0000 1.45994185 -0.20037586 0.17084630
7 H 1.0000 2.47473150 -0.19113801 0.57415321
8 C 6.0000 1.01640390 -1.67571815 0.28371278
9 O 8.0000 0.78532910 -2.21538371 1.33621863
10 O 8.0000 0.92439516 -2.29623978 -0.89422534
11 N 7.0000 1.52437030 0.18677500 -1.24740467
12 H 1.0000 -3.35973573 1.90159803 -0.93159856
13 H 1.0000 -3.43371517 1.05902330 0.57661988
14 H 1.0000 -1.22351622 -0.44875685 0.89714083
15 H 1.0000 -1.37148806 0.97748847 1.87826337
16 H 1.0000 0.85793673 0.41573626 2.11613247
17 H 1.0000 0.92860713 1.73064953 0.95531090
18 H 1.0000 1.15206630 -1.59321429 -1.55294629
19 H 1.0000 2.40380695 0.62982073 -1.47092262
20 H 1.0000 0.77346504 0.83473697 -1.47595776
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.0285964639
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0006524545 -0.0006945887 0.0022362729
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66348E-06
Largest S eigenvalue : 6.66348E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 126.8
Time prior to 1st pass: 126.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249788
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -531.9631704912 -1.09D+03 1.60D-05 3.70D-05 131.7
d= 0,ls=0.0,diis 2 -531.9631739507 -3.46D-06 9.66D-06 9.10D-06 136.5
d= 0,ls=0.0,diis 3 -531.9631715969 2.35D-06 7.83D-06 3.54D-05 141.4
d= 0,ls=0.0,diis 4 -531.9631746174 -3.02D-06 1.19D-06 3.46D-07 146.3
d= 0,ls=0.0,diis 5 -531.9631746475 -3.01D-08 3.22D-07 4.72D-08 151.2
Total DFT energy = -531.963174647484
One electron energy = -1842.044313219442
Coulomb energy = 817.641255176273
Exchange-Corr. energy = -70.588713068216
Nuclear repulsion energy = 563.028596463901
Numeric. integr. density = 78.000037905357
Total iterative time = 24.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.019373D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565200 5 C s 118 0.452858 5 C s
Vector 11 Occ=2.000000D+00 E=-1.097783D+00
MO Center= 9.4D-01, -2.0D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.411383 10 O s 219 0.246921 9 O s
252 0.248099 10 O s 190 0.233365 8 C s
Vector 12 Occ=2.000000D+00 E=-1.065433D+00
MO Center= -1.3D+00, 1.6D+00, -7.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.438389 3 O s 68 0.297983 3 O s
35 0.240014 2 C s 6 0.150169 1 N s
60 -0.150880 3 O s
Vector 13 Occ=2.000000D+00 E=-1.016971D+00
MO Center= 9.0D-01, -2.0D+00, 4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.416379 9 O s 248 -0.307798 10 O s
223 0.295599 9 O s 252 -0.195584 10 O s
Vector 14 Occ=2.000000D+00 E=-9.328574D-01
MO Center= -2.5D+00, 1.5D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456168 1 N s 10 0.242175 1 N s
64 -0.213927 3 O s 2 -0.158868 1 N s
68 -0.157681 3 O s
Vector 15 Occ=2.000000D+00 E=-9.079133D-01
MO Center= 1.4D+00, 1.6D-01, -7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.425053 11 N s 151 0.237239 6 C s
281 0.213534 11 N s
Vector 16 Occ=2.000000D+00 E=-8.054609D-01
MO Center= -1.2D-01, 6.1D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312430 4 C s 122 0.283904 5 C s
277 -0.163874 11 N s
Vector 17 Occ=2.000000D+00 E=-7.278253D-01
MO Center= 3.1D-01, 2.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281520 6 C s 93 -0.235522 4 C s
101 0.179995 4 C s 277 -0.177281 11 N s
Vector 18 Occ=2.000000D+00 E=-6.572750D-01
MO Center= -1.5D-02, 3.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.251828 5 C s 35 -0.195664 2 C s
151 -0.181862 6 C s 190 -0.173566 8 C s
Vector 19 Occ=2.000000D+00 E=-6.060108D-01
MO Center= -1.3D+00, 6.0D-01, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.221530 1 N px 35 0.208312 2 C s
190 -0.166639 8 C s 3 0.152790 1 N px
Vector 20 Occ=2.000000D+00 E=-5.895014D-01
MO Center= 6.0D-01, -1.5D+00, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.283621 10 O pz 247 0.193631 10 O pz
255 0.189510 10 O pz 190 0.167457 8 C s
Vector 21 Occ=2.000000D+00 E=-5.629001D-01
MO Center= -2.1D+00, 1.1D+00, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237360 1 N pz 312 0.179802 13 H s
302 -0.178205 12 H s 5 0.168491 1 N pz
Vector 22 Occ=2.000000D+00 E=-5.354388D-01
MO Center= 1.2D+00, 4.7D-02, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209726 11 N px 152 0.169437 6 C px
Vector 23 Occ=2.000000D+00 E=-5.170022D-01
MO Center= -3.1D-01, 6.2D-01, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.153432 4 C s
Vector 24 Occ=2.000000D+00 E=-4.978865D-01
MO Center= -7.4D-03, 1.2D-01, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.269756 4 C s 190 -0.151478 8 C s
Vector 25 Occ=2.000000D+00 E=-4.884055D-01
MO Center= 2.8D-01, 3.3D-01, -7.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.146493 11 N pz 154 0.143720 6 C pz
Vector 26 Occ=2.000000D+00 E=-4.696163D-01
MO Center= 2.0D-01, 9.2D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.123769 4 C s 382 0.122823 20 H s
38 0.120024 2 C pz 278 -0.117222 11 N px
65 0.111823 3 O px
Vector 27 Occ=2.000000D+00 E=-4.470625D-01
MO Center= 1.1D-01, -7.0D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165500 4 C s
Vector 28 Occ=2.000000D+00 E=-4.375880D-01
MO Center= -3.4D-02, 8.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.203103 3 O s 67 -0.180412 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.324372D-01
MO Center= 4.0D-01, -9.2D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.197989 9 O pz 223 0.198373 9 O s
Vector 30 Occ=2.000000D+00 E=-4.168472D-01
MO Center= 1.5D-01, -2.3D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.150440 4 C px
Vector 31 Occ=2.000000D+00 E=-3.919677D-01
MO Center= 2.6D-02, -1.2D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.173999 4 C s 250 0.160915 10 O py
Vector 32 Occ=2.000000D+00 E=-3.832838D-01
MO Center= -7.6D-02, 5.4D-01, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.168108 16 H s 125 0.153373 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.640679D-01
MO Center= 8.0D-01, -1.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.204943 6 C px 176 0.187497 7 H s
94 0.171800 4 C px 123 -0.166959 5 C px
Vector 34 Occ=2.000000D+00 E=-3.597065D-01
MO Center= 4.9D-01, -4.4D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.187754 10 O py 124 0.174182 5 C py
254 -0.150606 10 O py
Vector 35 Occ=2.000000D+00 E=-3.144184D-01
MO Center= 8.3D-01, -2.0D+00, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.292210 10 O px 220 -0.286293 9 O px
101 0.278373 4 C s 253 0.269531 10 O px
224 -0.248175 9 O px 159 -0.205392 6 C s
245 0.199905 10 O px 216 -0.195596 9 O px
Vector 36 Occ=2.000000D+00 E=-3.031170D-01
MO Center= 8.0D-01, -3.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188402 11 N pz 283 0.185282 11 N py
279 0.181123 11 N py 284 0.179350 11 N pz
221 0.158923 9 O py
Vector 37 Occ=2.000000D+00 E=-3.012739D-01
MO Center= -2.0D+00, 1.6D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289063 1 N py 12 0.268889 1 N py
66 -0.232126 3 O py 70 -0.211086 3 O py
4 0.193504 1 N py 13 0.163847 1 N pz
9 0.162892 1 N pz 62 -0.158951 3 O py
Vector 38 Occ=2.000000D+00 E=-2.836388D-01
MO Center= -5.8D-01, 8.9D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.279868 3 O px 69 0.269237 3 O px
61 0.194681 3 O px 67 0.166831 3 O pz
71 0.157781 3 O pz
Vector 39 Occ=2.000000D+00 E=-2.560538D-01
MO Center= 1.0D+00, -1.0D+00, 7.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.255729 9 O py 225 0.240254 9 O py
279 -0.207024 11 N py 283 -0.200496 11 N py
101 -0.190853 4 C s 217 0.177699 9 O py
Vector 40 Occ=0.000000D+00 E=-2.606723D-02
MO Center= -2.3D+00, 1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.073701 5 C s 159 1.928173 6 C s
334 -1.232563 15 H s 102 -0.975203 4 C px
314 -0.902822 13 H s 43 0.755011 2 C s
304 -0.676349 12 H s 285 -0.626550 11 N s
104 0.560616 4 C pz 44 -0.470096 2 C px
Vector 41 Occ=0.000000D+00 E=-1.742939D-02
MO Center= 7.2D-01, 5.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.717594 4 C s 159 -2.292599 6 C s
130 -1.447591 5 C s 178 1.365410 7 H s
43 -1.219871 2 C s 44 -0.900019 2 C px
354 0.691778 17 H s 374 0.676400 19 H s
314 -0.672320 13 H s 104 -0.648474 4 C pz
Vector 42 Occ=0.000000D+00 E=-1.162165D-02
MO Center= -1.4D+00, 1.2D+00, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.752999 15 H s 324 -1.361359 14 H s
104 -1.062914 4 C pz 103 -0.943983 4 C py
43 -0.725173 2 C s 159 0.652539 6 C s
178 -0.638359 7 H s 160 0.525787 6 C px
130 0.504964 5 C s 131 -0.442178 5 C px
Vector 43 Occ=0.000000D+00 E= 6.360659D-03
MO Center= -5.6D-01, 1.2D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847910 2 C s 334 -1.615059 15 H s
344 -1.496123 16 H s 304 1.361940 12 H s
101 -1.227773 4 C s 104 1.136887 4 C pz
374 0.982838 19 H s 198 0.866484 8 C s
133 0.833722 5 C pz 44 0.743788 2 C px
Vector 44 Occ=0.000000D+00 E= 9.087125D-03
MO Center= 2.5D-01, -7.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.564749 8 C s 133 1.324929 5 C pz
161 1.327613 6 C py 344 -1.151324 16 H s
324 -1.091698 14 H s 304 1.039286 12 H s
374 -0.909427 19 H s 44 0.798730 2 C px
130 -0.673423 5 C s 200 0.673745 8 C py
Vector 45 Occ=0.000000D+00 E= 1.772703D-02
MO Center= -2.6D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.258513 4 C s 159 -3.195224 6 C s
130 -3.161750 5 C s 354 3.133975 17 H s
43 -2.947407 2 C s 198 2.071567 8 C s
104 -1.626614 4 C pz 178 -1.542335 7 H s
285 1.523240 11 N s 160 1.487829 6 C px
Vector 46 Occ=0.000000D+00 E= 2.324604D-02
MO Center= 1.2D+00, -7.7D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.971890 7 H s 101 -2.772980 4 C s
160 -2.686263 6 C px 43 2.448971 2 C s
104 2.059172 4 C pz 162 -1.882052 6 C pz
334 -1.819723 15 H s 44 1.726908 2 C px
130 -1.371564 5 C s 384 -1.160014 20 H s
Vector 47 Occ=0.000000D+00 E= 2.662111D-02
MO Center= -4.6D-01, 3.1D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.413647 4 C s 198 3.844993 8 C s
159 -2.993834 6 C s 130 -2.815231 5 C s
43 -2.373889 2 C s 344 -2.026207 16 H s
354 2.021324 17 H s 314 2.008449 13 H s
304 -1.449677 12 H s 133 1.436736 5 C pz
Vector 48 Occ=0.000000D+00 E= 4.134405D-02
MO Center= -4.6D-01, 7.3D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.985002 17 H s 101 4.695767 4 C s
324 -4.022258 14 H s 334 3.971481 15 H s
132 3.131820 5 C py 344 2.922244 16 H s
103 -2.870664 4 C py 133 -2.240002 5 C pz
102 1.907089 4 C px 178 -1.848029 7 H s
Vector 49 Occ=0.000000D+00 E= 4.698185D-02
MO Center= 2.8D-01, -1.6D-01, 3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.658441 4 C s 344 -3.643900 16 H s
198 -3.145403 8 C s 334 3.116450 15 H s
324 -2.806391 14 H s 285 2.635672 11 N s
104 -2.482303 4 C pz 364 2.189334 18 H s
159 -2.034981 6 C s 354 1.947581 17 H s
Vector 50 Occ=0.000000D+00 E= 5.135648D-02
MO Center= -3.0D-01, 4.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.510073 4 C s 159 -9.469087 6 C s
130 -7.926343 5 C s 344 3.668910 16 H s
285 3.490433 11 N s 102 3.371404 4 C px
160 3.357448 6 C px 178 -3.190549 7 H s
131 3.048725 5 C px 314 2.392480 13 H s
Vector 51 Occ=0.000000D+00 E= 6.366232D-02
MO Center= -1.2D-01, 7.2D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.590740 4 C s 43 -8.563536 2 C s
159 -4.495789 6 C s 384 4.329149 20 H s
44 -3.828615 2 C px 178 3.345069 7 H s
198 2.885466 8 C s 46 -2.792384 2 C pz
324 -2.742117 14 H s 45 2.724404 2 C py
Vector 52 Occ=0.000000D+00 E= 6.872814D-02
MO Center= -5.1D-03, -6.6D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.501737 2 C s 198 6.381530 8 C s
130 -4.974182 5 C s 200 2.923822 8 C py
101 -2.757279 4 C s 104 2.304741 4 C pz
14 -2.261778 1 N s 161 1.964734 6 C py
45 -1.845233 2 C py 132 1.546358 5 C py
Vector 53 Occ=0.000000D+00 E= 7.929630D-02
MO Center= -4.8D-01, 8.9D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.506466 2 C s 101 -8.286105 4 C s
46 3.713599 2 C pz 14 -3.055389 1 N s
102 2.877922 4 C px 354 -2.880431 17 H s
132 2.827949 5 C py 344 2.370464 16 H s
159 2.009534 6 C s 103 -1.970061 4 C py
Vector 54 Occ=0.000000D+00 E= 8.445500D-02
MO Center= -8.9D-01, 6.6D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.614740 5 C s 102 -5.856092 4 C px
198 -4.981994 8 C s 43 -4.462291 2 C s
159 3.804860 6 C s 334 -3.807836 15 H s
101 3.406241 4 C s 344 3.122903 16 H s
384 -2.927737 20 H s 44 -2.892097 2 C px
Vector 55 Occ=0.000000D+00 E= 8.997577D-02
MO Center= 1.2D+00, 4.9D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.583875 6 C s 101 -11.502474 4 C s
43 10.665318 2 C s 198 8.525286 8 C s
285 -6.683058 11 N s 130 4.953402 5 C s
102 -4.197923 4 C px 178 -4.201013 7 H s
161 3.787370 6 C py 334 -3.670110 15 H s
Vector 56 Occ=0.000000D+00 E= 9.722662D-02
MO Center= 5.3D-02, 1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.425970 4 C s 14 -4.565325 1 N s
324 -4.127528 14 H s 44 -4.104040 2 C px
285 3.540914 11 N s 43 3.296064 2 C s
130 -3.212264 5 C s 162 3.139530 6 C pz
160 3.039789 6 C px 178 -2.768812 7 H s
Vector 57 Occ=0.000000D+00 E= 9.801047D-02
MO Center= -5.3D-01, -2.4D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.978262 1 N s 200 2.673514 8 C py
44 2.451527 2 C px 45 2.238655 2 C py
101 -2.229270 4 C s 324 2.114631 14 H s
103 -2.033895 4 C py 43 -1.723551 2 C s
161 1.693061 6 C py 104 -1.670435 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.040022D-01
MO Center= 4.2D-01, -3.3D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.434608 4 C s 43 26.222050 2 C s
104 9.797840 4 C pz 159 8.221251 6 C s
160 -7.338340 6 C px 178 6.237233 7 H s
46 6.196871 2 C pz 45 -4.422432 2 C py
285 -4.345074 11 N s 132 3.180435 5 C py
Vector 59 Occ=0.000000D+00 E= 1.100154D-01
MO Center= -9.6D-01, 7.6D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -6.409350 16 H s 198 6.308249 8 C s
133 6.244793 5 C pz 101 -5.058883 4 C s
102 -4.918627 4 C px 44 4.655584 2 C px
160 -3.244807 6 C px 46 3.085998 2 C pz
159 2.960804 6 C s 304 2.755805 12 H s
Vector 60 Occ=0.000000D+00 E= 1.171353D-01
MO Center= 8.2D-02, 9.0D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 4.142670 20 H s 374 -3.721826 19 H s
46 3.199626 2 C pz 101 -3.141651 4 C s
104 -3.132624 4 C pz 44 -2.993287 2 C px
162 -2.936510 6 C pz 334 2.629382 15 H s
285 -2.512490 11 N s 72 2.328612 3 O s
Vector 61 Occ=0.000000D+00 E= 1.204895D-01
MO Center= 1.1D+00, -5.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.390764 4 C s 130 13.004967 5 C s
43 -12.677822 2 C s 198 -12.186587 8 C s
162 -6.717272 6 C pz 161 -6.068484 6 C py
201 5.662537 8 C pz 131 5.530010 5 C px
160 4.853107 6 C px 104 -4.712440 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.217911D-01
MO Center= 1.2D+00, 1.2D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.688683 5 C s 101 12.914031 4 C s
159 -11.610851 6 C s 198 10.318454 8 C s
178 -7.653732 7 H s 43 -6.917680 2 C s
160 6.046338 6 C px 162 5.681935 6 C pz
285 4.302624 11 N s 354 4.255659 17 H s
Vector 63 Occ=0.000000D+00 E= 1.314002D-01
MO Center= 3.6D-01, -3.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.814821 4 C s 159 -17.583688 6 C s
198 16.414602 8 C s 43 -14.553769 2 C s
130 -11.394840 5 C s 162 -7.379977 6 C pz
131 6.977479 5 C px 200 4.895984 8 C py
46 -4.514762 2 C pz 161 4.156959 6 C py
Vector 64 Occ=0.000000D+00 E= 1.326971D-01
MO Center= -3.3D-01, 4.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.019456 4 C s 159 -14.412605 6 C s
130 -9.371230 5 C s 198 8.708515 8 C s
102 6.605939 4 C px 131 4.642661 5 C px
285 4.495827 11 N s 354 -4.369647 17 H s
160 3.970452 6 C px 43 -3.888586 2 C s
Vector 65 Occ=0.000000D+00 E= 1.366217D-01
MO Center= -5.6D-02, 1.0D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.998356 4 C s 43 -12.317830 2 C s
159 -10.363909 6 C s 160 8.144452 6 C px
324 -5.899010 14 H s 46 -5.179582 2 C pz
285 5.112539 11 N s 130 -4.009154 5 C s
354 3.879762 17 H s 178 -3.759048 7 H s
Vector 66 Occ=0.000000D+00 E= 1.386106D-01
MO Center= 5.8D-01, 5.7D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.650520 4 C s 133 -8.299267 5 C pz
344 7.801108 16 H s 354 -7.738663 17 H s
161 -6.899547 6 C py 131 6.115423 5 C px
159 -5.600037 6 C s 132 5.387175 5 C py
43 -4.856027 2 C s 14 2.819629 1 N s
Vector 67 Occ=0.000000D+00 E= 1.410266D-01
MO Center= 5.3D-01, 5.8D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.592481 4 C s 131 13.737618 5 C px
159 -12.681353 6 C s 198 -12.170586 8 C s
161 -10.905625 6 C py 102 8.814776 4 C px
132 -6.373807 5 C py 162 -5.044938 6 C pz
354 4.476263 17 H s 324 4.403902 14 H s
Vector 68 Occ=0.000000D+00 E= 1.500777D-01
MO Center= -1.8D+00, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.571526 2 C s 198 -7.805806 8 C s
101 -6.402219 4 C s 103 -5.743464 4 C py
46 3.653183 2 C pz 160 3.330228 6 C px
314 -3.322232 13 H s 324 -3.118340 14 H s
178 -3.076394 7 H s 102 3.019040 4 C px
Vector 69 Occ=0.000000D+00 E= 1.576596D-01
MO Center= -2.9D-01, 3.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.949019 2 C s 101 -23.738174 4 C s
198 -21.935643 8 C s 159 12.168233 6 C s
161 -9.616747 6 C py 103 -8.819119 4 C py
130 8.043382 5 C s 44 7.594230 2 C px
324 -7.477462 14 H s 200 -6.601039 8 C py
Vector 70 Occ=0.000000D+00 E= 1.622223D-01
MO Center= -1.6D+00, 7.5D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.864497 4 C s 159 -13.026931 6 C s
130 -9.712964 5 C s 160 6.066061 6 C px
334 -5.563863 15 H s 344 5.537607 16 H s
102 4.104287 4 C px 178 -3.660255 7 H s
314 3.633221 13 H s 324 -3.240077 14 H s
Vector 71 Occ=0.000000D+00 E= 1.707711D-01
MO Center= -4.5D-01, 1.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.308206 4 C s 43 -26.079972 2 C s
159 -22.270292 6 C s 104 -8.213969 4 C pz
131 8.089808 5 C px 160 6.411162 6 C px
46 -5.702097 2 C pz 130 -5.395260 5 C s
14 5.182312 1 N s 285 5.099312 11 N s
Vector 72 Occ=0.000000D+00 E= 1.749867D-01
MO Center= -4.7D-01, -2.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.774723 4 C s 159 -14.291344 6 C s
43 -13.406354 2 C s 130 -8.821396 5 C s
324 6.717810 14 H s 44 6.432338 2 C px
131 6.153513 5 C px 14 5.925763 1 N s
103 5.947643 4 C py 104 -4.087394 4 C pz
Vector 73 Occ=0.000000D+00 E= 1.791833D-01
MO Center= -1.2D-01, 6.3D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.013424 2 C s 101 -5.940729 4 C s
46 4.264480 2 C pz 44 3.980299 2 C px
344 3.745674 16 H s 285 -3.541138 11 N s
178 -2.745136 7 H s 287 -2.736762 11 N py
159 2.720346 6 C s 17 -2.404287 1 N pz
Vector 74 Occ=0.000000D+00 E= 1.822884D-01
MO Center= 8.1D-01, 5.6D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.084554 4 C s 133 -7.064652 5 C pz
159 -6.940062 6 C s 161 -4.838310 6 C py
104 4.592665 4 C pz 344 4.375983 16 H s
131 4.300118 5 C px 334 -4.310201 15 H s
103 3.436607 4 C py 46 -3.314621 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.877656D-01
MO Center= 4.9D-01, -2.2D-01, 4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.892389 2 C s 101 -11.090097 4 C s
132 9.403439 5 C py 103 -7.741144 4 C py
130 -7.738854 5 C s 198 6.007243 8 C s
324 -5.584207 14 H s 162 5.320651 6 C pz
102 5.116167 4 C px 354 -4.668672 17 H s
Vector 76 Occ=0.000000D+00 E= 2.003732D-01
MO Center= 4.3D-02, 6.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.052849 4 C s 43 6.902699 2 C s
160 -6.641840 6 C px 324 -6.044770 14 H s
132 5.794449 5 C py 198 5.654305 8 C s
103 -5.417689 4 C py 178 5.391833 7 H s
133 4.714922 5 C pz 159 4.156798 6 C s
Vector 77 Occ=0.000000D+00 E= 2.062678D-01
MO Center= 4.0D-01, 3.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.460398 8 C s 130 -19.485644 5 C s
43 12.379434 2 C s 159 -8.071829 6 C s
285 7.732914 11 N s 44 7.458359 2 C px
133 6.600311 5 C pz 384 -6.170645 20 H s
161 5.951860 6 C py 200 5.629124 8 C py
Vector 78 Occ=0.000000D+00 E= 2.124168D-01
MO Center= 2.4D-02, 9.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.872871 4 C s 159 -17.261451 6 C s
43 -13.421831 2 C s 130 -8.364628 5 C s
198 7.596480 8 C s 131 7.399454 5 C px
102 6.636278 4 C px 334 4.274731 15 H s
46 -4.202447 2 C pz 104 -4.211472 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.190961D-01
MO Center= -1.6D-02, 4.5D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.534008 2 C s 131 12.170364 5 C px
101 -11.689743 4 C s 104 10.710191 4 C pz
161 -8.495048 6 C py 162 -7.937455 6 C pz
46 7.828587 2 C pz 102 6.522502 4 C px
285 -6.105244 11 N s 198 -5.153686 8 C s
Vector 80 Occ=0.000000D+00 E= 2.212793D-01
MO Center= -3.2D-01, 9.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.637840 4 C s 159 -22.196460 6 C s
130 -17.269193 5 C s 43 -12.069016 2 C s
198 12.052320 8 C s 102 7.843429 4 C px
131 7.174148 5 C px 132 -6.645927 5 C py
104 -6.509305 4 C pz 133 5.830612 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.240565D-01
MO Center= 2.1D-01, -1.2D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.659774 4 C s 159 -26.744798 6 C s
102 17.108237 4 C px 130 -14.487350 5 C s
131 12.788237 5 C px 285 8.446083 11 N s
161 -7.344201 6 C py 133 -6.794058 5 C pz
43 -6.327402 2 C s 44 -5.319622 2 C px
Vector 82 Occ=0.000000D+00 E= 2.308115D-01
MO Center= 1.3D+00, 1.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.942560 5 C s 198 -15.032395 8 C s
159 10.721687 6 C s 162 -10.747485 6 C pz
43 -10.181104 2 C s 161 -8.554774 6 C py
384 -6.608201 20 H s 285 -6.058597 11 N s
132 -5.505871 5 C py 101 5.091574 4 C s
Vector 83 Occ=0.000000D+00 E= 2.372529D-01
MO Center= 5.3D-01, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.455166 8 C s 101 -25.173557 4 C s
43 24.801048 2 C s 130 -15.415711 5 C s
161 12.793760 6 C py 285 -7.312954 11 N s
104 6.829207 4 C pz 200 6.384077 8 C py
44 4.634099 2 C px 155 4.317402 6 C s
Vector 84 Occ=0.000000D+00 E= 2.447699D-01
MO Center= 2.8D-01, -3.8D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.301737 5 C s 159 14.279647 6 C s
43 -13.509728 2 C s 285 -11.629973 11 N s
101 -8.329633 4 C s 131 -7.965525 5 C px
14 6.644950 1 N s 102 -5.635754 4 C px
104 -5.219692 4 C pz 194 3.841238 8 C s
Vector 85 Occ=0.000000D+00 E= 2.510002D-01
MO Center= -8.2D-01, 7.4D-01, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.893674 2 C s 101 -8.400854 4 C s
159 6.467820 6 C s 198 6.353930 8 C s
14 -5.829894 1 N s 285 -4.459711 11 N s
104 4.285983 4 C pz 344 4.109093 16 H s
132 3.903220 5 C py 44 -3.751878 2 C px
Vector 86 Occ=0.000000D+00 E= 2.661700D-01
MO Center= -1.7D-01, 4.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.005607 4 C s 43 -38.183589 2 C s
159 -25.162058 6 C s 198 15.731396 8 C s
131 10.665387 5 C px 160 9.907303 6 C px
130 -7.978888 5 C s 162 -7.835526 6 C pz
104 -7.492323 4 C pz 103 7.360983 4 C py
Vector 87 Occ=0.000000D+00 E= 2.717481D-01
MO Center= -5.5D-01, 5.5D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.793928 1 N s 43 -16.516567 2 C s
44 7.896354 2 C px 198 6.444274 8 C s
101 -6.059529 4 C s 39 -5.905299 2 C s
133 5.695284 5 C pz 161 4.578756 6 C py
344 -3.766259 16 H s 178 3.395290 7 H s
Vector 88 Occ=0.000000D+00 E= 2.803855D-01
MO Center= 5.6D-01, -1.2D+00, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.683272 2 C s 102 14.922252 4 C px
159 -14.488537 6 C s 101 12.122770 4 C s
131 11.799811 5 C px 130 -10.745630 5 C s
198 -9.573365 8 C s 160 7.445632 6 C px
161 -5.779741 6 C py 178 -4.618206 7 H s
Vector 89 Occ=0.000000D+00 E= 2.806964D-01
MO Center= 3.8D-01, -2.5D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.170983 4 C s 130 -12.420172 5 C s
159 -12.245373 6 C s 102 9.767206 4 C px
285 9.431196 11 N s 162 8.904215 6 C pz
160 8.293873 6 C px 14 7.106664 1 N s
178 -5.950288 7 H s 103 -4.900078 4 C py
Vector 90 Occ=0.000000D+00 E= 2.852390D-01
MO Center= 7.8D-01, 6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.147199 6 C px 162 6.596792 6 C pz
131 -6.437961 5 C px 104 -5.427260 4 C pz
159 5.188766 6 C s 178 -5.195696 7 H s
43 -4.401483 2 C s 102 -4.057232 4 C px
324 -3.531985 14 H s 44 3.495904 2 C px
Vector 91 Occ=0.000000D+00 E= 2.916521D-01
MO Center= 4.1D-01, -1.8D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.290191 4 C s 159 -24.122284 6 C s
285 14.298710 11 N s 43 -13.159281 2 C s
102 12.450035 4 C px 160 11.879720 6 C px
131 11.354616 5 C px 161 -9.084267 6 C py
198 -7.891373 8 C s 130 -7.719983 5 C s
Vector 92 Occ=0.000000D+00 E= 3.003232D-01
MO Center= -2.3D-01, 3.1D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.344971 4 C s 159 -19.148134 6 C s
43 -13.550996 2 C s 198 -11.574974 8 C s
131 8.421402 5 C px 132 -7.665609 5 C py
160 6.367424 6 C px 285 6.142761 11 N s
161 -5.654345 6 C py 104 -5.344409 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.055216D-01
MO Center= -7.0D-01, 5.8D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.673917 2 C s 130 -17.995597 5 C s
198 12.566230 8 C s 14 -7.249377 1 N s
46 7.266964 2 C pz 159 -6.930576 6 C s
132 6.398422 5 C py 103 -4.882431 4 C py
101 -4.499656 4 C s 285 4.330018 11 N s
Vector 94 Occ=0.000000D+00 E= 3.123842D-01
MO Center= 4.4D-01, -6.7D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.896769 4 C s 43 28.463876 2 C s
198 -16.425312 8 C s 159 11.322502 6 C s
14 -8.486661 1 N s 46 6.507726 2 C pz
161 -6.181139 6 C py 103 -5.448438 4 C py
285 -4.808882 11 N s 160 4.757785 6 C px
Vector 95 Occ=0.000000D+00 E= 3.172194D-01
MO Center= -4.3D-01, 6.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.639049 4 C s 43 -13.940793 2 C s
44 -8.657579 2 C px 159 -7.826298 6 C s
133 -6.211017 5 C pz 46 -5.274742 2 C pz
198 5.091701 8 C s 160 4.981090 6 C px
17 4.912875 1 N pz 102 4.656838 4 C px
Vector 96 Occ=0.000000D+00 E= 3.242331D-01
MO Center= 3.2D-01, -9.8D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.552616 4 C s 198 -12.208821 8 C s
285 -9.510371 11 N s 162 -9.247218 6 C pz
131 8.175987 5 C px 102 7.648423 4 C px
14 -7.335432 1 N s 130 6.067326 5 C s
159 -5.993456 6 C s 161 -5.887589 6 C py
Vector 97 Occ=0.000000D+00 E= 3.286037D-01
MO Center= 4.8D-01, -1.1D+00, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.908634 5 C s 198 -23.159819 8 C s
43 -15.838295 2 C s 159 13.375313 6 C s
133 -9.861348 5 C pz 101 9.136416 4 C s
285 -9.119984 11 N s 161 -8.943831 6 C py
200 -7.322447 8 C py 199 -4.933389 8 C px
Vector 98 Occ=0.000000D+00 E= 3.329771D-01
MO Center= 2.5D-01, -3.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.786392 4 C s 159 -41.456772 6 C s
43 -32.434045 2 C s 130 -19.852073 5 C s
198 11.486161 8 C s 160 10.786583 6 C px
131 9.707053 5 C px 104 -9.425204 4 C pz
46 -8.964351 2 C pz 102 7.483894 4 C px
Vector 99 Occ=0.000000D+00 E= 3.422164D-01
MO Center= 5.5D-01, -5.5D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.735128 5 C s 159 -29.026516 6 C s
101 27.297651 4 C s 285 16.413607 11 N s
198 14.516069 8 C s 131 9.944173 5 C px
102 7.031732 4 C px 97 6.189490 4 C s
133 6.164448 5 C pz 72 3.806210 3 O s
Vector 100 Occ=0.000000D+00 E= 3.468410D-01
MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.378552 4 C s 198 12.059465 8 C s
43 -7.438437 2 C s 324 -6.419050 14 H s
160 6.209066 6 C px 159 -5.980929 6 C s
285 -5.787646 11 N s 132 5.732556 5 C py
161 5.696620 6 C py 155 5.551645 6 C s
Vector 101 Occ=0.000000D+00 E= 3.556524D-01
MO Center= 3.9D-01, -1.6D+00, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.395171 4 C s 159 -18.241363 6 C s
43 -11.606227 2 C s 131 9.378151 5 C px
201 8.791684 8 C pz 162 -8.580134 6 C pz
285 7.865055 11 N s 130 -5.614362 5 C s
104 -5.442937 4 C pz 132 -4.737773 5 C py
Vector 102 Occ=0.000000D+00 E= 3.706239D-01
MO Center= -2.5D-01, 3.4D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.208238 5 C s 101 -17.130767 4 C s
159 15.961526 6 C s 198 -13.417580 8 C s
285 -11.278065 11 N s 39 -5.663458 2 C s
162 -5.486430 6 C pz 132 -5.361946 5 C py
102 -4.950727 4 C px 72 4.393782 3 O s
Vector 103 Occ=0.000000D+00 E= 3.797798D-01
MO Center= -5.8D-01, 1.2D+00, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.076844 4 C s 43 -16.427989 2 C s
285 11.071399 11 N s 14 6.546176 1 N s
159 -5.762037 6 C s 198 -5.566359 8 C s
46 -5.206089 2 C pz 72 -5.172534 3 O s
104 -5.165252 4 C pz 383 -4.926292 20 H s
Vector 104 Occ=0.000000D+00 E= 3.831147D-01
MO Center= -3.8D-02, -7.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.095092 5 C s 159 11.665181 6 C s
256 -9.879465 10 O s 43 8.660934 2 C s
14 -7.942648 1 N s 198 -7.314084 8 C s
161 -5.195647 6 C py 101 -4.968085 4 C s
44 -3.749602 2 C px 324 -3.722797 14 H s
Vector 105 Occ=0.000000D+00 E= 3.949508D-01
MO Center= 8.0D-02, 8.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.286408 4 C s 159 -9.623344 6 C s
72 -8.261100 3 O s 131 7.934691 5 C px
285 -7.825854 11 N s 133 -7.461517 5 C pz
198 -6.636524 8 C s 383 6.371553 20 H s
344 5.940111 16 H s 354 -5.940779 17 H s
Vector 106 Occ=0.000000D+00 E= 4.101562D-01
MO Center= 3.3D-01, -4.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 22.834412 11 N s 43 17.269662 2 C s
198 -11.924463 8 C s 130 -11.188410 5 C s
256 10.293493 10 O s 162 8.032877 6 C pz
160 7.804802 6 C px 159 -7.433421 6 C s
97 7.351921 4 C s 14 -6.640015 1 N s
Vector 107 Occ=0.000000D+00 E= 4.210736D-01
MO Center= 5.3D-01, -6.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.411325 4 C s 130 -26.510393 5 C s
159 -24.277538 6 C s 198 18.180264 8 C s
285 16.638444 11 N s 256 -7.606623 10 O s
131 7.093262 5 C px 102 5.693220 4 C px
194 5.516994 8 C s 200 5.043555 8 C py
Vector 108 Occ=0.000000D+00 E= 4.351311D-01
MO Center= 2.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.687161 11 N s 198 -15.217131 8 C s
256 11.463908 10 O s 227 9.061250 9 O s
130 -8.753220 5 C s 159 -8.593414 6 C s
363 -8.388713 18 H s 194 -8.201784 8 C s
162 7.041781 6 C pz 102 5.144171 4 C px
Vector 109 Occ=0.000000D+00 E= 4.521068D-01
MO Center= -5.2D-01, 7.6D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244124 2 C s 155 7.275733 6 C s
72 -6.977671 3 O s 44 5.352258 2 C px
130 -5.190889 5 C s 101 -4.848354 4 C s
103 4.506744 4 C py 104 3.305132 4 C pz
39 3.013638 2 C s 198 3.018928 8 C s
Vector 110 Occ=0.000000D+00 E= 4.648847D-01
MO Center= -4.7D-01, 7.6D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.057199 5 C s 198 -9.714435 8 C s
101 -8.961418 4 C s 159 8.744333 6 C s
160 -5.323689 6 C px 72 -5.208430 3 O s
313 -4.679655 13 H s 17 4.647807 1 N pz
194 -3.925181 8 C s 303 3.851139 12 H s
Vector 111 Occ=0.000000D+00 E= 4.693434D-01
MO Center= -1.0D-01, 4.7D-01, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -32.050661 4 C s 43 29.534908 2 C s
39 9.112130 2 C s 159 8.927502 6 C s
130 -7.583097 5 C s 104 6.075187 4 C pz
133 6.055256 5 C pz 72 -5.847023 3 O s
160 -5.416570 6 C px 46 5.322035 2 C pz
Vector 112 Occ=0.000000D+00 E= 4.928189D-01
MO Center= 5.8D-01, 1.6D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.892749 5 C s 101 -10.923325 4 C s
155 -10.335292 6 C s 159 8.285907 6 C s
97 -7.405256 4 C s 43 6.213561 2 C s
194 6.187503 8 C s 227 -4.754211 9 O s
44 4.666069 2 C px 122 -3.865017 5 C s
Vector 113 Occ=0.000000D+00 E= 5.025649D-01
MO Center= 4.5D-01, -2.4D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.766224 4 C s 43 -20.815114 2 C s
159 -11.086898 6 C s 198 -6.325277 8 C s
104 -6.082389 4 C pz 39 -5.649742 2 C s
132 -4.942699 5 C py 103 4.592074 4 C py
46 -4.474008 2 C pz 126 -3.734497 5 C s
center of mass
--------------
x = 0.01012439 y = -0.06799963 z = -0.02008187
moments of inertia (a.u.)
------------------
1625.155045748297 725.861976791352 -7.152561930067
725.861976791352 1565.668450403475 158.106099977733
-7.152561930067 158.106099977733 2263.394044530565
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.765520 -0.382434 -0.382434 -0.000652
1 0 1 0 1.558025 0.779360 0.779360 -0.000695
1 0 0 1 0.134316 0.066040 0.066040 0.002236
2 2 0 0 -30.838121 -327.991180 -327.991180 625.144240
2 1 1 0 0.574720 189.765570 189.765570 -378.956419
2 1 0 1 -2.626128 1.207319 1.207319 -5.040766
2 0 2 0 -56.047527 -329.884178 -329.884178 603.720830
2 0 1 1 4.549413 39.096075 39.096075 -73.642737
2 0 0 2 -46.766460 -155.290365 -155.290365 263.814270
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000012 0.000011 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000019 -0.000044 0.000043
3 O -1.691284 3.405420 -2.166360 0.000033 0.000027 -0.000044
4 C -1.729398 1.130151 1.816408 0.000008 0.000008 0.000013
5 C 1.154320 1.316767 2.066592 -0.000009 -0.000014 0.000003
6 C 2.758890 -0.378655 0.322853 -0.000004 -0.000025 -0.000028
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000050 -0.000098 0.000398
9 O 1.484057 -4.186468 2.525087 0.000055 0.000140 -0.000271
10 O 1.746854 -4.339264 -1.689841 -0.000004 -0.000024 -0.000065
11 N 2.880642 0.352954 -2.357253 0.000015 0.000002 0.000003
12 H -6.348980 3.593499 -1.760466 -0.000008 0.000004 0.000006
13 H -6.488781 2.001264 1.089654 0.000003 0.000002 -0.000002
14 H -2.312110 -0.848027 1.695350 -0.000003 0.000003 0.000000
15 H -2.591737 1.847185 3.549403 0.000002 -0.000002 -0.000009
16 H 1.621265 0.785628 3.998911 0.000000 -0.000004 -0.000001
17 H 1.754813 3.270453 1.805276 0.000002 -0.000003 -0.000004
18 H 2.177090 -3.010738 -2.934643 0.000004 0.000009 -0.000033
19 H 4.542536 1.190189 -2.779641 0.000003 0.000004 -0.000001
20 H 1.461637 1.577424 -2.789156 -0.000010 0.000011 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.94 |
----------------------------------------
| WALL | 0.01 | 8.79 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -531.96317465 -1.5D-07 0.00040 0.00007 0.00005 0.00036 190.8
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -531.96317465 -1.5D-07 0.00040 0.00007 0.00005 0.00036 190.8
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 -2.88632772 1.49397872 -0.14343296
2 C 6.0000 -1.53647499 1.34704617 -0.20835269
3 O 8.0000 -0.89498914 1.80207069 -1.14638837
4 C 6.0000 -0.91515797 0.59805029 0.96120197
5 C 6.0000 0.61084009 0.69680333 1.09359362
6 C 6.0000 1.45994185 -0.20037586 0.17084630
7 H 1.0000 2.47473150 -0.19113801 0.57415321
8 C 6.0000 1.01640390 -1.67571815 0.28371278
9 O 8.0000 0.78532910 -2.21538371 1.33621863
10 O 8.0000 0.92439516 -2.29623978 -0.89422534
11 N 7.0000 1.52437030 0.18677500 -1.24740467
12 H 1.0000 -3.35973573 1.90159803 -0.93159856
13 H 1.0000 -3.43371517 1.05902330 0.57661988
14 H 1.0000 -1.22351622 -0.44875685 0.89714083
15 H 1.0000 -1.37148806 0.97748847 1.87826337
16 H 1.0000 0.85793673 0.41573626 2.11613247
17 H 1.0000 0.92860713 1.73064953 0.95531090
18 H 1.0000 1.15206630 -1.59321429 -1.55294629
19 H 1.0000 2.40380695 0.62982073 -1.47092262
20 H 1.0000 0.77346504 0.83473697 -1.47595776
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.0285964639
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0006524545 -0.0006945887 0.0022362729
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 N | 2.56885 | 1.35938
3 O | 2 C | 2.31325 | 1.22412
4 C | 2 C | 2.87517 | 1.52148
5 C | 4 C | 2.90056 | 1.53491
6 C | 5 C | 2.91371 | 1.54187
7 H | 6 C | 2.06365 | 1.09203
8 C | 6 C | 2.91906 | 1.54470
9 O | 8 C | 2.27742 | 1.20516
10 O | 8 C | 2.52195 | 1.33456
11 N | 6 C | 2.78083 | 1.47155
12 H | 1 N | 1.90054 | 1.00572
13 H | 1 N | 1.89661 | 1.00364
14 H | 4 C | 2.06577 | 1.09316
15 H | 4 C | 2.06423 | 1.09234
16 H | 5 C | 2.05767 | 1.08887
17 H | 5 C | 2.06053 | 1.09038
18 H | 10 O | 1.87073 | 0.98995
19 H | 11 N | 1.90821 | 1.00978
20 H | 11 N | 1.92339 | 1.01782
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 N | 12 H | 118.28
2 C | 1 N | 13 H | 121.94
12 H | 1 N | 13 H | 118.76
1 N | 2 C | 3 O | 121.12
1 N | 2 C | 4 C | 114.96
3 O | 2 C | 4 C | 123.92
2 C | 4 C | 5 C | 116.14
2 C | 4 C | 14 H | 108.13
2 C | 4 C | 15 H | 107.68
5 C | 4 C | 14 H | 110.31
5 C | 4 C | 15 H | 108.70
14 H | 4 C | 15 H | 105.31
4 C | 5 C | 6 C | 117.29
4 C | 5 C | 16 H | 106.86
4 C | 5 C | 17 H | 109.86
6 C | 5 C | 16 H | 106.67
6 C | 5 C | 17 H | 108.38
16 H | 5 C | 17 H | 107.32
5 C | 6 C | 7 H | 106.61
5 C | 6 C | 8 C | 110.73
5 C | 6 C | 11 N | 116.60
7 H | 6 C | 8 C | 104.35
7 H | 6 C | 11 N | 108.24
8 C | 6 C | 11 N | 109.53
6 C | 8 C | 9 O | 123.13
6 C | 8 C | 10 O | 113.54
9 O | 8 C | 10 O | 123.33
8 C | 10 O | 18 H | 103.96
6 C | 11 N | 19 H | 111.52
6 C | 11 N | 20 H | 110.59
19 H | 11 N | 20 H | 108.27
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
Task times cpu: 159.2s wall: 170.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66348E-06
Largest S eigenvalue : 6.66348E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 161.5
Time prior to 1st pass: 161.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249788
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -531.9631746513 -1.09D+03 1.51D-07 3.09D-09 166.4
d= 0,ls=0.0,diis 2 -531.9631746512 1.01D-10 1.96D-07 4.30D-09 171.3
Total DFT energy = -531.963174651197
One electron energy = -1842.044437234193
Coulomb energy = 817.641360007147
Exchange-Corr. energy = -70.588693888052
Nuclear repulsion energy = 563.028596463901
Numeric. integr. density = 78.000037905395
Total iterative time = 9.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.019373D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565200 5 C s 118 0.452858 5 C s
Vector 11 Occ=2.000000D+00 E=-1.097782D+00
MO Center= 9.4D-01, -2.0D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.411379 10 O s 219 0.246923 9 O s
252 0.248096 10 O s 190 0.233367 8 C s
Vector 12 Occ=2.000000D+00 E=-1.065434D+00
MO Center= -1.3D+00, 1.6D+00, -7.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.438391 3 O s 68 0.297985 3 O s
35 0.240013 2 C s 6 0.150166 1 N s
60 -0.150881 3 O s
Vector 13 Occ=2.000000D+00 E=-1.016970D+00
MO Center= 9.0D-01, -2.0D+00, 4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.416375 9 O s 248 -0.307800 10 O s
223 0.295597 9 O s 252 -0.195585 10 O s
Vector 14 Occ=2.000000D+00 E=-9.328566D-01
MO Center= -2.5D+00, 1.5D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456168 1 N s 10 0.242175 1 N s
64 -0.213924 3 O s 2 -0.158868 1 N s
68 -0.157679 3 O s
Vector 15 Occ=2.000000D+00 E=-9.079160D-01
MO Center= 1.4D+00, 1.6D-01, -7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.425053 11 N s 151 0.237239 6 C s
281 0.213534 11 N s
Vector 16 Occ=2.000000D+00 E=-8.054616D-01
MO Center= -1.2D-01, 6.1D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312427 4 C s 122 0.283906 5 C s
277 -0.163875 11 N s
Vector 17 Occ=2.000000D+00 E=-7.278266D-01
MO Center= 3.1D-01, 2.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281522 6 C s 93 -0.235525 4 C s
101 0.179997 4 C s 277 -0.177280 11 N s
Vector 18 Occ=2.000000D+00 E=-6.572758D-01
MO Center= -1.5D-02, 3.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.251832 5 C s 35 -0.195663 2 C s
151 -0.181860 6 C s 190 -0.173564 8 C s
Vector 19 Occ=2.000000D+00 E=-6.060103D-01
MO Center= -1.3D+00, 6.0D-01, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.221531 1 N px 35 0.208316 2 C s
190 -0.166635 8 C s 3 0.152791 1 N px
Vector 20 Occ=2.000000D+00 E=-5.895005D-01
MO Center= 6.0D-01, -1.5D+00, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.283623 10 O pz 247 0.193633 10 O pz
255 0.189512 10 O pz 190 0.167464 8 C s
Vector 21 Occ=2.000000D+00 E=-5.628994D-01
MO Center= -2.1D+00, 1.1D+00, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237359 1 N pz 312 0.179803 13 H s
302 -0.178204 12 H s 5 0.168490 1 N pz
Vector 22 Occ=2.000000D+00 E=-5.354406D-01
MO Center= 1.2D+00, 4.7D-02, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209728 11 N px 152 0.169437 6 C px
Vector 23 Occ=2.000000D+00 E=-5.170029D-01
MO Center= -3.1D-01, 6.2D-01, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.153433 4 C s
Vector 24 Occ=2.000000D+00 E=-4.978871D-01
MO Center= -7.4D-03, 1.2D-01, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.269754 4 C s 190 -0.151479 8 C s
Vector 25 Occ=2.000000D+00 E=-4.884066D-01
MO Center= 2.8D-01, 3.3D-01, -7.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.146494 11 N pz 154 0.143724 6 C pz
Vector 26 Occ=2.000000D+00 E=-4.696171D-01
MO Center= 2.0D-01, 9.2D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.123767 4 C s 382 0.122825 20 H s
38 0.120025 2 C pz 278 -0.117222 11 N px
65 0.111825 3 O px
Vector 27 Occ=2.000000D+00 E=-4.470618D-01
MO Center= 1.1D-01, -7.0D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165503 4 C s
Vector 28 Occ=2.000000D+00 E=-4.375891D-01
MO Center= -3.4D-02, 8.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.203104 3 O s 67 -0.180407 3 O pz
Vector 29 Occ=2.000000D+00 E=-4.324364D-01
MO Center= 4.0D-01, -9.2D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.198003 9 O pz 223 0.198392 9 O s
Vector 30 Occ=2.000000D+00 E=-4.168470D-01
MO Center= 1.5D-01, -2.3D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.150439 4 C px
Vector 31 Occ=2.000000D+00 E=-3.919677D-01
MO Center= 2.6D-02, -1.2D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.173998 4 C s 250 0.160911 10 O py
Vector 32 Occ=2.000000D+00 E=-3.832842D-01
MO Center= -7.6D-02, 5.4D-01, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.168103 16 H s 125 0.153367 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.640688D-01
MO Center= 8.0D-01, -1.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.204948 6 C px 176 0.187496 7 H s
94 0.171795 4 C px 123 -0.166956 5 C px
Vector 34 Occ=2.000000D+00 E=-3.597065D-01
MO Center= 4.9D-01, -4.4D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.187771 10 O py 124 0.174175 5 C py
254 -0.150620 10 O py
Vector 35 Occ=2.000000D+00 E=-3.144161D-01
MO Center= 8.3D-01, -2.0D+00, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.292210 10 O px 220 -0.286285 9 O px
101 0.278370 4 C s 253 0.269532 10 O px
224 -0.248168 9 O px 159 -0.205393 6 C s
245 0.199905 10 O px 216 -0.195591 9 O px
Vector 36 Occ=2.000000D+00 E=-3.031180D-01
MO Center= 8.0D-01, -3.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188404 11 N pz 283 0.185288 11 N py
279 0.181130 11 N py 284 0.179351 11 N pz
221 0.158907 9 O py
Vector 37 Occ=2.000000D+00 E=-3.012739D-01
MO Center= -2.0D+00, 1.6D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289067 1 N py 12 0.268892 1 N py
66 -0.232131 3 O py 70 -0.211091 3 O py
4 0.193506 1 N py 13 0.163850 1 N pz
9 0.162894 1 N pz 62 -0.158955 3 O py
Vector 38 Occ=2.000000D+00 E=-2.836398D-01
MO Center= -5.8D-01, 8.9D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.279866 3 O px 69 0.269235 3 O px
61 0.194680 3 O px 67 0.166831 3 O pz
71 0.157781 3 O pz
Vector 39 Occ=2.000000D+00 E=-2.560539D-01
MO Center= 1.0D+00, -1.0D+00, 7.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.255741 9 O py 225 0.240266 9 O py
279 -0.207015 11 N py 283 -0.200487 11 N py
101 -0.190854 4 C s 217 0.177707 9 O py
Vector 40 Occ=0.000000D+00 E=-2.606711D-02
MO Center= -2.3D+00, 1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.073756 5 C s 159 1.928260 6 C s
334 -1.232559 15 H s 102 -0.975209 4 C px
314 -0.902794 13 H s 43 0.755046 2 C s
304 -0.676337 12 H s 285 -0.626554 11 N s
104 0.560633 4 C pz 44 -0.470064 2 C px
Vector 41 Occ=0.000000D+00 E=-1.742972D-02
MO Center= 7.2D-01, 5.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.717570 4 C s 159 -2.292514 6 C s
130 -1.447501 5 C s 178 1.365401 7 H s
43 -1.219820 2 C s 44 -0.900023 2 C px
354 0.691754 17 H s 374 0.676399 19 H s
314 -0.672347 13 H s 104 -0.648429 4 C pz
Vector 42 Occ=0.000000D+00 E=-1.162182D-02
MO Center= -1.4D+00, 1.2D+00, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.752994 15 H s 324 -1.361352 14 H s
104 -1.062918 4 C pz 103 -0.943975 4 C py
43 -0.725185 2 C s 159 0.652513 6 C s
178 -0.638334 7 H s 160 0.525773 6 C px
130 0.504942 5 C s 131 -0.442177 5 C px
Vector 43 Occ=0.000000D+00 E= 6.360592D-03
MO Center= -5.6D-01, 1.2D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847880 2 C s 334 -1.615024 15 H s
344 -1.496015 16 H s 304 1.361844 12 H s
101 -1.227815 4 C s 104 1.136914 4 C pz
374 0.982915 19 H s 198 0.866250 8 C s
133 0.833590 5 C pz 44 0.743711 2 C px
Vector 44 Occ=0.000000D+00 E= 9.087019D-03
MO Center= 2.5D-01, -7.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.564822 8 C s 133 1.324999 5 C pz
161 1.327655 6 C py 344 -1.151448 16 H s
324 -1.091706 14 H s 304 1.039416 12 H s
374 -0.909341 19 H s 44 0.798809 2 C px
130 -0.673467 5 C s 200 0.673764 8 C py
Vector 45 Occ=0.000000D+00 E= 1.772688D-02
MO Center= -2.6D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.258615 4 C s 159 -3.195250 6 C s
130 -3.161766 5 C s 354 3.134040 17 H s
43 -2.947502 2 C s 198 2.071626 8 C s
104 -1.626639 4 C pz 178 -1.542392 7 H s
285 1.523258 11 N s 160 1.487861 6 C px
Vector 46 Occ=0.000000D+00 E= 2.324579D-02
MO Center= 1.2D+00, -7.7D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.971856 7 H s 101 -2.772965 4 C s
160 -2.686239 6 C px 43 2.448935 2 C s
104 2.059155 4 C pz 162 -1.882027 6 C pz
334 -1.819714 15 H s 44 1.726899 2 C px
130 -1.371623 5 C s 384 -1.160023 20 H s
Vector 47 Occ=0.000000D+00 E= 2.662107D-02
MO Center= -4.6D-01, 3.1D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.413470 4 C s 198 3.844958 8 C s
159 -2.993713 6 C s 130 -2.815160 5 C s
43 -2.373804 2 C s 344 -2.026185 16 H s
354 2.021264 17 H s 314 2.008464 13 H s
304 -1.449684 12 H s 133 1.436711 5 C pz
Vector 48 Occ=0.000000D+00 E= 4.134398D-02
MO Center= -4.6D-01, 7.3D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.984971 17 H s 101 4.695814 4 C s
324 -4.022248 14 H s 334 3.971483 15 H s
132 3.131808 5 C py 344 2.922255 16 H s
103 -2.870652 4 C py 133 -2.239990 5 C pz
102 1.907072 4 C px 178 -1.848014 7 H s
Vector 49 Occ=0.000000D+00 E= 4.698184D-02
MO Center= 2.8D-01, -1.6D-01, 3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.658449 4 C s 344 -3.643906 16 H s
198 -3.145404 8 C s 334 3.116444 15 H s
324 -2.806402 14 H s 285 2.635671 11 N s
104 -2.482302 4 C pz 364 2.189352 18 H s
159 -2.034986 6 C s 354 1.947619 17 H s
Vector 50 Occ=0.000000D+00 E= 5.135639D-02
MO Center= -3.0D-01, 4.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.510025 4 C s 159 -9.469084 6 C s
130 -7.926337 5 C s 344 3.668906 16 H s
285 3.490393 11 N s 102 3.371373 4 C px
160 3.357379 6 C px 178 -3.190471 7 H s
131 3.048745 5 C px 314 2.392474 13 H s
Vector 51 Occ=0.000000D+00 E= 6.366209D-02
MO Center= -1.2D-01, 7.2D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.590815 4 C s 43 -8.563691 2 C s
159 -4.495829 6 C s 384 4.329170 20 H s
44 -3.828518 2 C px 178 3.345088 7 H s
198 2.885342 8 C s 46 -2.792384 2 C pz
324 -2.742104 14 H s 45 2.724432 2 C py
Vector 52 Occ=0.000000D+00 E= 6.872809D-02
MO Center= -5.1D-03, -6.6D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.501540 2 C s 198 6.381658 8 C s
130 -4.974197 5 C s 200 2.923858 8 C py
101 -2.756847 4 C s 104 2.304680 4 C pz
14 -2.261840 1 N s 161 1.964770 6 C py
45 -1.845164 2 C py 132 1.546343 5 C py
Vector 53 Occ=0.000000D+00 E= 7.929628D-02
MO Center= -4.8D-01, 8.9D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.506370 2 C s 101 -8.285967 4 C s
46 3.713576 2 C pz 14 -3.055412 1 N s
102 2.877858 4 C px 354 -2.880377 17 H s
132 2.827957 5 C py 344 2.370471 16 H s
159 2.009447 6 C s 103 -1.970047 4 C py
Vector 54 Occ=0.000000D+00 E= 8.445495D-02
MO Center= -8.9D-01, 6.6D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.614620 5 C s 102 -5.856023 4 C px
198 -4.982135 8 C s 43 -4.462888 2 C s
159 3.804431 6 C s 334 -3.807769 15 H s
101 3.406811 4 C s 344 3.122814 16 H s
384 -2.927694 20 H s 44 -2.892142 2 C px
Vector 55 Occ=0.000000D+00 E= 8.997545D-02
MO Center= 1.2D+00, 4.9D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.583969 6 C s 101 -11.502300 4 C s
43 10.664965 2 C s 198 8.524999 8 C s
285 -6.683016 11 N s 130 4.953693 5 C s
102 -4.198034 4 C px 178 -4.201084 7 H s
161 3.787245 6 C py 334 -3.670149 15 H s
Vector 56 Occ=0.000000D+00 E= 9.722651D-02
MO Center= 5.3D-02, 1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.425496 4 C s 14 -4.565023 1 N s
324 -4.127300 14 H s 44 -4.103763 2 C px
285 3.540730 11 N s 43 3.296015 2 C s
130 -3.212387 5 C s 162 3.139571 6 C pz
160 3.039874 6 C px 178 -2.768796 7 H s
Vector 57 Occ=0.000000D+00 E= 9.801054D-02
MO Center= -5.3D-01, -2.4D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.978916 1 N s 200 2.673561 8 C py
44 2.452041 2 C px 45 2.238627 2 C py
101 -2.229808 4 C s 324 2.115217 14 H s
103 -2.033618 4 C py 43 -1.724373 2 C s
161 1.692891 6 C py 104 -1.670454 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.040022D-01
MO Center= 4.2D-01, -3.3D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.435180 4 C s 43 26.222247 2 C s
104 9.797902 4 C pz 159 8.221589 6 C s
160 -7.338393 6 C px 178 6.237240 7 H s
46 6.196910 2 C pz 45 -4.422427 2 C py
285 -4.345256 11 N s 132 3.180508 5 C py
Vector 59 Occ=0.000000D+00 E= 1.100153D-01
MO Center= -9.6D-01, 7.6D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -6.409331 16 H s 198 6.308229 8 C s
133 6.244777 5 C pz 101 -5.059041 4 C s
102 -4.918667 4 C px 44 4.655497 2 C px
160 -3.244771 6 C px 46 3.086053 2 C pz
159 2.960945 6 C s 304 2.755791 12 H s
Vector 60 Occ=0.000000D+00 E= 1.171350D-01
MO Center= 8.2D-02, 9.0D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 4.142564 20 H s 374 -3.721893 19 H s
46 3.199594 2 C pz 101 -3.142024 4 C s
104 -3.132537 4 C pz 44 -2.993368 2 C px
162 -2.936857 6 C pz 334 2.629289 15 H s
285 -2.512697 11 N s 72 2.328569 3 O s
Vector 61 Occ=0.000000D+00 E= 1.204894D-01
MO Center= 1.1D+00, -5.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.390213 4 C s 130 13.005376 5 C s
43 -12.677281 2 C s 198 -12.187115 8 C s
162 -6.717222 6 C pz 161 -6.068637 6 C py
201 5.662507 8 C pz 131 5.529968 5 C px
160 4.853009 6 C px 104 -4.712223 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.217909D-01
MO Center= 1.2D+00, 1.2D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.688249 5 C s 101 12.914174 4 C s
159 -11.610712 6 C s 198 10.317843 8 C s
178 -7.653849 7 H s 43 -6.917845 2 C s
160 6.046566 6 C px 162 5.681831 6 C pz
285 4.302519 11 N s 354 4.255602 17 H s
Vector 63 Occ=0.000000D+00 E= 1.313999D-01
MO Center= 3.6D-01, -3.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.815262 4 C s 159 -17.583890 6 C s
198 16.414803 8 C s 43 -14.553927 2 C s
130 -11.394980 5 C s 162 -7.379866 6 C pz
131 6.977584 5 C px 200 4.896066 8 C py
46 -4.514785 2 C pz 161 4.157039 6 C py
Vector 64 Occ=0.000000D+00 E= 1.326971D-01
MO Center= -3.3D-01, 4.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.018239 4 C s 159 -14.411871 6 C s
130 -9.370876 5 C s 198 8.708384 8 C s
102 6.605736 4 C px 131 4.642198 5 C px
285 4.495673 11 N s 354 -4.369848 17 H s
160 3.970461 6 C px 43 -3.888257 2 C s
Vector 65 Occ=0.000000D+00 E= 1.366217D-01
MO Center= -5.6D-02, 1.0D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.997804 4 C s 43 -12.317559 2 C s
159 -10.363651 6 C s 160 8.144388 6 C px
324 -5.899045 14 H s 46 -5.179478 2 C pz
285 5.112383 11 N s 130 -4.009151 5 C s
354 3.879873 17 H s 178 -3.758984 7 H s
Vector 66 Occ=0.000000D+00 E= 1.386103D-01
MO Center= 5.8D-01, 5.7D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.651505 4 C s 133 -8.299243 5 C pz
344 7.800978 16 H s 354 -7.738406 17 H s
161 -6.899829 6 C py 131 6.115732 5 C px
159 -5.600509 6 C s 132 5.386915 5 C py
43 -4.856402 2 C s 14 2.819606 1 N s
Vector 67 Occ=0.000000D+00 E= 1.410263D-01
MO Center= 5.3D-01, 5.8D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.592270 4 C s 131 13.737474 5 C px
159 -12.681313 6 C s 198 -12.170333 8 C s
161 -10.905372 6 C py 102 8.814842 4 C px
132 -6.373774 5 C py 162 -5.044776 6 C pz
354 4.476322 17 H s 324 4.403770 14 H s
Vector 68 Occ=0.000000D+00 E= 1.500777D-01
MO Center= -1.8D+00, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.571487 2 C s 198 -7.805521 8 C s
101 -6.402658 4 C s 103 -5.743427 4 C py
46 3.653266 2 C pz 160 3.330123 6 C px
314 -3.322217 13 H s 324 -3.118285 14 H s
178 -3.076323 7 H s 102 3.018845 4 C px
Vector 69 Occ=0.000000D+00 E= 1.576594D-01
MO Center= -2.9D-01, 3.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.948894 2 C s 101 -23.737870 4 C s
198 -21.935543 8 C s 159 12.167964 6 C s
161 -9.616693 6 C py 103 -8.819128 4 C py
130 8.043158 5 C s 44 7.594236 2 C px
324 -7.477398 14 H s 200 -6.601014 8 C py
Vector 70 Occ=0.000000D+00 E= 1.622224D-01
MO Center= -1.6D+00, 7.5D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.864668 4 C s 159 -13.027175 6 C s
130 -9.713214 5 C s 160 6.065921 6 C px
334 -5.563893 15 H s 344 5.537552 16 H s
102 4.104317 4 C px 178 -3.660148 7 H s
314 3.633248 13 H s 324 -3.239937 14 H s
Vector 71 Occ=0.000000D+00 E= 1.707710D-01
MO Center= -4.5D-01, 1.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.308516 4 C s 43 -26.079989 2 C s
159 -22.270599 6 C s 104 -8.213966 4 C pz
131 8.089851 5 C px 160 6.411166 6 C px
46 -5.702196 2 C pz 130 -5.395563 5 C s
14 5.182296 1 N s 285 5.099506 11 N s
Vector 72 Occ=0.000000D+00 E= 1.749865D-01
MO Center= -4.7D-01, -2.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.774345 4 C s 159 -14.291190 6 C s
43 -13.406416 2 C s 130 -8.821380 5 C s
324 6.717926 14 H s 44 6.432149 2 C px
131 6.153403 5 C px 14 5.925682 1 N s
103 5.947632 4 C py 104 -4.087412 4 C pz
Vector 73 Occ=0.000000D+00 E= 1.791830D-01
MO Center= -1.2D-01, 6.3D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.012221 2 C s 101 -5.938955 4 C s
46 4.264234 2 C pz 44 3.980516 2 C px
344 3.745679 16 H s 285 -3.541026 11 N s
178 -2.745208 7 H s 287 -2.736749 11 N py
159 2.719456 6 C s 17 -2.404335 1 N pz
Vector 74 Occ=0.000000D+00 E= 1.822878D-01
MO Center= 8.1D-01, 5.6D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.084734 4 C s 133 -7.064712 5 C pz
159 -6.940201 6 C s 161 -4.838417 6 C py
104 4.592665 4 C pz 344 4.376009 16 H s
131 4.300301 5 C px 334 -4.310220 15 H s
103 3.436729 4 C py 46 -3.314638 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.877650D-01
MO Center= 4.9D-01, -2.2D-01, 4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.892382 2 C s 101 -11.090486 4 C s
132 9.403388 5 C py 103 -7.741010 4 C py
130 -7.738581 5 C s 198 6.007125 8 C s
324 -5.584100 14 H s 162 5.320746 6 C pz
102 5.116030 4 C px 354 -4.668667 17 H s
Vector 76 Occ=0.000000D+00 E= 2.003728D-01
MO Center= 4.3D-02, 6.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.053159 4 C s 43 6.903217 2 C s
160 -6.641841 6 C px 324 -6.044948 14 H s
132 5.794598 5 C py 198 5.653820 8 C s
103 -5.418013 4 C py 178 5.391921 7 H s
133 4.714694 5 C pz 159 4.156813 6 C s
Vector 77 Occ=0.000000D+00 E= 2.062674D-01
MO Center= 4.0D-01, 3.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.460641 8 C s 130 -19.485697 5 C s
43 12.379281 2 C s 159 -8.071889 6 C s
285 7.732965 11 N s 44 7.458201 2 C px
133 6.600389 5 C pz 384 -6.170625 20 H s
161 5.951941 6 C py 200 5.629186 8 C py
Vector 78 Occ=0.000000D+00 E= 2.124162D-01
MO Center= 2.4D-02, 9.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.872525 4 C s 159 -17.260950 6 C s
43 -13.422321 2 C s 130 -8.364070 5 C s
198 7.596212 8 C s 131 7.399116 5 C px
102 6.635882 4 C px 334 4.274747 15 H s
46 -4.202633 2 C pz 104 -4.211602 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.190959D-01
MO Center= -1.6D-02, 4.5D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.535308 2 C s 131 12.169497 5 C px
101 -11.693557 4 C s 104 10.710815 4 C pz
161 -8.495348 6 C py 162 -7.937424 6 C pz
46 7.828484 2 C pz 102 6.521310 4 C px
285 -6.105979 11 N s 198 -5.154783 8 C s
Vector 80 Occ=0.000000D+00 E= 2.212790D-01
MO Center= -3.2D-01, 9.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.638915 4 C s 159 -22.198218 6 C s
130 -17.270419 5 C s 43 -12.066809 2 C s
198 12.052026 8 C s 102 7.845211 4 C px
131 7.176090 5 C px 132 -6.645800 5 C py
104 -6.508247 4 C pz 133 5.830210 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.240561D-01
MO Center= 2.1D-01, -1.2D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.657847 4 C s 159 -26.743395 6 C s
102 17.107956 4 C px 130 -14.485987 5 C s
131 12.788215 5 C px 285 8.445391 11 N s
161 -7.344864 6 C py 133 -6.794483 5 C pz
43 -6.326198 2 C s 44 -5.319513 2 C px
Vector 82 Occ=0.000000D+00 E= 2.308110D-01
MO Center= 1.3D+00, 1.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.942673 5 C s 198 -15.032247 8 C s
159 10.721741 6 C s 162 -10.747495 6 C pz
43 -10.181579 2 C s 161 -8.554605 6 C py
384 -6.608196 20 H s 285 -6.058648 11 N s
132 -5.505979 5 C py 101 5.091786 4 C s
Vector 83 Occ=0.000000D+00 E= 2.372527D-01
MO Center= 5.3D-01, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.455174 8 C s 101 -25.173882 4 C s
43 24.800961 2 C s 130 -15.415490 5 C s
161 12.793816 6 C py 285 -7.313181 11 N s
104 6.829165 4 C pz 200 6.384057 8 C py
44 4.634111 2 C px 155 4.317444 6 C s
Vector 84 Occ=0.000000D+00 E= 2.447697D-01
MO Center= 2.8D-01, -3.8D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.302037 5 C s 159 14.279868 6 C s
43 -13.509696 2 C s 285 -11.630032 11 N s
101 -8.329847 4 C s 131 -7.965563 5 C px
14 6.644849 1 N s 102 -5.635896 4 C px
104 -5.219671 4 C pz 194 3.841243 8 C s
Vector 85 Occ=0.000000D+00 E= 2.510000D-01
MO Center= -8.2D-01, 7.4D-01, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.893675 2 C s 101 -8.400978 4 C s
159 6.467954 6 C s 198 6.353737 8 C s
14 -5.829777 1 N s 285 -4.459740 11 N s
104 4.286039 4 C pz 344 4.109144 16 H s
132 3.903297 5 C py 44 -3.751861 2 C px
Vector 86 Occ=0.000000D+00 E= 2.661697D-01
MO Center= -1.7D-01, 4.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.005025 4 C s 43 -38.183040 2 C s
159 -25.161697 6 C s 198 15.731273 8 C s
131 10.665234 5 C px 160 9.907409 6 C px
130 -7.978791 5 C s 162 -7.835356 6 C pz
104 -7.492277 4 C pz 103 7.360889 4 C py
Vector 87 Occ=0.000000D+00 E= 2.717477D-01
MO Center= -5.5D-01, 5.5D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.793765 1 N s 43 -16.517303 2 C s
44 7.896161 2 C px 198 6.444084 8 C s
101 -6.057458 4 C s 39 -5.905305 2 C s
133 5.695119 5 C pz 161 4.578472 6 C py
344 -3.766196 16 H s 178 3.395156 7 H s
Vector 88 Occ=0.000000D+00 E= 2.803854D-01
MO Center= 5.6D-01, -1.2D+00, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.684848 2 C s 102 14.916661 4 C px
159 -14.481204 6 C s 101 12.114855 4 C s
131 11.797956 5 C px 130 -10.738607 5 C s
198 -9.575777 8 C s 160 7.441625 6 C px
161 -5.778354 6 C py 178 -4.615393 7 H s
Vector 89 Occ=0.000000D+00 E= 2.806959D-01
MO Center= 3.8D-01, -2.5D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.177968 4 C s 130 -12.426187 5 C s
159 -12.253547 6 C s 102 9.775430 4 C px
285 9.433332 11 N s 162 8.902389 6 C pz
160 8.297885 6 C px 14 7.105143 1 N s
178 -5.952726 7 H s 103 -4.901127 4 C py
Vector 90 Occ=0.000000D+00 E= 2.852381D-01
MO Center= 7.8D-01, 6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.145959 6 C px 162 6.597174 6 C pz
131 -6.439584 5 C px 104 -5.426941 4 C pz
159 5.191447 6 C s 178 -5.194988 7 H s
43 -4.401819 2 C s 102 -4.058871 4 C px
324 -3.532105 14 H s 44 3.496217 2 C px
Vector 91 Occ=0.000000D+00 E= 2.916514D-01
MO Center= 4.1D-01, -1.8D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.291502 4 C s 159 -24.122648 6 C s
285 14.298776 11 N s 43 -13.159504 2 C s
102 12.450026 4 C px 160 11.880286 6 C px
131 11.354693 5 C px 161 -9.084333 6 C py
198 -7.891482 8 C s 130 -7.719945 5 C s
Vector 92 Occ=0.000000D+00 E= 3.003230D-01
MO Center= -2.3D-01, 3.1D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.343926 4 C s 159 -19.147832 6 C s
43 -13.550186 2 C s 198 -11.574568 8 C s
131 8.421196 5 C px 132 -7.665505 5 C py
160 6.367290 6 C px 285 6.142716 11 N s
161 -5.654128 6 C py 104 -5.344234 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.055214D-01
MO Center= -7.0D-01, 5.8D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.674572 2 C s 130 -17.995232 5 C s
198 12.566092 8 C s 14 -7.249631 1 N s
46 7.267138 2 C pz 159 -6.929935 6 C s
132 6.398605 5 C py 103 -4.882604 4 C py
101 -4.500720 4 C s 285 4.329785 11 N s
Vector 94 Occ=0.000000D+00 E= 3.123841D-01
MO Center= 4.4D-01, -6.7D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.897081 4 C s 43 28.463703 2 C s
198 -16.424839 8 C s 159 11.322655 6 C s
14 -8.486659 1 N s 46 6.507608 2 C pz
161 -6.180887 6 C py 103 -5.448456 4 C py
285 -4.808813 11 N s 160 4.757815 6 C px
Vector 95 Occ=0.000000D+00 E= 3.172190D-01
MO Center= -4.3D-01, 6.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.639462 4 C s 43 -13.941649 2 C s
44 -8.657588 2 C px 159 -7.826046 6 C s
133 -6.211035 5 C pz 46 -5.274946 2 C pz
198 5.091930 8 C s 160 4.981081 6 C px
17 4.912902 1 N pz 102 4.656493 4 C px
Vector 96 Occ=0.000000D+00 E= 3.242330D-01
MO Center= 3.2D-01, -9.8D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.552146 4 C s 198 -12.210178 8 C s
285 -9.511072 11 N s 162 -9.247230 6 C pz
131 8.175750 5 C px 102 7.648372 4 C px
14 -7.335470 1 N s 130 6.069209 5 C s
159 -5.992226 6 C s 161 -5.888118 6 C py
Vector 97 Occ=0.000000D+00 E= 3.286036D-01
MO Center= 4.8D-01, -1.1D+00, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.909575 5 C s 198 -23.160285 8 C s
43 -15.837545 2 C s 159 13.377224 6 C s
133 -9.861201 5 C pz 101 9.133327 4 C s
285 -9.120020 11 N s 161 -8.943710 6 C py
200 -7.322701 8 C py 199 -4.933378 8 C px
Vector 98 Occ=0.000000D+00 E= 3.329771D-01
MO Center= 2.5D-01, -3.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.787614 4 C s 159 -41.457428 6 C s
43 -32.434294 2 C s 130 -19.852225 5 C s
198 11.486234 8 C s 160 10.786768 6 C px
131 9.707338 5 C px 104 -9.425306 4 C pz
46 -8.964397 2 C pz 102 7.484100 4 C px
Vector 99 Occ=0.000000D+00 E= 3.422164D-01
MO Center= 5.5D-01, -5.5D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.733849 5 C s 159 -29.025254 6 C s
101 27.296305 4 C s 285 16.413346 11 N s
198 14.515011 8 C s 131 9.943991 5 C px
102 7.031624 4 C px 97 6.189290 4 C s
133 6.164279 5 C pz 72 3.806233 3 O s
Vector 100 Occ=0.000000D+00 E= 3.468412D-01
MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.377390 4 C s 198 12.059582 8 C s
43 -7.438100 2 C s 324 -6.419001 14 H s
160 6.208839 6 C px 159 -5.980363 6 C s
285 -5.787657 11 N s 132 5.732675 5 C py
161 5.696714 6 C py 155 5.551635 6 C s
Vector 101 Occ=0.000000D+00 E= 3.556527D-01
MO Center= 3.9D-01, -1.6D+00, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.394958 4 C s 159 -18.241224 6 C s
43 -11.606108 2 C s 131 9.378064 5 C px
201 8.791686 8 C pz 162 -8.580064 6 C pz
285 7.864996 11 N s 130 -5.614293 5 C s
104 -5.442914 4 C pz 132 -4.737701 5 C py
Vector 102 Occ=0.000000D+00 E= 3.706236D-01
MO Center= -2.5D-01, 3.4D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.208621 5 C s 101 -17.131454 4 C s
159 15.961974 6 C s 198 -13.417776 8 C s
285 -11.278551 11 N s 39 -5.663435 2 C s
162 -5.486539 6 C pz 132 -5.361915 5 C py
102 -4.950822 4 C px 72 4.393801 3 O s
Vector 103 Occ=0.000000D+00 E= 3.797795D-01
MO Center= -5.8D-01, 1.2D+00, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.076342 4 C s 43 -16.427879 2 C s
285 11.071526 11 N s 14 6.545983 1 N s
159 -5.761563 6 C s 198 -5.566463 8 C s
46 -5.206017 2 C pz 72 -5.172261 3 O s
104 -5.165283 4 C pz 383 -4.926385 20 H s
Vector 104 Occ=0.000000D+00 E= 3.831146D-01
MO Center= -3.8D-02, -7.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.094727 5 C s 159 11.665007 6 C s
256 -9.879537 10 O s 43 8.661061 2 C s
14 -7.942765 1 N s 198 -7.313679 8 C s
161 -5.195556 6 C py 101 -4.968127 4 C s
44 -3.749706 2 C px 324 -3.722852 14 H s
Vector 105 Occ=0.000000D+00 E= 3.949505D-01
MO Center= 8.0D-02, 8.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.286936 4 C s 159 -9.623499 6 C s
72 -8.261256 3 O s 131 7.934798 5 C px
285 -7.825570 11 N s 133 -7.461534 5 C pz
198 -6.636445 8 C s 383 6.371424 20 H s
344 5.940116 16 H s 354 -5.940877 17 H s
Vector 106 Occ=0.000000D+00 E= 4.101558D-01
MO Center= 3.3D-01, -4.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 22.834655 11 N s 43 17.269503 2 C s
198 -11.924188 8 C s 130 -11.188867 5 C s
256 10.293372 10 O s 162 8.032919 6 C pz
160 7.804852 6 C px 159 -7.433953 6 C s
97 7.351900 4 C s 14 -6.639945 1 N s
Vector 107 Occ=0.000000D+00 E= 4.210734D-01
MO Center= 5.3D-01, -6.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.411125 4 C s 130 -26.510158 5 C s
159 -24.277375 6 C s 198 18.180211 8 C s
285 16.638171 11 N s 256 -7.606675 10 O s
131 7.093148 5 C px 102 5.693136 4 C px
194 5.516841 8 C s 200 5.043553 8 C py
Vector 108 Occ=0.000000D+00 E= 4.351307D-01
MO Center= 2.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.686756 11 N s 198 -15.217236 8 C s
256 11.463908 10 O s 227 9.061238 9 O s
130 -8.752825 5 C s 159 -8.593091 6 C s
363 -8.388669 18 H s 194 -8.201763 8 C s
162 7.041730 6 C pz 102 5.144080 4 C px
Vector 109 Occ=0.000000D+00 E= 4.521064D-01
MO Center= -5.2D-01, 7.6D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244505 2 C s 155 7.275727 6 C s
72 -6.977706 3 O s 44 5.352312 2 C px
130 -5.191158 5 C s 101 -4.848698 4 C s
103 4.506664 4 C py 104 3.305197 4 C pz
39 3.013728 2 C s 198 3.019071 8 C s
Vector 110 Occ=0.000000D+00 E= 4.648843D-01
MO Center= -4.7D-01, 7.6D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.057119 5 C s 198 -9.714449 8 C s
101 -8.962155 4 C s 159 8.744570 6 C s
160 -5.323812 6 C px 72 -5.208558 3 O s
313 -4.679635 13 H s 17 4.647803 1 N pz
194 -3.925371 8 C s 303 3.851146 12 H s
Vector 111 Occ=0.000000D+00 E= 4.693431D-01
MO Center= -1.0D-01, 4.7D-01, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -32.050517 4 C s 43 29.534883 2 C s
39 9.112077 2 C s 159 8.927380 6 C s
130 -7.583297 5 C s 104 6.075145 4 C pz
133 6.055294 5 C pz 72 -5.846864 3 O s
160 -5.416450 6 C px 46 5.322112 2 C pz
Vector 112 Occ=0.000000D+00 E= 4.928182D-01
MO Center= 5.8D-01, 1.6D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.892668 5 C s 101 -10.922555 4 C s
155 -10.335354 6 C s 159 8.285584 6 C s
97 -7.405319 4 C s 43 6.212992 2 C s
194 6.187519 8 C s 227 -4.754197 9 O s
44 4.665978 2 C px 122 -3.864971 5 C s
Vector 113 Occ=0.000000D+00 E= 5.025643D-01
MO Center= 4.5D-01, -2.4D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.766240 4 C s 43 -20.815034 2 C s
159 -11.087120 6 C s 198 -6.325324 8 C s
104 -6.082389 4 C pz 39 -5.649789 2 C s
132 -4.942714 5 C py 103 4.592092 4 C py
46 -4.473967 2 C pz 126 -3.734795 5 C s
center of mass
--------------
x = 0.01012439 y = -0.06799963 z = -0.02008187
moments of inertia (a.u.)
------------------
1625.155045748297 725.861976791352 -7.152561930067
725.861976791352 1565.668450403475 158.106099977733
-7.152561930067 158.106099977733 2263.394044530565
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.765553 -0.382450 -0.382450 -0.000652
1 0 1 0 1.557989 0.779342 0.779342 -0.000695
1 0 0 1 0.134360 0.066062 0.066062 0.002236
2 2 0 0 -30.838017 -327.991129 -327.991129 625.144240
2 1 1 0 0.574654 189.765537 189.765537 -378.956419
2 1 0 1 -2.626143 1.207311 1.207311 -5.040766
2 0 2 0 -56.047320 -329.884075 -329.884075 603.720830
2 0 1 1 4.549408 39.096072 39.096072 -73.642737
2 0 0 2 -46.766363 -155.290316 -155.290316 263.814270
Saving state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_46471/dft-b3lyp-C5H10N2O3-46471.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 201.3 date: Wed Apr 13 02:35:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66271E-06
Largest S eigenvalue : 6.66271E-06
Time after variat. SCF: 171.6
Time prior to 1st pass: 171.6
Resetting Diis
Total DFT energy = -531.963134479466
One electron energy = -1842.296695771592
Coulomb energy = 817.770279975838
Exchange-Corr. energy = -70.589961578331
Nuclear repulsion energy = 563.153242894619
Numeric. integr. density = 78.000037575755
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.444368 2.823210 -0.271049 0.007578 -0.000157 -0.000354
2 C -2.903517 2.545548 -0.393729 0.000000 0.000000 0.000000
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 222.2 date: Wed Apr 13 02:35:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66430E-06
Largest S eigenvalue : 6.66430E-06
Time after variat. SCF: 191.0
Time prior to 1st pass: 191.0
Resetting Diis
Total DFT energy = -531.963134904833
One electron energy = -1841.793350548529
Coulomb energy = 817.512977956634
Exchange-Corr. energy = -70.587349177814
Nuclear repulsion energy = 562.904586864876
Numeric. integr. density = 78.000038230221
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.464368 2.823210 -0.271049 -0.007458 0.000154 0.000346
2 C -2.903517 2.545548 -0.393729 0.000000 0.000000 0.000000
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 243.0 date: Wed Apr 13 02:35:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66389E-06
Largest S eigenvalue : 6.66389E-06
Time after variat. SCF: 210.3
Time prior to 1st pass: 210.3
Resetting Diis
Total DFT energy = -531.963163134098
One electron energy = -1841.984749583151
Coulomb energy = 817.611355612435
Exchange-Corr. energy = -70.588495326801
Nuclear repulsion energy = 562.998726163419
Numeric. integr. density = 78.000037965012
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.833210 -0.271049 -0.000150 0.002267 -0.003631
2 C -2.903517 2.545548 -0.393729 0.000000 0.000000 0.000000
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 263.8 date: Wed Apr 13 02:36:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66335E-06
Largest S eigenvalue : 6.66335E-06
Time after variat. SCF: 229.6
Time prior to 1st pass: 229.6
Resetting Diis
Total DFT energy = -531.963163449843
One electron energy = -1842.103503887598
Coulomb energy = 817.671121645151
Exchange-Corr. energy = -70.588796544238
Nuclear repulsion energy = 563.058015336842
Numeric. integr. density = 78.000037839573
Total iterative time = 14.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.813210 -0.271049 0.000110 -0.002247 0.003635
2 C -2.903517 2.545548 -0.393729 0.000000 0.000000 0.000000
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 284.7 date: Wed Apr 13 02:36:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65782E-06
Largest S eigenvalue : 6.65782E-06
Time after variat. SCF: 249.0
Time prior to 1st pass: 249.0
Resetting Diis
Total DFT energy = -531.963140191367
One electron energy = -1842.036138297092
Coulomb energy = 817.635370676647
Exchange-Corr. energy = -70.587985739504
Nuclear repulsion energy = 563.025613168582
Numeric. integr. density = 78.000037967635
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.261049 -0.000456 -0.003591 0.006714
2 C -2.903517 2.545548 -0.393729 0.000000 0.000000 0.000000
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 305.5 date: Wed Apr 13 02:36:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66915E-06
Largest S eigenvalue : 6.66915E-06
Time after variat. SCF: 268.2
Time prior to 1st pass: 268.2
Resetting Diis
Total DFT energy = -531.963139836072
One electron energy = -1842.052458696284
Coulomb energy = 817.647240488107
Exchange-Corr. energy = -70.589315986281
Nuclear repulsion energy = 563.031394358386
Numeric. integr. density = 78.000037870182
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.281049 0.000311 0.003618 -0.006741
2 C -2.903517 2.545548 -0.393729 0.000000 0.000000 0.000000
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 326.3 date: Wed Apr 13 02:37:16 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66070E-06
Largest S eigenvalue : 6.66070E-06
Time after variat. SCF: 287.5
Time prior to 1st pass: 287.5
Resetting Diis
Total DFT energy = -531.963139802239
One electron energy = -1842.121134356257
Coulomb energy = 817.675316224369
Exchange-Corr. energy = -70.588838688663
Nuclear repulsion energy = 563.071517018311
Numeric. integr. density = 78.000038744518
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.003119 0.000292 -0.000110
2 C -2.893517 2.545548 -0.393729 0.006945 0.000264 -0.001484
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 358.9 date: Wed Apr 13 02:37:49 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66617E-06
Largest S eigenvalue : 6.66617E-06
Time after variat. SCF: 317.9
Time prior to 1st pass: 317.9
Resetting Diis
Total DFT energy = -531.963139187915
One electron energy = -1841.968342027081
Coulomb energy = 817.607660637540
Exchange-Corr. energy = -70.588574826057
Nuclear repulsion energy = 562.986117027683
Numeric. integr. density = 78.000037057859
Total iterative time = 24.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.003227 -0.000283 0.000094
2 C -2.913517 2.545548 -0.393729 -0.007107 -0.000320 0.001538
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 391.5 date: Wed Apr 13 02:38:22 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67370E-06
Largest S eigenvalue : 6.67370E-06
Time after variat. SCF: 348.3
Time prior to 1st pass: 348.3
Resetting Diis
Total DFT energy = -531.963157221720
One electron energy = -1842.018079973899
Coulomb energy = 817.628961685228
Exchange-Corr. energy = -70.589636111638
Nuclear repulsion energy = 563.015597178589
Numeric. integr. density = 78.000037819052
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000456 -0.000753 0.000398
2 C -2.903517 2.555548 -0.393729 0.000292 0.003546 -0.002368
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 424.0 date: Wed Apr 13 02:38:54 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65290E-06
Largest S eigenvalue : 6.65290E-06
Time after variat. SCF: 378.7
Time prior to 1st pass: 378.7
Resetting Diis
Total DFT energy = -531.963156117576
One electron energy = -1842.069612046032
Coulomb energy = 817.653129277035
Exchange-Corr. energy = -70.587715850973
Nuclear repulsion energy = 563.041042502394
Numeric. integr. density = 78.000038008181
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000485 0.000778 -0.000404
2 C -2.903517 2.535548 -0.393729 -0.000309 -0.003653 0.002447
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 456.7 date: Wed Apr 13 02:39:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66401E-06
Largest S eigenvalue : 6.66401E-06
Time after variat. SCF: 409.2
Time prior to 1st pass: 409.2
Resetting Diis
Total DFT energy = -531.963140250113
One electron energy = -1842.010039583660
Coulomb energy = 817.624039301474
Exchange-Corr. energy = -70.586984849131
Nuclear repulsion energy = 563.009844881205
Numeric. integr. density = 78.000037871060
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000186 0.000431 -0.001173
2 C -2.903517 2.545548 -0.383729 -0.001490 -0.002429 0.006827
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 489.3 date: Wed Apr 13 02:39:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66295E-06
Largest S eigenvalue : 6.66295E-06
Time after variat. SCF: 439.7
Time prior to 1st pass: 439.7
Resetting Diis
Total DFT energy = -531.963140954026
One electron energy = -1842.078853853788
Coulomb energy = 817.658666115458
Exchange-Corr. energy = -70.590413390527
Nuclear repulsion energy = 563.047460174831
Numeric. integr. density = 78.000037932132
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000153 -0.000409 0.001165
2 C -2.903517 2.545548 -0.403729 0.001554 0.002383 -0.006802
3 O -1.691284 3.405420 -2.166360 0.000000 0.000000 0.000000
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 521.9 date: Wed Apr 13 02:40:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65995E-06
Largest S eigenvalue : 6.65995E-06
Time after variat. SCF: 470.0
Time prior to 1st pass: 470.0
Resetting Diis
Total DFT energy = -531.963159258544
One electron energy = -1841.992697959047
Coulomb energy = 817.615646158279
Exchange-Corr. energy = -70.586315637024
Nuclear repulsion energy = 563.000208179248
Numeric. integr. density = 78.000037215654
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000712 -0.000244 0.000676
2 C -2.903517 2.545548 -0.393729 -0.002388 -0.001005 0.002078
3 O -1.681284 3.405420 -2.166360 0.003046 0.001171 -0.002717
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 556.4 date: Wed Apr 13 02:41:06 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66701E-06
Largest S eigenvalue : 6.66701E-06
Time after variat. SCF: 502.2
Time prior to 1st pass: 502.2
Resetting Diis
Total DFT energy = -531.963159858572
One electron energy = -1842.096157526316
Coulomb energy = 817.667038201776
Exchange-Corr. energy = -70.591066999695
Nuclear repulsion energy = 563.057026465663
Numeric. integr. density = 78.000038576868
Total iterative time = 24.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000692 0.000269 -0.000690
2 C -2.903517 2.545548 -0.393729 0.002364 0.000939 -0.002040
3 O -1.701284 3.405420 -2.166360 -0.002994 -0.001144 0.002687
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 590.0 date: Wed Apr 13 02:41:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65843E-06
Largest S eigenvalue : 6.65843E-06
Time after variat. SCF: 533.5
Time prior to 1st pass: 533.5
Resetting Diis
Total DFT energy = -531.963167321922
One electron energy = -1841.843178359858
Coulomb energy = 817.539294529229
Exchange-Corr. energy = -70.586848966490
Nuclear repulsion energy = 562.927565475196
Numeric. integr. density = 78.000037996713
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000200 0.000219 0.000039
2 C -2.903517 2.545548 -0.393729 -0.000940 -0.001699 0.001764
3 O -1.691284 3.415420 -2.166360 0.001190 0.001464 -0.002128
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 623.9 date: Wed Apr 13 02:42:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66849E-06
Largest S eigenvalue : 6.66849E-06
Time after variat. SCF: 565.0
Time prior to 1st pass: 565.0
Resetting Diis
Total DFT energy = -531.963167688745
One electron energy = -1842.244992999586
Coulomb energy = 817.743032214303
Exchange-Corr. energy = -70.590518136750
Nuclear repulsion energy = 563.129311233288
Numeric. integr. density = 78.000037844972
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000175 -0.000199 -0.000043
2 C -2.903517 2.545548 -0.393729 0.000912 0.001601 -0.001695
3 O -1.691284 3.395420 -2.166360 -0.001129 -0.001398 0.002059
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 658.3 date: Wed Apr 13 02:42:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66131E-06
Largest S eigenvalue : 6.66131E-06
Time after variat. SCF: 597.0
Time prior to 1st pass: 597.0
Resetting Diis
Total DFT energy = -531.963151968349
One electron energy = -1842.306856301186
Coulomb energy = 817.774353824048
Exchange-Corr. energy = -70.592304136242
Nuclear repulsion energy = 563.161654645032
Numeric. integr. density = 78.000038486596
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000546 0.000056 -0.000050
2 C -2.903517 2.545548 -0.393729 0.001975 0.001706 -0.004216
3 O -1.691284 3.405420 -2.156360 -0.002713 -0.002100 0.004601
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 691.9 date: Wed Apr 13 02:43:22 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66565E-06
Largest S eigenvalue : 6.66565E-06
Time after variat. SCF: 628.2
Time prior to 1st pass: 628.2
Resetting Diis
Total DFT energy = -531.963151374419
One electron energy = -1841.782382096231
Coulomb energy = 817.508514962828
Exchange-Corr. energy = -70.585097015898
Nuclear repulsion energy = 562.895812774882
Numeric. integr. density = 78.000037277036
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000568 -0.000034 0.000046
2 C -2.903517 2.545548 -0.393729 -0.001931 -0.001732 0.004209
3 O -1.691284 3.405420 -2.176360 0.002695 0.002086 -0.004590
4 C -1.729398 1.130151 1.816408 0.000000 0.000000 0.000000
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 725.4 date: Wed Apr 13 02:43:55 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.64122E-06
Largest S eigenvalue : 6.64122E-06
Time after variat. SCF: 659.5
Time prior to 1st pass: 659.5
Resetting Diis
Total DFT energy = -531.963149122439
One electron energy = -1842.134073017055
Coulomb energy = 817.687028167617
Exchange-Corr. energy = -70.588530670566
Nuclear repulsion energy = 563.072426397565
Numeric. integr. density = 78.000039044696
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000214 0.000231 -0.000321
2 C -2.903517 2.545548 -0.393729 -0.001200 0.000150 -0.000196
3 O -1.691284 3.405420 -2.166360 0.000194 -0.000093 0.000121
4 C -1.719398 1.130151 1.816408 0.004980 0.000102 -0.000301
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 750.3 date: Wed Apr 13 02:44:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68518E-06
Largest S eigenvalue : 6.68518E-06
Time after variat. SCF: 682.0
Time prior to 1st pass: 682.0
Resetting Diis
Total DFT energy = -531.963149742683
One electron energy = -1841.955253031156
Coulomb energy = 817.595898041359
Exchange-Corr. energy = -70.588768429707
Nuclear repulsion energy = 562.984973676822
Numeric. integr. density = 78.000036949367
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000201 -0.000212 0.000315
2 C -2.903517 2.545548 -0.393729 0.001140 -0.000246 0.000298
3 O -1.691284 3.405420 -2.166360 -0.000120 0.000152 -0.000215
4 C -1.739398 1.130151 1.816408 -0.004877 -0.000069 0.000337
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 775.6 date: Wed Apr 13 02:44:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67058E-06
Largest S eigenvalue : 6.67058E-06
Time after variat. SCF: 704.8
Time prior to 1st pass: 704.8
Resetting Diis
Total DFT energy = -531.963147959558
One electron energy = -1842.058732681179
Coulomb energy = 817.650642958804
Exchange-Corr. energy = -70.588895690829
Nuclear repulsion energy = 563.033837453646
Numeric. integr. density = 78.000037687323
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000111 0.000046 0.000067
2 C -2.903517 2.545548 -0.393729 0.000144 -0.001096 0.000262
3 O -1.691284 3.405420 -2.166360 0.000015 0.000106 0.000226
4 C -1.729398 1.140151 1.816408 0.000061 0.005231 0.000340
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 800.6 date: Wed Apr 13 02:45:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65659E-06
Largest S eigenvalue : 6.65659E-06
Time after variat. SCF: 727.3
Time prior to 1st pass: 727.3
Resetting Diis
Total DFT energy = -531.963147659261
One electron energy = -1842.029878835350
Coulomb energy = 817.631945372188
Exchange-Corr. energy = -70.588402082620
Nuclear repulsion energy = 563.023187886521
Numeric. integr. density = 78.000038157322
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000127 -0.000025 -0.000076
2 C -2.903517 2.545548 -0.393729 -0.000198 0.001001 -0.000150
3 O -1.691284 3.405420 -2.166360 0.000060 -0.000046 -0.000323
4 C -1.729398 1.120151 1.816408 -0.000091 -0.005323 -0.000329
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 825.6 date: Wed Apr 13 02:45:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66588E-06
Largest S eigenvalue : 6.66588E-06
Time after variat. SCF: 749.8
Time prior to 1st pass: 749.8
Resetting Diis
Total DFT energy = -531.963148659557
One electron energy = -1841.911236922474
Coulomb energy = 817.574665569411
Exchange-Corr. energy = -70.588606060192
Nuclear repulsion energy = 562.962028753698
Numeric. integr. density = 78.000036183205
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000111 0.000062 0.000027
2 C -2.903517 2.545548 -0.393729 -0.000323 0.000204 -0.001211
3 O -1.691284 3.405420 -2.166360 0.000050 0.000326 -0.000346
4 C -1.729398 1.130151 1.826408 -0.000340 0.000379 0.005086
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 852.0 date: Wed Apr 13 02:46:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66121E-06
Largest S eigenvalue : 6.66121E-06
Time after variat. SCF: 773.7
Time prior to 1st pass: 773.7
Resetting Diis
Total DFT energy = -531.963149013019
One electron energy = -1842.177676224950
Coulomb energy = 817.708101781105
Exchange-Corr. energy = -70.588699189953
Nuclear repulsion energy = 563.095124620779
Numeric. integr. density = 78.000039718784
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000092 -0.000041 -0.000035
2 C -2.903517 2.545548 -0.393729 0.000285 -0.000318 0.001338
3 O -1.691284 3.405420 -2.166360 0.000026 -0.000270 0.000249
4 C -1.729398 1.130151 1.806408 0.000302 -0.000295 -0.005023
5 C 1.154320 1.316767 2.066592 0.000000 0.000000 0.000000
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 877.0 date: Wed Apr 13 02:46:27 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66968E-06
Largest S eigenvalue : 6.66968E-06
Time after variat. SCF: 796.2
Time prior to 1st pass: 796.2
Resetting Diis
Total DFT energy = -531.963151710686
One electron energy = -1841.976901732015
Coulomb energy = 817.606381109433
Exchange-Corr. energy = -70.588622281544
Nuclear repulsion energy = 562.995991193440
Numeric. integr. density = 78.000038663596
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000002 0.000005 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000154 0.000004 -0.000076
3 O -1.691284 3.405420 -2.166360 0.000035 0.000001 0.000011
4 C -1.729398 1.130151 1.816408 -0.001664 -0.000096 -0.000027
5 C 1.164320 1.316767 2.066592 0.004488 0.000268 0.000202
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 902.9 date: Wed Apr 13 02:46:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65582E-06
Largest S eigenvalue : 6.65582E-06
Time after variat. SCF: 819.5
Time prior to 1st pass: 819.5
Resetting Diis
Total DFT energy = -531.963151162019
One electron energy = -1842.112289138161
Coulomb energy = 817.676461801407
Exchange-Corr. energy = -70.588673683140
Nuclear repulsion energy = 563.061349857875
Numeric. integr. density = 78.000037198009
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000014 0.000016 -0.000002
2 C -2.903517 2.545548 -0.393729 0.000097 -0.000095 0.000173
3 O -1.691284 3.405420 -2.166360 0.000040 0.000055 -0.000101
4 C -1.729398 1.130151 1.816408 0.001752 0.000118 0.000058
5 C 1.144320 1.316767 2.066592 -0.004591 -0.000307 -0.000225
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 930.3 date: Wed Apr 13 02:47:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70011E-06
Largest S eigenvalue : 6.70011E-06
Time after variat. SCF: 844.4
Time prior to 1st pass: 844.4
Resetting Diis
Total DFT energy = -531.963146208657
One electron energy = -1841.938537711675
Coulomb energy = 817.587171189690
Exchange-Corr. energy = -70.588354932387
Nuclear repulsion energy = 562.976575245714
Numeric. integr. density = 78.000037007467
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000002 -0.000001 0.000036
2 C -2.903517 2.545548 -0.393729 0.000155 -0.000026 0.000013
3 O -1.691284 3.405420 -2.166360 0.000023 0.000020 -0.000053
4 C -1.729398 1.130151 1.816408 -0.000094 -0.000801 0.000000
5 C 1.154320 1.326767 2.066592 0.000300 0.005637 -0.000583
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 956.2 date: Wed Apr 13 02:47:46 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.62670E-06
Largest S eigenvalue : 6.62670E-06
Time after variat. SCF: 867.7
Time prior to 1st pass: 867.7
Resetting Diis
Total DFT energy = -531.963145951412
One electron energy = -1842.150326540160
Coulomb energy = 817.695572115073
Exchange-Corr. energy = -70.588944405447
Nuclear repulsion energy = 563.080552879121
Numeric. integr. density = 78.000038608048
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000020 0.000022 -0.000044
2 C -2.903517 2.545548 -0.393729 -0.000213 -0.000065 0.000084
3 O -1.691284 3.405420 -2.166360 0.000053 0.000036 -0.000038
4 C -1.729398 1.130151 1.816408 0.000105 0.000816 0.000026
5 C 1.154320 1.306767 2.066592 -0.000268 -0.005577 0.000547
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 982.2 date: Wed Apr 13 02:48:12 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72153E-06
Largest S eigenvalue : 6.72153E-06
Time after variat. SCF: 891.1
Time prior to 1st pass: 891.1
Resetting Diis
Total DFT energy = -531.963147415847
One electron energy = -1841.900671307569
Coulomb energy = 817.568290213071
Exchange-Corr. energy = -70.588441104114
Nuclear repulsion energy = 562.957674782764
Numeric. integr. density = 78.000038919115
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000039 0.000050 -0.000043
2 C -2.903517 2.545548 -0.393729 -0.000286 -0.000097 0.000022
3 O -1.691284 3.405420 -2.166360 0.000033 0.000012 -0.000022
4 C -1.729398 1.130151 1.816408 -0.000071 0.000012 -0.000800
5 C 1.154320 1.316767 2.076592 0.000221 -0.000606 0.005436
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 1008.0 date: Wed Apr 13 02:48:38 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.60521E-06
Largest S eigenvalue : 6.60521E-06
Time after variat. SCF: 914.5
Time prior to 1st pass: 914.5
Resetting Diis
Total DFT energy = -531.963147266072
One electron energy = -1842.188195210793
Coulomb energy = 817.714472410094
Exchange-Corr. energy = -70.588859297983
Nuclear repulsion energy = 563.099434832610
Numeric. integr. density = 78.000036921388
Total iterative time = 14.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000024 -0.000028 0.000035
2 C -2.903517 2.545548 -0.393729 0.000225 0.000003 0.000079
3 O -1.691284 3.405420 -2.166360 0.000045 0.000045 -0.000071
4 C -1.729398 1.130151 1.816408 0.000083 0.000009 0.000822
5 C 1.154320 1.316767 2.056592 -0.000203 0.000524 -0.005350
6 C 2.758890 -0.378655 0.322853 0.000000 0.000000 0.000000
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 1034.0 date: Wed Apr 13 02:49:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66177E-06
Largest S eigenvalue : 6.66177E-06
Time after variat. SCF: 937.9
Time prior to 1st pass: 937.9
Resetting Diis
Total DFT energy = -531.963146780302
One electron energy = -1841.901903611523
Coulomb energy = 817.571124938813
Exchange-Corr. energy = -70.588800200575
Nuclear repulsion energy = 562.956432092984
Numeric. integr. density = 78.000036291325
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000008 0.000008 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000048 -0.000041 0.000058
3 O -1.691284 3.405420 -2.166360 0.000043 0.000032 -0.000041
4 C -1.729398 1.130151 1.816408 -0.000184 0.000188 0.000213
5 C 1.154320 1.316767 2.066592 -0.001028 0.000298 0.000240
6 C 2.768890 -0.378655 0.322853 0.005518 -0.000024 0.000452
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 1060.5 date: Wed Apr 13 02:49:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66540E-06
Largest S eigenvalue : 6.66540E-06
Time after variat. SCF: 961.7
Time prior to 1st pass: 961.7
Resetting Diis
Total DFT energy = -531.963146433689
One electron energy = -1842.186656772314
Coulomb energy = 817.711484593463
Exchange-Corr. energy = -70.588504301217
Nuclear repulsion energy = 563.100530046380
Numeric. integr. density = 78.000039464884
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000008 0.000013 -0.000002
2 C -2.903517 2.545548 -0.393729 -0.000011 -0.000052 0.000041
3 O -1.691284 3.405420 -2.166360 0.000031 0.000026 -0.000054
4 C -1.729398 1.130151 1.816408 0.000201 -0.000170 -0.000188
5 C 1.154320 1.316767 2.066592 0.001015 -0.000335 -0.000246
6 C 2.748890 -0.378655 0.322853 -0.005442 -0.000010 -0.000450
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 1087.1 date: Wed Apr 13 02:49:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.63893E-06
Largest S eigenvalue : 6.63893E-06
Time after variat. SCF: 985.7
Time prior to 1st pass: 985.7
Resetting Diis
Total DFT energy = -531.963152258074
One electron energy = -1842.010225134525
Coulomb energy = 817.622683616891
Exchange-Corr. energy = -70.587804330596
Nuclear repulsion energy = 563.012193590156
Numeric. integr. density = 78.000038782522
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000024 0.000010 0.000000
2 C -2.903517 2.545548 -0.393729 0.000006 -0.000036 0.000017
3 O -1.691284 3.405420 -2.166360 0.000017 0.000033 -0.000039
4 C -1.729398 1.130151 1.816408 0.000026 0.000019 0.000050
5 C 1.154320 1.316767 2.066592 0.000253 -0.001117 -0.000217
6 C 2.758890 -0.368655 0.322853 -0.000029 0.004245 -0.000026
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 1113.6 date: Wed Apr 13 02:50:24 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68743E-06
Largest S eigenvalue : 6.68743E-06
Time after variat. SCF: 1009.7
Time prior to 1st pass: 1009.7
Resetting Diis
Total DFT energy = -531.963151823163
One electron energy = -1842.078923653172
Coulomb energy = 817.660173899108
Exchange-Corr. energy = -70.589514266894
Nuclear repulsion energy = 563.045112197794
Numeric. integr. density = 78.000036747233
Total iterative time = 14.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000006 0.000011 -0.000008
2 C -2.903517 2.545548 -0.393729 -0.000059 -0.000054 0.000079
3 O -1.691284 3.405420 -2.166360 0.000055 0.000024 -0.000054
4 C -1.729398 1.130151 1.816408 -0.000011 -0.000002 -0.000023
5 C 1.154320 1.316767 2.066592 -0.000259 0.001081 0.000210
6 C 2.758890 -0.388655 0.322853 -0.000026 -0.004348 -0.000019
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 1140.4 date: Wed Apr 13 02:50:51 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.61715E-06
Largest S eigenvalue : 6.61715E-06
Time after variat. SCF: 1033.8
Time prior to 1st pass: 1033.8
Resetting Diis
Total DFT energy = -531.963148764353
One electron energy = -1842.002948873270
Coulomb energy = 817.622588320234
Exchange-Corr. energy = -70.588960973071
Nuclear repulsion energy = 563.006172761753
Numeric. integr. density = 78.000042011964
Total iterative time = 14.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000006 0.000019 -0.000020
2 C -2.903517 2.545548 -0.393729 -0.000046 -0.000069 0.000110
3 O -1.691284 3.405420 -2.166360 0.000082 0.000020 -0.000088
4 C -1.729398 1.130151 1.816408 0.000022 0.000061 0.000056
5 C 1.154320 1.316767 2.066592 0.000233 -0.000297 -0.000996
6 C 2.758890 -0.378655 0.332853 0.000452 -0.000008 0.004850
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 1167.0 date: Wed Apr 13 02:51:17 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70953E-06
Largest S eigenvalue : 6.70953E-06
Time after variat. SCF: 1057.9
Time prior to 1st pass: 1057.9
Resetting Diis
Total DFT energy = -531.963148142352
One electron energy = -1842.086080328125
Coulomb energy = 817.660143707732
Exchange-Corr. energy = -70.588349623948
Nuclear repulsion energy = 563.051138101990
Numeric. integr. density = 78.000033623162
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000012 0.000003 0.000012
2 C -2.903517 2.545548 -0.393729 -0.000008 -0.000022 -0.000014
3 O -1.691284 3.405420 -2.166360 -0.000010 0.000037 -0.000005
4 C -1.729398 1.130151 1.816408 -0.000006 -0.000043 -0.000030
5 C 1.154320 1.316767 2.066592 -0.000240 0.000256 0.000991
6 C 2.758890 -0.378655 0.312853 -0.000462 -0.000002 -0.004970
7 H 4.676564 -0.361198 1.084992 0.000000 0.000000 0.000000
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 1193.7 date: Wed Apr 13 02:51:44 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66578E-06
Largest S eigenvalue : 6.66578E-06
Time after variat. SCF: 1081.9
Time prior to 1st pass: 1081.9
Resetting Diis
Total DFT energy = -531.963159354751
One electron energy = -1841.992729745262
Coulomb energy = 817.617119985821
Exchange-Corr. energy = -70.586884752931
Nuclear repulsion energy = 562.999335157622
Numeric. integr. density = 78.000038049700
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000007 0.000011 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000035 -0.000053 0.000063
3 O -1.691284 3.405420 -2.166360 0.000041 0.000034 -0.000057
4 C -1.729398 1.130151 1.816408 0.000006 0.000040 0.000043
5 C 1.154320 1.316767 2.066592 -0.000199 -0.000013 -0.000030
6 C 2.758890 -0.378655 0.322853 -0.002668 -0.000067 -0.000895
7 H 4.686564 -0.361198 1.084992 0.002873 0.000056 0.000893
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 1220.4 date: Wed Apr 13 02:52:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66118E-06
Largest S eigenvalue : 6.66118E-06
Time after variat. SCF: 1106.0
Time prior to 1st pass: 1106.0
Resetting Diis
Total DFT energy = -531.963158839828
One electron energy = -1842.096577175961
Coulomb energy = 817.665860377730
Exchange-Corr. energy = -70.590428102424
Nuclear repulsion energy = 563.057986060827
Numeric. integr. density = 78.000037784155
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000010 0.000010 -0.000002
2 C -2.903517 2.545548 -0.393729 -0.000019 -0.000039 0.000034
3 O -1.691284 3.405420 -2.166360 0.000031 0.000023 -0.000036
4 C -1.729398 1.130151 1.816408 0.000010 -0.000022 -0.000018
5 C 1.154320 1.316767 2.066592 0.000184 -0.000017 0.000034
6 C 2.758890 -0.378655 0.322853 0.002742 0.000020 0.000882
7 H 4.666564 -0.361198 1.084992 -0.002967 -0.000075 -0.000938
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 1247.2 date: Wed Apr 13 02:52:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67368E-06
Largest S eigenvalue : 6.67368E-06
Time after variat. SCF: 1130.1
Time prior to 1st pass: 1130.1
Resetting Diis
Total DFT energy = -531.963172065994
One electron energy = -1842.040395824613
Coulomb energy = 817.639573971079
Exchange-Corr. energy = -70.588610279582
Nuclear repulsion energy = 563.026260067121
Numeric. integr. density = 78.000037798099
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000008 0.000010 -0.000002
2 C -2.903517 2.545548 -0.393729 -0.000026 -0.000043 0.000042
3 O -1.691284 3.405420 -2.166360 0.000036 0.000027 -0.000046
4 C -1.729398 1.130151 1.816408 0.000019 -0.000013 -0.000012
5 C 1.154320 1.316767 2.066592 0.000202 -0.000008 0.000057
6 C 2.758890 -0.378655 0.322853 -0.000145 -0.000490 -0.000066
7 H 4.676564 -0.351198 1.084992 0.000066 0.000525 -0.000003
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 1273.9 date: Wed Apr 13 02:53:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65340E-06
Largest S eigenvalue : 6.65340E-06
Time after variat. SCF: 1154.1
Time prior to 1st pass: 1154.1
Resetting Diis
Total DFT energy = -531.963171866617
One electron energy = -1842.048616776043
Coulomb energy = 817.643270936972
Exchange-Corr. energy = -70.588680976996
Nuclear repulsion energy = 563.030854949450
Numeric. integr. density = 78.000038028260
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000009 0.000011 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000029 -0.000049 0.000057
3 O -1.691284 3.405420 -2.166360 0.000037 0.000030 -0.000048
4 C -1.729398 1.130151 1.816408 -0.000004 0.000030 0.000037
5 C 1.154320 1.316767 2.066592 -0.000223 -0.000018 -0.000050
6 C 2.758890 -0.378655 0.322853 0.000126 0.000441 0.000004
7 H 4.676564 -0.371198 1.084992 -0.000068 -0.000541 0.000002
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 1300.8 date: Wed Apr 13 02:53:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65990E-06
Largest S eigenvalue : 6.65990E-06
Time after variat. SCF: 1178.3
Time prior to 1st pass: 1178.3
Resetting Diis
Total DFT energy = -531.963169612525
One electron energy = -1842.026516931760
Coulomb energy = 817.632951666900
Exchange-Corr. energy = -70.587896803749
Nuclear repulsion energy = 563.018292456084
Numeric. integr. density = 78.000037604087
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000009 0.000008 0.000000
2 C -2.903517 2.545548 -0.393729 -0.000023 -0.000041 0.000037
3 O -1.691284 3.405420 -2.166360 0.000030 0.000029 -0.000038
4 C -1.729398 1.130151 1.816408 0.000023 -0.000016 0.000000
5 C 1.154320 1.316767 2.066592 0.000188 -0.000016 0.000043
6 C 2.758890 -0.378655 0.322853 -0.000827 -0.000019 -0.000798
7 H 4.676564 -0.361198 1.094992 0.000903 -0.000011 0.000974
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 1327.5 date: Wed Apr 13 02:53:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66707E-06
Largest S eigenvalue : 6.66707E-06
Time after variat. SCF: 1202.5
Time prior to 1st pass: 1202.5
Resetting Diis
Total DFT energy = -531.963169588591
One electron energy = -1842.062530490620
Coulomb energy = 817.649908943356
Exchange-Corr. energy = -70.589398135841
Nuclear repulsion energy = 563.038850094515
Numeric. integr. density = 78.000038161427
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000008 0.000013 -0.000008
2 C -2.903517 2.545548 -0.393729 -0.000031 -0.000052 0.000060
3 O -1.691284 3.405420 -2.166360 0.000043 0.000028 -0.000055
4 C -1.729398 1.130151 1.816408 -0.000007 0.000034 0.000025
5 C 1.154320 1.316767 2.066592 -0.000206 -0.000013 -0.000040
6 C 2.758890 -0.378655 0.322853 0.000825 -0.000027 0.000739
7 H 4.676564 -0.361198 1.074992 -0.000924 -0.000006 -0.000977
8 C 1.920725 -3.166648 0.536139 0.000000 0.000000 0.000000
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 1354.4 date: Wed Apr 13 02:54:24 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66065E-06
Largest S eigenvalue : 6.66065E-06
Time after variat. SCF: 1226.7
Time prior to 1st pass: 1226.7
Resetting Diis
Total DFT energy = -531.963161140847
One electron energy = -1841.994418174133
Coulomb energy = 817.619279433430
Exchange-Corr. energy = -70.588782843475
Nuclear repulsion energy = 563.000760443330
Numeric. integr. density = 78.000039803050
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000020 0.000010 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000010 -0.000036 0.000028
3 O -1.691284 3.405420 -2.166360 0.000022 0.000020 -0.000031
4 C -1.729398 1.130151 1.816408 0.000026 0.000035 0.000013
5 C 1.154320 1.316767 2.066592 0.000089 0.000176 -0.000047
6 C 2.758890 -0.378655 0.322853 -0.000987 -0.000150 -0.000011
7 H 4.676564 -0.361198 1.084992 -0.000128 -0.000353 -0.000015
8 C 1.930725 -3.166648 0.536139 0.002687 0.001043 -0.000689
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 1381.4 date: Wed Apr 13 02:54:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66630E-06
Largest S eigenvalue : 6.66630E-06
Time after variat. SCF: 1251.0
Time prior to 1st pass: 1251.0
Resetting Diis
Total DFT energy = -531.963160031286
One electron energy = -1842.093184381986
Coulomb energy = 817.662965527705
Exchange-Corr. energy = -70.588534586595
Nuclear repulsion energy = 563.055593409590
Numeric. integr. density = 78.000036019429
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000001 0.000011 -0.000005
2 C -2.903517 2.545548 -0.393729 -0.000043 -0.000055 0.000067
3 O -1.691284 3.405420 -2.166360 0.000049 0.000037 -0.000061
4 C -1.729398 1.130151 1.816408 -0.000010 -0.000016 0.000012
5 C 1.154320 1.316767 2.066592 -0.000107 -0.000203 0.000052
6 C 2.758890 -0.378655 0.322853 0.000980 0.000091 -0.000043
7 H 4.676564 -0.361198 1.084992 0.000114 0.000334 0.000009
8 C 1.910725 -3.166648 0.536139 -0.002771 -0.001225 0.001481
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 1409.4 date: Wed Apr 13 02:55:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.63157E-06
Largest S eigenvalue : 6.63157E-06
Time after variat. SCF: 1276.4
Time prior to 1st pass: 1276.4
Resetting Diis
Total DFT energy = -531.963145783123
One electron energy = -1842.095151598694
Coulomb energy = 817.664472133832
Exchange-Corr. energy = -70.587158723386
Nuclear repulsion energy = 563.054692405125
Numeric. integr. density = 78.000037316197
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000032 0.000015 -0.000011
2 C -2.903517 2.545548 -0.393729 0.000002 -0.000057 0.000052
3 O -1.691284 3.405420 -2.166360 0.000018 0.000032 -0.000046
4 C -1.729398 1.130151 1.816408 0.000014 0.000022 0.000034
5 C 1.154320 1.316767 2.066592 -0.000006 -0.000290 -0.000126
6 C 2.758890 -0.378655 0.322853 -0.000150 -0.001390 0.000034
7 H 4.676564 -0.361198 1.084992 -0.000023 -0.000019 -0.000025
8 C 1.920725 -3.156648 0.536139 0.001067 0.005816 -0.001345
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 1446.3 date: Wed Apr 13 02:55:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69487E-06
Largest S eigenvalue : 6.69487E-06
Time after variat. SCF: 1310.6
Time prior to 1st pass: 1310.6
Resetting Diis
Total DFT energy = -531.963144731748
One electron energy = -1841.993757809634
Coulomb energy = 817.618231883144
Exchange-Corr. energy = -70.590215963168
Nuclear repulsion energy = 563.002597157910
Numeric. integr. density = 78.000038472233
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000009 0.000007 0.000004
2 C -2.903517 2.545548 -0.393729 -0.000043 -0.000032 0.000036
3 O -1.691284 3.405420 -2.166360 0.000050 0.000022 -0.000042
4 C -1.729398 1.130151 1.816408 0.000002 -0.000004 -0.000009
5 C 1.154320 1.316767 2.066592 -0.000012 0.000256 0.000128
6 C 2.758890 -0.378655 0.322853 0.000124 0.001285 -0.000084
7 H 4.676564 -0.361198 1.084992 0.000010 0.000001 0.000019
8 C 1.920725 -3.176648 0.536139 -0.001164 -0.005954 0.002162
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 1483.7 date: Wed Apr 13 02:56:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67391E-06
Largest S eigenvalue : 6.67391E-06
Time after variat. SCF: 1345.3
Time prior to 1st pass: 1345.3
Resetting Diis
Total DFT energy = -531.963125133668
One electron energy = -1842.044432974924
Coulomb energy = 817.643159758991
Exchange-Corr. energy = -70.589876915798
Nuclear repulsion energy = 563.028024998063
Numeric. integr. density = 78.000037498658
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000008 0.000013 -0.000017
2 C -2.903517 2.545548 -0.393729 -0.000034 -0.000053 0.000102
3 O -1.691284 3.405420 -2.166360 0.000055 0.000031 -0.000086
4 C -1.729398 1.130151 1.816408 -0.000003 0.000022 -0.000001
5 C 1.154320 1.316767 2.066592 -0.000082 -0.000191 0.000033
6 C 2.758890 -0.378655 0.322853 -0.000064 -0.000198 -0.000717
7 H 4.676564 -0.361198 1.084992 -0.000053 -0.000122 -0.000001
8 C 1.920725 -3.166648 0.546139 -0.001088 -0.001927 0.009516
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 1520.6 date: Wed Apr 13 02:57:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65307E-06
Largest S eigenvalue : 6.65307E-06
Time after variat. SCF: 1379.5
Time prior to 1st pass: 1379.5
Resetting Diis
Total DFT energy = -531.963133394335
One electron energy = -1842.045595179280
Coulomb energy = 817.640122290089
Exchange-Corr. energy = -70.587570882110
Nuclear repulsion energy = 563.029910376966
Numeric. integr. density = 78.000038367579
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000014 0.000009 0.000010
2 C -2.903517 2.545548 -0.393729 -0.000007 -0.000036 -0.000014
3 O -1.691284 3.405420 -2.166360 0.000014 0.000025 -0.000003
4 C -1.729398 1.130151 1.816408 0.000019 -0.000005 0.000026
5 C 1.154320 1.316767 2.066592 0.000064 0.000164 -0.000027
6 C 2.758890 -0.378655 0.322853 0.000056 0.000149 0.000660
7 H 4.676564 -0.361198 1.084992 0.000042 0.000105 -0.000004
8 C 1.920725 -3.166648 0.526139 0.000936 0.001569 -0.008653
9 O 1.484057 -4.186468 2.525087 0.000000 0.000000 0.000000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 1557.5 date: Wed Apr 13 02:57:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65975E-06
Largest S eigenvalue : 6.65975E-06
Time after variat. SCF: 1413.8
Time prior to 1st pass: 1413.8
Resetting Diis
Total DFT energy = -531.963170470294
One electron energy = -1842.061249326355
Coulomb energy = 817.648081394453
Exchange-Corr. energy = -70.589193728112
Nuclear repulsion energy = 563.039191189719
Numeric. integr. density = 78.000037657476
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000003 0.000012 -0.000008
2 C -2.903517 2.545548 -0.393729 -0.000036 -0.000054 0.000080
3 O -1.691284 3.405420 -2.166360 0.000050 0.000036 -0.000069
4 C -1.729398 1.130151 1.816408 -0.000011 0.000006 0.000006
5 C 1.154320 1.316767 2.066592 -0.000031 -0.000030 0.000022
6 C 2.758890 -0.378655 0.322853 0.000147 -0.000115 0.000090
7 H 4.676564 -0.361198 1.084992 0.000019 0.000031 0.000001
8 C 1.920725 -3.166648 0.536139 -0.001085 -0.000804 0.001523
9 O 1.494057 -4.186468 2.525087 0.000705 0.000928 -0.001554
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 1584.6 date: Wed Apr 13 02:58:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66724E-06
Largest S eigenvalue : 6.66724E-06
Time after variat. SCF: 1438.2
Time prior to 1st pass: 1438.2
Resetting Diis
Total DFT energy = -531.963171820040
One electron energy = -1842.026819940429
Coulomb energy = 817.634304221359
Exchange-Corr. energy = -70.588112704419
Nuclear repulsion energy = 563.017456603448
Numeric. integr. density = 78.000038133766
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000014 0.000009 -0.000000
2 C -2.903517 2.545548 -0.393729 -0.000020 -0.000038 0.000017
3 O -1.691284 3.405420 -2.166360 0.000023 0.000022 -0.000024
4 C -1.729398 1.130151 1.816408 0.000027 0.000013 0.000020
5 C 1.154320 1.316767 2.066592 0.000012 0.000002 -0.000016
6 C 2.758890 -0.378655 0.322853 -0.000154 0.000067 -0.000147
7 H 4.676564 -0.361198 1.084992 -0.000030 -0.000048 -0.000006
8 C 1.920725 -3.166648 0.536139 0.000997 0.000609 -0.000744
9 O 1.474057 -4.186468 2.525087 -0.000609 -0.000656 0.001031
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 1611.7 date: Wed Apr 13 02:58:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65874E-06
Largest S eigenvalue : 6.65874E-06
Time after variat. SCF: 1462.6
Time prior to 1st pass: 1462.6
Resetting Diis
Total DFT energy = -531.963161227054
One electron energy = -1842.286474493648
Coulomb energy = 817.765186087210
Exchange-Corr. energy = -70.591003477052
Nuclear repulsion energy = 563.149130656436
Numeric. integr. density = 78.000038100553
Total iterative time = 24.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000003 0.000009 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000040 -0.000045 0.000049
3 O -1.691284 3.405420 -2.166360 0.000049 0.000025 -0.000050
4 C -1.729398 1.130151 1.816408 0.000007 0.000006 0.000009
5 C 1.154320 1.316767 2.066592 -0.000021 -0.000002 0.000016
6 C 2.758890 -0.378655 0.322853 -0.000105 -0.000128 0.000296
7 H 4.676564 -0.361198 1.084992 -0.000014 -0.000021 0.000004
8 C 1.920725 -3.166648 0.536139 -0.000734 -0.002637 0.002913
9 O 1.484057 -4.176468 2.525087 0.000837 0.002547 -0.003135
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 1649.8 date: Wed Apr 13 02:59:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66811E-06
Largest S eigenvalue : 6.66811E-06
Time after variat. SCF: 1498.0
Time prior to 1st pass: 1498.0
Resetting Diis
Total DFT energy = -531.963164084241
One electron energy = -1841.802122222807
Coulomb energy = 817.517334123036
Exchange-Corr. energy = -70.586364784934
Nuclear repulsion energy = 562.907988800463
Numeric. integr. density = 78.000037728247
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000026 0.000013 -0.000004
2 C -2.903517 2.545548 -0.393729 0.000000 -0.000045 0.000039
3 O -1.691284 3.405420 -2.166360 0.000019 0.000030 -0.000038
4 C -1.729398 1.130151 1.816408 0.000009 0.000012 0.000016
5 C 1.154320 1.316767 2.066592 0.000003 -0.000025 -0.000011
6 C 2.758890 -0.378655 0.322853 0.000094 0.000074 -0.000348
7 H 4.676564 -0.361198 1.084992 0.000002 0.000003 -0.000009
8 C 1.920725 -3.166648 0.536139 0.000623 0.002436 -0.002069
9 O 1.484057 -4.196468 2.525087 -0.000713 -0.002259 0.002544
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 1686.7 date: Wed Apr 13 02:59:57 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66069E-06
Largest S eigenvalue : 6.66069E-06
Time after variat. SCF: 1532.3
Time prior to 1st pass: 1532.3
Resetting Diis
Total DFT energy = -531.963144609313
One electron energy = -1841.743923974488
Coulomb energy = 817.487121598993
Exchange-Corr. energy = -70.584264900257
Nuclear repulsion energy = 562.877922666439
Numeric. integr. density = 78.000037360729
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000018 0.000010 0.000004
2 C -2.903517 2.545548 -0.393729 -0.000007 -0.000037 0.000011
3 O -1.691284 3.405420 -2.166360 0.000017 0.000027 -0.000019
4 C -1.729398 1.130151 1.816408 0.000012 0.000001 0.000026
5 C 1.154320 1.316767 2.066592 0.000004 -0.000035 -0.000026
6 C 2.758890 -0.378655 0.322853 0.000064 0.000122 -0.000113
7 H 4.676564 -0.361198 1.084992 0.000002 0.000002 -0.000005
8 C 1.920725 -3.166648 0.536139 0.001002 0.002463 -0.004953
9 O 1.484057 -4.186468 2.535087 -0.001184 -0.002637 0.006269
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 1723.7 date: Wed Apr 13 03:00:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66627E-06
Largest S eigenvalue : 6.66627E-06
Time after variat. SCF: 1566.5
Time prior to 1st pass: 1566.5
Resetting Diis
Total DFT energy = -531.963138359612
One electron energy = -1842.345977175990
Coulomb energy = 817.796106575887
Exchange-Corr. energy = -70.593156629757
Nuclear repulsion energy = 563.179888870248
Numeric. integr. density = 78.000038468356
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000004 0.000011 -0.000011
2 C -2.903517 2.545548 -0.393729 -0.000034 -0.000051 0.000076
3 O -1.691284 3.405420 -2.166360 0.000052 0.000028 -0.000069
4 C -1.729398 1.130151 1.816408 0.000004 0.000016 -0.000001
5 C 1.154320 1.316767 2.066592 -0.000023 0.000008 0.000031
6 C 2.758890 -0.378655 0.322853 -0.000073 -0.000174 0.000058
7 H 4.676564 -0.361198 1.084992 -0.000015 -0.000020 -0.000001
8 C 1.920725 -3.166648 0.536139 -0.001149 -0.002771 0.005927
9 O 1.484057 -4.186468 2.515087 0.001347 0.003032 -0.007000
10 O 1.746854 -4.339264 -1.689841 0.000000 0.000000 0.000000
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 1760.7 date: Wed Apr 13 03:01:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67353E-06
Largest S eigenvalue : 6.67353E-06
Time after variat. SCF: 1600.9
Time prior to 1st pass: 1600.9
Resetting Diis
Total DFT energy = -531.963170510063
One electron energy = -1842.043224239866
Coulomb energy = 817.638647565891
Exchange-Corr. energy = -70.588946058118
Nuclear repulsion energy = 563.030352222030
Numeric. integr. density = 78.000038069467
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000003 0.000012 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000034 -0.000050 0.000047
3 O -1.691284 3.405420 -2.166360 0.000045 0.000031 -0.000048
4 C -1.729398 1.130151 1.816408 0.000003 0.000013 0.000015
5 C 1.154320 1.316767 2.066592 -0.000044 -0.000046 0.000015
6 C 2.758890 -0.378655 0.322853 0.000208 -0.000155 -0.000102
7 H 4.676564 -0.361198 1.084992 -0.000002 0.000028 0.000001
8 C 1.920725 -3.166648 0.536139 -0.000701 -0.000371 0.000287
9 O 1.484057 -4.186468 2.525087 0.000209 0.000197 -0.000124
10 O 1.756854 -4.339264 -1.689841 0.000709 0.001065 -0.000501
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 1788.1 date: Wed Apr 13 03:01:38 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65350E-06
Largest S eigenvalue : 6.65350E-06
Time after variat. SCF: 1625.6
Time prior to 1st pass: 1625.6
Resetting Diis
Total DFT energy = -531.963170354927
One electron energy = -1842.044877360933
Coulomb energy = 817.643823178681
Exchange-Corr. energy = -70.588361425266
Nuclear repulsion energy = 563.026245252592
Numeric. integr. density = 78.000037738554
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000017 0.000009 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000013 -0.000043 0.000046
3 O -1.691284 3.405420 -2.166360 0.000026 0.000026 -0.000043
4 C -1.729398 1.130151 1.816408 0.000013 0.000004 0.000009
5 C 1.154320 1.316767 2.066592 0.000026 0.000019 -0.000010
6 C 2.758890 -0.378655 0.322853 -0.000216 0.000106 0.000047
7 H 4.676564 -0.361198 1.084992 -0.000009 -0.000045 -0.000006
8 C 1.920725 -3.166648 0.536139 0.000603 0.000176 0.000524
9 O 1.484057 -4.186468 2.525087 -0.000098 0.000087 -0.000422
10 O 1.736854 -4.339264 -1.689841 -0.000736 -0.001122 0.000363
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 1815.3 date: Wed Apr 13 03:02:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65295E-06
Largest S eigenvalue : 6.65295E-06
Time after variat. SCF: 1650.1
Time prior to 1st pass: 1650.1
Resetting Diis
Total DFT energy = -531.963152974904
One electron energy = -1842.316787860103
Coulomb energy = 817.778726094506
Exchange-Corr. energy = -70.591895720296
Nuclear repulsion energy = 563.166804510989
Numeric. integr. density = 78.000038585382
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000003 0.000010 -0.000001
2 C -2.903517 2.545548 -0.393729 -0.000037 -0.000045 0.000045
3 O -1.691284 3.405420 -2.166360 0.000051 0.000025 -0.000046
4 C -1.729398 1.130151 1.816408 0.000004 0.000004 0.000012
5 C 1.154320 1.316767 2.066592 -0.000045 -0.000048 0.000017
6 C 2.758890 -0.378655 0.322853 -0.000102 -0.000244 -0.000328
7 H 4.676564 -0.361198 1.084992 -0.000022 -0.000053 -0.000011
8 C 1.920725 -3.166648 0.536139 -0.000369 -0.001988 -0.000211
9 O 1.484057 -4.186468 2.525087 0.000115 0.000534 -0.000137
10 O 1.746854 -4.329264 -1.689841 0.001098 0.004325 -0.000674
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 1852.5 date: Wed Apr 13 03:02:43 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67399E-06
Largest S eigenvalue : 6.67399E-06
Time after variat. SCF: 1684.4
Time prior to 1st pass: 1684.4
Resetting Diis
Total DFT energy = -531.963153186629
One electron energy = -1841.772122392997
Coulomb energy = 817.503969248300
Exchange-Corr. energy = -70.585478487339
Nuclear repulsion energy = 562.890478445408
Numeric. integr. density = 78.000037218219
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000026 0.000012 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000002 -0.000045 0.000043
3 O -1.691284 3.405420 -2.166360 0.000017 0.000029 -0.000042
4 C -1.729398 1.130151 1.816408 0.000013 0.000011 0.000013
5 C 1.154320 1.316767 2.066592 0.000026 0.000021 -0.000013
6 C 2.758890 -0.378655 0.322853 0.000090 0.000189 0.000269
7 H 4.676564 -0.361198 1.084992 0.000010 0.000036 0.000005
8 C 1.920725 -3.166648 0.536139 0.000263 0.001780 0.000991
9 O 1.484057 -4.186468 2.525087 -0.000002 -0.000250 -0.000407
10 O 1.746854 -4.349264 -1.689841 -0.001079 -0.004313 0.000508
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 1889.5 date: Wed Apr 13 03:03:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66535E-06
Largest S eigenvalue : 6.66535E-06
Time after variat. SCF: 1718.6
Time prior to 1st pass: 1718.6
Resetting Diis
Total DFT energy = -531.963148167790
One electron energy = -1842.260529063171
Coulomb energy = 817.749666269948
Exchange-Corr. energy = -70.590187399916
Nuclear repulsion energy = 563.137902025348
Numeric. integr. density = 78.000037519285
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000012 0.000009 0.000007
2 C -2.903517 2.545548 -0.393729 -0.000011 -0.000030 0.000004
3 O -1.691284 3.405420 -2.166360 0.000015 0.000022 -0.000009
4 C -1.729398 1.130151 1.816408 0.000012 0.000001 0.000014
5 C 1.154320 1.316767 2.066592 -0.000033 -0.000042 0.000020
6 C 2.758890 -0.378655 0.322853 -0.000024 -0.000153 -0.000210
7 H 4.676564 -0.361198 1.084992 -0.000011 -0.000024 0.000004
8 C 1.920725 -3.166648 0.536139 -0.000236 -0.001191 -0.001873
9 O 1.484057 -4.186468 2.525087 0.000130 0.000063 -0.001339
10 O 1.746854 -4.339264 -1.679841 -0.000439 -0.000514 0.005155
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 1916.7 date: Wed Apr 13 03:03:47 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66161E-06
Largest S eigenvalue : 6.66161E-06
Time after variat. SCF: 1743.2
Time prior to 1st pass: 1743.2
Resetting Diis
Total DFT energy = -531.963147361622
One electron energy = -1841.829280367743
Coulomb energy = 817.533477305268
Exchange-Corr. energy = -70.587140625960
Nuclear repulsion energy = 562.919796326813
Numeric. integr. density = 78.000038314873
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000005 0.000013 -0.000015
2 C -2.903517 2.545548 -0.393729 -0.000043 -0.000062 0.000093
3 O -1.691284 3.405420 -2.166360 0.000057 0.000035 -0.000083
4 C -1.729398 1.130151 1.816408 0.000004 0.000015 0.000011
5 C 1.154320 1.316767 2.066592 0.000013 0.000016 -0.000014
6 C 2.758890 -0.378655 0.322853 0.000014 0.000098 0.000158
7 H 4.676564 -0.361198 1.084992 -0.000000 0.000007 -0.000010
8 C 1.920725 -3.166648 0.536139 0.000128 0.000939 0.002579
9 O 1.484057 -4.186468 2.525087 -0.000016 0.000218 0.000781
10 O 1.746854 -4.339264 -1.699841 0.000455 0.000580 -0.005214
11 N 2.880642 0.352954 -2.357253 0.000000 0.000000 0.000000
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 1943.9 date: Wed Apr 13 03:04:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69217E-06
Largest S eigenvalue : 6.69217E-06
Time after variat. SCF: 1767.7
Time prior to 1st pass: 1767.7
Resetting Diis
Total DFT energy = -531.963139468821
One electron energy = -1841.921850643025
Coulomb energy = 817.577539373808
Exchange-Corr. energy = -70.588390515772
Nuclear repulsion energy = 562.969562316169
Numeric. integr. density = 78.000037870038
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000050 0.000007 0.000012
2 C -2.903517 2.545548 -0.393729 0.000051 -0.000001 -0.000037
3 O -1.691284 3.405420 -2.166360 -0.000074 0.000068 0.000022
4 C -1.729398 1.130151 1.816408 0.000013 0.000003 0.000012
5 C 1.154320 1.316767 2.066592 0.000015 -0.000094 0.000175
6 C 2.758890 -0.378655 0.322853 -0.001006 0.000011 0.000059
7 H 4.676564 -0.361198 1.084992 0.000036 0.000102 -0.000290
8 C 1.920725 -3.166648 0.536139 -0.000052 -0.000183 0.000420
9 O 1.484057 -4.186468 2.525087 0.000061 0.000094 -0.000217
10 O 1.746854 -4.339264 -1.689841 0.000047 -0.000073 0.000013
11 N 2.890642 0.352954 -2.357253 0.007009 -0.000167 -0.000352
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 1971.2 date: Wed Apr 13 03:04:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.63505E-06
Largest S eigenvalue : 6.63505E-06
Time after variat. SCF: 1792.3
Time prior to 1st pass: 1792.3
Resetting Diis
Total DFT energy = -531.963139757910
One electron energy = -1842.166949096416
Coulomb energy = 817.705154075887
Exchange-Corr. energy = -70.588914982894
Nuclear repulsion energy = 563.087570245514
Numeric. integr. density = 78.000038014763
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000038 0.000014 -0.000020
2 C -2.903517 2.545548 -0.393729 -0.000119 -0.000092 0.000141
3 O -1.691284 3.405420 -2.166360 0.000150 -0.000009 -0.000121
4 C -1.729398 1.130151 1.816408 -0.000000 0.000017 0.000015
5 C 1.154320 1.316767 2.066592 -0.000039 0.000068 -0.000167
6 C 2.758890 -0.378655 0.322853 0.000997 -0.000055 -0.000115
7 H 4.676564 -0.361198 1.084992 -0.000043 -0.000119 0.000285
8 C 1.920725 -3.166648 0.536139 -0.000056 -0.000039 0.000390
9 O 1.484057 -4.186468 2.525087 0.000052 0.000193 -0.000325
10 O 1.746854 -4.339264 -1.689841 -0.000055 0.000024 -0.000156
11 N 2.870642 0.352954 -2.357253 -0.006916 0.000305 0.000301
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 1998.4 date: Wed Apr 13 03:05:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68004E-06
Largest S eigenvalue : 6.68004E-06
Time after variat. SCF: 1816.9
Time prior to 1st pass: 1816.9
Resetting Diis
Total DFT energy = -531.963152742869
One electron energy = -1841.988739710168
Coulomb energy = 817.609897897454
Exchange-Corr. energy = -70.589312536726
Nuclear repulsion energy = 563.005001606571
Numeric. integr. density = 78.000037899505
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000031 0.000014 -0.000019
2 C -2.903517 2.545548 -0.393729 -0.000076 -0.000080 0.000117
3 O -1.691284 3.405420 -2.166360 0.000120 0.000042 -0.000094
4 C -1.729398 1.130151 1.816408 -0.000002 0.000016 0.000005
5 C 1.154320 1.316767 2.066592 -0.000034 0.000052 -0.000166
6 C 2.758890 -0.378655 0.322853 0.000066 -0.000792 0.000541
7 H 4.676564 -0.361198 1.084992 -0.000009 -0.000023 0.000053
8 C 1.920725 -3.166648 0.536139 -0.000058 -0.000244 0.000515
9 O 1.484057 -4.186468 2.525087 0.000012 0.000071 -0.000169
10 O 1.746854 -4.339264 -1.689841 -0.000084 -0.000216 0.000150
11 N 2.880642 0.362954 -2.357253 -0.000249 0.003997 -0.001842
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 2025.7 date: Wed Apr 13 03:05:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.64715E-06
Largest S eigenvalue : 6.64715E-06
Time after variat. SCF: 1841.4
Time prior to 1st pass: 1841.4
Resetting Diis
Total DFT energy = -531.963154634144
One electron energy = -1842.094325096234
Coulomb energy = 817.666390130200
Exchange-Corr. energy = -70.587302197107
Nuclear repulsion energy = 563.052082528998
Numeric. integr. density = 78.000037920772
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000037 0.000007 0.000008
2 C -2.903517 2.545548 -0.393729 0.000004 -0.000018 -0.000004
3 O -1.691284 3.405420 -2.166360 -0.000045 0.000018 -0.000004
4 C -1.729398 1.130151 1.816408 0.000013 0.000005 0.000016
5 C 1.154320 1.316767 2.066592 0.000010 -0.000079 0.000164
6 C 2.758890 -0.378655 0.322853 -0.000070 0.000742 -0.000624
7 H 4.676564 -0.361198 1.084992 -0.000002 0.000004 -0.000058
8 C 1.920725 -3.166648 0.536139 -0.000037 0.000055 0.000234
9 O 1.484057 -4.186468 2.525087 0.000095 0.000199 -0.000354
10 O 1.746854 -4.339264 -1.689841 0.000080 0.000184 -0.000270
11 N 2.880642 0.342954 -2.357253 0.000245 -0.004003 0.001847
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 2062.7 date: Wed Apr 13 03:06:13 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.64837E-06
Largest S eigenvalue : 6.64837E-06
Time after variat. SCF: 1875.7
Time prior to 1st pass: 1875.7
Resetting Diis
Total DFT energy = -531.963156245696
One electron energy = -1842.258045877972
Coulomb energy = 817.751274148580
Exchange-Corr. energy = -70.589994917806
Nuclear repulsion energy = 563.133610401503
Numeric. integr. density = 78.000037066637
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000007 0.000006 0.000004
2 C -2.903517 2.545548 -0.393729 -0.000032 -0.000031 0.000025
3 O -1.691284 3.405420 -2.166360 0.000053 0.000012 -0.000009
4 C -1.729398 1.130151 1.816408 0.000001 0.000006 0.000021
5 C 1.154320 1.316767 2.066592 0.000008 0.000056 -0.000300
6 C 2.758890 -0.378655 0.322853 -0.000048 0.000119 -0.001794
7 H 4.676564 -0.361198 1.084992 0.000010 0.000081 -0.000223
8 C 1.920725 -3.166648 0.536139 -0.000016 -0.000016 0.000222
9 O 1.484057 -4.186468 2.525087 0.000070 0.000201 -0.000277
10 O 1.746854 -4.339264 -1.689841 -0.000000 -0.000021 -0.000025
11 N 2.880642 0.352954 -2.347253 -0.000302 -0.001867 0.003622
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 2090.0 date: Wed Apr 13 03:06:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67872E-06
Largest S eigenvalue : 6.67872E-06
Time after variat. SCF: 1900.2
Time prior to 1st pass: 1900.2
Resetting Diis
Total DFT energy = -531.963157040201
One electron energy = -1841.831320384216
Coulomb energy = 817.531722271323
Exchange-Corr. energy = -70.587310615709
Nuclear repulsion energy = 562.923751688401
Numeric. integr. density = 78.000038624111
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000008 0.000015 -0.000012
2 C -2.903517 2.545548 -0.393729 -0.000031 -0.000062 0.000077
3 O -1.691284 3.405420 -2.166360 0.000021 0.000046 -0.000086
4 C -1.729398 1.130151 1.816408 0.000013 0.000012 0.000004
5 C 1.154320 1.316767 2.066592 -0.000030 -0.000082 0.000304
6 C 2.758890 -0.378655 0.322853 0.000041 -0.000142 0.001672
7 H 4.676564 -0.361198 1.084992 -0.000018 -0.000097 0.000217
8 C 1.920725 -3.166648 0.536139 -0.000088 -0.000197 0.000587
9 O 1.484057 -4.186468 2.525087 0.000044 0.000088 -0.000270
10 O 1.746854 -4.339264 -1.689841 -0.000008 -0.000027 -0.000113
11 N 2.880642 0.352954 -2.367253 0.000331 0.001836 -0.003522
12 H -6.348980 3.593499 -1.760466 0.000000 0.000000 0.000000
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 2117.1 date: Wed Apr 13 03:07:07 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66337E-06
Largest S eigenvalue : 6.66337E-06
Time after variat. SCF: 1924.7
Time prior to 1st pass: 1924.7
Resetting Diis
Total DFT energy = -531.963166244115
One electron energy = -1842.081542502736
Coulomb energy = 817.657819486665
Exchange-Corr. energy = -70.589339988132
Nuclear repulsion energy = 563.049896760087
Numeric. integr. density = 78.000038033514
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.001561 0.000755 -0.001382
2 C -2.903517 2.545548 -0.393729 -0.000188 0.000121 -0.000281
3 O -1.691284 3.405420 -2.166360 0.000105 0.000017 -0.000040
4 C -1.729398 1.130151 1.816408 -0.000047 0.000004 0.000048
5 C 1.154320 1.316767 2.066592 -0.000006 -0.000005 -0.000010
6 C 2.758890 -0.378655 0.322853 -0.000003 -0.000025 -0.000031
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000008 -0.000002
8 C 1.920725 -3.166648 0.536139 -0.000053 -0.000105 0.000402
9 O 1.484057 -4.186468 2.525087 0.000056 0.000143 -0.000273
10 O 1.746854 -4.339264 -1.689841 -0.000004 -0.000024 -0.000067
11 N 2.880642 0.352954 -2.357253 0.000024 -0.000003 0.000005
12 H -6.338980 3.593499 -1.760466 0.001538 -0.000821 0.001536
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 2144.4 date: Wed Apr 13 03:07:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66361E-06
Largest S eigenvalue : 6.66361E-06
Time after variat. SCF: 1949.3
Time prior to 1st pass: 1949.3
Resetting Diis
Total DFT energy = -531.963166143965
One electron energy = -1842.007580337735
Coulomb energy = 817.625075724939
Exchange-Corr. energy = -70.587956967797
Nuclear repulsion energy = 563.007295436628
Numeric. integr. density = 78.000037777298
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.001545 -0.000723 0.001354
2 C -2.903517 2.545548 -0.393729 0.000144 -0.000210 0.000370
3 O -1.691284 3.405420 -2.166360 -0.000038 0.000039 -0.000049
4 C -1.729398 1.130151 1.816408 0.000061 0.000014 -0.000023
5 C 1.154320 1.316767 2.066592 -0.000013 -0.000022 0.000016
6 C 2.758890 -0.378655 0.322853 -0.000005 -0.000022 -0.000024
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000004
8 C 1.920725 -3.166648 0.536139 -0.000050 -0.000099 0.000406
9 O 1.484057 -4.186468 2.525087 0.000056 0.000141 -0.000274
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000025 -0.000070
11 N 2.880642 0.352954 -2.357253 0.000008 0.000008 -0.000000
12 H -6.358980 3.593499 -1.760466 -0.001557 0.000816 -0.001503
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 2171.6 date: Wed Apr 13 03:08:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66337E-06
Largest S eigenvalue : 6.66337E-06
Time after variat. SCF: 1973.7
Time prior to 1st pass: 1973.7
Resetting Diis
Total DFT energy = -531.963169539534
One electron energy = -1842.023659522339
Coulomb energy = 817.632142833694
Exchange-Corr. energy = -70.587929439367
Nuclear repulsion energy = 563.016276588476
Numeric. integr. density = 78.000037710014
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000657 -0.000788 0.001442
2 C -2.903517 2.545548 -0.393729 0.000084 -0.000049 0.000033
3 O -1.691284 3.405420 -2.166360 -0.000006 -0.000027 -0.000033
4 C -1.729398 1.130151 1.816408 0.000033 0.000050 0.000012
5 C 1.154320 1.316767 2.066592 -0.000012 -0.000011 0.000009
6 C 2.758890 -0.378655 0.322853 -0.000005 -0.000023 -0.000028
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000049 -0.000098 0.000404
9 O 1.484057 -4.186468 2.525087 0.000055 0.000140 -0.000273
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000025 -0.000069
11 N 2.880642 0.352954 -2.357253 0.000010 0.000006 0.000000
12 H -6.348980 3.603499 -1.760466 -0.000824 0.000890 -0.001503
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 2198.7 date: Wed Apr 13 03:08:29 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66363E-06
Largest S eigenvalue : 6.66363E-06
Time after variat. SCF: 1998.2
Time prior to 1st pass: 1998.2
Resetting Diis
Total DFT energy = -531.963169534829
One electron energy = -1842.065355049838
Coulomb energy = 817.650709257131
Exchange-Corr. energy = -70.589368601923
Nuclear repulsion energy = 563.040844859801
Numeric. integr. density = 78.000038105639
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000684 0.000797 -0.001458
2 C -2.903517 2.545548 -0.393729 -0.000123 -0.000041 0.000056
3 O -1.691284 3.405420 -2.166360 0.000074 0.000082 -0.000054
4 C -1.729398 1.130151 1.816408 -0.000018 -0.000032 0.000013
5 C 1.154320 1.316767 2.066592 -0.000007 -0.000016 -0.000004
6 C 2.758890 -0.378655 0.322853 -0.000003 -0.000025 -0.000028
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000053 -0.000104 0.000403
9 O 1.484057 -4.186468 2.525087 0.000057 0.000143 -0.000274
10 O 1.746854 -4.339264 -1.689841 -0.000003 -0.000023 -0.000067
11 N 2.880642 0.352954 -2.357253 0.000022 -0.000001 0.000004
12 H -6.348980 3.583499 -1.760466 0.000812 -0.000869 0.001525
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 2225.9 date: Wed Apr 13 03:08:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66462E-06
Largest S eigenvalue : 6.66462E-06
Time after variat. SCF: 2022.7
Time prior to 1st pass: 2022.7
Resetting Diis
Total DFT energy = -531.963159380722
One electron energy = -1842.078415535165
Coulomb energy = 817.658097505956
Exchange-Corr. energy = -70.590538383768
Nuclear repulsion energy = 563.047697032256
Numeric. integr. density = 78.000038280071
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.001434 0.001572 -0.003011
2 C -2.903517 2.545548 -0.393729 -0.000034 -0.000075 0.000103
3 O -1.691284 3.405420 -2.166360 0.000041 0.000011 -0.000067
4 C -1.729398 1.130151 1.816408 0.000018 0.000018 0.000026
5 C 1.154320 1.316767 2.066592 -0.000008 -0.000010 0.000009
6 C 2.758890 -0.378655 0.322853 -0.000006 -0.000024 -0.000028
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000050 -0.000099 0.000403
9 O 1.484057 -4.186468 2.525087 0.000056 0.000141 -0.000274
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000025 -0.000068
11 N 2.880642 0.352954 -2.357253 0.000015 0.000002 0.000001
12 H -6.348980 3.593499 -1.750466 0.001542 -0.001545 0.003060
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 2263.5 date: Wed Apr 13 03:09:34 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66235E-06
Largest S eigenvalue : 6.66235E-06
Time after variat. SCF: 2057.4
Time prior to 1st pass: 2057.4
Resetting Diis
Total DFT energy = -531.963159674958
One electron energy = -1842.010470050436
Coulomb energy = 817.624582476095
Exchange-Corr. energy = -70.586840203304
Nuclear repulsion energy = 563.009568102687
Numeric. integr. density = 78.000037558121
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.001359 -0.001501 0.002946
2 C -2.903517 2.545548 -0.393729 -0.000005 -0.000016 -0.000014
3 O -1.691284 3.405420 -2.166360 0.000026 0.000044 -0.000021
4 C -1.729398 1.130151 1.816408 -0.000001 -0.000001 -0.000001
5 C 1.154320 1.316767 2.066592 -0.000011 -0.000017 -0.000004
6 C 2.758890 -0.378655 0.322853 -0.000002 -0.000025 -0.000028
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000101 0.000399
9 O 1.484057 -4.186468 2.525087 0.000056 0.000142 -0.000272
10 O 1.746854 -4.339264 -1.689841 -0.000004 -0.000022 -0.000065
11 N 2.880642 0.352954 -2.357253 0.000016 0.000003 0.000004
12 H -6.348980 3.593499 -1.770466 -0.001507 0.001504 -0.002990
13 H -6.488781 2.001264 1.089654 0.000000 0.000000 0.000000
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 2300.5 date: Wed Apr 13 03:10:11 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66300E-06
Largest S eigenvalue : 6.66300E-06
Time after variat. SCF: 2091.6
Time prior to 1st pass: 2091.6
Resetting Diis
Total DFT energy = -531.963163826465
One electron energy = -1842.087333355918
Coulomb energy = 817.661550299011
Exchange-Corr. energy = -70.589677838635
Nuclear repulsion energy = 563.052297069077
Numeric. integr. density = 78.000038132713
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.001861 -0.000861 0.001500
2 C -2.903517 2.545548 -0.393729 -0.000106 -0.000249 0.000341
3 O -1.691284 3.405420 -2.166360 -0.000040 0.000053 -0.000051
4 C -1.729398 1.130151 1.816408 0.000016 0.000020 0.000012
5 C 1.154320 1.316767 2.066592 -0.000012 -0.000018 0.000002
6 C 2.758890 -0.378655 0.322853 -0.000002 -0.000026 -0.000023
7 H 4.676564 -0.361198 1.084992 -0.000005 -0.000009 -0.000004
8 C 1.920725 -3.166648 0.536139 -0.000053 -0.000102 0.000409
9 O 1.484057 -4.186468 2.525087 0.000058 0.000143 -0.000276
10 O 1.746854 -4.339264 -1.689841 -0.000004 -0.000025 -0.000071
11 N 2.880642 0.352954 -2.357253 0.000019 0.000001 0.000003
12 H -6.348980 3.593499 -1.760466 0.000136 0.000081 -0.000122
13 H -6.478781 2.001264 1.089654 0.001859 0.000964 -0.001650
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 2327.7 date: Wed Apr 13 03:10:38 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66396E-06
Largest S eigenvalue : 6.66396E-06
Time after variat. SCF: 2116.3
Time prior to 1st pass: 2116.3
Resetting Diis
Total DFT energy = -531.963164190245
One electron energy = -1842.001826917711
Coulomb energy = 817.621365034748
Exchange-Corr. energy = -70.587621964606
Nuclear repulsion energy = 563.004919657325
Numeric. integr. density = 78.000037653537
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.001833 0.000865 -0.001477
2 C -2.903517 2.545548 -0.393729 0.000067 0.000158 -0.000251
3 O -1.691284 3.405420 -2.166360 0.000106 0.000002 -0.000036
4 C -1.729398 1.130151 1.816408 0.000000 -0.000002 0.000013
5 C 1.154320 1.316767 2.066592 -0.000008 -0.000009 0.000004
6 C 2.758890 -0.378655 0.322853 -0.000006 -0.000021 -0.000032
7 H 4.676564 -0.361198 1.084992 -0.000007 -0.000009 -0.000002
8 C 1.920725 -3.166648 0.536139 -0.000049 -0.000100 0.000398
9 O 1.484057 -4.186468 2.525087 0.000054 0.000141 -0.000270
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000023 -0.000065
11 N 2.880642 0.352954 -2.357253 0.000012 0.000004 0.000002
12 H -6.348980 3.593499 -1.760466 -0.000152 -0.000072 0.000131
13 H -6.498781 2.001264 1.089654 -0.001846 -0.000941 0.001614
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 2355.0 date: Wed Apr 13 03:11:05 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66144E-06
Largest S eigenvalue : 6.66144E-06
Time after variat. SCF: 2140.8
Time prior to 1st pass: 2140.8
Resetting Diis
Total DFT energy = -531.963169059397
One electron energy = -1842.058018336527
Coulomb energy = 817.648073447594
Exchange-Corr. energy = -70.589449299532
Nuclear repulsion energy = 563.036225129068
Numeric. integr. density = 78.000037821261
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000910 -0.000921 0.001595
2 C -2.903517 2.545548 -0.393729 -0.000043 -0.000088 -0.000030
3 O -1.691284 3.405420 -2.166360 0.000067 0.000094 -0.000037
4 C -1.729398 1.130151 1.816408 0.000008 0.000011 0.000021
5 C 1.154320 1.316767 2.066592 -0.000009 -0.000021 0.000001
6 C 2.758890 -0.378655 0.322853 -0.000003 -0.000026 -0.000027
7 H 4.676564 -0.361198 1.084992 -0.000005 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000102 0.000405
9 O 1.484057 -4.186468 2.525087 0.000055 0.000143 -0.000275
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000025 -0.000069
11 N 2.880642 0.352954 -2.357253 0.000018 -0.000001 0.000003
12 H -6.348980 3.593499 -1.760466 -0.000091 -0.000069 0.000032
13 H -6.488781 2.011264 1.089654 0.000961 0.000990 -0.001556
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 2382.2 date: Wed Apr 13 03:11:32 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66557E-06
Largest S eigenvalue : 6.66557E-06
Time after variat. SCF: 2165.5
Time prior to 1st pass: 2165.5
Resetting Diis
Total DFT energy = -531.963169119326
One electron energy = -1842.031007308649
Coulomb energy = 817.634786883115
Exchange-Corr. energy = -70.587849594779
Nuclear repulsion energy = 563.020900900988
Numeric. integr. density = 78.000037976001
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000879 0.000955 -0.001588
2 C -2.903517 2.545548 -0.393729 0.000005 -0.000002 0.000117
3 O -1.691284 3.405420 -2.166360 -0.000001 -0.000040 -0.000049
4 C -1.729398 1.130151 1.816408 0.000007 0.000007 0.000004
5 C 1.154320 1.316767 2.066592 -0.000010 -0.000005 0.000005
6 C 2.758890 -0.378655 0.322853 -0.000006 -0.000022 -0.000029
7 H 4.676564 -0.361198 1.084992 -0.000007 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000100 0.000402
9 O 1.484057 -4.186468 2.525087 0.000057 0.000141 -0.000272
10 O 1.746854 -4.339264 -1.689841 -0.000003 -0.000024 -0.000068
11 N 2.880642 0.352954 -2.357253 0.000013 0.000006 0.000001
12 H -6.348980 3.593499 -1.760466 0.000075 0.000077 -0.000021
13 H -6.488781 1.991264 1.089654 -0.000948 -0.000998 0.001538
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 2409.5 date: Wed Apr 13 03:12:00 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66421E-06
Largest S eigenvalue : 6.66421E-06
Time after variat. SCF: 2190.2
Time prior to 1st pass: 2190.2
Resetting Diis
Total DFT energy = -531.963161498687
One electron energy = -1842.013965920387
Coulomb energy = 817.626293237873
Exchange-Corr. energy = -70.586972335880
Nuclear repulsion energy = 563.011483519708
Numeric. integr. density = 78.000037637608
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.001438 0.001539 -0.002560
2 C -2.903517 2.545548 -0.393729 0.000013 -0.000099 0.000023
3 O -1.691284 3.405420 -2.166360 0.000020 0.000046 0.000011
4 C -1.729398 1.130151 1.816408 -0.000005 0.000015 0.000018
5 C 1.154320 1.316767 2.066592 -0.000005 -0.000016 -0.000002
6 C 2.758890 -0.378655 0.322853 -0.000002 -0.000025 -0.000027
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000050 -0.000100 0.000402
9 O 1.484057 -4.186468 2.525087 0.000056 0.000142 -0.000274
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000024 -0.000068
11 N 2.880642 0.352954 -2.357253 0.000015 0.000003 0.000001
12 H -6.348980 3.593499 -1.760466 0.000158 0.000046 -0.000099
13 H -6.488781 2.001264 1.099654 -0.001614 -0.001531 0.002629
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 2446.7 date: Wed Apr 13 03:12:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66273E-06
Largest S eigenvalue : 6.66273E-06
Time after variat. SCF: 2224.6
Time prior to 1st pass: 2224.6
Resetting Diis
Total DFT energy = -531.963161319829
One electron energy = -1842.074869329374
Coulomb energy = 817.656358405978
Exchange-Corr. energy = -70.590402898530
Nuclear repulsion energy = 563.045752502097
Numeric. integr. density = 78.000038192834
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.001510 -0.001559 0.002590
2 C -2.903517 2.545548 -0.393729 -0.000053 0.000011 0.000064
3 O -1.691284 3.405420 -2.166360 0.000049 0.000008 -0.000098
4 C -1.729398 1.130151 1.816408 0.000021 0.000002 0.000007
5 C 1.154320 1.316767 2.066592 -0.000015 -0.000010 0.000007
6 C 2.758890 -0.378655 0.322853 -0.000006 -0.000025 -0.000028
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000100 0.000399
9 O 1.484057 -4.186468 2.525087 0.000056 0.000141 -0.000272
10 O 1.746854 -4.339264 -1.689841 -0.000003 -0.000023 -0.000065
11 N 2.880642 0.352954 -2.357253 0.000016 0.000002 0.000003
12 H -6.348980 3.593499 -1.760466 -0.000174 -0.000041 0.000111
13 H -6.488781 2.001264 1.079654 0.001668 0.001578 -0.002671
14 H -2.312110 -0.848027 1.695350 0.000000 0.000000 0.000000
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 2483.9 date: Wed Apr 13 03:13:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66138E-06
Largest S eigenvalue : 6.66138E-06
Time after variat. SCF: 2259.1
Time prior to 1st pass: 2259.1
Resetting Diis
Total DFT energy = -531.963170710751
One electron energy = -1842.070101550486
Coulomb energy = 817.652794367728
Exchange-Corr. energy = -70.589126821396
Nuclear repulsion energy = 563.043263293403
Numeric. integr. density = 78.000036914857
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000021 0.000009 -0.000015
2 C -2.903517 2.545548 -0.393729 0.000003 0.000074 0.000097
3 O -1.691284 3.405420 -2.166360 0.000037 0.000023 -0.000060
4 C -1.729398 1.130151 1.816408 -0.000626 -0.000632 -0.000052
5 C 1.154320 1.316767 2.066592 -0.000126 -0.000340 -0.000012
6 C 2.758890 -0.378655 0.322853 0.000018 -0.000034 -0.000026
7 H 4.676564 -0.361198 1.084992 0.000001 -0.000009 -0.000006
8 C 1.920725 -3.166648 0.536139 -0.000071 -0.000099 0.000451
9 O 1.484057 -4.186468 2.525087 0.000067 0.000150 -0.000289
10 O 1.746854 -4.339264 -1.689841 -0.000004 -0.000025 -0.000084
11 N 2.880642 0.352954 -2.357253 0.000016 0.000006 0.000005
12 H -6.348980 3.593499 -1.760466 -0.000007 -0.000003 0.000006
13 H -6.488781 2.001264 1.089654 0.000001 0.000009 -0.000009
14 H -2.302110 -0.848027 1.695350 0.000738 0.000724 0.000061
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 2511.1 date: Wed Apr 13 03:13:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66558E-06
Largest S eigenvalue : 6.66558E-06
Time after variat. SCF: 2283.6
Time prior to 1st pass: 2283.6
Resetting Diis
Total DFT energy = -531.963170921244
One electron energy = -1842.018954859174
Coulomb energy = 817.630055165850
Exchange-Corr. energy = -70.588166279089
Nuclear repulsion energy = 563.013895051169
Numeric. integr. density = 78.000039049811
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000004 0.000012 0.000008
2 C -2.903517 2.545548 -0.393729 -0.000059 -0.000164 -0.000002
3 O -1.691284 3.405420 -2.166360 0.000036 0.000035 -0.000033
4 C -1.729398 1.130151 1.816408 0.000649 0.000651 0.000078
5 C 1.154320 1.316767 2.066592 0.000105 0.000311 0.000018
6 C 2.758890 -0.378655 0.322853 -0.000025 -0.000012 -0.000030
7 H 4.676564 -0.361198 1.084992 -0.000010 -0.000009 0.000001
8 C 1.920725 -3.166648 0.536139 -0.000033 -0.000109 0.000357
9 O 1.484057 -4.186468 2.525087 0.000046 0.000134 -0.000256
10 O 1.746854 -4.339264 -1.689841 -0.000004 -0.000024 -0.000055
11 N 2.880642 0.352954 -2.357253 0.000018 -0.000002 -0.000001
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000009 0.000007
13 H -6.488781 2.001264 1.089654 0.000006 -0.000004 0.000001
14 H -2.322110 -0.848027 1.695350 -0.000748 -0.000719 -0.000061
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 2538.3 date: Wed Apr 13 03:14:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66252E-06
Largest S eigenvalue : 6.66252E-06
Time after variat. SCF: 2308.2
Time prior to 1st pass: 2308.2
Resetting Diis
Total DFT energy = -531.963158057155
One electron energy = -1842.077426895980
Coulomb energy = 817.656190524312
Exchange-Corr. energy = -70.590403774119
Nuclear repulsion energy = 563.048482088632
Numeric. integr. density = 78.000038693734
Total iterative time = 14.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000011 0.000027 0.000001
2 C -2.903517 2.545548 -0.393729 -0.000091 -0.000229 0.000076
3 O -1.691284 3.405420 -2.166360 0.000056 0.000040 -0.000040
4 C -1.729398 1.130151 1.816408 -0.000678 -0.002850 -0.000160
5 C 1.154320 1.316767 2.066592 -0.000043 -0.000021 0.000003
6 C 2.758890 -0.378655 0.322853 -0.000008 -0.000021 -0.000031
7 H 4.676564 -0.361198 1.084992 -0.000002 -0.000008 -0.000001
8 C 1.920725 -3.166648 0.536139 -0.000039 -0.000099 0.000370
9 O 1.484057 -4.186468 2.525087 0.000061 0.000130 -0.000266
10 O 1.746854 -4.339264 -1.689841 -0.000002 -0.000014 -0.000049
11 N 2.880642 0.352954 -2.357253 0.000015 0.000001 0.000006
12 H -6.348980 3.593499 -1.760466 -0.000005 0.000009 0.000010
13 H -6.488781 2.001264 1.089654 0.000013 -0.000003 -0.000011
14 H -2.312110 -0.838027 1.695350 0.000736 0.003134 0.000168
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 2565.5 date: Wed Apr 13 03:14:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66444E-06
Largest S eigenvalue : 6.66444E-06
Time after variat. SCF: 2332.7
Time prior to 1st pass: 2332.7
Resetting Diis
Total DFT energy = -531.963158498928
One electron energy = -1842.011831572535
Coulomb energy = 817.626741373626
Exchange-Corr. energy = -70.586907520656
Nuclear repulsion energy = 563.008839220637
Numeric. integr. density = 78.000037038656
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000028 -0.000005 -0.000009
2 C -2.903517 2.545548 -0.393729 0.000035 0.000137 0.000022
3 O -1.691284 3.405420 -2.166360 0.000017 0.000018 -0.000053
4 C -1.729398 1.130151 1.816408 0.000661 0.002780 0.000179
5 C 1.154320 1.316767 2.066592 0.000024 -0.000004 0.000003
6 C 2.758890 -0.378655 0.322853 -0.000000 -0.000024 -0.000026
7 H 4.676564 -0.361198 1.084992 -0.000008 -0.000009 -0.000004
8 C 1.920725 -3.166648 0.536139 -0.000065 -0.000110 0.000440
9 O 1.484057 -4.186468 2.525087 0.000051 0.000156 -0.000280
10 O 1.746854 -4.339264 -1.689841 -0.000006 -0.000036 -0.000091
11 N 2.880642 0.352954 -2.357253 0.000019 0.000003 -0.000002
12 H -6.348980 3.593499 -1.760466 -0.000009 -0.000003 0.000004
13 H -6.488781 2.001264 1.089654 -0.000005 0.000008 0.000004
14 H -2.312110 -0.858027 1.695350 -0.000709 -0.003040 -0.000161
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 2593.8 date: Wed Apr 13 03:15:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66709E-06
Largest S eigenvalue : 6.66709E-06
Time after variat. SCF: 2358.3
Time prior to 1st pass: 2358.3
Resetting Diis
Total DFT energy = -531.963172279527
One electron energy = -1842.033329077600
Coulomb energy = 817.636067480591
Exchange-Corr. energy = -70.588639647251
Nuclear repulsion energy = 563.022728964733
Numeric. integr. density = 78.000037205853
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000015 -0.000003 -0.000003
2 C -2.903517 2.545548 -0.393729 0.000065 0.000245 0.000074
3 O -1.691284 3.405420 -2.166360 0.000023 0.000010 -0.000096
4 C -1.729398 1.130151 1.816408 -0.000053 -0.000108 -0.000437
5 C 1.154320 1.316767 2.066592 -0.000009 -0.000033 0.000001
6 C 2.758890 -0.378655 0.322853 0.000001 -0.000011 -0.000027
7 H 4.676564 -0.361198 1.084992 -0.000005 -0.000009 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000114 0.000433
9 O 1.484057 -4.186468 2.525087 0.000063 0.000145 -0.000286
10 O 1.746854 -4.339264 -1.689841 -0.000006 -0.000026 -0.000080
11 N 2.880642 0.352954 -2.357253 0.000016 0.000001 0.000002
12 H -6.348980 3.593499 -1.760466 -0.000007 -0.000004 0.000004
13 H -6.488781 2.001264 1.089654 0.000002 0.000003 -0.000003
14 H -2.312110 -0.848027 1.705350 0.000057 0.000163 0.000486
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 2621.0 date: Wed Apr 13 03:15:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65987E-06
Largest S eigenvalue : 6.65987E-06
Time after variat. SCF: 2383.0
Time prior to 1st pass: 2383.0
Resetting Diis
Total DFT energy = -531.963172115623
One electron energy = -1842.055639966461
Coulomb energy = 817.646749164155
Exchange-Corr. energy = -70.588651481500
Nuclear repulsion energy = 563.034370168182
Numeric. integr. density = 78.000038618897
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000000 0.000025 -0.000005
2 C -2.903517 2.545548 -0.393729 -0.000117 -0.000337 0.000021
3 O -1.691284 3.405420 -2.166360 0.000047 0.000045 0.000007
4 C -1.729398 1.130151 1.816408 0.000068 0.000137 0.000460
5 C 1.154320 1.316767 2.066592 -0.000010 0.000007 0.000002
6 C 2.758890 -0.378655 0.322853 -0.000010 -0.000035 -0.000030
7 H 4.676564 -0.361198 1.084992 -0.000007 -0.000008 -0.000002
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000090 0.000367
9 O 1.484057 -4.186468 2.525087 0.000048 0.000138 -0.000258
10 O 1.746854 -4.339264 -1.689841 -0.000002 -0.000021 -0.000055
11 N 2.880642 0.352954 -2.357253 0.000015 0.000004 0.000003
12 H -6.348980 3.593499 -1.760466 -0.000007 0.000009 0.000010
13 H -6.488781 2.001264 1.089654 0.000005 0.000002 -0.000005
14 H -2.312110 -0.848027 1.685350 -0.000064 -0.000165 -0.000488
15 H -2.591737 1.847185 3.549403 0.000000 0.000000 0.000000
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 2648.3 date: Wed Apr 13 03:15:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65505E-06
Largest S eigenvalue : 6.65505E-06
Time after variat. SCF: 2407.4
Time prior to 1st pass: 2407.4
Resetting Diis
Total DFT energy = -531.963169233947
One electron energy = -1842.066438410572
Coulomb energy = 817.651971455942
Exchange-Corr. energy = -70.589378316624
Nuclear repulsion energy = 563.040676037308
Numeric. integr. density = 78.000038003937
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000024 0.000022 -0.000011
2 C -2.903517 2.545548 -0.393729 0.000026 -0.000130 -0.000028
3 O -1.691284 3.405420 -2.166360 0.000044 0.000053 -0.000058
4 C -1.729398 1.130151 1.816408 -0.000881 0.000382 0.000876
5 C 1.154320 1.316767 2.066592 -0.000176 0.000128 0.000265
6 C 2.758890 -0.378655 0.322853 -0.000058 -0.000041 -0.000054
7 H 4.676564 -0.361198 1.084992 -0.000013 0.000002 0.000007
8 C 1.920725 -3.166648 0.536139 -0.000057 -0.000123 0.000404
9 O 1.484057 -4.186468 2.525087 0.000060 0.000148 -0.000278
10 O 1.746854 -4.339264 -1.689841 -0.000002 -0.000018 -0.000066
11 N 2.880642 0.352954 -2.357253 0.000018 0.000001 0.000008
12 H -6.348980 3.593499 -1.760466 -0.000005 -0.000002 0.000006
13 H -6.488781 2.001264 1.089654 0.000001 0.000009 -0.000012
14 H -2.312110 -0.848027 1.695350 0.000034 -0.000018 -0.000077
15 H -2.581737 1.847185 3.549403 0.001024 -0.000433 -0.000942
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 2675.5 date: Wed Apr 13 03:16:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67199E-06
Largest S eigenvalue : 6.67199E-06
Time after variat. SCF: 2431.8
Time prior to 1st pass: 2431.8
Resetting Diis
Total DFT energy = -531.963169467030
One electron energy = -1842.022649813136
Coulomb energy = 817.630908002726
Exchange-Corr. energy = -70.587917629927
Nuclear repulsion energy = 563.016489973307
Numeric. integr. density = 78.000037814171
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000006 -0.000000 0.000001
2 C -2.903517 2.545548 -0.393729 -0.000083 0.000037 0.000125
3 O -1.691284 3.405420 -2.166360 0.000029 0.000005 -0.000036
4 C -1.729398 1.130151 1.816408 0.000901 -0.000359 -0.000839
5 C 1.154320 1.316767 2.066592 0.000154 -0.000154 -0.000257
6 C 2.758890 -0.378655 0.322853 0.000049 -0.000004 -0.000002
7 H 4.676564 -0.361198 1.084992 0.000004 -0.000019 -0.000012
8 C 1.920725 -3.166648 0.536139 -0.000047 -0.000086 0.000406
9 O 1.484057 -4.186468 2.525087 0.000053 0.000138 -0.000268
10 O 1.746854 -4.339264 -1.689841 -0.000007 -0.000031 -0.000074
11 N 2.880642 0.352954 -2.357253 0.000015 0.000002 -0.000004
12 H -6.348980 3.593499 -1.760466 -0.000008 0.000007 0.000008
13 H -6.488781 2.001264 1.089654 0.000006 -0.000003 0.000003
14 H -2.312110 -0.848027 1.695350 -0.000039 0.000024 0.000077
15 H -2.601737 1.847185 3.549403 -0.001019 0.000423 0.000915
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 2702.7 date: Wed Apr 13 03:16:53 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66064E-06
Largest S eigenvalue : 6.66064E-06
Time after variat. SCF: 2456.2
Time prior to 1st pass: 2456.2
Resetting Diis
Total DFT energy = -531.963170576523
One electron energy = -1842.030701408490
Coulomb energy = 817.634658022216
Exchange-Corr. energy = -70.588085093992
Nuclear repulsion energy = 563.020957903744
Numeric. integr. density = 78.000037962476
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000010 0.000011 -0.000010
2 C -2.903517 2.545548 -0.393729 -0.000104 0.000025 0.000207
3 O -1.691284 3.405420 -2.166360 0.000046 -0.000010 -0.000017
4 C -1.729398 1.130151 1.816408 0.000383 -0.000739 -0.000749
5 C 1.154320 1.316767 2.066592 -0.000019 -0.000006 0.000035
6 C 2.758890 -0.378655 0.322853 -0.000001 -0.000021 -0.000029
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000007 -0.000004
8 C 1.920725 -3.166648 0.536139 -0.000055 -0.000098 0.000401
9 O 1.484057 -4.186468 2.525087 0.000057 0.000140 -0.000268
10 O 1.746854 -4.339264 -1.689841 -0.000003 -0.000025 -0.000069
11 N 2.880642 0.352954 -2.357253 0.000018 0.000002 0.000002
12 H -6.348980 3.593499 -1.760466 -0.000010 0.000002 0.000006
13 H -6.488781 2.001264 1.089654 0.000001 0.000004 -0.000004
14 H -2.312110 -0.848027 1.695350 0.000124 -0.000115 -0.000281
15 H -2.591737 1.857185 3.549403 -0.000425 0.000815 0.000817
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 2730.0 date: Wed Apr 13 03:17:20 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66633E-06
Largest S eigenvalue : 6.66633E-06
Time after variat. SCF: 2480.9
Time prior to 1st pass: 2480.9
Resetting Diis
Total DFT energy = -531.963170420423
One electron energy = -1842.058310153054
Coulomb energy = 817.648181876082
Exchange-Corr. energy = -70.589208399057
Nuclear repulsion energy = 563.036166255606
Numeric. integr. density = 78.000037845469
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000006 0.000010 0.000002
2 C -2.903517 2.545548 -0.393729 0.000047 -0.000116 -0.000111
3 O -1.691284 3.405420 -2.166360 0.000028 0.000068 -0.000079
4 C -1.729398 1.130151 1.816408 -0.000371 0.000750 0.000779
5 C 1.154320 1.316767 2.066592 -0.000000 -0.000021 -0.000029
6 C 2.758890 -0.378655 0.322853 -0.000006 -0.000023 -0.000028
7 H 4.676564 -0.361198 1.084992 -0.000004 -0.000010 -0.000001
8 C 1.920725 -3.166648 0.536139 -0.000049 -0.000113 0.000410
9 O 1.484057 -4.186468 2.525087 0.000056 0.000145 -0.000278
10 O 1.746854 -4.339264 -1.689841 -0.000006 -0.000023 -0.000072
11 N 2.880642 0.352954 -2.357253 0.000016 0.000001 0.000002
12 H -6.348980 3.593499 -1.760466 -0.000003 0.000004 0.000008
13 H -6.488781 2.001264 1.089654 0.000007 0.000002 -0.000004
14 H -2.312110 -0.848027 1.695350 -0.000129 0.000122 0.000283
15 H -2.591737 1.837185 3.549403 0.000433 -0.000813 -0.000840
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 2757.2 date: Wed Apr 13 03:17:47 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66317E-06
Largest S eigenvalue : 6.66317E-06
Time after variat. SCF: 2505.4
Time prior to 1st pass: 2505.4
Resetting Diis
Total DFT energy = -531.963161822630
One electron energy = -1841.999103381472
Coulomb energy = 817.619680812442
Exchange-Corr. energy = -70.587147872749
Nuclear repulsion energy = 563.003408619149
Numeric. integr. density = 78.000038304857
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000031 0.000025 0.000025
2 C -2.903517 2.545548 -0.393729 0.000138 -0.000154 -0.000217
3 O -1.691284 3.405420 -2.166360 0.000002 0.000074 -0.000068
4 C -1.729398 1.130151 1.816408 0.000853 -0.000749 -0.002244
5 C 1.154320 1.316767 2.066592 -0.000025 0.000003 0.000031
6 C 2.758890 -0.378655 0.322853 -0.000011 -0.000019 -0.000019
7 H 4.676564 -0.361198 1.084992 -0.000011 -0.000009 -0.000004
8 C 1.920725 -3.166648 0.536139 -0.000053 -0.000100 0.000401
9 O 1.484057 -4.186468 2.525087 0.000056 0.000140 -0.000269
10 O 1.746854 -4.339264 -1.689841 -0.000004 -0.000026 -0.000070
11 N 2.880642 0.352954 -2.357253 0.000018 0.000003 0.000003
12 H -6.348980 3.593499 -1.760466 -0.000005 0.000007 0.000013
13 H -6.488781 2.001264 1.089654 -0.000012 -0.000005 -0.000006
14 H -2.312110 -0.848027 1.695350 -0.000000 -0.000020 -0.000019
15 H -2.591737 1.847185 3.559403 -0.000908 0.000809 0.002466
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 2784.4 date: Wed Apr 13 03:18:14 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66383E-06
Largest S eigenvalue : 6.66383E-06
Time after variat. SCF: 2530.0
Time prior to 1st pass: 2530.0
Resetting Diis
Total DFT energy = -531.963161128559
One electron energy = -1842.090158680378
Coulomb energy = 817.663278134542
Exchange-Corr. energy = -70.590160576418
Nuclear repulsion energy = 563.053879993694
Numeric. integr. density = 78.000037515812
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000013 -0.000004 -0.000035
2 C -2.903517 2.545548 -0.393729 -0.000194 0.000063 0.000315
3 O -1.691284 3.405420 -2.166360 0.000071 -0.000017 -0.000027
4 C -1.729398 1.130151 1.816408 -0.000874 0.000799 0.002324
5 C 1.154320 1.316767 2.066592 0.000007 -0.000031 -0.000027
6 C 2.758890 -0.378655 0.322853 0.000003 -0.000026 -0.000037
7 H 4.676564 -0.361198 1.084992 0.000000 -0.000009 -0.000001
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000108 0.000409
9 O 1.484057 -4.186468 2.525087 0.000056 0.000146 -0.000277
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000021 -0.000069
11 N 2.880642 0.352954 -2.357253 0.000015 0.000001 0.000002
12 H -6.348980 3.593499 -1.760466 -0.000008 -0.000001 0.000001
13 H -6.488781 2.001264 1.089654 0.000019 0.000011 -0.000002
14 H -2.312110 -0.848027 1.695350 -0.000005 0.000025 0.000019
15 H -2.591737 1.847185 3.539403 0.000950 -0.000844 -0.002535
16 H 1.621265 0.785628 3.998911 0.000000 0.000000 0.000000
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 2811.6 date: Wed Apr 13 03:18:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66772E-06
Largest S eigenvalue : 6.66772E-06
Time after variat. SCF: 2554.5
Time prior to 1st pass: 2554.5
Resetting Diis
Total DFT energy = -531.963170847232
One electron energy = -1842.030810497636
Coulomb energy = 817.635214148417
Exchange-Corr. energy = -70.588276326499
Nuclear repulsion energy = 563.020701828487
Numeric. integr. density = 78.000038277011
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000015 0.000024 -0.000020
2 C -2.903517 2.545548 -0.393729 -0.000093 -0.000079 0.000071
3 O -1.691284 3.405420 -2.166360 0.000048 0.000032 -0.000051
4 C -1.729398 1.130151 1.816408 -0.000124 0.000113 -0.000301
5 C 1.154320 1.316767 2.066592 -0.000606 0.000131 -0.000557
6 C 2.758890 -0.378655 0.322853 0.000018 -0.000075 0.000132
7 H 4.676564 -0.361198 1.084992 0.000002 -0.000016 0.000007
8 C 1.920725 -3.166648 0.536139 -0.000050 -0.000105 0.000400
9 O 1.484057 -4.186468 2.525087 0.000053 0.000146 -0.000271
10 O 1.746854 -4.339264 -1.689841 -0.000001 -0.000022 -0.000071
11 N 2.880642 0.352954 -2.357253 0.000007 0.000031 0.000044
12 H -6.348980 3.593499 -1.760466 -0.000011 0.000005 0.000009
13 H -6.488781 2.001264 1.089654 0.000006 0.000003 -0.000007
14 H -2.312110 -0.848027 1.695350 0.000003 -0.000001 -0.000000
15 H -2.591737 1.847185 3.549403 0.000014 0.000006 -0.000013
16 H 1.631265 0.785628 3.998911 0.000746 -0.000203 0.000576
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 2838.8 date: Wed Apr 13 03:19:09 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65946E-06
Largest S eigenvalue : 6.65946E-06
Time after variat. SCF: 2579.1
Time prior to 1st pass: 2579.1
Resetting Diis
Total DFT energy = -531.963170913811
One electron energy = -1842.058218317713
Coulomb energy = 817.647640510751
Exchange-Corr. energy = -70.589017117830
Nuclear repulsion energy = 563.036424010981
Numeric. integr. density = 78.000037505480
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000001 -0.000003 0.000012
2 C -2.903517 2.545548 -0.393729 0.000036 -0.000014 0.000029
3 O -1.691284 3.405420 -2.166360 0.000026 0.000026 -0.000043
4 C -1.729398 1.130151 1.816408 0.000142 -0.000095 0.000328
5 C 1.154320 1.316767 2.066592 0.000577 -0.000155 0.000558
6 C 2.758890 -0.378655 0.322853 -0.000026 0.000031 -0.000188
7 H 4.676564 -0.361198 1.084992 -0.000011 -0.000002 -0.000011
8 C 1.920725 -3.166648 0.536139 -0.000054 -0.000105 0.000411
9 O 1.484057 -4.186468 2.525087 0.000060 0.000140 -0.000275
10 O 1.746854 -4.339264 -1.689841 -0.000007 -0.000027 -0.000070
11 N 2.880642 0.352954 -2.357253 0.000027 -0.000027 -0.000040
12 H -6.348980 3.593499 -1.760466 -0.000003 0.000001 0.000004
13 H -6.488781 2.001264 1.089654 0.000002 0.000003 -0.000001
14 H -2.312110 -0.848027 1.695350 -0.000008 0.000008 0.000000
15 H -2.591737 1.847185 3.549403 -0.000009 -0.000009 -0.000006
16 H 1.611265 0.785628 3.998911 -0.000740 0.000193 -0.000572
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 2866.1 date: Wed Apr 13 03:19:36 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66783E-06
Largest S eigenvalue : 6.66783E-06
Time after variat. SCF: 2603.7
Time prior to 1st pass: 2603.7
Resetting Diis
Total DFT energy = -531.963171285950
One electron energy = -1842.041932147260
Coulomb energy = 817.640210965210
Exchange-Corr. energy = -70.589057474229
Nuclear repulsion energy = 563.027607370329
Numeric. integr. density = 78.000037727086
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000011 0.000013 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000033 -0.000049 0.000058
3 O -1.691284 3.405420 -2.166360 0.000046 0.000031 -0.000046
4 C -1.729398 1.130151 1.816408 -0.000001 0.000016 -0.000027
5 C 1.154320 1.316767 2.066592 0.000137 -0.000679 0.000659
6 C 2.758890 -0.378655 0.322853 -0.000043 0.000025 -0.000212
7 H 4.676564 -0.361198 1.084992 -0.000008 0.000004 -0.000001
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000094 0.000374
9 O 1.484057 -4.186468 2.525087 0.000054 0.000129 -0.000258
10 O 1.746854 -4.339264 -1.689841 -0.000005 -0.000022 -0.000055
11 N 2.880642 0.352954 -2.357253 0.000035 -0.000011 -0.000027
12 H -6.348980 3.593499 -1.760466 -0.000008 0.000004 0.000006
13 H -6.488781 2.001264 1.089654 0.000003 0.000002 -0.000003
14 H -2.312110 -0.848027 1.695350 -0.000001 0.000005 -0.000003
15 H -2.591737 1.847185 3.549403 0.000009 0.000002 -0.000006
16 H 1.621265 0.795628 3.998911 -0.000197 0.000677 -0.000700
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 2893.2 date: Wed Apr 13 03:20:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65928E-06
Largest S eigenvalue : 6.65928E-06
Time after variat. SCF: 2628.2
Time prior to 1st pass: 2628.2
Resetting Diis
Total DFT energy = -531.963171053049
One electron energy = -1842.047095751783
Coulomb energy = 817.642639681802
Exchange-Corr. energy = -70.588235158544
Nuclear repulsion energy = 563.029520175475
Numeric. integr. density = 78.000038037733
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000006 0.000008 -0.000002
2 C -2.903517 2.545548 -0.393729 -0.000022 -0.000044 0.000039
3 O -1.691284 3.405420 -2.166360 0.000027 0.000027 -0.000048
4 C -1.729398 1.130151 1.816408 0.000018 0.000003 0.000053
5 C 1.154320 1.316767 2.066592 -0.000157 0.000662 -0.000656
6 C 2.758890 -0.378655 0.322853 0.000033 -0.000068 0.000158
7 H 4.676564 -0.361198 1.084992 -0.000002 -0.000022 -0.000004
8 C 1.920725 -3.166648 0.536139 -0.000053 -0.000115 0.000433
9 O 1.484057 -4.186468 2.525087 0.000058 0.000157 -0.000287
10 O 1.746854 -4.339264 -1.689841 -0.000003 -0.000027 -0.000084
11 N 2.880642 0.352954 -2.357253 -0.000002 0.000015 0.000031
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000002 0.000008
13 H -6.488781 2.001264 1.089654 0.000004 0.000003 -0.000005
14 H -2.312110 -0.848027 1.695350 -0.000004 0.000002 0.000003
15 H -2.591737 1.847185 3.549403 -0.000003 -0.000006 -0.000013
16 H 1.621265 0.775628 3.998911 0.000199 -0.000691 0.000702
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 2920.4 date: Wed Apr 13 03:20:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65474E-06
Largest S eigenvalue : 6.65474E-06
Time after variat. SCF: 2652.7
Time prior to 1st pass: 2652.7
Resetting Diis
Total DFT energy = -531.963158799673
One electron energy = -1841.995798318351
Coulomb energy = 817.619126214324
Exchange-Corr. energy = -70.587085370081
Nuclear repulsion energy = 563.000598674435
Numeric. integr. density = 78.000037724476
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000003 0.000009 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000042 -0.000046 0.000063
3 O -1.691284 3.405420 -2.166360 0.000035 0.000029 -0.000047
4 C -1.729398 1.130151 1.816408 -0.000005 0.000021 -0.000014
5 C 1.154320 1.316767 2.066592 -0.000564 0.000605 -0.002757
6 C 2.758890 -0.378655 0.322853 -0.000030 0.000030 -0.000241
7 H 4.676564 -0.361198 1.084992 -0.000002 -0.000005 0.000008
8 C 1.920725 -3.166648 0.536139 -0.000049 -0.000104 0.000367
9 O 1.484057 -4.186468 2.525087 0.000053 0.000150 -0.000244
10 O 1.746854 -4.339264 -1.689841 -0.000006 -0.000025 -0.000055
11 N 2.880642 0.352954 -2.357253 0.000047 -0.000025 -0.000022
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000001 0.000009
13 H -6.488781 2.001264 1.089654 0.000007 0.000004 -0.000008
14 H -2.312110 -0.848027 1.695350 -0.000005 0.000000 -0.000001
15 H -2.591737 1.847185 3.549403 0.000006 -0.000002 0.000006
16 H 1.621265 0.785628 4.008911 0.000562 -0.000690 0.003005
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 2947.9 date: Wed Apr 13 03:20:58 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67225E-06
Largest S eigenvalue : 6.67225E-06
Time after variat. SCF: 2677.5
Time prior to 1st pass: 2677.5
Resetting Diis
Total DFT energy = -531.963158263548
One electron energy = -1842.093510969437
Coulomb energy = 817.663852232796
Exchange-Corr. energy = -70.590226253301
Nuclear repulsion energy = 563.056726726394
Numeric. integr. density = 78.000038053899
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000014 0.000012 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000013 -0.000046 0.000035
3 O -1.691284 3.405420 -2.166360 0.000037 0.000028 -0.000046
4 C -1.729398 1.130151 1.816408 0.000022 -0.000003 0.000038
5 C 1.154320 1.316767 2.066592 0.000569 -0.000661 0.002847
6 C 2.758890 -0.378655 0.322853 0.000021 -0.000074 0.000188
7 H 4.676564 -0.361198 1.084992 -0.000009 -0.000013 -0.000013
8 C 1.920725 -3.166648 0.536139 -0.000055 -0.000104 0.000444
9 O 1.484057 -4.186468 2.525087 0.000060 0.000136 -0.000303
10 O 1.746854 -4.339264 -1.689841 -0.000003 -0.000025 -0.000085
11 N 2.880642 0.352954 -2.357253 -0.000014 0.000029 0.000026
12 H -6.348980 3.593499 -1.760466 -0.000009 0.000005 0.000004
13 H -6.488781 2.001264 1.089654 -0.000000 0.000001 0.000001
14 H -2.312110 -0.848027 1.695350 0.000000 0.000006 0.000001
15 H -2.591737 1.847185 3.549403 -0.000000 -0.000002 -0.000024
16 H 1.621265 0.785628 3.988911 -0.000585 0.000710 -0.003089
17 H 1.754813 3.270453 1.805276 0.000000 0.000000 0.000000
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 2975.1 date: Wed Apr 13 03:21:25 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66937E-06
Largest S eigenvalue : 6.66937E-06
Time after variat. SCF: 2702.0
Time prior to 1st pass: 2702.0
Resetting Diis
Total DFT energy = -531.963170530198
One electron energy = -1842.025020539714
Coulomb energy = 817.632728074308
Exchange-Corr. energy = -70.588178525122
Nuclear repulsion energy = 563.017300460330
Numeric. integr. density = 78.000037711064
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000001 0.000013 -0.000005
2 C -2.903517 2.545548 -0.393729 -0.000037 -0.000068 0.000075
3 O -1.691284 3.405420 -2.166360 0.000054 0.000043 -0.000060
4 C -1.729398 1.130151 1.816408 -0.000116 -0.000303 0.000046
5 C 1.154320 1.316767 2.066592 -0.000716 -0.000715 0.000107
6 C 2.758890 -0.378655 0.322853 0.000039 0.000157 -0.000053
7 H 4.676564 -0.361198 1.084992 0.000003 -0.000012 -0.000009
8 C 1.920725 -3.166648 0.536139 -0.000078 -0.000106 0.000434
9 O 1.484057 -4.186468 2.525087 0.000063 0.000146 -0.000277
10 O 1.746854 -4.339264 -1.689841 0.000004 -0.000012 -0.000062
11 N 2.880642 0.352954 -2.357253 0.000023 -0.000005 -0.000009
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000003 0.000008
13 H -6.488781 2.001264 1.089654 0.000008 0.000001 -0.000007
14 H -2.312110 -0.848027 1.695350 -0.000066 0.000005 -0.000004
15 H -2.591737 1.847185 3.549403 0.000007 -0.000001 -0.000006
16 H 1.621265 0.785628 3.998911 0.000017 0.000068 0.000001
17 H 1.764813 3.270453 1.805276 0.000807 0.000757 -0.000139
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 3002.4 date: Wed Apr 13 03:21:52 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65770E-06
Largest S eigenvalue : 6.65770E-06
Time after variat. SCF: 2726.7
Time prior to 1st pass: 2726.7
Resetting Diis
Total DFT energy = -531.963170555760
One electron energy = -1842.064023414387
Coulomb energy = 817.650124434695
Exchange-Corr. energy = -70.589114989598
Nuclear repulsion energy = 563.039843413531
Numeric. integr. density = 78.000038105408
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000013 0.000008 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000018 -0.000025 0.000023
3 O -1.691284 3.405420 -2.166360 0.000019 0.000015 -0.000034
4 C -1.729398 1.130151 1.816408 0.000135 0.000323 -0.000020
5 C 1.154320 1.316767 2.066592 0.000688 0.000691 -0.000101
6 C 2.758890 -0.378655 0.322853 -0.000048 -0.000201 -0.000001
7 H 4.676564 -0.361198 1.084992 -0.000013 -0.000005 0.000004
8 C 1.920725 -3.166648 0.536139 -0.000025 -0.000103 0.000376
9 O 1.484057 -4.186468 2.525087 0.000050 0.000139 -0.000270
10 O 1.746854 -4.339264 -1.689841 -0.000013 -0.000038 -0.000078
11 N 2.880642 0.352954 -2.357253 0.000010 0.000009 0.000013
12 H -6.348980 3.593499 -1.760466 -0.000009 0.000004 0.000005
13 H -6.488781 2.001264 1.089654 -0.000001 0.000004 -0.000001
14 H -2.312110 -0.848027 1.695350 0.000062 0.000002 0.000004
15 H -2.591737 1.847185 3.549403 -0.000003 -0.000003 -0.000012
16 H 1.621265 0.785628 3.998911 -0.000017 -0.000077 -0.000003
17 H 1.744813 3.270453 1.805276 -0.000800 -0.000766 0.000129
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 3030.6 date: Wed Apr 13 03:22:21 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65993E-06
Largest S eigenvalue : 6.65993E-06
Time after variat. SCF: 2752.3
Time prior to 1st pass: 2752.3
Resetting Diis
Total DFT energy = -531.963158699110
One electron energy = -1841.999626330242
Coulomb energy = 817.620764736642
Exchange-Corr. energy = -70.587086366523
Nuclear repulsion energy = 563.002789261012
Numeric. integr. density = 78.000037532324
Total iterative time = 14.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000003 0.000010 -0.000005
2 C -2.903517 2.545548 -0.393729 -0.000048 -0.000048 0.000070
3 O -1.691284 3.405420 -2.166360 0.000052 0.000037 -0.000057
4 C -1.729398 1.130151 1.816408 -0.000019 0.000005 0.000012
5 C 1.154320 1.316767 2.066592 -0.000700 -0.002774 0.000315
6 C 2.758890 -0.378655 0.322853 -0.000037 -0.000236 -0.000010
7 H 4.676564 -0.361198 1.084992 -0.000003 -0.000005 0.000001
8 C 1.920725 -3.166648 0.536139 -0.000019 -0.000102 0.000370
9 O 1.484057 -4.186468 2.525087 0.000051 0.000137 -0.000266
10 O 1.746854 -4.339264 -1.689841 -0.000008 -0.000026 -0.000074
11 N 2.880642 0.352954 -2.357253 0.000021 0.000029 0.000014
12 H -6.348980 3.593499 -1.760466 -0.000005 0.000002 0.000009
13 H -6.488781 2.001264 1.089654 0.000007 0.000004 -0.000008
14 H -2.312110 -0.848027 1.695350 -0.000004 0.000010 0.000006
15 H -2.591737 1.847185 3.549403 -0.000004 -0.000002 -0.000008
16 H 1.621265 0.785628 3.998911 -0.000012 -0.000075 0.000023
17 H 1.754813 3.280453 1.805276 0.000746 0.003020 -0.000350
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 3057.8 date: Wed Apr 13 03:22:48 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66703E-06
Largest S eigenvalue : 6.66703E-06
Time after variat. SCF: 2776.8
Time prior to 1st pass: 2776.8
Resetting Diis
Total DFT energy = -531.963158265704
One electron energy = -1842.089657366623
Coulomb energy = 817.662192804249
Exchange-Corr. energy = -70.590224458825
Nuclear repulsion energy = 563.054530755495
Numeric. integr. density = 78.000038240110
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000013 0.000011 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000007 -0.000045 0.000028
3 O -1.691284 3.405420 -2.166360 0.000021 0.000021 -0.000037
4 C -1.729398 1.130151 1.816408 0.000033 0.000012 0.000014
5 C 1.154320 1.316767 2.066592 0.000714 0.002836 -0.000323
6 C 2.758890 -0.378655 0.322853 0.000030 0.000192 -0.000045
7 H 4.676564 -0.361198 1.084992 -0.000007 -0.000012 -0.000006
8 C 1.920725 -3.166648 0.536139 -0.000085 -0.000107 0.000441
9 O 1.484057 -4.186468 2.525087 0.000062 0.000149 -0.000280
10 O 1.746854 -4.339264 -1.689841 -0.000000 -0.000024 -0.000066
11 N 2.880642 0.352954 -2.357253 0.000013 -0.000026 -0.000011
12 H -6.348980 3.593499 -1.760466 -0.000009 0.000004 0.000004
13 H -6.488781 2.001264 1.089654 0.000000 0.000002 0.000000
14 H -2.312110 -0.848027 1.695350 -0.000002 -0.000004 -0.000005
15 H -2.591737 1.847185 3.549403 0.000009 -0.000002 -0.000010
16 H 1.621265 0.785628 3.998911 0.000013 0.000066 -0.000023
17 H 1.754813 3.260453 1.805276 -0.000774 -0.003111 0.000356
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 3085.1 date: Wed Apr 13 03:23:15 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66340E-06
Largest S eigenvalue : 6.66340E-06
Time after variat. SCF: 2801.4
Time prior to 1st pass: 2801.4
Resetting Diis
Total DFT energy = -531.963171971315
One electron energy = -1842.033620669562
Coulomb energy = 817.636543051647
Exchange-Corr. energy = -70.588878007160
Nuclear repulsion energy = 563.022783653760
Numeric. integr. density = 78.000036825490
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000001 0.000010 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000044 -0.000055 0.000059
3 O -1.691284 3.405420 -2.166360 0.000042 0.000032 -0.000047
4 C -1.729398 1.130151 1.816408 -0.000013 -0.000037 0.000014
5 C 1.154320 1.316767 2.066592 0.000087 0.000330 -0.000512
6 C 2.758890 -0.378655 0.322853 -0.000041 -0.000266 -0.000030
7 H 4.676564 -0.361198 1.084992 -0.000009 0.000001 0.000002
8 C 1.920725 -3.166648 0.536139 -0.000010 -0.000094 0.000370
9 O 1.484057 -4.186468 2.525087 0.000047 0.000144 -0.000259
10 O 1.746854 -4.339264 -1.689841 -0.000016 -0.000038 -0.000079
11 N 2.880642 0.352954 -2.357253 0.000008 0.000014 0.000026
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000002 0.000008
13 H -6.488781 2.001264 1.089654 0.000006 0.000003 -0.000005
14 H -2.312110 -0.848027 1.695350 -0.000013 0.000001 0.000002
15 H -2.591737 1.847185 3.549403 0.000004 0.000000 -0.000010
16 H 1.621265 0.785628 3.998911 0.000094 0.000288 -0.000025
17 H 1.754813 3.270453 1.815276 -0.000129 -0.000349 0.000529
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 3112.4 date: Wed Apr 13 03:23:42 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66362E-06
Largest S eigenvalue : 6.66362E-06
Time after variat. SCF: 2826.1
Time prior to 1st pass: 2826.1
Resetting Diis
Total DFT energy = -531.963171894621
One electron energy = -1842.055378927969
Coulomb energy = 817.646288767406
Exchange-Corr. energy = -70.588412976410
Nuclear repulsion energy = 563.034331242353
Numeric. integr. density = 78.000038954927
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000023 0.000012 -0.000001
2 C -2.903517 2.545548 -0.393729 0.000001 -0.000034 0.000030
3 O -1.691284 3.405420 -2.166360 0.000028 0.000022 -0.000041
4 C -1.729398 1.130151 1.816408 0.000026 0.000054 0.000010
5 C 1.154320 1.316767 2.066592 -0.000109 -0.000369 0.000521
6 C 2.758890 -0.378655 0.322853 0.000033 0.000218 -0.000029
7 H 4.676564 -0.361198 1.084992 -0.000002 -0.000018 -0.000007
8 C 1.920725 -3.166648 0.536139 -0.000093 -0.000110 0.000437
9 O 1.484057 -4.186468 2.525087 0.000066 0.000142 -0.000287
10 O 1.746854 -4.339264 -1.689841 0.000008 -0.000011 -0.000059
11 N 2.880642 0.352954 -2.357253 0.000023 -0.000008 -0.000021
12 H -6.348980 3.593499 -1.760466 -0.000009 0.000004 0.000004
13 H -6.488781 2.001264 1.089654 0.000000 0.000001 -0.000001
14 H -2.312110 -0.848027 1.695350 0.000009 0.000005 -0.000001
15 H -2.591737 1.847185 3.549403 -0.000000 -0.000003 -0.000006
16 H 1.621265 0.785628 3.998911 -0.000093 -0.000295 0.000027
17 H 1.754813 3.270453 1.795276 0.000137 0.000355 -0.000543
18 H 2.177090 -3.010738 -2.934643 0.000000 0.000000 0.000000
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 3139.6 date: Wed Apr 13 03:24:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65835E-06
Largest S eigenvalue : 6.65835E-06
Time after variat. SCF: 2850.7
Time prior to 1st pass: 2850.7
Resetting Diis
Total DFT energy = -531.963171765262
One electron energy = -1842.034250485410
Coulomb energy = 817.638013450347
Exchange-Corr. energy = -70.588441118269
Nuclear repulsion energy = 563.021506388070
Numeric. integr. density = 78.000036935637
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000014 0.000009 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000018 -0.000040 0.000042
3 O -1.691284 3.405420 -2.166360 0.000024 0.000025 -0.000041
4 C -1.729398 1.130151 1.816408 0.000010 0.000007 0.000012
5 C 1.154320 1.316767 2.066592 -0.000007 -0.000014 0.000008
6 C 2.758890 -0.378655 0.322853 -0.000020 -0.000026 -0.000068
7 H 4.676564 -0.361198 1.084992 -0.000005 -0.000018 -0.000002
8 C 1.920725 -3.166648 0.536139 -0.000056 -0.000036 0.000498
9 O 1.484057 -4.186468 2.525087 0.000122 0.000123 -0.000318
10 O 1.746854 -4.339264 -1.689841 -0.000458 -0.000657 0.000464
11 N 2.880642 0.352954 -2.357253 -0.000098 0.000059 0.000003
12 H -6.348980 3.593499 -1.760466 -0.000007 0.000004 0.000007
13 H -6.488781 2.001264 1.089654 0.000003 0.000003 -0.000003
14 H -2.312110 -0.848027 1.695350 -0.000003 0.000006 0.000002
15 H -2.591737 1.847185 3.549403 0.000002 -0.000002 -0.000010
16 H 1.621265 0.785628 3.998911 -0.000002 -0.000003 0.000000
17 H 1.754813 3.270453 1.805276 0.000002 -0.000005 -0.000006
18 H 2.187090 -3.010738 -2.934643 0.000500 0.000546 -0.000595
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 3166.9 date: Wed Apr 13 03:24:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66894E-06
Largest S eigenvalue : 6.66894E-06
Time after variat. SCF: 2875.4
Time prior to 1st pass: 2875.4
Resetting Diis
Total DFT energy = -531.963171789305
One electron energy = -1842.054701647907
Coulomb energy = 817.644852455906
Exchange-Corr. energy = -70.588862797037
Nuclear repulsion energy = 563.035540199732
Numeric. integr. density = 78.000038898297
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000006 0.000012 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000027 -0.000051 0.000049
3 O -1.691284 3.405420 -2.166360 0.000045 0.000031 -0.000049
4 C -1.729398 1.130151 1.816408 0.000006 0.000011 0.000014
5 C 1.154320 1.316767 2.066592 -0.000012 -0.000013 -0.000004
6 C 2.758890 -0.378655 0.322853 0.000011 -0.000022 0.000013
7 H 4.676564 -0.361198 1.084992 -0.000007 0.000001 -0.000003
8 C 1.920725 -3.166648 0.536139 -0.000045 -0.000164 0.000302
9 O 1.484057 -4.186468 2.525087 -0.000011 0.000159 -0.000226
10 O 1.746854 -4.339264 -1.689841 0.000439 0.000606 -0.000591
11 N 2.880642 0.352954 -2.357253 0.000128 -0.000055 0.000002
12 H -6.348980 3.593499 -1.760466 -0.000007 0.000003 0.000006
13 H -6.488781 2.001264 1.089654 0.000003 0.000001 -0.000003
14 H -2.312110 -0.848027 1.695350 -0.000002 0.000001 -0.000001
15 H -2.591737 1.847185 3.549403 0.000003 -0.000001 -0.000008
16 H 1.621265 0.785628 3.998911 0.000002 -0.000006 -0.000001
17 H 1.754813 3.270453 1.805276 0.000003 -0.000000 -0.000003
18 H 2.167090 -3.010738 -2.934643 -0.000483 -0.000523 0.000525
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 3194.3 date: Wed Apr 13 03:25:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66128E-06
Largest S eigenvalue : 6.66128E-06
Time after variat. SCF: 2900.0
Time prior to 1st pass: 2900.0
Resetting Diis
Total DFT energy = -531.963164940602
One electron energy = -1842.038936768690
Coulomb energy = 817.638597109880
Exchange-Corr. energy = -70.587308809198
Nuclear repulsion energy = 563.024483527406
Numeric. integr. density = 78.000037384893
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000026 0.000009 0.000001
2 C -2.903517 2.545548 -0.393729 0.000003 -0.000035 0.000018
3 O -1.691284 3.405420 -2.166360 0.000006 0.000029 -0.000023
4 C -1.729398 1.130151 1.816408 0.000011 0.000011 0.000015
5 C 1.154320 1.316767 2.066592 -0.000012 -0.000030 0.000024
6 C 2.758890 -0.378655 0.322853 -0.000013 -0.000056 -0.000189
7 H 4.676564 -0.361198 1.084992 -0.000003 -0.000015 0.000007
8 C 1.920725 -3.166648 0.536139 0.000026 0.000200 0.000547
9 O 1.484057 -4.186468 2.525087 0.000040 0.000103 -0.000446
10 O 1.746854 -4.339264 -1.689841 -0.000639 -0.002272 0.001570
11 N 2.880642 0.352954 -2.357253 0.000071 0.000103 0.000014
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000003 0.000007
13 H -6.488781 2.001264 1.089654 0.000002 0.000003 -0.000004
14 H -2.312110 -0.848027 1.695350 -0.000006 0.000004 0.000000
15 H -2.591737 1.847185 3.549403 0.000001 -0.000002 -0.000008
16 H 1.621265 0.785628 3.998911 -0.000005 0.000000 0.000010
17 H 1.754813 3.270453 1.805276 0.000006 -0.000009 -0.000012
18 H 2.177090 -3.000738 -2.934643 0.000530 0.001921 -0.001568
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 3231.3 date: Wed Apr 13 03:25:41 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66567E-06
Largest S eigenvalue : 6.66567E-06
Time after variat. SCF: 2934.3
Time prior to 1st pass: 2934.3
Resetting Diis
Total DFT energy = -531.963165020553
One electron energy = -1842.050021102793
Coulomb energy = 817.644137459901
Exchange-Corr. energy = -70.590072381535
Nuclear repulsion energy = 563.032791003875
Numeric. integr. density = 78.000038432756
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000004 0.000013 -0.000008
2 C -2.903517 2.545548 -0.393729 -0.000043 -0.000055 0.000069
3 O -1.691284 3.405420 -2.166360 0.000062 0.000025 -0.000064
4 C -1.729398 1.130151 1.816408 0.000005 0.000007 0.000011
5 C 1.154320 1.316767 2.066592 -0.000006 0.000002 -0.000019
6 C 2.758890 -0.378655 0.322853 0.000004 0.000006 0.000131
7 H 4.676564 -0.361198 1.084992 -0.000010 -0.000003 -0.000013
8 C 1.920725 -3.166648 0.536139 -0.000127 -0.000398 0.000260
9 O 1.484057 -4.186468 2.525087 0.000072 0.000179 -0.000101
10 O 1.746854 -4.339264 -1.689841 0.000654 0.002270 -0.001768
11 N 2.880642 0.352954 -2.357253 -0.000040 -0.000098 -0.000009
12 H -6.348980 3.593499 -1.760466 -0.000009 0.000004 0.000005
13 H -6.488781 2.001264 1.089654 0.000003 0.000001 -0.000001
14 H -2.312110 -0.848027 1.695350 0.000001 0.000002 0.000000
15 H -2.591737 1.847185 3.549403 0.000004 -0.000001 -0.000009
16 H 1.621265 0.785628 3.998911 0.000005 -0.000008 -0.000010
17 H 1.754813 3.270453 1.805276 -0.000002 0.000003 0.000003
18 H 2.177090 -3.020738 -2.934643 -0.000547 -0.001945 0.001567
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 3268.3 date: Wed Apr 13 03:26:18 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66346E-06
Largest S eigenvalue : 6.66346E-06
Time after variat. SCF: 2968.7
Time prior to 1st pass: 2968.7
Resetting Diis
Total DFT energy = -531.963162020707
One electron energy = -1842.095943675878
Coulomb energy = 817.665335607760
Exchange-Corr. energy = -70.590429706376
Nuclear repulsion energy = 563.057875753788
Numeric. integr. density = 78.000038919682
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000011 0.000012 -0.000006
2 C -2.903517 2.545548 -0.393729 -0.000020 -0.000050 0.000053
3 O -1.691284 3.405420 -2.166360 0.000037 0.000027 -0.000051
4 C -1.729398 1.130151 1.816408 0.000009 0.000007 0.000012
5 C 1.154320 1.316767 2.066592 -0.000005 -0.000001 -0.000016
6 C 2.758890 -0.378655 0.322853 -0.000012 -0.000081 -0.000034
7 H 4.676564 -0.361198 1.084992 -0.000005 -0.000002 -0.000008
8 C 1.920725 -3.166648 0.536139 0.000058 0.000161 -0.000183
9 O 1.484057 -4.186468 2.525087 0.000048 0.000095 -0.000279
10 O 1.746854 -4.339264 -1.689841 0.000474 0.001398 -0.001965
11 N 2.880642 0.352954 -2.357253 0.000005 -0.000023 -0.000064
12 H -6.348980 3.593499 -1.760466 -0.000008 0.000004 0.000006
13 H -6.488781 2.001264 1.089654 0.000003 0.000002 -0.000002
14 H -2.312110 -0.848027 1.695350 -0.000001 0.000003 -0.000001
15 H -2.591737 1.847185 3.549403 0.000001 -0.000000 -0.000008
16 H 1.621265 0.785628 3.998911 0.000002 -0.000006 -0.000004
17 H 1.754813 3.270453 1.805276 -0.000002 0.000002 0.000001
18 H 2.177090 -3.010738 -2.924643 -0.000567 -0.001584 0.002552
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 3305.5 date: Wed Apr 13 03:26:56 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66358E-06
Largest S eigenvalue : 6.66358E-06
Time after variat. SCF: 3003.2
Time prior to 1st pass: 3003.2
Resetting Diis
Total DFT energy = -531.963161632811
One electron energy = -1841.992927576018
Coulomb energy = 817.617327401078
Exchange-Corr. energy = -70.586943364626
Nuclear repulsion energy = 562.999381906756
Numeric. integr. density = 78.000036923026
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000012 0.000010 -0.000001
2 C -2.903517 2.545548 -0.393729 -0.000020 -0.000039 0.000034
3 O -1.691284 3.405420 -2.166360 0.000031 0.000027 -0.000037
4 C -1.729398 1.130151 1.816408 0.000008 0.000010 0.000013
5 C 1.154320 1.316767 2.066592 -0.000014 -0.000027 0.000020
6 C 2.758890 -0.378655 0.322853 0.000003 0.000031 -0.000022
7 H 4.676564 -0.361198 1.084992 -0.000007 -0.000015 0.000002
8 C 1.920725 -3.166648 0.536139 -0.000158 -0.000358 0.000977
9 O 1.484057 -4.186468 2.525087 0.000065 0.000188 -0.000268
10 O 1.746854 -4.339264 -1.689841 -0.000465 -0.001392 0.001805
11 N 2.880642 0.352954 -2.357253 0.000026 0.000027 0.000069
12 H -6.348980 3.593499 -1.760466 -0.000007 0.000003 0.000006
13 H -6.488781 2.001264 1.089654 0.000002 0.000002 -0.000003
14 H -2.312110 -0.848027 1.695350 -0.000004 0.000003 0.000001
15 H -2.591737 1.847185 3.549403 0.000003 -0.000003 -0.000009
16 H 1.621265 0.785628 3.998911 -0.000002 -0.000003 0.000004
17 H 1.754813 3.270453 1.805276 0.000006 -0.000008 -0.000010
18 H 2.177090 -3.010738 -2.944643 0.000555 0.001548 -0.002582
19 H 4.542536 1.190189 -2.779641 0.000000 0.000000 0.000000
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 3342.5 date: Wed Apr 13 03:27:33 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66378E-06
Largest S eigenvalue : 6.66378E-06
Time after variat. SCF: 3037.5
Time prior to 1st pass: 3037.5
Resetting Diis
Total DFT energy = -531.963156509691
One electron energy = -1841.993939627242
Coulomb energy = 817.616135851701
Exchange-Corr. energy = -70.586651689000
Nuclear repulsion energy = 563.001298954850
Numeric. integr. density = 78.000037490445
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000012 0.000010 -0.000002
2 C -2.903517 2.545548 -0.393729 -0.000017 -0.000041 0.000038
3 O -1.691284 3.405420 -2.166360 0.000025 0.000040 -0.000038
4 C -1.729398 1.130151 1.816408 0.000008 0.000008 0.000012
5 C 1.154320 1.316767 2.066592 -0.000012 -0.000014 0.000001
6 C 2.758890 -0.378655 0.322853 0.000013 -0.000014 -0.000075
7 H 4.676564 -0.361198 1.084992 0.000019 0.000000 -0.000018
8 C 1.920725 -3.166648 0.536139 -0.000042 -0.000095 0.000398
9 O 1.484057 -4.186468 2.525087 0.000055 0.000148 -0.000275
10 O 1.746854 -4.339264 -1.689841 -0.000002 -0.000013 -0.000075
11 N 2.880642 0.352954 -2.357253 -0.003427 -0.001330 0.000721
12 H -6.348980 3.593499 -1.760466 -0.000009 0.000004 0.000006
13 H -6.488781 2.001264 1.089654 0.000002 0.000002 -0.000003
14 H -2.312110 -0.848027 1.695350 -0.000002 0.000003 0.000000
15 H -2.591737 1.847185 3.549403 0.000003 -0.000002 -0.000009
16 H 1.621265 0.785628 3.998911 0.000002 -0.000004 -0.000001
17 H 1.754813 3.270453 1.805276 0.000002 -0.000001 -0.000002
18 H 2.177090 -3.010738 -2.934643 -0.000000 -0.000004 -0.000028
19 H 4.552536 1.190189 -2.779641 0.003639 0.001478 -0.000708
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 3379.6 date: Wed Apr 13 03:28:10 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66315E-06
Largest S eigenvalue : 6.66315E-06
Time after variat. SCF: 3071.8
Time prior to 1st pass: 3071.8
Resetting Diis
Total DFT energy = -531.963154081569
One electron energy = -1842.089122768703
Coulomb energy = 817.659844028491
Exchange-Corr. energy = -70.589904479112
Nuclear repulsion energy = 563.056029137755
Numeric. integr. density = 78.000038367035
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000008 0.000012 -0.000005
2 C -2.903517 2.545548 -0.393729 -0.000029 -0.000048 0.000053
3 O -1.691284 3.405420 -2.166360 0.000044 0.000014 -0.000049
4 C -1.729398 1.130151 1.816408 0.000003 0.000010 0.000012
5 C 1.154320 1.316767 2.066592 -0.000009 -0.000012 0.000001
6 C 2.758890 -0.378655 0.322853 -0.000019 -0.000033 -0.000002
7 H 4.676564 -0.361198 1.084992 -0.000027 -0.000018 0.000014
8 C 1.920725 -3.166648 0.536139 -0.000057 -0.000102 0.000400
9 O 1.484057 -4.186468 2.525087 0.000055 0.000130 -0.000264
10 O 1.746854 -4.339264 -1.689841 -0.000006 -0.000033 -0.000060
11 N 2.880642 0.352954 -2.357253 0.003519 0.001392 -0.000733
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000003 0.000008
13 H -6.488781 2.001264 1.089654 0.000005 0.000003 -0.000004
14 H -2.312110 -0.848027 1.695350 -0.000002 0.000004 0.000000
15 H -2.591737 1.847185 3.549403 0.000002 -0.000001 -0.000009
16 H 1.621265 0.785628 3.998911 0.000000 -0.000005 0.000005
17 H 1.754813 3.270453 1.805276 0.000003 -0.000004 -0.000006
18 H 2.177090 -3.010738 -2.934643 0.000007 0.000021 -0.000033
19 H 4.532536 1.190189 -2.779641 -0.003708 -0.001524 0.000736
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 3406.8 date: Wed Apr 13 03:28:37 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66301E-06
Largest S eigenvalue : 6.66301E-06
Time after variat. SCF: 3096.3
Time prior to 1st pass: 3096.3
Resetting Diis
Total DFT energy = -531.963168938833
One electron energy = -1842.021485617735
Coulomb energy = 817.630936542196
Exchange-Corr. energy = -70.587969496968
Nuclear repulsion energy = 563.015349633673
Numeric. integr. density = 78.000037890832
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000009 0.000012 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000027 -0.000049 0.000051
3 O -1.691284 3.405420 -2.166360 0.000048 0.000017 -0.000050
4 C -1.729398 1.130151 1.816408 0.000007 0.000007 0.000014
5 C 1.154320 1.316767 2.066592 -0.000004 -0.000007 -0.000013
6 C 2.758890 -0.378655 0.322853 -0.000054 -0.000102 -0.000062
7 H 4.676564 -0.361198 1.084992 -0.000001 0.000001 0.000002
8 C 1.920725 -3.166648 0.536139 -0.000059 -0.000112 0.000425
9 O 1.484057 -4.186468 2.525087 0.000052 0.000126 -0.000259
10 O 1.746854 -4.339264 -1.689841 0.000001 -0.000056 -0.000051
11 N 2.880642 0.352954 -2.357253 -0.001631 -0.001071 0.000629
12 H -6.348980 3.593499 -1.760466 -0.000008 0.000004 0.000005
13 H -6.488781 2.001264 1.089654 0.000003 0.000002 -0.000002
14 H -2.312110 -0.848027 1.695350 -0.000002 0.000003 0.000000
15 H -2.591737 1.847185 3.549403 0.000002 -0.000001 -0.000009
16 H 1.621265 0.785628 3.998911 0.000000 -0.000007 -0.000007
17 H 1.754813 3.270453 1.805276 0.000002 -0.000003 -0.000005
18 H 2.177090 -3.010738 -2.934643 -0.000023 0.000040 -0.000023
19 H 4.542536 1.200189 -2.779641 0.001492 0.001059 -0.000559
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 3434.2 date: Wed Apr 13 03:29:04 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66397E-06
Largest S eigenvalue : 6.66397E-06
Time after variat. SCF: 3120.7
Time prior to 1st pass: 3120.7
Resetting Diis
Total DFT energy = -531.963169008924
One electron energy = -1842.067597106255
Coulomb energy = 817.651968383606
Exchange-Corr. energy = -70.589330523037
Nuclear repulsion energy = 563.041790236761
Numeric. integr. density = 78.000037919265
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000009 0.000010 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000024 -0.000043 0.000044
3 O -1.691284 3.405420 -2.166360 0.000023 0.000040 -0.000042
4 C -1.729398 1.130151 1.816408 0.000007 0.000011 0.000012
5 C 1.154320 1.316767 2.066592 -0.000016 -0.000019 0.000018
6 C 2.758890 -0.378655 0.322853 0.000047 0.000055 0.000004
7 H 4.676564 -0.361198 1.084992 -0.000009 -0.000019 -0.000007
8 C 1.920725 -3.166648 0.536139 -0.000044 -0.000094 0.000384
9 O 1.484057 -4.186468 2.525087 0.000060 0.000159 -0.000287
10 O 1.746854 -4.339264 -1.689841 -0.000010 0.000007 -0.000087
11 N 2.880642 0.352954 -2.357253 0.001682 0.001067 -0.000633
12 H -6.348980 3.593499 -1.760466 -0.000009 0.000003 0.000008
13 H -6.488781 2.001264 1.089654 0.000004 0.000003 -0.000005
14 H -2.312110 -0.848027 1.695350 -0.000002 0.000004 0.000001
15 H -2.591737 1.847185 3.549403 0.000002 -0.000002 -0.000009
16 H 1.621265 0.785628 3.998911 0.000001 -0.000001 0.000007
17 H 1.754813 3.270453 1.805276 0.000003 -0.000002 -0.000003
18 H 2.177090 -3.010738 -2.934643 0.000030 -0.000022 -0.000041
19 H 4.542536 1.180189 -2.779641 -0.001502 -0.001044 0.000565
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 3461.4 date: Wed Apr 13 03:29:31 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66583E-06
Largest S eigenvalue : 6.66583E-06
Time after variat. SCF: 3145.3
Time prior to 1st pass: 3145.3
Resetting Diis
Total DFT energy = -531.963170909991
One electron energy = -1842.065891142997
Coulomb energy = 817.650060900946
Exchange-Corr. energy = -70.588999297493
Nuclear repulsion energy = 563.041658629553
Numeric. integr. density = 78.000038370871
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000013 0.000011 -0.000003
2 C -2.903517 2.545548 -0.393729 -0.000019 -0.000043 0.000042
3 O -1.691284 3.405420 -2.166360 0.000028 0.000031 -0.000039
4 C -1.729398 1.130151 1.816408 0.000005 0.000008 0.000012
5 C 1.154320 1.316767 2.066592 -0.000015 0.000010 -0.000023
6 C 2.758890 -0.378655 0.322853 0.000329 0.000142 -0.000155
7 H 4.676564 -0.361198 1.084992 -0.000005 -0.000012 0.000017
8 C 1.920725 -3.166648 0.536139 -0.000051 -0.000120 0.000345
9 O 1.484057 -4.186468 2.525087 0.000058 0.000159 -0.000271
10 O 1.746854 -4.339264 -1.689841 0.000001 -0.000046 -0.000041
11 N 2.880642 0.352954 -2.357253 0.000475 0.000445 -0.000535
12 H -6.348980 3.593499 -1.760466 -0.000006 0.000003 0.000008
13 H -6.488781 2.001264 1.089654 0.000004 0.000002 -0.000004
14 H -2.312110 -0.848027 1.695350 -0.000003 0.000004 -0.000000
15 H -2.591737 1.847185 3.549403 0.000003 -0.000001 -0.000008
16 H 1.621265 0.785628 3.998911 0.000002 -0.000010 -0.000005
17 H 1.754813 3.270453 1.805276 0.000003 -0.000007 -0.000005
18 H 2.177090 -3.010738 -2.934643 -0.000013 0.000039 -0.000034
19 H 4.542536 1.190189 -2.769641 -0.000711 -0.000556 0.000685
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 3488.9 date: Wed Apr 13 03:29:59 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66111E-06
Largest S eigenvalue : 6.66111E-06
Time after variat. SCF: 3170.1
Time prior to 1st pass: 3170.1
Resetting Diis
Total DFT energy = -531.963170990967
One electron energy = -1842.023158057310
Coulomb energy = 817.632832034564
Exchange-Corr. energy = -70.588297159432
Nuclear repulsion energy = 563.015452191211
Numeric. integr. density = 78.000037406312
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000006 0.000011 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000031 -0.000049 0.000053
3 O -1.691284 3.405420 -2.166360 0.000043 0.000026 -0.000053
4 C -1.729398 1.130151 1.816408 0.000010 0.000010 0.000013
5 C 1.154320 1.316767 2.066592 -0.000004 -0.000037 0.000029
6 C 2.758890 -0.378655 0.322853 -0.000335 -0.000186 0.000096
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000005 -0.000023
8 C 1.920725 -3.166648 0.536139 -0.000052 -0.000083 0.000463
9 O 1.484057 -4.186468 2.525087 0.000054 0.000126 -0.000275
10 O 1.746854 -4.339264 -1.689841 -0.000010 -0.000003 -0.000096
11 N 2.880642 0.352954 -2.357253 -0.000453 -0.000445 0.000550
12 H -6.348980 3.593499 -1.760466 -0.000010 0.000004 0.000006
13 H -6.488781 2.001264 1.089654 0.000003 0.000002 -0.000002
14 H -2.312110 -0.848027 1.695350 -0.000002 0.000003 0.000001
15 H -2.591737 1.847185 3.549403 0.000002 -0.000002 -0.000010
16 H 1.621265 0.785628 3.998911 -0.000001 0.000002 0.000005
17 H 1.754813 3.270453 1.805276 0.000002 0.000002 -0.000004
18 H 2.177090 -3.010738 -2.934643 0.000020 -0.000022 -0.000030
19 H 4.542536 1.190189 -2.789641 0.000727 0.000565 -0.000695
20 H 1.461637 1.577424 -2.789156 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 3516.1 date: Wed Apr 13 03:30:26 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65931E-06
Largest S eigenvalue : 6.65931E-06
Time after variat. SCF: 3194.7
Time prior to 1st pass: 3194.7
Resetting Diis
Total DFT energy = -531.963161590141
One electron energy = -1842.055975821663
Coulomb energy = 817.647462133104
Exchange-Corr. energy = -70.590237586515
Nuclear repulsion energy = 563.035589684932
Numeric. integr. density = 78.000037781623
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000037 0.000020 -0.000024
2 C -2.903517 2.545548 -0.393729 -0.000107 -0.000092 0.000150
3 O -1.691284 3.405420 -2.166360 0.000045 0.000041 -0.000130
4 C -1.729398 1.130151 1.816408 0.000011 0.000008 0.000006
5 C 1.154320 1.316767 2.066592 0.000014 -0.000019 0.000027
6 C 2.758890 -0.378655 0.322853 0.000038 -0.000039 -0.000070
7 H 4.676564 -0.361198 1.084992 0.000001 -0.000008 0.000005
8 C 1.920725 -3.166648 0.536139 -0.000044 -0.000096 0.000396
9 O 1.484057 -4.186468 2.525087 0.000044 0.000126 -0.000256
10 O 1.746854 -4.339264 -1.689841 -0.000022 -0.000049 -0.000044
11 N 2.880642 0.352954 -2.357253 -0.002429 0.001572 -0.000509
12 H -6.348980 3.593499 -1.760466 -0.000011 0.000006 0.000005
13 H -6.488781 2.001264 1.089654 0.000007 0.000004 0.000001
14 H -2.312110 -0.848027 1.695350 -0.000004 0.000002 -0.000001
15 H -2.591737 1.847185 3.549403 -0.000003 -0.000000 -0.000013
16 H 1.621265 0.785628 3.998911 -0.000008 -0.000000 0.000007
17 H 1.754813 3.270453 1.805276 0.000004 -0.000007 -0.000007
18 H 2.177090 -3.010738 -2.934643 0.000031 0.000043 -0.000035
19 H 4.542536 1.190189 -2.779641 -0.000235 0.000233 -0.000068
20 H 1.471637 1.577424 -2.789156 0.002629 -0.001744 0.000560
atom: 20 xyz: 1(-) wall time: 3553.3 date: Wed Apr 13 03:31:03 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66765E-06
Largest S eigenvalue : 6.66765E-06
Time after variat. SCF: 3229.2
Time prior to 1st pass: 3229.2
Resetting Diis
Total DFT energy = -531.963161537687
One electron energy = -1842.032966078823
Coulomb energy = 817.635263378561
Exchange-Corr. energy = -70.587136027312
Nuclear repulsion energy = 563.021677189887
Numeric. integr. density = 78.000037943003
Total iterative time = 24.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000061 0.000002 0.000018
2 C -2.903517 2.545548 -0.393729 0.000069 0.000004 -0.000065
3 O -1.691284 3.405420 -2.166360 0.000022 0.000014 0.000044
4 C -1.729398 1.130151 1.816408 0.000005 0.000010 0.000020
5 C 1.154320 1.316767 2.066592 -0.000033 -0.000007 -0.000022
6 C 2.758890 -0.378655 0.322853 -0.000046 -0.000011 0.000016
7 H 4.676564 -0.361198 1.084992 -0.000014 -0.000010 -0.000011
8 C 1.920725 -3.166648 0.536139 -0.000057 -0.000104 0.000406
9 O 1.484057 -4.186468 2.525087 0.000068 0.000157 -0.000290
10 O 1.746854 -4.339264 -1.689841 0.000014 0.000002 -0.000089
11 N 2.880642 0.352954 -2.357253 0.002417 -0.001508 0.000493
12 H -6.348980 3.593499 -1.760466 -0.000004 0.000001 0.000007
13 H -6.488781 2.001264 1.089654 -0.000003 -0.000000 -0.000006
14 H -2.312110 -0.848027 1.695350 -0.000000 0.000005 0.000002
15 H -2.591737 1.847185 3.549403 0.000007 -0.000003 -0.000004
16 H 1.621265 0.785628 3.998911 0.000008 -0.000008 -0.000007
17 H 1.754813 3.270453 1.805276 0.000000 0.000001 -0.000002
18 H 2.177090 -3.010738 -2.934643 -0.000025 -0.000026 -0.000028
19 H 4.542536 1.190189 -2.779641 0.000236 -0.000224 0.000066
20 H 1.451637 1.577424 -2.789156 -0.002603 0.001706 -0.000548
atom: 20 xyz: 2(+) wall time: 3590.3 date: Wed Apr 13 03:31:40 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66664E-06
Largest S eigenvalue : 6.66664E-06
Time after variat. SCF: 3263.6
Time prior to 1st pass: 3263.6
Resetting Diis
Total DFT energy = -531.963163452628
One electron energy = -1842.021571660389
Coulomb energy = 817.633526591561
Exchange-Corr. energy = -70.587744686752
Nuclear repulsion energy = 563.012626302952
Numeric. integr. density = 78.000038121345
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000055 0.000007 0.000016
2 C -2.903517 2.545548 -0.393729 0.000032 0.000002 -0.000034
3 O -1.691284 3.405420 -2.166360 0.000024 -0.000036 0.000009
4 C -1.729398 1.130151 1.816408 0.000007 0.000004 0.000023
5 C 1.154320 1.316767 2.066592 -0.000012 0.000004 0.000000
6 C 2.758890 -0.378655 0.322853 0.000012 -0.000084 -0.000042
7 H 4.676564 -0.361198 1.084992 -0.000006 -0.000003 -0.000021
8 C 1.920725 -3.166648 0.536139 -0.000046 -0.000120 0.000442
9 O 1.484057 -4.186468 2.525087 0.000056 0.000144 -0.000281
10 O 1.746854 -4.339264 -1.689841 -0.000022 -0.000035 -0.000078
11 N 2.880642 0.352954 -2.357253 0.001862 -0.001888 0.000771
12 H -6.348980 3.593499 -1.760466 -0.000007 0.000004 0.000004
13 H -6.488781 2.001264 1.089654 -0.000005 0.000000 0.000003
14 H -2.312110 -0.848027 1.695350 -0.000004 0.000000 0.000004
15 H -2.591737 1.847185 3.549403 0.000002 -0.000002 -0.000004
16 H 1.621265 0.785628 3.998911 0.000002 -0.000008 -0.000005
17 H 1.754813 3.270453 1.805276 -0.000001 -0.000003 -0.000008
18 H 2.177090 -3.010738 -2.934643 0.000034 -0.000006 -0.000019
19 H 4.542536 1.190189 -2.779641 -0.000175 0.000128 -0.000065
20 H 1.461637 1.587424 -2.789156 -0.001698 0.001890 -0.000714
atom: 20 xyz: 2(-) wall time: 3617.6 date: Wed Apr 13 03:32:08 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66036E-06
Largest S eigenvalue : 6.66036E-06
Time after variat. SCF: 3288.1
Time prior to 1st pass: 3288.1
Resetting Diis
Total DFT energy = -531.963163574026
One electron energy = -1842.067544776050
Coulomb energy = 817.649365013119
Exchange-Corr. energy = -70.589558642524
Nuclear repulsion energy = 563.044574831428
Numeric. integr. density = 78.000037654508
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 0.000036 0.000015 -0.000024
2 C -2.903517 2.545548 -0.393729 -0.000081 -0.000093 0.000127
3 O -1.691284 3.405420 -2.166360 0.000047 0.000091 -0.000099
4 C -1.729398 1.130151 1.816408 0.000009 0.000014 0.000002
5 C 1.154320 1.316767 2.066592 -0.000008 -0.000031 0.000005
6 C 2.758890 -0.378655 0.322853 -0.000021 0.000036 -0.000013
7 H 4.676564 -0.361198 1.084992 -0.000005 -0.000015 0.000015
8 C 1.920725 -3.166648 0.536139 -0.000056 -0.000084 0.000366
9 O 1.484057 -4.186468 2.525087 0.000056 0.000140 -0.000265
10 O 1.746854 -4.339264 -1.689841 0.000013 -0.000014 -0.000059
11 N 2.880642 0.352954 -2.357253 -0.001877 0.001911 -0.000784
12 H -6.348980 3.593499 -1.760466 -0.000008 0.000002 0.000009
13 H -6.488781 2.001264 1.089654 0.000012 0.000004 -0.000009
14 H -2.312110 -0.848027 1.695350 -0.000000 0.000006 -0.000004
15 H -2.591737 1.847185 3.549403 0.000003 -0.000001 -0.000014
16 H 1.621265 0.785628 3.998911 -0.000001 -0.000000 0.000004
17 H 1.754813 3.270453 1.805276 0.000006 -0.000002 -0.000001
18 H 2.177090 -3.010738 -2.934643 -0.000028 0.000023 -0.000046
19 H 4.542536 1.190189 -2.779641 0.000183 -0.000121 0.000065
20 H 1.461637 1.567424 -2.789156 0.001722 -0.001883 0.000724
atom: 20 xyz: 3(+) wall time: 3644.9 date: Wed Apr 13 03:32:35 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66717E-06
Largest S eigenvalue : 6.66717E-06
Time after variat. SCF: 3312.8
Time prior to 1st pass: 3312.8
Resetting Diis
Total DFT energy = -531.963170413012
One electron energy = -1842.072211241076
Coulomb energy = 817.651977728737
Exchange-Corr. energy = -70.589016619225
Nuclear repulsion energy = 563.046079718552
Numeric. integr. density = 78.000036184128
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000013 0.000011 -0.000004
2 C -2.903517 2.545548 -0.393729 0.000006 -0.000051 0.000038
3 O -1.691284 3.405420 -2.166360 -0.000004 0.000045 -0.000073
4 C -1.729398 1.130151 1.816408 0.000018 0.000010 0.000008
5 C 1.154320 1.316767 2.066592 -0.000016 -0.000016 0.000024
6 C 2.758890 -0.378655 0.322853 -0.000304 0.000223 -0.000176
7 H 4.676564 -0.361198 1.084992 -0.000002 0.000018 -0.000060
8 C 1.920725 -3.166648 0.536139 -0.000063 -0.000109 0.000376
9 O 1.484057 -4.186468 2.525087 0.000065 0.000148 -0.000273
10 O 1.746854 -4.339264 -1.689841 -0.000021 -0.000035 -0.000053
11 N 2.880642 0.352954 -2.357253 -0.000290 0.000525 -0.000581
12 H -6.348980 3.593499 -1.760466 -0.000007 0.000004 0.000006
13 H -6.488781 2.001264 1.089654 0.000002 0.000002 -0.000002
14 H -2.312110 -0.848027 1.695350 -0.000003 0.000004 -0.000001
15 H -2.591737 1.847185 3.549403 0.000001 -0.000002 -0.000009
16 H 1.621265 0.785628 3.998911 -0.000003 -0.000003 0.000009
17 H 1.754813 3.270453 1.805276 0.000002 -0.000009 -0.000012
18 H 2.177090 -3.010738 -2.934643 0.000032 0.000018 -0.000030
19 H 4.542536 1.190189 -2.779641 0.000058 -0.000078 0.000018
20 H 1.461637 1.577424 -2.779156 0.000539 -0.000707 0.000793
atom: 20 xyz: 3(-) wall time: 3672.1 date: Wed Apr 13 03:33:02 2016
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65985E-06
Largest S eigenvalue : 6.65985E-06
Time after variat. SCF: 3337.4
Time prior to 1st pass: 3337.4
Resetting Diis
Total DFT energy = -531.963170430761
One electron energy = -1842.016817385773
Coulomb energy = 817.630896071335
Exchange-Corr. energy = -70.588280168934
Nuclear repulsion energy = 563.011031052612
Numeric. integr. density = 78.000039475096
Total iterative time = 14.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 N -5.454368 2.823210 -0.271049 -0.000004 0.000010 -0.000004
2 C -2.903517 2.545548 -0.393729 -0.000057 -0.000041 0.000058
3 O -1.691284 3.405420 -2.166360 0.000075 0.000011 -0.000018
4 C -1.729398 1.130151 1.816408 -0.000002 0.000008 0.000016
5 C 1.154320 1.316767 2.066592 -0.000004 -0.000010 -0.000019
6 C 2.758890 -0.378655 0.322853 0.000294 -0.000266 0.000117
7 H 4.676564 -0.361198 1.084992 -0.000009 -0.000036 0.000054
8 C 1.920725 -3.166648 0.536139 -0.000039 -0.000094 0.000432
9 O 1.484057 -4.186468 2.525087 0.000047 0.000136 -0.000273
10 O 1.746854 -4.339264 -1.689841 0.000012 -0.000014 -0.000084
11 N 2.880642 0.352954 -2.357253 0.000327 -0.000526 0.000596
12 H -6.348980 3.593499 -1.760466 -0.000007 0.000003 0.000007
13 H -6.488781 2.001264 1.089654 0.000004 0.000002 -0.000005
14 H -2.312110 -0.848027 1.695350 -0.000002 0.000003 0.000001
15 H -2.591737 1.847185 3.549403 0.000004 -0.000001 -0.000010
16 H 1.621265 0.785628 3.998911 0.000004 -0.000005 -0.000009
17 H 1.754813 3.270453 1.805276 0.000002 0.000003 0.000003
18 H 2.177090 -3.010738 -2.934643 -0.000026 0.000000 -0.000034
19 H 4.542536 1.190189 -2.779641 -0.000053 0.000085 -0.000020
20 H 1.461637 1.577424 -2.799156 -0.000566 0.000733 -0.000806
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.7518 -0.0143 -0.0367 -0.3173 0.0470 -0.0169 -0.0702 -0.0188
2 -0.0143 0.2257 -0.3619 0.0287 -0.0765 0.0420 -0.0256 0.0209
3 -0.0367 -0.3619 0.6727 -0.0102 0.0401 -0.1169 0.0683 0.0041
4 -0.3173 0.0287 -0.0102 0.7026 0.0296 -0.1516 -0.2376 -0.0926
5 0.0470 -0.0765 0.0401 0.0296 0.3600 -0.2407 -0.0972 -0.1650
6 -0.0169 0.0420 -0.1169 -0.1516 -0.2407 0.6815 0.2059 0.1729
7 -0.0702 -0.0256 0.0683 -0.2376 -0.0972 0.2059 0.3020 0.1159
8 -0.0188 0.0209 0.0041 -0.0926 -0.1650 0.1729 0.1159 0.1431
9 0.0557 0.0045 -0.0048 0.1953 0.1719 -0.4212 -0.2703 -0.2093
10 -0.0208 0.0222 -0.0318 -0.1170 0.0198 -0.0247 0.0157 -0.0123
11 0.0119 0.0036 0.0071 0.0171 -0.1049 0.0206 -0.0023 0.0076
12 -0.0101 0.0052 0.0031 -0.0304 0.0261 -0.1275 0.0012 0.0298
13 0.0006 -0.0005 -0.0002 -0.0125 0.0049 -0.0124 -0.0003 -0.0027
14 0.0011 -0.0012 0.0040 0.0184 0.0019 -0.0036 -0.0015 -0.0008
15 -0.0031 0.0039 -0.0039 -0.0255 -0.0050 -0.0028 -0.0006 -0.0016
16 0.0000 -0.0003 -0.0002 -0.0018 0.0006 0.0009 0.0006 0.0003
17 -0.0015 -0.0001 0.0004 0.0032 0.0009 -0.0031 -0.0019 0.0005
18 0.0003 0.0008 -0.0016 -0.0019 -0.0024 0.0062 0.0046 -0.0008
19 0.0002 0.0000 -0.0002 -0.0008 -0.0007 0.0014 0.0005 0.0006
20 0.0000 -0.0001 0.0002 0.0002 0.0003 -0.0007 -0.0001 -0.0002
21 -0.0000 -0.0002 0.0004 0.0004 0.0005 -0.0012 -0.0006 0.0001
22 -0.0010 -0.0001 0.0001 0.0016 0.0010 -0.0019 -0.0014 -0.0008
23 -0.0020 0.0004 -0.0007 0.0023 -0.0012 0.0008 -0.0016 0.0005
24 0.0003 0.0002 -0.0013 -0.0013 -0.0009 0.0058 0.0021 0.0003
25 0.0006 0.0002 -0.0004 -0.0008 -0.0008 0.0032 0.0013 0.0007
26 0.0014 -0.0002 0.0001 -0.0020 -0.0000 0.0005 0.0015 -0.0002
27 -0.0007 -0.0000 0.0007 0.0013 0.0007 -0.0032 -0.0018 -0.0001
28 0.0007 0.0001 0.0000 -0.0011 -0.0004 0.0001 0.0009 0.0002
29 0.0015 -0.0001 0.0002 -0.0018 0.0000 0.0001 0.0017 -0.0002
30 -0.0004 -0.0002 0.0011 0.0016 0.0016 -0.0045 -0.0021 -0.0006
31 -0.0044 -0.0003 0.0016 0.0085 0.0045 -0.0089 -0.0112 0.0039
32 0.0034 0.0004 -0.0013 -0.0040 -0.0031 0.0060 0.0082 0.0012
33 0.0000 -0.0005 0.0008 -0.0001 0.0016 -0.0026 0.0016 -0.0017
34 -0.1553 0.0739 -0.1368 -0.0166 0.0165 -0.0326 0.0072 -0.0011
35 0.0670 -0.0793 0.1450 0.0103 -0.0004 -0.0012 -0.0040 -0.0055
36 -0.1396 0.1537 -0.2979 -0.0015 -0.0029 0.0058 0.0008 -0.0016
37 -0.1847 -0.0863 0.1489 -0.0087 -0.0204 0.0296 -0.0073 0.0026
38 -0.0894 -0.0938 0.1592 -0.0024 -0.0043 -0.0074 0.0034 0.0067
39 0.1474 0.1549 -0.2575 0.0033 -0.0055 -0.0020 -0.0014 0.0019
40 -0.0013 -0.0001 -0.0011 0.0031 0.0119 0.0050 0.0001 -0.0006
41 0.0019 0.0016 0.0005 -0.0063 -0.0183 0.0027 0.0019 0.0011
42 -0.0008 -0.0014 0.0001 0.0091 0.0291 0.0027 -0.0012 -0.0017
43 -0.0015 0.0011 -0.0006 0.0055 -0.0084 -0.0077 0.0007 0.0024
44 -0.0002 0.0000 -0.0006 -0.0075 0.0071 0.0159 0.0009 -0.0039
45 -0.0022 0.0015 0.0030 0.0166 -0.0108 -0.0266 -0.0035 0.0045
46 -0.0007 0.0013 -0.0016 -0.0065 -0.0032 0.0021 0.0011 0.0003
47 -0.0003 0.0002 -0.0002 -0.0005 -0.0003 0.0010 0.0009 0.0002
48 0.0005 -0.0002 -0.0000 -0.0015 -0.0000 0.0014 -0.0001 0.0001
49 0.0006 0.0002 -0.0001 -0.0010 -0.0022 0.0026 0.0018 0.0014
50 0.0005 -0.0000 -0.0001 -0.0020 -0.0002 0.0021 0.0015 0.0008
51 0.0012 -0.0001 -0.0003 -0.0023 -0.0010 0.0014 0.0007 0.0005
52 -0.0004 -0.0001 0.0001 0.0005 0.0006 -0.0003 -0.0010 -0.0003
53 -0.0015 -0.0002 0.0005 0.0023 0.0010 -0.0025 -0.0028 0.0002
54 0.0000 0.0001 -0.0003 -0.0000 -0.0006 0.0009 0.0003 0.0000
55 -0.0002 -0.0001 0.0001 0.0006 0.0003 -0.0007 -0.0009 0.0013
56 0.0000 0.0001 -0.0000 -0.0002 -0.0003 0.0003 0.0013 -0.0012
57 -0.0004 0.0000 0.0001 0.0006 0.0003 -0.0006 -0.0008 0.0002
58 0.0049 0.0009 -0.0021 -0.0088 -0.0048 0.0108 0.0012 0.0013
59 -0.0046 -0.0004 0.0020 0.0056 0.0048 -0.0081 -0.0011 -0.0064
60 -0.0004 0.0001 -0.0000 0.0032 -0.0005 -0.0010 -0.0040 0.0017
9 10 11 12 13 14 15 16
1 0.0557 -0.0208 0.0119 -0.0101 0.0006 0.0011 -0.0031 0.0000
2 0.0045 0.0222 0.0036 0.0052 -0.0005 -0.0012 0.0039 -0.0003
3 -0.0048 -0.0318 0.0071 0.0031 -0.0002 0.0040 -0.0039 -0.0002
4 0.1953 -0.1170 0.0171 -0.0304 -0.0125 0.0184 -0.0255 -0.0018
5 0.1719 0.0198 -0.1049 0.0261 0.0049 0.0019 -0.0050 0.0006
6 -0.4212 -0.0247 0.0206 -0.1275 -0.0124 -0.0036 -0.0028 0.0009
7 -0.2703 0.0157 -0.0023 0.0012 -0.0003 -0.0015 -0.0006 0.0006
8 -0.2093 -0.0123 0.0076 0.0298 -0.0027 -0.0008 -0.0016 0.0003
9 0.4596 0.0168 0.0274 -0.0298 0.0056 -0.0007 0.0025 0.0006
10 0.0168 0.4928 0.0081 -0.0320 -0.1708 -0.0100 -0.0077 -0.0193
11 0.0274 0.0081 0.5277 0.0336 -0.0107 -0.0808 0.0001 0.0179
12 -0.0298 -0.0320 0.0336 0.5054 -0.0043 -0.0013 -0.0811 0.0200
13 0.0056 -0.1708 -0.0107 -0.0043 0.4539 0.0286 0.0213 -0.1021
14 -0.0007 -0.0100 -0.0808 -0.0013 0.0286 0.5607 -0.0565 0.0316
15 0.0025 -0.0077 0.0001 -0.0811 0.0213 -0.0565 0.5393 0.0243
16 0.0006 -0.0193 0.0179 0.0200 -0.1021 0.0316 0.0243 0.5480
17 0.0008 0.0019 0.0010 0.0036 0.0256 -0.1099 -0.0213 -0.0004
18 -0.0042 0.0014 0.0052 0.0043 0.0237 -0.0276 -0.0993 0.0454
19 -0.0010 -0.0002 0.0031 0.0031 -0.0192 0.0002 -0.0032 -0.2705
20 0.0001 0.0011 -0.0022 -0.0025 0.0213 0.0005 0.0053 -0.0135
21 0.0008 0.0015 -0.0025 -0.0012 0.0197 -0.0001 0.0042 -0.0826
22 0.0015 0.0018 0.0026 0.0001 0.0098 0.0190 -0.0049 -0.0983
23 -0.0002 0.0006 0.0013 0.0021 0.0003 -0.0273 -0.0127 -0.0137
24 -0.0042 -0.0011 0.0014 -0.0013 -0.0073 -0.0178 0.0030 -0.0060
25 -0.0023 -0.0019 -0.0003 -0.0007 -0.0021 -0.0016 0.0019 0.0150
26 -0.0006 -0.0001 -0.0003 -0.0003 -0.0012 0.0012 0.0014 -0.0100
27 0.0025 0.0004 -0.0008 0.0013 0.0014 -0.0021 -0.0029 0.0069
28 -0.0002 -0.0005 0.0005 0.0003 -0.0035 -0.0032 0.0013 0.0212
29 -0.0002 -0.0004 -0.0004 -0.0000 -0.0036 -0.0034 0.0015 -0.0096
30 0.0037 0.0004 -0.0007 0.0001 -0.0023 -0.0029 0.0017 -0.0019
31 0.0071 0.0007 -0.0007 -0.0002 0.0027 -0.0081 0.0171 -0.1001
32 -0.0045 -0.0008 0.0006 -0.0005 -0.0022 0.0066 -0.0165 0.0068
33 0.0039 -0.0006 -0.0003 0.0008 0.0019 0.0069 -0.0302 -0.0045
34 0.0005 -0.0054 -0.0005 0.0035 0.0004 0.0009 -0.0013 0.0001
35 0.0010 0.0025 0.0041 -0.0000 -0.0002 0.0002 0.0007 -0.0001
36 -0.0023 0.0009 0.0009 0.0014 0.0001 0.0004 0.0007 -0.0002
37 -0.0008 0.0008 0.0011 -0.0000 -0.0002 -0.0004 -0.0001 0.0002
38 0.0006 0.0000 0.0002 0.0009 0.0000 -0.0008 -0.0002 0.0001
39 0.0055 -0.0013 0.0007 0.0005 0.0005 -0.0003 -0.0005 0.0002
40 -0.0013 -0.0637 -0.0642 -0.0065 -0.0116 -0.0326 -0.0015 0.0021
41 0.0006 -0.0670 -0.2815 -0.0170 -0.0034 -0.0009 -0.0000 -0.0004
42 -0.0051 -0.0060 -0.0123 -0.0448 0.0001 -0.0020 -0.0000 0.0006
43 -0.0011 -0.0891 0.0370 0.0858 -0.0165 0.0141 0.0261 -0.0053
44 0.0031 0.0377 -0.0744 -0.0764 -0.0009 0.0007 0.0032 0.0002
45 -0.0020 0.0864 -0.0774 -0.2284 -0.0016 0.0017 0.0029 -0.0007
46 -0.0004 -0.0133 0.0104 -0.0314 -0.0591 0.0143 -0.0558 0.0022
47 0.0001 -0.0009 0.0007 -0.0040 0.0147 -0.0671 0.0657 -0.0038
48 -0.0000 -0.0014 0.0012 -0.0026 -0.0567 0.0633 -0.2802 -0.0025
49 -0.0013 -0.0125 -0.0313 0.0033 -0.0702 -0.0703 0.0104 0.0043
50 -0.0010 -0.0026 -0.0003 -0.0001 -0.0707 -0.2805 0.0319 -0.0034
51 -0.0003 -0.0020 -0.0046 0.0002 0.0098 0.0349 -0.0516 -0.0037
52 0.0004 0.0002 -0.0002 -0.0001 0.0002 -0.0000 0.0006 -0.0015
53 0.0021 0.0003 0.0002 0.0002 -0.0003 -0.0016 0.0022 -0.0009
54 -0.0007 0.0000 -0.0001 -0.0000 0.0005 0.0013 -0.0018 -0.0008
55 0.0005 0.0002 -0.0001 0.0000 -0.0002 -0.0001 0.0000 0.0016
56 -0.0004 -0.0000 -0.0002 0.0001 0.0006 0.0006 -0.0015 -0.0051
57 0.0007 -0.0002 -0.0001 -0.0001 -0.0005 0.0023 -0.0026 0.0332
58 -0.0087 0.0003 -0.0001 -0.0007 0.0024 -0.0006 0.0024 0.0042
59 0.0054 -0.0001 -0.0005 0.0010 -0.0002 0.0017 -0.0002 0.0016
60 -0.0027 0.0010 0.0001 -0.0004 -0.0006 -0.0003 0.0021 -0.0299
17 18 19 20 21 22 23 24
1 -0.0015 0.0003 0.0002 0.0000 -0.0000 -0.0010 -0.0020 0.0003
2 -0.0001 0.0008 0.0000 -0.0001 -0.0002 -0.0001 0.0004 0.0002
3 0.0004 -0.0016 -0.0002 0.0002 0.0004 0.0001 -0.0007 -0.0013
4 0.0032 -0.0019 -0.0008 0.0002 0.0004 0.0016 0.0023 -0.0013
5 0.0009 -0.0024 -0.0007 0.0003 0.0005 0.0010 -0.0012 -0.0009
6 -0.0031 0.0062 0.0014 -0.0007 -0.0012 -0.0019 0.0008 0.0058
7 -0.0019 0.0046 0.0005 -0.0001 -0.0006 -0.0014 -0.0016 0.0021
8 0.0005 -0.0008 0.0006 -0.0002 0.0001 -0.0008 0.0005 0.0003
9 0.0008 -0.0042 -0.0010 0.0001 0.0008 0.0015 -0.0002 -0.0042
10 0.0019 0.0014 -0.0002 0.0011 0.0015 0.0018 0.0006 -0.0011
11 0.0010 0.0052 0.0031 -0.0022 -0.0025 0.0026 0.0013 0.0014
12 0.0036 0.0043 0.0031 -0.0025 -0.0012 0.0001 0.0021 -0.0013
13 0.0256 0.0237 -0.0192 0.0213 0.0197 0.0098 0.0003 -0.0073
14 -0.1099 -0.0276 0.0002 0.0005 -0.0001 0.0190 -0.0273 -0.0178
15 -0.0213 -0.0993 -0.0032 0.0053 0.0042 -0.0049 -0.0127 0.0030
16 -0.0004 0.0454 -0.2705 -0.0135 -0.0826 -0.0983 -0.0137 -0.0060
17 0.4296 -0.0003 -0.0043 -0.0466 0.0004 -0.0121 -0.1337 -0.0174
18 -0.0003 0.4910 -0.0888 -0.0035 -0.0769 0.0016 0.0059 -0.0688
19 -0.0043 -0.0888 0.2920 0.0067 0.0915 -0.0121 -0.0017 -0.0047
20 -0.0466 -0.0035 0.0067 0.0533 -0.0003 -0.0343 -0.0010 -0.0113
21 0.0004 -0.0769 0.0915 -0.0003 0.0975 -0.0012 -0.0022 0.0002
22 -0.0121 0.0016 -0.0121 -0.0343 -0.0012 0.2729 0.1125 -0.1049
23 -0.1337 0.0059 -0.0017 -0.0010 -0.0022 0.1125 0.5885 -0.1751
24 -0.0174 -0.0688 -0.0047 -0.0113 0.0002 -0.1049 -0.1751 0.9084
25 -0.0091 0.0119 0.0025 0.0039 0.0003 -0.1041 -0.0707 0.1134
26 -0.0101 0.0322 -0.0008 -0.0012 0.0007 -0.0679 -0.2537 0.2491
27 0.0148 -0.0085 0.0009 0.0011 -0.0002 0.1076 0.2617 -0.5440
28 -0.0130 -0.0074 0.0003 0.0036 0.0003 -0.0652 -0.0274 -0.0118
29 -0.0217 -0.0298 -0.0016 -0.0045 -0.0008 -0.0316 -0.1884 -0.0601
30 -0.0126 -0.0184 -0.0005 -0.0015 0.0007 -0.0182 -0.1065 -0.2226
31 0.0033 0.0087 0.0039 0.0111 -0.0287 0.0002 -0.0072 0.0015
32 -0.0767 0.0582 -0.0003 -0.0013 0.0055 -0.0011 -0.0149 0.0140
33 0.0130 -0.1733 0.0014 0.0089 -0.0220 0.0036 0.0091 -0.0182
34 -0.0002 -0.0003 0.0000 0.0000 0.0001 -0.0002 -0.0003 -0.0002
35 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0003 0.0000
36 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002
37 -0.0002 0.0005 0.0001 -0.0000 -0.0001 -0.0002 -0.0001 0.0005
38 -0.0002 0.0001 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0002
39 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0002
40 -0.0011 0.0002 0.0006 -0.0000 -0.0003 -0.0019 0.0005 0.0047
41 0.0001 -0.0002 0.0003 0.0001 0.0001 0.0013 0.0005 -0.0035
42 0.0012 0.0001 0.0001 -0.0000 -0.0000 -0.0000 -0.0012 0.0033
43 -0.0018 -0.0026 -0.0009 0.0011 0.0009 -0.0005 -0.0019 -0.0001
44 0.0001 -0.0001 -0.0001 0.0001 -0.0001 -0.0003 0.0008 -0.0005
45 0.0004 0.0009 -0.0005 0.0000 -0.0001 -0.0001 0.0004 -0.0004
46 -0.0053 0.0160 0.0006 -0.0007 0.0009 0.0002 0.0000 -0.0006
47 0.0046 -0.0185 -0.0003 0.0013 0.0001 0.0001 0.0011 -0.0029
48 0.0052 -0.0215 0.0004 0.0004 0.0010 0.0003 -0.0000 -0.0039
49 0.0179 -0.0026 0.0008 -0.0003 -0.0006 -0.0027 -0.0001 0.0029
50 -0.0214 0.0018 0.0002 0.0003 0.0003 0.0033 0.0003 -0.0036
51 -0.0242 -0.0000 -0.0004 0.0009 0.0004 0.0041 0.0008 -0.0033
52 -0.0002 -0.0040 0.0001 -0.0010 0.0000 -0.0006 0.0064 0.0098
53 -0.0031 -0.0160 0.0003 -0.0006 0.0010 0.0077 0.0299 0.0143
54 -0.0056 -0.0006 0.0001 0.0006 -0.0005 0.0108 0.0260 -0.0580
55 0.0010 -0.0037 0.0023 0.0009 -0.0016 0.0008 0.0003 -0.0001
56 -0.0078 -0.0033 0.0004 0.0010 0.0005 -0.0007 -0.0009 0.0021
57 0.0164 -0.0126 0.0001 -0.0004 0.0020 0.0000 -0.0019 -0.0059
58 -0.0014 -0.0043 0.0008 0.0001 0.0008 0.0007 0.0004 -0.0005
59 -0.0060 -0.0015 -0.0000 0.0006 -0.0018 0.0005 -0.0018 0.0038
60 0.0244 -0.0146 0.0004 0.0027 -0.0057 -0.0012 -0.0007 -0.0028
25 26 27 28 29 30 31 32
1 0.0006 0.0014 -0.0007 0.0007 0.0015 -0.0004 -0.0044 0.0034
2 0.0002 -0.0002 -0.0000 0.0001 -0.0001 -0.0002 -0.0003 0.0004
3 -0.0004 0.0001 0.0007 0.0000 0.0002 0.0011 0.0016 -0.0013
4 -0.0008 -0.0020 0.0013 -0.0011 -0.0018 0.0016 0.0085 -0.0040
5 -0.0008 -0.0000 0.0007 -0.0004 0.0000 0.0016 0.0045 -0.0031
6 0.0032 0.0005 -0.0032 0.0001 0.0001 -0.0045 -0.0089 0.0060
7 0.0013 0.0015 -0.0018 0.0009 0.0017 -0.0021 -0.0112 0.0082
8 0.0007 -0.0002 -0.0001 0.0002 -0.0002 -0.0006 0.0039 0.0012
9 -0.0023 -0.0006 0.0025 -0.0002 -0.0002 0.0037 0.0071 -0.0045
10 -0.0019 -0.0001 0.0004 -0.0005 -0.0004 0.0004 0.0007 -0.0008
11 -0.0003 -0.0003 -0.0008 0.0005 -0.0004 -0.0007 -0.0007 0.0006
12 -0.0007 -0.0003 0.0013 0.0003 -0.0000 0.0001 -0.0002 -0.0005
13 -0.0021 -0.0012 0.0014 -0.0035 -0.0036 -0.0023 0.0027 -0.0022
14 -0.0016 0.0012 -0.0021 -0.0032 -0.0034 -0.0029 -0.0081 0.0066
15 0.0019 0.0014 -0.0029 0.0013 0.0015 0.0017 0.0171 -0.0165
16 0.0150 -0.0100 0.0069 0.0212 -0.0096 -0.0019 -0.1001 0.0068
17 -0.0091 -0.0101 0.0148 -0.0130 -0.0217 -0.0126 0.0033 -0.0767
18 0.0119 0.0322 -0.0085 -0.0074 -0.0298 -0.0184 0.0087 0.0582
19 0.0025 -0.0008 0.0009 0.0003 -0.0016 -0.0005 0.0039 -0.0003
20 0.0039 -0.0012 0.0011 0.0036 -0.0045 -0.0015 0.0111 -0.0013
21 0.0003 0.0007 -0.0002 0.0003 -0.0008 0.0007 -0.0287 0.0055
22 -0.1041 -0.0679 0.1076 -0.0652 -0.0316 -0.0182 0.0002 -0.0011
23 -0.0707 -0.2537 0.2617 -0.0274 -0.1884 -0.1065 -0.0072 -0.0149
24 0.1134 0.2491 -0.5440 -0.0118 -0.0601 -0.2226 0.0015 0.0140
25 0.0657 0.0784 -0.1279 0.0153 0.0058 0.0073 0.0004 -0.0041
26 0.0784 0.2403 -0.2837 0.0055 0.0392 -0.0077 -0.0049 -0.0064
27 -0.1279 -0.2837 0.6634 0.0149 0.0135 -0.1060 0.0054 0.0093
28 0.0153 0.0055 0.0149 0.0722 0.1091 -0.0439 0.0051 -0.0082
29 0.0058 0.0392 0.0135 0.1091 0.4319 -0.0569 -0.0049 -0.0200
30 0.0073 -0.0077 -0.1060 -0.0439 -0.0569 0.5185 0.0085 0.0210
31 0.0004 -0.0049 0.0054 0.0051 -0.0049 0.0085 0.6963 -0.0242
32 -0.0041 -0.0064 0.0093 -0.0082 -0.0200 0.0210 -0.0242 0.4000
33 0.0013 0.0056 -0.0004 0.0004 0.0003 0.0044 -0.0322 -0.1848
34 0.0000 0.0001 0.0001 0.0000 0.0001 0.0002 0.0008 -0.0006
35 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0001 -0.0006 0.0003
36 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0001 -0.0000 -0.0000
37 0.0002 0.0001 -0.0003 0.0000 -0.0001 -0.0003 0.0004 -0.0001
38 -0.0001 0.0001 -0.0001 -0.0001 -0.0000 -0.0000 0.0002 -0.0004
39 0.0000 0.0000 -0.0001 -0.0001 -0.0000 -0.0002 -0.0001 0.0000
40 0.0010 0.0008 -0.0016 -0.0000 -0.0000 -0.0014 -0.0001 0.0004
41 0.0005 -0.0013 0.0007 0.0002 0.0011 0.0021 -0.0002 -0.0001
42 0.0007 0.0004 -0.0014 -0.0002 -0.0003 -0.0012 0.0001 -0.0002
43 0.0003 0.0005 -0.0005 0.0003 0.0006 0.0004 0.0001 -0.0001
44 0.0000 -0.0002 0.0005 0.0001 -0.0001 0.0002 0.0001 0.0000
45 0.0000 -0.0003 0.0004 0.0001 -0.0003 -0.0000 0.0001 0.0001
46 -0.0004 0.0003 0.0002 0.0003 0.0003 -0.0001 -0.0010 0.0029
47 -0.0002 -0.0014 0.0014 -0.0001 0.0003 0.0014 0.0019 -0.0013
48 -0.0003 0.0007 0.0029 -0.0002 0.0000 0.0015 0.0031 -0.0027
49 0.0007 0.0004 -0.0003 0.0009 0.0013 0.0008 0.0006 -0.0007
50 -0.0005 -0.0006 0.0007 -0.0004 -0.0001 -0.0004 0.0004 0.0027
51 -0.0009 0.0001 0.0014 -0.0012 -0.0013 -0.0010 -0.0008 0.0011
52 0.0067 -0.0018 -0.0046 -0.0448 -0.0631 0.0528 -0.0113 0.0057
53 -0.0016 -0.0038 -0.0172 -0.0647 -0.2271 0.1669 0.0055 0.0100
54 -0.0009 -0.0047 -0.0005 0.0469 0.1395 -0.1885 -0.0011 -0.0025
55 0.0000 0.0009 -0.0006 0.0002 0.0010 -0.0007 -0.3473 -0.1361
56 -0.0004 -0.0016 0.0014 0.0006 -0.0031 0.0018 -0.1657 -0.1069
57 0.0002 0.0016 0.0002 0.0005 -0.0022 0.0027 0.0464 0.0445
58 -0.0012 -0.0016 0.0017 -0.0018 -0.0025 0.0022 -0.2423 0.1540
59 0.0000 0.0002 -0.0008 -0.0018 -0.0011 -0.0010 0.1869 -0.1899
60 0.0009 0.0006 -0.0000 -0.0016 -0.0010 0.0016 -0.0308 0.0526
33 34 35 36 37 38 39 40
1 0.0000 -0.1553 0.0670 -0.1396 -0.1847 -0.0894 0.1474 -0.0013
2 -0.0005 0.0739 -0.0793 0.1537 -0.0863 -0.0938 0.1549 -0.0001
3 0.0008 -0.1368 0.1450 -0.2979 0.1489 0.1592 -0.2575 -0.0011
4 -0.0001 -0.0166 0.0103 -0.0015 -0.0087 -0.0024 0.0033 0.0031
5 0.0016 0.0165 -0.0004 -0.0029 -0.0204 -0.0043 -0.0055 0.0119
6 -0.0026 -0.0326 -0.0012 0.0058 0.0296 -0.0074 -0.0020 0.0050
7 0.0016 0.0072 -0.0040 0.0008 -0.0073 0.0034 -0.0014 0.0001
8 -0.0017 -0.0011 -0.0055 -0.0016 0.0026 0.0067 0.0019 -0.0006
9 0.0039 0.0005 0.0010 -0.0023 -0.0008 0.0006 0.0055 -0.0013
10 -0.0006 -0.0054 0.0025 0.0009 0.0008 0.0000 -0.0013 -0.0637
11 -0.0003 -0.0005 0.0041 0.0009 0.0011 0.0002 0.0007 -0.0642
12 0.0008 0.0035 -0.0000 0.0014 -0.0000 0.0009 0.0005 -0.0065
13 0.0019 0.0004 -0.0002 0.0001 -0.0002 0.0000 0.0005 -0.0116
14 0.0069 0.0009 0.0002 0.0004 -0.0004 -0.0008 -0.0003 -0.0326
15 -0.0302 -0.0013 0.0007 0.0007 -0.0001 -0.0002 -0.0005 -0.0015
16 -0.0045 0.0001 -0.0001 -0.0002 0.0002 0.0001 0.0002 0.0021
17 0.0130 -0.0002 0.0001 0.0000 -0.0002 -0.0002 -0.0000 -0.0011
18 -0.1733 -0.0003 -0.0000 -0.0000 0.0005 0.0001 0.0001 0.0002
19 0.0014 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0006
20 0.0089 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
21 -0.0220 0.0001 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0003
22 0.0036 -0.0002 0.0002 0.0000 -0.0002 0.0000 0.0001 -0.0019
23 0.0091 -0.0003 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0005
24 -0.0182 -0.0002 0.0000 0.0002 0.0005 0.0002 0.0002 0.0047
25 0.0013 0.0000 -0.0001 0.0000 0.0002 -0.0001 0.0000 0.0010
26 0.0056 0.0001 -0.0001 -0.0000 0.0001 0.0001 0.0000 0.0008
27 -0.0004 0.0001 0.0000 -0.0001 -0.0003 -0.0001 -0.0001 -0.0016
28 0.0004 0.0000 -0.0001 -0.0000 0.0000 -0.0001 -0.0001 -0.0000
29 0.0003 0.0001 -0.0001 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000
30 0.0044 0.0002 -0.0001 -0.0001 -0.0003 -0.0000 -0.0002 -0.0014
31 -0.0322 0.0008 -0.0006 -0.0000 0.0004 0.0002 -0.0001 -0.0001
32 -0.1848 -0.0006 0.0003 -0.0000 -0.0001 -0.0004 0.0000 0.0004
33 0.3572 0.0003 -0.0002 -0.0001 0.0000 0.0001 -0.0001 0.0003
34 0.0003 0.1547 -0.0818 0.1522 0.0144 -0.0083 0.0166 -0.0001
35 -0.0002 -0.0818 0.0880 -0.1519 0.0076 -0.0073 0.0044 -0.0006
36 -0.0001 0.1522 -0.1519 0.3025 -0.0126 0.0026 -0.0105 -0.0001
37 0.0000 0.0144 0.0076 -0.0126 0.1853 0.0954 -0.1636 -0.0002
38 0.0001 -0.0083 -0.0073 0.0026 0.0954 0.0994 -0.1551 0.0006
39 -0.0001 0.0166 0.0044 -0.0105 -0.1636 -0.1551 0.2650 -0.0005
40 0.0003 -0.0001 -0.0006 -0.0001 -0.0002 0.0006 -0.0005 0.0743
41 0.0004 0.0002 0.0006 0.0003 0.0009 -0.0006 -0.0008 0.0722
42 -0.0000 -0.0000 -0.0006 -0.0003 -0.0001 0.0000 0.0001 0.0061
43 0.0006 0.0002 -0.0005 -0.0001 -0.0002 0.0006 -0.0007 0.0037
44 0.0000 -0.0003 -0.0001 -0.0001 -0.0003 0.0001 -0.0000 0.0127
45 0.0001 0.0002 0.0004 0.0006 -0.0015 -0.0008 -0.0002 0.0002
46 0.0042 -0.0004 0.0002 0.0003 0.0002 -0.0000 -0.0003 0.0006
47 -0.0029 -0.0001 0.0001 -0.0001 -0.0000 -0.0000 0.0001 0.0002
48 -0.0024 0.0002 -0.0002 0.0003 0.0004 0.0002 -0.0004 -0.0003
49 -0.0011 0.0001 -0.0000 0.0002 0.0005 -0.0001 -0.0003 -0.0064
50 0.0012 0.0002 -0.0001 0.0002 0.0003 0.0001 -0.0004 -0.0001
51 0.0024 0.0002 -0.0001 0.0002 0.0003 0.0001 -0.0002 -0.0011
52 0.0001 0.0000 0.0001 0.0001 0.0000 0.0001 -0.0000 -0.0001
53 0.0012 0.0001 -0.0000 0.0001 -0.0001 0.0001 -0.0001 -0.0003
54 -0.0067 -0.0001 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0002
55 0.0727 -0.0001 0.0001 -0.0001 -0.0001 -0.0001 0.0001 0.0000
56 0.0631 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0000
57 -0.0543 0.0002 -0.0001 0.0001 0.0000 -0.0000 -0.0001 -0.0000
58 -0.0501 -0.0004 0.0002 -0.0001 0.0005 0.0002 0.0004 -0.0002
59 0.0778 0.0001 0.0001 -0.0002 -0.0008 -0.0002 0.0006 -0.0002
60 -0.0588 -0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0002 -0.0001
41 42 43 44 45 46 47 48
1 0.0019 -0.0008 -0.0015 -0.0002 -0.0022 -0.0007 -0.0003 0.0005
2 0.0016 -0.0014 0.0011 0.0000 0.0015 0.0013 0.0002 -0.0002
3 0.0005 0.0001 -0.0006 -0.0006 0.0030 -0.0016 -0.0002 -0.0000
4 -0.0063 0.0091 0.0055 -0.0075 0.0166 -0.0065 -0.0005 -0.0015
5 -0.0183 0.0291 -0.0084 0.0071 -0.0108 -0.0032 -0.0003 -0.0000
6 0.0027 0.0027 -0.0077 0.0159 -0.0266 0.0021 0.0010 0.0014
7 0.0019 -0.0012 0.0007 0.0009 -0.0035 0.0011 0.0009 -0.0001
8 0.0011 -0.0017 0.0024 -0.0039 0.0045 0.0003 0.0002 0.0001
9 0.0006 -0.0051 -0.0011 0.0031 -0.0020 -0.0004 0.0001 -0.0000
10 -0.0670 -0.0060 -0.0891 0.0377 0.0864 -0.0133 -0.0009 -0.0014
11 -0.2815 -0.0123 0.0370 -0.0744 -0.0774 0.0104 0.0007 0.0012
12 -0.0170 -0.0448 0.0858 -0.0764 -0.2284 -0.0314 -0.0040 -0.0026
13 -0.0034 0.0001 -0.0165 -0.0009 -0.0016 -0.0591 0.0147 -0.0567
14 -0.0009 -0.0020 0.0141 0.0007 0.0017 0.0143 -0.0671 0.0633
15 -0.0000 -0.0000 0.0261 0.0032 0.0029 -0.0558 0.0657 -0.2802
16 -0.0004 0.0006 -0.0053 0.0002 -0.0007 0.0022 -0.0038 -0.0025
17 0.0001 0.0012 -0.0018 0.0001 0.0004 -0.0053 0.0046 0.0052
18 -0.0002 0.0001 -0.0026 -0.0001 0.0009 0.0160 -0.0185 -0.0215
19 0.0003 0.0001 -0.0009 -0.0001 -0.0005 0.0006 -0.0003 0.0004
20 0.0001 -0.0000 0.0011 0.0001 0.0000 -0.0007 0.0013 0.0004
21 0.0001 -0.0000 0.0009 -0.0001 -0.0001 0.0009 0.0001 0.0010
22 0.0013 -0.0000 -0.0005 -0.0003 -0.0001 0.0002 0.0001 0.0003
23 0.0005 -0.0012 -0.0019 0.0008 0.0004 0.0000 0.0011 -0.0000
24 -0.0035 0.0033 -0.0001 -0.0005 -0.0004 -0.0006 -0.0029 -0.0039
25 0.0005 0.0007 0.0003 0.0000 0.0000 -0.0004 -0.0002 -0.0003
26 -0.0013 0.0004 0.0005 -0.0002 -0.0003 0.0003 -0.0014 0.0007
27 0.0007 -0.0014 -0.0005 0.0005 0.0004 0.0002 0.0014 0.0029
28 0.0002 -0.0002 0.0003 0.0001 0.0001 0.0003 -0.0001 -0.0002
29 0.0011 -0.0003 0.0006 -0.0001 -0.0003 0.0003 0.0003 0.0000
30 0.0021 -0.0012 0.0004 0.0002 -0.0000 -0.0001 0.0014 0.0015
31 -0.0002 0.0001 0.0001 0.0001 0.0001 -0.0010 0.0019 0.0031
32 -0.0001 -0.0002 -0.0001 0.0000 0.0001 0.0029 -0.0013 -0.0027
33 0.0004 -0.0000 0.0006 0.0000 0.0001 0.0042 -0.0029 -0.0024
34 0.0002 -0.0000 0.0002 -0.0003 0.0002 -0.0004 -0.0001 0.0002
35 0.0006 -0.0006 -0.0005 -0.0001 0.0004 0.0002 0.0001 -0.0002
36 0.0003 -0.0003 -0.0001 -0.0001 0.0006 0.0003 -0.0001 0.0003
37 0.0009 -0.0001 -0.0002 -0.0003 -0.0015 0.0002 -0.0000 0.0004
38 -0.0006 0.0000 0.0006 0.0001 -0.0008 -0.0000 -0.0000 0.0002
39 -0.0008 0.0001 -0.0007 -0.0000 -0.0002 -0.0003 0.0001 -0.0004
40 0.0722 0.0061 0.0037 0.0127 0.0002 0.0006 0.0002 -0.0003
41 0.3087 0.0164 -0.0021 -0.0119 -0.0023 -0.0004 0.0001 -0.0003
42 0.0164 0.0487 -0.0077 -0.0282 -0.0019 -0.0000 -0.0003 -0.0001
43 -0.0021 -0.0077 0.1021 -0.0429 -0.0929 0.0011 0.0006 0.0003
44 -0.0119 -0.0282 -0.0429 0.0814 0.0827 0.0008 0.0004 -0.0000
45 -0.0023 -0.0019 -0.0929 0.0827 0.2500 -0.0004 0.0003 0.0015
46 -0.0004 -0.0000 0.0011 0.0008 -0.0004 0.0743 -0.0198 0.0574
47 0.0001 -0.0003 0.0006 0.0004 0.0003 -0.0198 0.0684 -0.0701
48 -0.0003 -0.0001 0.0003 -0.0000 0.0015 0.0574 -0.0701 0.3047
49 0.0002 -0.0004 0.0005 0.0001 0.0003 0.0017 0.0072 0.0002
50 0.0007 0.0005 -0.0006 -0.0000 0.0001 -0.0013 -0.0071 0.0023
51 -0.0002 0.0001 0.0002 0.0002 -0.0002 0.0094 0.0292 -0.0026
52 0.0003 0.0001 -0.0001 -0.0001 -0.0001 -0.0002 0.0001 0.0001
53 0.0001 -0.0000 -0.0001 -0.0000 0.0001 -0.0005 0.0004 0.0010
54 0.0000 -0.0001 -0.0001 0.0001 0.0000 0.0002 -0.0001 -0.0004
55 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0003
56 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0007
57 0.0001 -0.0000 0.0001 0.0000 0.0001 0.0002 -0.0006 -0.0005
58 -0.0002 -0.0001 -0.0005 0.0001 -0.0005 -0.0008 0.0004 0.0007
59 -0.0003 0.0004 -0.0000 -0.0000 0.0005 0.0001 -0.0004 -0.0004
60 0.0001 -0.0001 -0.0001 -0.0000 0.0001 -0.0003 0.0001 0.0009
49 50 51 52 53 54 55 56
1 0.0006 0.0005 0.0012 -0.0004 -0.0015 0.0000 -0.0002 0.0000
2 0.0002 -0.0000 -0.0001 -0.0001 -0.0002 0.0001 -0.0001 0.0001
3 -0.0001 -0.0001 -0.0003 0.0001 0.0005 -0.0003 0.0001 -0.0000
4 -0.0010 -0.0020 -0.0023 0.0005 0.0023 -0.0000 0.0006 -0.0002
5 -0.0022 -0.0002 -0.0010 0.0006 0.0010 -0.0006 0.0003 -0.0003
6 0.0026 0.0021 0.0014 -0.0003 -0.0025 0.0009 -0.0007 0.0003
7 0.0018 0.0015 0.0007 -0.0010 -0.0028 0.0003 -0.0009 0.0013
8 0.0014 0.0008 0.0005 -0.0003 0.0002 0.0000 0.0013 -0.0012
9 -0.0013 -0.0010 -0.0003 0.0004 0.0021 -0.0007 0.0005 -0.0004
10 -0.0125 -0.0026 -0.0020 0.0002 0.0003 0.0000 0.0002 -0.0000
11 -0.0313 -0.0003 -0.0046 -0.0002 0.0002 -0.0001 -0.0001 -0.0002
12 0.0033 -0.0001 0.0002 -0.0001 0.0002 -0.0000 0.0000 0.0001
13 -0.0702 -0.0707 0.0098 0.0002 -0.0003 0.0005 -0.0002 0.0006
14 -0.0703 -0.2805 0.0349 -0.0000 -0.0016 0.0013 -0.0001 0.0006
15 0.0104 0.0319 -0.0516 0.0006 0.0022 -0.0018 0.0000 -0.0015
16 0.0043 -0.0034 -0.0037 -0.0015 -0.0009 -0.0008 0.0016 -0.0051
17 0.0179 -0.0214 -0.0242 -0.0002 -0.0031 -0.0056 0.0010 -0.0078
18 -0.0026 0.0018 -0.0000 -0.0040 -0.0160 -0.0006 -0.0037 -0.0033
19 0.0008 0.0002 -0.0004 0.0001 0.0003 0.0001 0.0023 0.0004
20 -0.0003 0.0003 0.0009 -0.0010 -0.0006 0.0006 0.0009 0.0010
21 -0.0006 0.0003 0.0004 0.0000 0.0010 -0.0005 -0.0016 0.0005
22 -0.0027 0.0033 0.0041 -0.0006 0.0077 0.0108 0.0008 -0.0007
23 -0.0001 0.0003 0.0008 0.0064 0.0299 0.0260 0.0003 -0.0009
24 0.0029 -0.0036 -0.0033 0.0098 0.0143 -0.0580 -0.0001 0.0021
25 0.0007 -0.0005 -0.0009 0.0067 -0.0016 -0.0009 0.0000 -0.0004
26 0.0004 -0.0006 0.0001 -0.0018 -0.0038 -0.0047 0.0009 -0.0016
27 -0.0003 0.0007 0.0014 -0.0046 -0.0172 -0.0005 -0.0006 0.0014
28 0.0009 -0.0004 -0.0012 -0.0448 -0.0647 0.0469 0.0002 0.0006
29 0.0013 -0.0001 -0.0013 -0.0631 -0.2271 0.1395 0.0010 -0.0031
30 0.0008 -0.0004 -0.0010 0.0528 0.1669 -0.1885 -0.0007 0.0018
31 0.0006 0.0004 -0.0008 -0.0113 0.0055 -0.0011 -0.3473 -0.1657
32 -0.0007 0.0027 0.0011 0.0057 0.0100 -0.0025 -0.1361 -0.1069
33 -0.0011 0.0012 0.0024 0.0001 0.0012 -0.0067 0.0727 0.0631
34 0.0001 0.0002 0.0002 0.0000 0.0001 -0.0001 -0.0001 0.0000
35 -0.0000 -0.0001 -0.0001 0.0001 -0.0000 0.0000 0.0001 0.0000
36 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 -0.0001 -0.0001
37 0.0005 0.0003 0.0003 0.0000 -0.0001 0.0001 -0.0001 -0.0000
38 -0.0001 0.0001 0.0001 0.0001 0.0001 -0.0000 -0.0001 -0.0000
39 -0.0003 -0.0004 -0.0002 -0.0000 -0.0001 0.0000 0.0001 0.0001
40 -0.0064 -0.0001 -0.0011 -0.0001 -0.0003 0.0002 0.0000 0.0000
41 0.0002 0.0007 -0.0002 0.0003 0.0001 0.0000 -0.0000 -0.0000
42 -0.0004 0.0005 0.0001 0.0001 -0.0000 -0.0001 0.0000 -0.0000
43 0.0005 -0.0006 0.0002 -0.0001 -0.0001 -0.0001 0.0000 0.0000
44 0.0001 -0.0000 0.0002 -0.0001 -0.0000 0.0001 -0.0000 0.0000
45 0.0003 0.0001 -0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000
46 0.0017 -0.0013 0.0094 -0.0002 -0.0005 0.0002 0.0001 -0.0000
47 0.0072 -0.0071 0.0292 0.0001 0.0004 -0.0001 0.0001 -0.0003
48 0.0002 0.0023 -0.0026 0.0001 0.0010 -0.0004 -0.0003 -0.0007
49 0.0803 0.0760 -0.0134 -0.0000 0.0004 -0.0004 -0.0001 -0.0000
50 0.0760 0.3065 -0.0353 -0.0002 -0.0006 0.0005 0.0001 -0.0000
51 -0.0134 -0.0353 0.0536 -0.0001 -0.0007 0.0005 0.0002 -0.0001
52 -0.0000 -0.0002 -0.0001 0.0492 0.0536 -0.0560 -0.0003 -0.0027
53 0.0004 -0.0006 -0.0007 0.0536 0.1933 -0.1567 -0.0012 0.0031
54 -0.0004 0.0005 0.0005 -0.0560 -0.1567 0.2567 0.0003 0.0009
55 -0.0001 0.0001 0.0002 -0.0003 -0.0012 0.0003 0.3674 0.1499
56 -0.0000 -0.0000 -0.0001 -0.0027 0.0031 0.0009 0.1499 0.1051
57 0.0001 -0.0004 -0.0001 -0.0017 0.0031 -0.0002 -0.0720 -0.0561
58 0.0002 -0.0004 -0.0002 0.0028 0.0035 -0.0004 -0.0236 0.0229
59 -0.0003 -0.0001 -0.0004 0.0031 -0.0014 0.0013 -0.0179 0.0125
60 0.0000 -0.0006 -0.0007 0.0029 0.0009 0.0002 0.0055 -0.0081
57 58 59 60
1 -0.0004 0.0049 -0.0046 -0.0004
2 0.0000 0.0009 -0.0004 0.0001
3 0.0001 -0.0021 0.0020 -0.0000
4 0.0006 -0.0088 0.0056 0.0032
5 0.0003 -0.0048 0.0048 -0.0005
6 -0.0006 0.0108 -0.0081 -0.0010
7 -0.0008 0.0012 -0.0011 -0.0040
8 0.0002 0.0013 -0.0064 0.0017
9 0.0007 -0.0087 0.0054 -0.0027
10 -0.0002 0.0003 -0.0001 0.0010
11 -0.0001 -0.0001 -0.0005 0.0001
12 -0.0001 -0.0007 0.0010 -0.0004
13 -0.0005 0.0024 -0.0002 -0.0006
14 0.0023 -0.0006 0.0017 -0.0003
15 -0.0026 0.0024 -0.0002 0.0021
16 0.0332 0.0042 0.0016 -0.0299
17 0.0164 -0.0014 -0.0060 0.0244
18 -0.0126 -0.0043 -0.0015 -0.0146
19 0.0001 0.0008 -0.0000 0.0004
20 -0.0004 0.0001 0.0006 0.0027
21 0.0020 0.0008 -0.0018 -0.0057
22 0.0000 0.0007 0.0005 -0.0012
23 -0.0019 0.0004 -0.0018 -0.0007
24 -0.0059 -0.0005 0.0038 -0.0028
25 0.0002 -0.0012 0.0000 0.0009
26 0.0016 -0.0016 0.0002 0.0006
27 0.0002 0.0017 -0.0008 -0.0000
28 0.0005 -0.0018 -0.0018 -0.0016
29 -0.0022 -0.0025 -0.0011 -0.0010
30 0.0027 0.0022 -0.0010 0.0016
31 0.0464 -0.2423 0.1869 -0.0308
32 0.0445 0.1540 -0.1899 0.0526
33 -0.0543 -0.0501 0.0778 -0.0588
34 0.0002 -0.0004 0.0001 -0.0000
35 -0.0001 0.0002 0.0001 0.0001
36 0.0001 -0.0001 -0.0002 -0.0000
37 0.0000 0.0005 -0.0008 -0.0001
38 -0.0000 0.0002 -0.0002 -0.0000
39 -0.0001 0.0004 0.0006 0.0002
40 -0.0000 -0.0002 -0.0002 -0.0001
41 0.0001 -0.0002 -0.0003 0.0001
42 -0.0000 -0.0001 0.0004 -0.0001
43 0.0001 -0.0005 -0.0000 -0.0001
44 0.0000 0.0001 -0.0000 -0.0000
45 0.0001 -0.0005 0.0005 0.0001
46 0.0002 -0.0008 0.0001 -0.0003
47 -0.0006 0.0004 -0.0004 0.0001
48 -0.0005 0.0007 -0.0004 0.0009
49 0.0001 0.0002 -0.0003 0.0000
50 -0.0004 -0.0004 -0.0001 -0.0006
51 -0.0001 -0.0002 -0.0004 -0.0007
52 -0.0017 0.0028 0.0031 0.0029
53 0.0031 0.0035 -0.0014 0.0009
54 -0.0002 -0.0004 0.0013 0.0002
55 -0.0720 -0.0236 -0.0179 0.0055
56 -0.0561 0.0229 0.0125 -0.0081
57 0.0690 -0.0067 -0.0065 0.0019
58 -0.0067 0.2616 -0.1717 0.0553
59 -0.0065 -0.1717 0.1886 -0.0719
60 0.0019 0.0553 -0.0719 0.0799
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.2557 [ -6.0315]
d_dipole_x/ = 0.2712 [ 1.3025]
d_dipole_x/ = -0.1015 [ -0.4876]
d_dipole_x/ = 1.8725 [ 8.9940]
d_dipole_x/ = -0.0631 [ -0.3033]
d_dipole_x/ = -0.3145 [ -1.5108]
d_dipole_x/ = -1.0732 [ -5.1549]
d_dipole_x/ = -0.0966 [ -0.4639]
d_dipole_x/ = 0.4844 [ 2.3269]
d_dipole_x/ = 0.0105 [ 0.0504]
d_dipole_x/ = 0.0818 [ 0.3931]
d_dipole_x/ = -0.1008 [ -0.4840]
d_dipole_x/ = 0.1359 [ 0.6527]
d_dipole_x/ = -0.0032 [ -0.0154]
d_dipole_x/ = -0.0028 [ -0.0136]
d_dipole_x/ = 0.1677 [ 0.8057]
d_dipole_x/ = -0.0585 [ -0.2810]
d_dipole_x/ = -0.0907 [ -0.4356]
d_dipole_x/ = -0.0881 [ -0.4233]
d_dipole_x/ = 0.0142 [ 0.0682]
d_dipole_x/ = -0.0117 [ -0.0560]
d_dipole_x/ = 0.2400 [ 1.1530]
d_dipole_x/ = 0.0883 [ 0.4241]
d_dipole_x/ = -0.1340 [ -0.6438]
d_dipole_x/ = -0.4022 [ -1.9317]
d_dipole_x/ = -0.0357 [ -0.1714]
d_dipole_x/ = 0.0960 [ 0.4613]
d_dipole_x/ = -0.3121 [ -1.4990]
d_dipole_x/ = 0.0057 [ 0.0273]
d_dipole_x/ = 0.0631 [ 0.3032]
d_dipole_x/ = -0.4204 [ -2.0194]
d_dipole_x/ = 0.1363 [ 0.6547]
d_dipole_x/ = 0.0790 [ 0.3794]
d_dipole_x/ = 0.1869 [ 0.8978]
d_dipole_x/ = -0.0509 [ -0.2443]
d_dipole_x/ = 0.0194 [ 0.0933]
d_dipole_x/ = 0.2195 [ 1.0544]
d_dipole_x/ = -0.0084 [ -0.0402]
d_dipole_x/ = -0.0305 [ -0.1467]
d_dipole_x/ = 0.0339 [ 0.1630]
d_dipole_x/ = -0.0447 [ -0.2148]
d_dipole_x/ = -0.0404 [ -0.1938]
d_dipole_x/ = -0.0410 [ -0.1971]
d_dipole_x/ = 0.0552 [ 0.2654]
d_dipole_x/ = 0.0328 [ 0.1574]
d_dipole_x/ = -0.0053 [ -0.0253]
d_dipole_x/ = 0.0296 [ 0.1423]
d_dipole_x/ = -0.0231 [ -0.1107]
d_dipole_x/ = -0.0005 [ -0.0025]
d_dipole_x/ = -0.0421 [ -0.2022]
d_dipole_x/ = 0.0514 [ 0.2469]
d_dipole_x/ = 0.2663 [ 1.2793]
d_dipole_x/ = 0.0442 [ 0.2121]
d_dipole_x/ = -0.0348 [ -0.1671]
d_dipole_x/ = 0.0963 [ 0.4624]
d_dipole_x/ = -0.0924 [ -0.4439]
d_dipole_x/ = -0.0566 [ -0.2717]
d_dipole_x/ = 0.4374 [ 2.1008]
d_dipole_x/ = -0.1681 [ -0.8076]
d_dipole_x/ = 0.0046 [ 0.0221]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.1487 [ 0.7141]
d_dipole_y/ = -0.4530 [ -2.1759]
d_dipole_y/ = -0.1411 [ -0.6779]
d_dipole_y/ = -0.1756 [ -0.8436]
d_dipole_y/ = 0.4261 [ 2.0465]
d_dipole_y/ = -0.3629 [ -1.7429]
d_dipole_y/ = 0.1005 [ 0.4826]
d_dipole_y/ = -0.5249 [ -2.5210]
d_dipole_y/ = 0.2123 [ 1.0198]
d_dipole_y/ = 0.0041 [ 0.0197]
d_dipole_y/ = -0.0089 [ -0.0427]
d_dipole_y/ = 0.0949 [ 0.4560]
d_dipole_y/ = -0.0669 [ -0.3215]
d_dipole_y/ = 0.1132 [ 0.5439]
d_dipole_y/ = 0.0548 [ 0.2634]
d_dipole_y/ = -0.1159 [ -0.5568]
d_dipole_y/ = 0.0894 [ 0.4295]
d_dipole_y/ = -0.1138 [ -0.5468]
d_dipole_y/ = 0.0351 [ 0.1686]
d_dipole_y/ = 0.0295 [ 0.1418]
d_dipole_y/ = 0.0309 [ 0.1482]
d_dipole_y/ = 0.2285 [ 1.0974]
d_dipole_y/ = 1.0883 [ 5.2274]
d_dipole_y/ = -0.0681 [ -0.3269]
d_dipole_y/ = -0.0561 [ -0.2696]
d_dipole_y/ = -0.7813 [ -3.7528]
d_dipole_y/ = 0.2245 [ 1.0785]
d_dipole_y/ = -0.1215 [ -0.5834]
d_dipole_y/ = -0.7915 [ -3.8018]
d_dipole_y/ = -0.0641 [ -0.3077]
d_dipole_y/ = 0.0481 [ 0.2311]
d_dipole_y/ = -0.6272 [ -3.0124]
d_dipole_y/ = -0.0121 [ -0.0579]
d_dipole_y/ = 0.0072 [ 0.0345]
d_dipole_y/ = 0.2589 [ 1.2435]
d_dipole_y/ = 0.0473 [ 0.2273]
d_dipole_y/ = 0.0258 [ 0.1241]
d_dipole_y/ = 0.2626 [ 1.2611]
d_dipole_y/ = 0.0682 [ 0.3276]
d_dipole_y/ = -0.0362 [ -0.1741]
d_dipole_y/ = -0.0026 [ -0.0123]
d_dipole_y/ = -0.0197 [ -0.0945]
d_dipole_y/ = 0.0801 [ 0.3849]
d_dipole_y/ = 0.0440 [ 0.2112]
d_dipole_y/ = -0.0430 [ -0.2064]
d_dipole_y/ = 0.0407 [ 0.1954]
d_dipole_y/ = 0.0751 [ 0.3606]
d_dipole_y/ = 0.0256 [ 0.1229]
d_dipole_y/ = -0.0122 [ -0.0584]
d_dipole_y/ = -0.1099 [ -0.5278]
d_dipole_y/ = 0.0199 [ 0.0955]
d_dipole_y/ = 0.0911 [ 0.4378]
d_dipole_y/ = 0.6413 [ 3.0805]
d_dipole_y/ = -0.0728 [ -0.3495]
d_dipole_y/ = -0.0466 [ -0.2240]
d_dipole_y/ = 0.1232 [ 0.5919]
d_dipole_y/ = 0.0240 [ 0.1154]
d_dipole_y/ = -0.1439 [ -0.6912]
d_dipole_y/ = 0.2117 [ 1.0170]
d_dipole_y/ = 0.0235 [ 0.1130]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1037 [ 0.4982]
d_dipole_z/ = -0.1781 [ -0.8553]
d_dipole_z/ = -0.2336 [ -1.1221]
d_dipole_z/ = -0.2838 [ -1.3631]
d_dipole_z/ = -0.3823 [ -1.8363]
d_dipole_z/ = 0.8822 [ 4.2375]
d_dipole_z/ = 0.1962 [ 0.9423]
d_dipole_z/ = 0.2837 [ 1.3624]
d_dipole_z/ = -0.8743 [ -4.1993]
d_dipole_z/ = -0.0050 [ -0.0241]
d_dipole_z/ = 0.1550 [ 0.7446]
d_dipole_z/ = 0.0097 [ 0.0467]
d_dipole_z/ = 0.0429 [ 0.2059]
d_dipole_z/ = -0.0699 [ -0.3357]
d_dipole_z/ = -0.0218 [ -0.1049]
d_dipole_z/ = -0.0612 [ -0.2940]
d_dipole_z/ = -0.2324 [ -1.1163]
d_dipole_z/ = 0.4176 [ 2.0057]
d_dipole_z/ = -0.0749 [ -0.3596]
d_dipole_z/ = 0.0221 [ 0.1059]
d_dipole_z/ = 0.0028 [ 0.0133]
d_dipole_z/ = 0.0092 [ 0.0440]
d_dipole_z/ = 0.0823 [ 0.3954]
d_dipole_z/ = 1.7242 [ 8.2818]
d_dipole_z/ = 0.0416 [ 0.2000]
d_dipole_z/ = 0.3674 [ 1.7647]
d_dipole_z/ = -1.0464 [ -5.0262]
d_dipole_z/ = -0.0022 [ -0.0107]
d_dipole_z/ = -0.3747 [ -1.7998]
d_dipole_z/ = -1.0292 [ -4.9435]
d_dipole_z/ = 0.1380 [ 0.6631]
d_dipole_z/ = 0.0511 [ 0.2456]
d_dipole_z/ = -0.6593 [ -3.1669]
d_dipole_z/ = -0.0074 [ -0.0353]
d_dipole_z/ = 0.0913 [ 0.4384]
d_dipole_z/ = 0.1909 [ 0.9170]
d_dipole_z/ = -0.0460 [ -0.2210]
d_dipole_z/ = 0.0548 [ 0.2631]
d_dipole_z/ = 0.1980 [ 0.9510]
d_dipole_z/ = -0.0628 [ -0.3019]
d_dipole_z/ = -0.0078 [ -0.0374]
d_dipole_z/ = 0.0463 [ 0.2226]
d_dipole_z/ = 0.0447 [ 0.2147]
d_dipole_z/ = -0.0538 [ -0.2584]
d_dipole_z/ = -0.0278 [ -0.1336]
d_dipole_z/ = -0.0131 [ -0.0629]
d_dipole_z/ = 0.0533 [ 0.2562]
d_dipole_z/ = -0.0888 [ -0.4268]
d_dipole_z/ = 0.0131 [ 0.0629]
d_dipole_z/ = 0.0024 [ 0.0115]
d_dipole_z/ = 0.0699 [ 0.3355]
d_dipole_z/ = -0.0455 [ -0.2184]
d_dipole_z/ = -0.0717 [ -0.3443]
d_dipole_z/ = 0.3337 [ 1.6028]
d_dipole_z/ = -0.0089 [ -0.0427]
d_dipole_z/ = 0.0712 [ 0.3421]
d_dipole_z/ = 0.1924 [ 0.9244]
d_dipole_z/ = -0.0134 [ -0.0645]
d_dipole_z/ = 0.0908 [ 0.4363]
d_dipole_z/ = 0.2004 [ 0.9625]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_46471/dft-b3lyp-C5H10N2O3-46471.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_46471/dft-b3lyp-C5H10N2O3-46471.fd_ddipole
Deleting state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_46471/dft-b3lyp-C5H10N2O3-46471.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 -5.4543685D+00 2.8232104D+00 -2.7104898D-01 1.4003070D+01
C 2 -2.9035167D+00 2.5455481D+00 -3.9372949D-01 1.2000000D+01
O 3 -1.6912842D+00 3.4054198D+00 -2.1663599D+00 1.5994910D+01
C 4 -1.7293978D+00 1.1301512D+00 1.8164083D+00 1.2000000D+01
C 5 1.1543204D+00 1.3167674D+00 2.0665923D+00 1.2000000D+01
C 6 2.7588900D+00 -3.7865547D-01 3.2285270D-01 1.2000000D+01
H 7 4.6765644D+00 -3.6119847D-01 1.0849922D+00 1.0078250D+00
C 8 1.9207249D+00 -3.1666481D+00 5.3613942D-01 1.2000000D+01
O 9 1.4840568D+00 -4.1864682D+00 2.5250871D+00 1.5994910D+01
O 10 1.7468536D+00 -4.3392640D+00 -1.6898409D+00 1.5994910D+01
N 11 2.8806422D+00 3.5295358D-01 -2.3572530D+00 1.4003070D+01
H 12 -6.3489799D+00 3.5934992D+00 -1.7604660D+00 1.0078250D+00
H 13 -6.4887808D+00 2.0012639D+00 1.0896536D+00 1.0078250D+00
H 14 -2.3121104D+00 -8.4802748D-01 1.6953503D+00 1.0078250D+00
H 15 -2.5917366D+00 1.8471854D+00 3.5494031D+00 1.0078250D+00
H 16 1.6212653D+00 7.8562762D-01 3.9989105D+00 1.0078250D+00
H 17 1.7548130D+00 3.2704534D+00 1.8052758D+00 1.0078250D+00
H 18 2.1770896D+00 -3.0107385D+00 -2.9346430D+00 1.0078250D+00
H 19 4.5425365D+00 1.1901886D+00 -2.7796407D+00 1.0078250D+00
H 20 1.4616370D+00 1.5774241D+00 -2.7891557D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.36871D+01
2 -1.01934D+00 1.61155D+01
3 -2.62090D+00 -2.58436D+01 4.80426D+01
4 -2.44786D+01 2.21667D+00 -7.85222D-01 5.85496D+01
5 3.62698D+00 -5.90372D+00 3.09246D+00 2.47016D+00 2.99990D+01
6 -1.30587D+00 3.24068D+00 -9.02039D+00 -1.26366D+01 -2.00561D+01 5.67899D+01
7 -4.69090D+00 -1.71345D+00 4.56462D+00 -1.71470D+01 -7.01396D+00 1.48599D+01 1.88802D+01
8 -1.25471D+00 1.39727D+00 2.72851D-01 -6.68468D+00 -1.19097D+01 1.24825D+01 7.24354D+00 8.94766D+00
9 3.72194D+00 2.98856D-01 -3.21612D-01 1.40965D+01 1.24058D+01 -3.04030D+01 -1.69007D+01 -1.30867D+01 2.87323D+01
10 -1.60399D+00 1.71060D+00 -2.45087D+00 -9.74798D+00 1.64991D+00 -2.05768D+00 1.13430D+00 -8.85227D-01 1.21478D+00 4.10688D+01
11 9.19198D-01 2.74387D-01 5.51286D-01 1.42284D+00 -8.74096D+00 1.71716D+00 -1.62604D-01 5.50984D-01 1.98048D+00 6.75051D-01
12 -7.80943D-01 3.98331D-01 2.41403D-01 -2.53369D+00 2.17585D+00 -1.06227D+01 8.51546D-02 2.15119D+00 -2.14755D+00 -2.66828D+00
13 4.94750D-02 -3.98394D-02 -1.58457D-02 -1.04427D+00 4.11019D-01 -1.03674D+00 -1.89821D-02 -1.95650D-01 4.03519D-01 -1.42315D+01
14 8.20188D-02 -8.99399D-02 3.08178D-01 1.53324D+00 1.62148D-01 -2.96480D-01 -1.08823D-01 -5.84155D-02 -5.27274D-02 -8.29699D-01
15 -2.41532D-01 3.01153D-01 -3.01858D-01 -2.12865D+00 -4.17201D-01 -2.34200D-01 -4.14318D-02 -1.15946D-01 1.76957D-01 -6.38337D-01
16 2.13885D-03 -1.95910D-02 -1.88478D-02 -1.50574D-01 4.82117D-02 7.31183D-02 4.06472D-02 2.07142D-02 4.59284D-02 -1.60499D+00
17 -1.13971D-01 -4.47110D-03 3.36142D-02 2.70792D-01 7.51660D-02 -2.58325D-01 -1.35982D-01 3.41118D-02 5.50910D-02 1.57870D-01
18 2.39019D-02 6.08416D-02 -1.23460D-01 -1.61040D-01 -1.96159D-01 5.16392D-01 3.31254D-01 -5.91001D-02 -3.00232D-01 1.18859D-01
19 4.38295D-02 7.10506D-03 -4.91295D-02 -2.24010D-01 -1.93568D-01 4.15215D-01 1.15587D-01 1.43488D-01 -2.55459D-01 -5.84030D-02
20 6.64018D-03 -1.84771D-02 4.45482D-02 4.63660D-02 8.76630D-02 -2.09134D-01 -2.04581D-02 -3.99978D-02 2.79216D-02 3.27427D-01
21 -1.00009D-02 -5.55294D-02 1.12078D-01 1.14356D-01 1.58057D-01 -3.38642D-01 -1.53912D-01 1.62609D-02 2.07049D-01 4.40609D-01
22 -7.93604D-02 -5.57853D-03 7.44224D-03 1.37370D-01 8.27411D-02 -1.60894D-01 -9.83638D-02 -6.03087D-02 1.08683D-01 1.49817D-01
23 -1.57840D-01 3.15070D-02 -5.46749D-02 1.90143D-01 -1.01133D-01 6.61396D-02 -1.12269D-01 3.60381D-02 -1.35705D-02 5.21595D-02
24 2.28599D-02 1.38346D-02 -1.04115D-01 -1.09502D-01 -7.44159D-02 4.86480D-01 1.49607D-01 2.20953D-02 -3.00396D-01 -9.27530D-02
25 3.69948D-02 1.22115D-02 -2.57280D-02 -6.06767D-02 -5.77633D-02 2.29989D-01 8.36154D-02 4.28920D-02 -1.41124D-01 -1.34680D-01
26 9.61629D-02 -1.30965D-02 3.74563D-03 -1.45156D-01 -6.49275D-04 3.78209D-02 9.43439D-02 -1.47701D-02 -3.64433D-02 -6.83657D-03
27 -4.70921D-02 -2.46877D-03 4.81706D-02 9.69385D-02 4.76243D-02 -2.32798D-01 -1.10196D-01 -3.30690D-03 1.57133D-01 3.05525D-02
28 4.61477D-02 9.82697D-03 2.29142D-03 -7.72291D-02 -2.70643D-02 5.96245D-03 5.88124D-02 1.54415D-02 -1.32586D-02 -3.64935D-02
29 9.81289D-02 -9.15368D-03 1.51705D-02 -1.26812D-01 3.47835D-05 4.49511D-03 1.06258D-01 -1.21218D-02 -1.13129D-02 -3.10408D-02
30 -2.33940D-02 -1.26554D-02 7.04872D-02 1.16896D-01 1.15482D-01 -3.22174D-01 -1.32817D-01 -3.86825D-02 2.31210D-01 2.77218D-02
31 -3.17029D-01 -2.34207D-02 1.15236D-01 6.56564D-01 3.49126D-01 -6.88654D-01 -7.51199D-01 2.57527D-01 4.76695D-01 5.19695D-02
32 2.41861D-01 2.64918D-02 -9.62703D-02 -3.09410D-01 -2.38225D-01 4.66227D-01 5.48457D-01 7.87925D-02 -3.00463D-01 -5.91658D-02
33 3.13030D-03 -3.44663D-02 5.83163D-02 -3.90652D-03 1.21684D-01 -2.00001D-01 1.06955D-01 -1.14554D-01 2.57619D-01 -4.48805D-02
34 -4.13372D+01 1.96702D+01 -3.64131D+01 -4.77210D+00 4.75181D+00 -9.36754D+00 1.78227D+00 -2.75108D-01 1.16800D-01 -1.54946D+00
35 1.78445D+01 -2.10984D+01 3.86014D+01 2.97194D+00 -1.08053D-01 -3.34582D-01 -9.97765D-01 -1.36035D+00 2.56603D-01 7.30083D-01
36 -3.71735D+01 4.09092D+01 -7.92858D+01 -4.20302D-01 -8.45362D-01 1.67836D+00 1.89574D-01 -4.07563D-01 -5.74816D-01 2.72106D-01
37 -4.91649D+01 -2.29660D+01 3.96302D+01 -2.49422D+00 -5.86017D+00 8.51505D+00 -1.81334D+00 6.37666D-01 -1.93178D-01 2.26349D-01
38 -2.38088D+01 -2.49619D+01 4.23693D+01 -6.94775D-01 -1.24417D+00 -2.11964D+00 8.50077D-01 1.66983D+00 1.49125D-01 8.01444D-03
39 3.92302D+01 4.12244D+01 -6.85425D+01 9.42542D-01 -1.57748D+00 -5.84134D-01 -3.60037D-01 4.77197D-01 1.36004D+00 -3.84861D-01
40 -3.36475D-01 -3.05825D-02 -3.03791D-01 8.88389D-01 3.43344D+00 1.42807D+00 1.25523D-02 -1.43437D-01 -3.31437D-01 -1.83308D+01
41 5.15519D-01 4.28680D-01 1.33183D-01 -1.79849D+00 -5.26217D+00 7.80449D-01 4.84868D-01 2.79961D-01 1.61204D-01 -1.92611D+01
42 -2.03146D-01 -3.72272D-01 2.71628D-02 2.60558D+00 8.37380D+00 7.62434D-01 -3.02105D-01 -4.29235D-01 -1.27548D+00 -1.73275D+00
43 -4.04810D-01 3.00363D-01 -1.59822D-01 1.57581D+00 -2.40763D+00 -2.20903D+00 1.77874D-01 6.03611D-01 -2.76230D-01 -2.56215D+01
44 -4.61488D-02 1.02152D-02 -1.63708D-01 -2.17013D+00 2.03056D+00 4.56413D+00 2.23999D-01 -9.67368D-01 7.72640D-01 1.08463D+01
45 -5.83785D-01 3.87596D-01 7.86524D-01 4.77606D+00 -3.11633D+00 -7.66051D+00 -8.65998D-01 1.13163D+00 -5.03011D-01 2.48373D+01
46 -1.90039D-01 3.57499D-01 -4.33633D-01 -1.85552D+00 -9.22276D-01 5.98499D-01 2.71212D-01 6.58309D-02 -9.93787D-02 -3.81675D+00
47 -7.06071D-02 6.00699D-02 -5.79057D-02 -1.57971D-01 -8.14308D-02 2.73276D-01 2.25976D-01 5.79755D-02 2.54760D-02 -2.61100D-01
48 1.38835D-01 -4.02859D-02 -3.26640D-03 -4.20464D-01 -6.40990D-04 3.97444D-01 -2.23307D-02 1.42538D-02 -1.23980D-02 -3.94169D-01
49 1.50917D-01 6.64102D-02 -2.49401D-02 -2.78071D-01 -6.20202D-01 7.57900D-01 4.41735D-01 3.51651D-01 -3.22450D-01 -3.60584D+00
50 1.39794D-01 -6.90064D-03 -2.69709D-02 -5.82293D-01 -5.25710D-02 5.99429D-01 3.79991D-01 1.94271D-01 -2.54446D-01 -7.42423D-01
51 3.26582D-01 -2.44747D-02 -7.01596D-02 -6.53186D-01 -2.96323D-01 4.14024D-01 1.75550D-01 1.24622D-01 -7.49703D-02 -5.66205D-01
52 -1.05424D-01 -3.90407D-02 1.94452D-02 1.30864D-01 1.63140D-01 -9.58649D-02 -2.60835D-01 -7.64519D-02 9.71461D-02 5.12252D-02
53 -3.92926D-01 -5.16432D-02 1.21338D-01 6.63868D-01 2.97238D-01 -7.22657D-01 -6.87888D-01 5.26039D-02 5.13058D-01 8.19257D-02
54 1.31566D-02 3.83523D-02 -7.06902D-02 -3.02995D-03 -1.59319D-01 2.70905D-01 8.45226D-02 8.83795D-04 -1.76036D-01 4.57094D-03
55 -5.60564D-02 -2.96036D-02 3.48125D-02 1.77045D-01 9.87490D-02 -2.13956D-01 -2.36136D-01 3.20046D-01 1.31478D-01 7.10368D-02
56 2.62615D-03 2.57799D-02 -1.64611D-03 -4.58709D-02 -8.72726D-02 9.24162D-02 3.18553D-01 -2.92019D-01 -1.03719D-01 -1.51155D-03
57 -9.34710D-02 1.45230D-03 1.80936D-02 1.77354D-01 8.36362D-02 -1.68023D-01 -1.92204D-01 5.49075D-02 1.71205D-01 -6.12037D-02
58 1.29772D+00 2.44656D-01 -5.63164D-01 -2.52667D+00 -1.37155D+00 3.09439D+00 2.87395D-01 3.31447D-01 -2.16852D+00 9.37459D-02
59 -1.21813D+00 -1.06042D-01 5.28255D-01 1.62189D+00 1.36793D+00 -2.32393D+00 -2.79503D-01 -1.58451D+00 1.34726D+00 -1.84069D-02
60 -1.16694D-01 1.35929D-02 -3.55389D-03 9.10571D-01 -1.41704D-01 -2.78652D-01 -9.84826D-01 4.35248D-01 -6.82100D-01 2.94095D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 4.39751D+01
12 2.79824D+00 4.21188D+01
13 -8.90831D-01 -3.55761D-01 3.78268D+01
14 -6.73435D+00 -1.07053D-01 2.38142D+00 4.67223D+01
15 1.22097D-02 -6.75712D+00 1.77199D+00 -4.70558D+00 4.49406D+01
16 1.48914D+00 1.67034D+00 -8.51212D+00 2.63562D+00 2.02738D+00 4.56652D+01
17 8.41306D-02 3.02754D-01 2.13402D+00 -9.15848D+00 -1.77842D+00 -3.40515D-02 3.58020D+01
18 4.32403D-01 3.54682D-01 1.97414D+00 -2.30407D+00 -8.27820D+00 3.78197D+00 -2.78563D-02 4.09202D+01
19 8.86350D-01 8.79361D-01 -5.50801D+00 6.09642D-02 -9.15960D-01 -7.77796D+01 -1.24138D+00 -2.55451D+01 2.89726D+02
20 -6.24284D-01 -7.16368D-01 6.11484D+00 1.40997D-01 1.53742D+00 -3.88953D+00 -1.33909D+01 -1.00477D+00 6.60361D+00 5.28835D+01
21 -7.22922D-01 -3.50495D-01 5.66827D+00 -4.24106D-02 1.20249D+00 -2.37501D+01 1.17992D-01 -2.21020D+01 9.07431D+01 -2.69256D-01
22 2.13755D-01 4.36063D-03 8.18310D-01 1.58156D+00 -4.10542D-01 -8.19496D+00 -1.00493D+00 1.36267D-01 -3.48406D+00 -9.87633D+00
23 1.08232D-01 1.79017D-01 2.65223D-02 -2.27337D+00 -1.05731D+00 -1.14247D+00 -1.11430D+01 4.90349D-01 -4.85151D-01 -2.86896D-01
24 1.13650D-01 -1.12425D-01 -6.07114D-01 -1.48211D+00 2.47559D-01 -4.99322D-01 -1.44733D+00 -5.73645D+00 -1.35984D+00 -3.25800D+00
25 -2.46712D-02 -4.91940D-02 -1.55029D-01 -1.14314D-01 1.39649D-01 1.08606D+00 -6.57837D-01 8.55789D-01 6.16490D-01 9.81630D-01
26 -2.20517D-02 -2.33523D-02 -8.65115D-02 8.34537D-02 9.83809D-02 -7.19112D-01 -7.31136D-01 2.32426D+00 -2.02138D-01 -3.02872D-01
27 -5.41355D-02 9.63789D-02 9.87898D-02 -1.54860D-01 -2.06021D-01 4.96474D-01 1.07105D+00 -6.16839D-01 2.15636D-01 2.76018D-01
28 3.32924D-02 2.04295D-02 -2.51746D-01 -2.34231D-01 9.24328D-02 1.53226D+00 -9.40109D-01 -5.37676D-01 7.99821D-02 9.00866D-01
29 -2.62372D-02 -3.00299D-03 -2.56519D-01 -2.47439D-01 1.09309D-01 -6.91093D-01 -1.56394D+00 -2.15306D+00 -4.04724D-01 -1.10956D+00
30 -5.08944D-02 1.05517D-02 -1.65564D-01 -2.09338D-01 1.23691D-01 -1.35468D-01 -9.06281D-01 -1.32775D+00 -1.32691D-01 -3.79359D-01
31 -5.48960D-02 -1.24509D-02 2.07258D-01 -6.22667D-01 1.31740D+00 -7.72444D+00 2.53788D-01 6.72909D-01 1.04721D+00 2.94471D+00
32 4.49440D-02 -4.18700D-02 -1.68325D-01 5.08125D-01 -1.27212D+00 5.24170D-01 -5.91860D+00 4.49291D+00 -8.56284D-02 -3.59089D-01
33 -2.38518D-02 6.29752D-02 1.44630D-01 5.34196D-01 -2.33087D+00 -3.43335D-01 1.00471D+00 -1.33695D+01 3.71089D-01 2.37656D+00
34 -1.46177D-01 1.01937D+00 1.04442D-01 2.53185D-01 -3.83220D-01 2.90431D-02 -4.69848D-02 -9.54428D-02 7.24242D-03 4.11487D-02
35 1.18239D+00 -4.08943D-03 -6.72277D-02 7.06580D-02 1.87595D-01 -3.93681D-02 3.48332D-02 -8.20515D-03 3.52748D-02 -3.17737D-02
36 2.71848D-01 3.99389D-01 4.25546D-02 1.09744D-01 1.91254D-01 -6.34267D-02 1.32417D-02 -4.65524D-03 5.93544D-03 2.68404D-03
37 3.08392D-01 -6.76861D-03 -5.46133D-02 -1.21998D-01 -3.11645D-02 6.58738D-02 -7.11830D-02 1.32880D-01 1.00431D-01 -2.75328D-02
38 5.75418D-02 2.44425D-01 8.96517D-03 -2.34244D-01 -5.03174D-02 4.22020D-02 -5.54046D-02 1.81111D-02 7.00489D-02 4.97640D-03
39 1.94796D-01 1.54722D-01 1.41307D-01 -8.49277D-02 -1.33008D-01 4.83083D-02 -2.35598D-03 1.61837D-02 3.08124D-02 -6.48977D-06
40 -1.84468D+01 -1.87525D+00 -3.32331D+00 -9.36064D+00 -4.32743D-01 6.12713D-01 -3.15097D-01 6.82065D-02 5.56998D-01 -2.04060D-02
41 -8.09366D+01 -4.88505D+00 -9.68508D-01 -2.47403D-01 -3.89438D-03 -1.16771D-01 3.16505D-02 -7.14909D-02 2.91452D-01 5.28839D-02
42 -3.52365D+00 -1.28851D+01 1.82047D-02 -5.82567D-01 -1.30618D-02 1.62457D-01 3.48749D-01 4.17973D-02 9.62680D-02 -3.17042D-02
43 1.06483D+01 2.46607D+01 -4.74020D+00 4.04735D+00 7.49696D+00 -1.53024D+00 -5.22594D-01 -7.44214D-01 -8.60367D-01 1.05513D+00
44 -2.14053D+01 -2.19725D+01 -2.72221D-01 2.09040D-01 9.18751D-01 7.15204D-02 3.33409D-02 -2.16575D-02 -7.32744D-02 1.13025D-01
45 -2.22531D+01 -6.56689D+01 -4.54910D-01 4.98164D-01 8.32907D-01 -1.96091D-01 1.01709D-01 2.66592D-01 -5.30118D-01 5.91700D-03
46 2.98270D+00 -9.03598D+00 -1.70036D+01 4.11282D+00 -1.60364D+01 6.28589D-01 -1.51532D+00 4.60490D+00 6.41365D-01 -6.85567D-01
47 1.90880D-01 -1.14966D+00 4.22205D+00 -1.92811D+01 1.89026D+01 -1.09153D+00 1.33685D+00 -5.32726D+00 -3.33386D-01 1.32803D+00
48 3.35685D-01 -7.45048D-01 -1.62940D+01 1.82037D+01 -8.05615D+01 -7.29459D-01 1.50182D+00 -6.17915D+00 3.50550D-01 3.97082D-01
49 -9.00173D+00 9.53766D-01 -2.01883D+01 -2.02044D+01 2.99478D+00 1.24079D+00 5.14171D+00 -7.57431D-01 8.14299D-01 -3.47222D-01
50 -9.11830D-02 -2.81202D-02 -2.03285D+01 -8.06534D+01 9.16703D+00 -9.66509D-01 -6.15103D+00 5.03280D-01 2.30931D-01 3.29240D-01
51 -1.32086D+00 5.97680D-02 2.80955D+00 1.00381D+01 -1.48477D+01 -1.06879D+00 -6.95186D+00 -9.79484D-03 -3.66150D-01 9.38298D-01
52 -5.31672D-02 -2.86765D-02 6.12094D-02 -8.07522D-03 1.78636D-01 -4.40876D-01 -6.67683D-02 -1.16045D+00 1.44222D-01 -9.47911D-01
53 6.11253D-02 5.68143D-02 -8.92521D-02 -4.54552D-01 6.28844D-01 -2.49973D-01 -8.93862D-01 -4.60337D+00 3.36962D-01 -6.15314D-01
54 -4.20316D-02 -1.30569D-02 1.35564D-01 3.73435D-01 -5.29092D-01 -2.17245D-01 -1.62319D+00 -1.76643D-01 8.26781D-02 6.11567D-01
55 -2.36325D-02 8.24742D-03 -4.35517D-02 -2.63946D-02 5.92787D-03 4.61982D-01 2.74163D-01 -1.05651D+00 2.27057D+00 9.08822D-01
56 -5.22426D-02 3.73599D-02 1.61955D-01 1.76222D-01 -4.37499D-01 -1.45603D+00 -2.25462D+00 -9.50421D-01 4.23059D-01 9.77071D-01
57 -2.99944D-02 -1.59278D-02 -1.49991D-01 6.64754D-01 -7.42848D-01 9.55357D+00 4.71670D+00 -3.61111D+00 7.52297D-02 -3.51796D-01
58 -2.68998D-02 -1.95429D-01 6.86922D-01 -1.77569D-01 6.92278D-01 1.20484D+00 -4.06053D-01 -1.23103D+00 7.66913D-01 1.05411D-01
59 -1.49386D-01 3.01590D-01 -5.65121D-02 4.96908D-01 -6.67762D-02 4.69729D-01 -1.72003D+00 -4.24089D-01 -4.14489D-02 5.92534D-01
60 2.01538D-02 -1.08961D-01 -1.74550D-01 -8.51231D-02 6.12220D-01 -8.60525D+00 7.02756D+00 -4.20427D+00 3.79538D-01 2.66052D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 9.67828D+01
22 -3.50916D-01 2.27405D+01
23 -6.27188D-01 9.37272D+00 4.90419D+01
24 4.69799D-02 -8.73765D+00 -1.45913D+01 7.57041D+01
25 8.08734D-02 -7.51166D+00 -5.10087D+00 8.18178D+00 4.10920D+00
26 1.63529D-01 -4.89763D+00 -1.83092D+01 1.79810D+01 4.89936D+00 1.50211D+01
27 -4.91266D-02 7.76381D+00 1.88880D+01 -3.92669D+01 -7.99575D+00 -1.77359D+01 4.14779D+01
28 7.77465D-02 -4.70788D+00 -1.97578D+00 -8.52260D-01 9.57367D-01 3.43556D-01 9.31734D-01 4.51539D+00
29 -1.97375D-01 -2.28297D+00 -1.35996D+01 -4.33810D+00 3.64739D-01 2.45305D+00 8.43201D-01 6.82137D+00 2.70016D+01
30 1.85004D-01 -1.31201D+00 -7.68997D+00 -1.60682D+01 4.57550D-01 -4.82031D-01 -6.62709D+00 -2.74744D+00 -3.55839D+00 3.24152D+01
31 -7.64858D+00 1.52982D-02 -5.52719D-01 1.16842D-01 2.81577D-02 -3.29202D-01 3.60600D-01 3.41265D-01 -3.25135D-01 5.65589D-01
32 1.47615D+00 -8.10935D-02 -1.15273D+00 1.08150D+00 -2.74984D-01 -4.27481D-01 6.18384D-01 -5.50267D-01 -1.33573D+00 1.40468D+00
33 -5.85133D+00 2.78394D-01 6.98342D-01 -1.40711D+00 8.62115D-02 3.76781D-01 -2.53445D-02 2.54325D-02 2.11794D-02 2.94038D-01
34 8.62877D-02 -4.70543D-02 -9.44867D-02 -5.20451D-02 1.56230D-03 2.36258D-02 1.34773D-02 1.05148D-02 1.41340D-02 4.58391D-02
35 2.47764D-02 5.23204D-02 8.05627D-02 1.38049D-02 -1.73208D-02 -3.28553D-02 9.18191D-03 -2.63823D-02 -1.95620D-02 -2.95740D-02
36 4.11551D-02 1.02021D-02 2.92224D-02 5.49497D-02 3.44016D-03 -1.19110D-02 -1.96193D-02 -1.12955D-02 -2.57861D-02 -3.20050D-02
37 -1.33219D-01 -5.71598D-02 -2.99295D-02 1.53542D-01 4.32282D-02 2.54559D-02 -7.37913D-02 5.26792D-03 -2.52458D-02 -8.12182D-02
38 -5.94097D-03 7.19429D-03 -2.46227D-02 5.20303D-02 -2.66593D-02 3.10654D-02 -3.57595D-02 -2.43959D-02 -1.13918D-02 -9.15201D-03
39 -4.16814D-02 1.50111D-02 5.29811D-03 4.98155D-02 1.64869D-03 6.79930D-03 -2.70852D-02 -1.61942D-02 -1.02062D-02 -3.79912D-02
40 -3.10691D-01 -5.53316D-01 1.39251D-01 1.35521D+00 2.61441D-01 2.03658D-01 -4.10072D-01 -3.88776D-04 -1.19888D-02 -3.54738D-01
41 1.31224D-01 3.75893D-01 1.47092D-01 -1.01416D+00 1.22576D-01 -3.29129D-01 1.75097D-01 4.47138D-02 2.75656D-01 5.25020D-01
42 -4.60220D-02 -5.98985D-03 -3.43740D-01 9.43285D-01 1.86566D-01 9.41667D-02 -3.37006D-01 -5.94796D-02 -6.90601D-02 -3.08895D-01
43 9.06763D-01 -1.54808D-01 -5.33982D-01 -2.51883D-02 7.62253D-02 1.29753D-01 -1.26983D-01 6.50536D-02 1.58383D-01 1.02161D-01
44 -1.04832D-01 -8.61683D-02 2.17899D-01 -1.41738D-01 4.36051D-03 -5.85977D-02 1.19518D-01 2.98352D-02 -1.90317D-02 3.85169D-02
45 -1.31850D-01 -3.35696D-02 1.13679D-01 -1.18377D-01 1.57945D-03 -7.95050D-02 1.00159D-01 2.27675D-02 -6.40327D-02 -8.80074D-03
46 8.85618D-01 5.71851D-02 4.20837D-04 -1.59604D-01 -9.44974D-02 7.72292D-02 4.73126D-02 6.50904D-02 6.82390D-02 -1.30016D-02
47 1.43009D-01 3.27253D-02 3.07900D-01 -8.39876D-01 -4.68315D-02 -3.47005D-01 3.56413D-01 -2.80012D-02 6.40565D-02 3.51295D-01
48 1.02390D+00 8.57308D-02 -1.28262D-03 -1.10849D+00 -8.13280D-02 1.71172D-01 7.33724D-01 -3.79450D-02 2.39802D-03 3.76913D-01
49 -6.31802D-01 -7.72332D-01 -3.30353D-02 8.29302D-01 1.69922D-01 9.19844D-02 -8.65801D-02 2.16138D-01 3.23518D-01 2.04065D-01
50 3.44122D-01 9.44637D-01 7.52221D-02 -1.02385D+00 -1.33859D-01 -1.57202D-01 1.75764D-01 -1.05096D-01 -3.31193D-02 -1.00747D-01
51 4.34636D-01 1.18625D+00 2.35072D-01 -9.62070D-01 -2.33953D-01 2.50355D-02 3.39006D-01 -2.91863D-01 -3.36037D-01 -2.44630D-01
52 2.94303D-02 -1.59063D-01 1.83752D+00 2.82114D+00 1.66059D+00 -4.50694D-01 -1.14945D+00 -1.11634D+01 -1.57249D+01 1.31475D+01
53 9.66514D-01 2.19989D+00 8.59467D+00 4.11708D+00 -3.92086D-01 -9.51988D-01 -4.28845D+00 -1.61098D+01 -5.65627D+01 4.15730D+01
54 -5.19013D-01 3.10238D+00 7.46781D+00 -1.66774D+01 -2.12188D-01 -1.15948D+00 -1.35350D-01 1.16924D+01 3.47455D+01 -4.69448D+01
55 -1.60799D+00 2.18647D-01 9.56468D-02 -3.93452D-02 1.11861D-02 2.34408D-01 -1.43675D-01 5.36773D-02 2.51779D-01 -1.86573D-01
56 4.47006D-01 -2.06891D-01 -2.64044D-01 5.91353D-01 -9.79365D-02 -4.06182D-01 3.40551D-01 1.39390D-01 -7.79826D-01 4.54907D-01
57 1.99513D+00 1.31268D-02 -5.41135D-01 -1.69881D+00 4.87310D-02 4.09496D-01 5.42337D-02 1.29971D-01 -5.45209D-01 6.78637D-01
58 8.23794D-01 1.96333D-01 1.16960D-01 -1.53507D-01 -2.97342D-01 -3.87422D-01 4.18982D-01 -4.55618D-01 -6.32955D-01 5.56809D-01
59 -1.80064D+00 1.44847D-01 -5.15270D-01 1.09226D+00 4.72690D-03 5.42217D-02 -2.01700D-01 -4.39609D-01 -2.64832D-01 -2.47923D-01
60 -5.68653D+00 -3.34904D-01 -2.03932D-01 -7.99861D-01 2.24535D-01 1.56051D-01 -2.85348D-03 -4.06766D-01 -2.60163D-01 3.88392D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 4.97214D+01
32 -1.72530D+00 2.85669D+01
33 -2.29673D+00 -1.31961D+01 2.55078D+01
34 2.09286D-01 -1.52209D-01 7.10040D-02 1.53525D+02
35 -1.58047D-01 8.94557D-02 -5.10337D-02 -8.11660D+01 8.73117D+01
36 -4.47067D-03 -8.27228D-03 -3.67813D-02 1.51034D+02 -1.50743D+02 3.00141D+02
37 1.04266D-01 -3.73856D-02 9.25720D-03 1.42777D+01 7.58326D+00 -1.25304D+01 1.83816D+02
38 6.20812D-02 -9.55497D-02 3.36982D-02 -8.22925D+00 -7.25632D+00 2.62132D+00 9.46143D+01 9.86397D+01
39 -1.87620D-02 6.81775D-03 -2.58461D-02 1.64598D+01 4.32232D+00 -1.04080D+01 -1.62373D+02 -1.53870D+02 2.62908D+02
40 -3.08371D-02 1.09854D-01 7.65873D-02 -5.79712D-02 -5.82327D-01 -5.09024D-02 -2.28180D-01 6.21716D-01 -5.08839D-01 7.37296D+01
41 -5.92163D-02 -2.25639D-02 1.12937D-01 2.03246D-01 5.59218D-01 3.04155D-01 8.75419D-01 -5.50678D-01 -7.49942D-01 7.16630D+01
42 1.44386D-02 -4.53088D-02 -1.10348D-02 -1.88752D-02 -6.44285D-01 -3.00497D-01 -1.21592D-01 3.53236D-02 1.19167D-01 6.03205D+00
43 3.62265D-02 -1.66234D-02 1.68661D-01 1.73320D-01 -4.51509D-01 -1.15429D-01 -2.35682D-01 6.02123D-01 -7.40734D-01 3.63204D+00
44 2.66564D-02 1.32592D-02 1.38530D-03 -3.46902D-01 -1.19348D-01 -7.74288D-02 -3.09801D-01 1.08114D-01 -2.47324D-02 1.25639D+01
45 3.75029D-02 3.60147D-02 1.82327D-02 1.55483D-01 4.03603D-01 5.78372D-01 -1.50437D+00 -8.04799D-01 -2.32302D-01 2.03463D-01
46 -2.68211D-01 7.72448D-01 1.11746D+00 -4.11262D-01 1.90721D-01 2.56203D-01 1.90416D-01 -4.67457D-03 -2.87606D-01 5.46426D-01
47 4.95193D-01 -3.39162D-01 -7.68996D-01 -1.26439D-01 1.01663D-01 -7.22606D-02 -3.46492D-02 -3.55231D-02 1.26054D-01 1.79093D-01
48 8.13997D-01 -7.22888D-01 -6.41812D-01 1.68524D-01 -1.84909D-01 2.79457D-01 3.69817D-01 1.53296D-01 -4.25906D-01 -2.88063D-01
49 1.65937D-01 -1.82152D-01 -2.87664D-01 1.41789D-01 -4.92796D-02 1.49354D-01 4.54775D-01 -1.15158D-01 -2.76004D-01 -6.36427D+00
50 1.04824D-01 7.28102D-01 3.24328D-01 1.90208D-01 -1.26802D-01 2.42428D-01 3.47243D-01 1.01525D-01 -4.29519D-01 -8.50908D-02
51 -2.02715D-01 2.97352D-01 6.29019D-01 1.56117D-01 -7.74880D-02 1.87977D-01 2.72937D-01 9.47226D-02 -2.04339D-01 -1.07779D+00
52 -3.00085D+00 1.51824D+00 2.09064D-02 4.39318D-03 6.04675D-02 5.96128D-02 1.40198D-02 9.11372D-02 -3.10507D-02 -5.52566D-02
53 1.47700D+00 2.67503D+00 3.09937D-01 1.15230D-01 -1.06048D-02 6.35244D-02 -5.30399D-02 7.83827D-02 -1.06717D-01 -3.44641D-01
54 -2.81726D-01 -6.68398D-01 -1.78250D+00 -5.88483D-02 3.14396D-02 1.54344D-02 5.83164D-02 -3.73075D-02 4.41963D-02 1.86526D-01
55 -9.24461D+01 -3.62217D+01 1.93619D+01 -1.46896D-01 6.01481D-02 -6.60752D-02 -1.08569D-01 -7.98635D-02 6.28066D-02 1.17044D-02
56 -4.40955D+01 -2.84549D+01 1.67947D+01 4.27048D-02 2.53198D-02 -1.15936D-01 -2.82143D-02 -9.41120D-03 1.13966D-01 9.60572D-03
57 1.23529D+01 1.18542D+01 -1.44443D+01 2.00124D-01 -9.01403D-02 1.06381D-01 3.88176D-02 -9.05361D-04 -9.37526D-02 -1.57065D-02
58 -6.44945D+01 4.09964D+01 -1.33417D+01 -3.95365D-01 2.24146D-01 -9.92507D-02 4.70275D-01 2.10420D-01 3.61304D-01 -1.86418D-01
59 4.97609D+01 -5.05605D+01 2.07025D+01 6.12746D-02 9.53398D-02 -2.28402D-01 -8.41893D-01 -1.94228D-01 5.78362D-01 -2.12670D-01
60 -8.21116D+00 1.39909D+01 -1.56610D+01 -1.50533D-02 6.51737D-02 -8.67449D-03 -8.22606D-02 -3.48450D-03 1.72966D-01 -6.43297D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 3.06312D+02
42 1.63083D+01 4.83350D+01
43 -2.08654D+00 -7.66150D+00 1.01352D+02
44 -1.17930D+01 -2.80050D+01 -4.25250D+01 8.07610D+01
45 -2.27893D+00 -1.88646D+00 -9.21655D+01 8.21001D+01 2.48108D+02
46 -4.32145D-01 -2.94213D-02 1.12802D+00 7.49653D-01 -3.67093D-01 7.36987D+01
47 1.30264D-01 -3.14544D-01 5.86885D-01 4.30860D-01 3.47199D-01 -1.96466D+01 6.78304D+01
48 -2.98422D-01 -1.12612D-01 2.98149D-01 -1.94180D-02 1.47542D+00 5.69414D+01 -6.95139D+01 3.02317D+02
49 1.86462D-01 -3.85570D-01 4.94662D-01 8.41447D-02 2.97594D-01 1.68705D+00 7.18559D+00 2.02070D-01 7.97214D+01
50 7.00516D-01 5.35471D-01 -6.24078D-01 -2.78207D-02 7.50448D-02 -1.27255D+00 -7.02052D+00 2.24761D+00 7.54455D+01 3.04156D+02
51 -1.91824D-01 1.45833D-01 2.28897D-01 1.58659D-01 -2.12256D-01 9.30412D+00 2.89366D+01 -2.57190D+00 -1.32585D+01 -3.49836D+01
52 2.76174D-01 1.42662D-01 -8.13752D-02 -7.16156D-02 -9.47831D-02 -2.05845D-01 1.39485D-01 5.73100D-02 -1.61249D-02 -2.22224D-01
53 8.65213D-02 -2.73642D-03 -1.23955D-01 -4.24005D-02 4.98043D-02 -4.72004D-01 4.15374D-01 9.88327D-01 4.05179D-01 -6.15883D-01
54 1.44041D-04 -1.07911D-01 -1.07462D-01 1.10129D-01 3.24818D-02 2.16786D-01 -1.48006D-01 -4.01440D-01 -4.13914D-01 4.64035D-01
55 -3.85404D-02 1.90763D-03 3.86517D-02 -2.07005D-02 3.39331D-02 6.66721D-02 7.93011D-02 -2.99660D-01 -6.24959D-02 1.21545D-01
56 -3.93622D-02 -2.49927D-02 1.28451D-02 4.65938D-02 3.92180D-02 -3.35149D-02 -2.98829D-01 -6.63200D-01 -3.85715D-02 -2.73040D-02
57 7.69678D-02 -4.23517D-02 7.97282D-02 2.22036D-02 8.93079D-02 1.79150D-01 -6.30043D-01 -4.75688D-01 6.44328D-02 -4.36162D-01
58 -1.63244D-01 -1.26588D-01 -4.74597D-01 1.10618D-01 -4.54080D-01 -7.75809D-01 3.66511D-01 6.74749D-01 1.73528D-01 -3.69898D-01
59 -3.07301D-01 4.32046D-01 -4.50188D-02 -3.56783D-02 4.82256D-01 1.38575D-01 -3.57494D-01 -4.35438D-01 -3.46426D-01 -9.31010D-02
60 7.61432D-02 -8.44163D-02 -1.39086D-01 -2.86579D-02 5.80740D-02 -3.11942D-01 1.09580D-01 8.94737D-01 2.33932D-02 -5.86076D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 5.31884D+01
52 -1.18885D-01 4.87898D+01
53 -7.08146D-01 5.32321D+01 1.91813D+02
54 5.45025D-01 -5.55828D+01 -1.55455D+02 2.54710D+02
55 1.78777D-01 -3.42321D-01 -1.23422D+00 2.68277D-01 3.64501D+02
56 -1.08139D-01 -2.66122D+00 3.04459D+00 9.09733D-01 1.48739D+02 1.04316D+02
57 -6.25516D-02 -1.65188D+00 3.03153D+00 -1.86654D-01 -7.14824D+01 -5.56869D+01 6.84968D+01
58 -2.45211D-01 2.80323D+00 3.43787D+00 -3.52810D-01 -2.33735D+01 2.26897D+01 -6.62391D+00 2.59603D+02
59 -3.84051D-01 3.11411D+00 -1.43266D+00 1.32494D+00 -1.77388D+01 1.23566D+01 -6.46423D+00 -1.70401D+02 1.87181D+02
60 -7.06582D-01 2.87254D+00 8.71385D-01 2.17659D-01 5.50379D+00 -8.07761D+00 1.89062D+00 5.49145D+01 -7.13781D+01 7.93156D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -92.57 -61.48 -29.57 -6.46 19.18 32.39
1 -0.00262 0.00654 -0.05284 -0.06488 -0.04634 -0.02282
2 0.00519 0.00676 -0.01727 0.03292 -0.02828 0.04232
3 -0.01839 0.17379 0.01235 0.02777 0.00662 -0.01664
4 -0.00158 0.00096 -0.05550 -0.06865 -0.05139 -0.01928
5 0.00300 -0.00348 -0.03114 0.00992 -0.05331 0.07050
6 -0.00051 0.10405 0.03234 -0.00503 -0.03564 0.00766
7 0.00982 -0.04297 -0.03236 -0.08617 -0.07644 -0.01011
8 -0.01563 -0.02591 -0.00883 -0.02427 -0.09514 0.10691
9 -0.00202 0.06262 0.05733 -0.03375 -0.07338 0.03093
10 -0.01396 0.04897 -0.08037 -0.05017 -0.02351 -0.02468
11 0.02678 0.00571 -0.07811 0.02693 -0.03218 0.05380
12 0.02120 0.08328 0.01589 -0.00334 -0.03680 0.00001
13 -0.01468 0.05275 -0.08426 -0.04611 -0.02634 -0.02646
14 0.03229 0.01076 -0.05967 0.01810 0.02590 0.06719
15 0.03456 0.02711 0.06731 -0.03431 -0.03252 0.01648
16 -0.00410 0.01944 -0.03608 -0.06930 0.01068 -0.01132
17 0.00501 0.00832 -0.01113 -0.00358 0.04547 0.08727
18 0.07071 -0.00013 0.06325 -0.03567 -0.01764 0.01137
19 -0.00952 0.03173 -0.05118 -0.06167 0.00980 -0.01207
20 0.00995 0.00077 -0.00845 -0.00495 0.09271 0.10118
21 0.08528 -0.03101 0.10159 -0.05415 -0.01664 0.01138
22 -0.01540 0.01572 -0.01526 -0.07861 0.06927 0.00995
23 0.00802 0.00987 -0.02170 0.00076 0.02941 0.07991
24 0.10772 0.00793 -0.00610 -0.00443 0.00532 0.00253
25 -0.07465 0.01390 -0.04018 -0.06555 0.07866 0.02207
26 0.04634 0.01521 -0.06451 0.02051 0.03979 0.06846
27 0.11191 0.01034 -0.03348 0.00897 0.01251 -0.00084
28 0.03832 0.01536 0.03151 -0.10157 0.10760 0.01006
29 -0.03493 0.00354 0.02128 -0.01767 0.00378 0.08903
30 0.12433 0.01166 -0.03184 0.00785 0.01561 -0.00301
31 0.02332 -0.01587 0.01014 -0.09056 -0.00101 -0.02024
32 -0.03337 0.01057 0.04101 -0.02783 0.02374 0.09765
33 0.06091 -0.00084 0.08000 -0.04326 -0.02337 0.01395
34 0.00667 -0.03676 -0.03527 -0.08079 -0.06819 -0.01360
35 -0.00873 0.03498 0.02851 0.02268 -0.04723 0.05203
36 -0.03135 0.21367 0.02526 0.03187 0.00998 -0.01697
37 -0.01181 0.04421 -0.07096 -0.05077 -0.02705 -0.02867
38 0.01476 0.05928 -0.02441 0.06627 0.01311 0.02223
39 -0.01920 0.23338 -0.00567 0.05831 0.04601 -0.03352
40 -0.01368 0.05096 -0.06155 -0.05850 0.01863 -0.01391
41 0.02579 0.00442 -0.08028 0.02807 -0.04419 0.05195
42 0.04007 0.09968 -0.04537 0.02058 -0.04658 -0.02186
43 -0.02319 0.08199 -0.11324 -0.02938 -0.04001 -0.03802
44 0.04577 0.00755 -0.13132 0.04578 -0.05884 0.03304
45 0.00880 0.09888 0.02166 -0.00089 -0.03436 0.00188
46 -0.02556 0.08984 -0.11335 -0.02915 -0.02030 -0.03220
47 0.06388 0.01620 -0.09363 0.03337 0.04684 0.05518
48 0.04592 0.01965 0.06506 -0.03426 -0.02814 0.01465
49 -0.01538 0.04630 -0.09674 -0.04118 -0.06296 -0.03540
50 0.02896 0.01065 -0.04939 0.01370 0.03594 0.07201
51 0.00703 0.01113 0.11636 -0.05726 -0.04295 0.03292
52 0.05747 0.00777 0.04404 -0.10558 0.08492 -0.00423
53 -0.05813 0.00089 0.04889 -0.03106 0.00143 0.09885
54 0.10749 0.00662 0.00182 -0.00776 0.00518 0.00224
55 0.02257 -0.03440 0.00991 -0.09757 -0.02628 -0.02189
56 -0.02668 0.04126 0.06579 -0.02318 0.07362 0.09953
57 0.07097 -0.01389 0.12818 -0.06257 -0.02449 0.01098
58 0.02157 -0.04074 0.00526 -0.09893 -0.03925 -0.02124
59 -0.04691 -0.01282 0.03400 -0.03770 -0.02629 0.09985
60 0.02823 0.01367 0.07519 -0.04357 -0.04051 0.02306
7 8 9 10 11 12
Frequency 60.27 62.92 95.96 161.90 197.51 228.25
1 0.02278 -0.02780 -0.00851 0.00598 -0.05177 -0.04204
2 0.20045 -0.06324 -0.02434 0.01523 -0.01964 0.05096
3 0.04430 -0.01362 -0.00487 -0.05024 0.03187 -0.03331
4 0.00752 -0.02004 -0.00281 0.00996 -0.04137 -0.04449
5 0.06456 0.00952 0.02262 0.01413 0.05502 -0.01348
6 -0.00973 0.02036 0.00653 0.00528 -0.02263 0.05617
7 0.01738 -0.00935 -0.00672 0.02428 -0.09472 0.03640
8 0.01455 0.10846 0.06285 -0.05451 0.07528 -0.04140
9 -0.02680 0.07537 0.02320 -0.01710 -0.04815 0.09773
10 -0.02390 -0.01839 0.00799 -0.01672 0.01047 -0.05789
11 -0.02294 -0.04391 0.02096 0.11499 0.09251 0.01294
12 -0.04958 -0.01319 -0.00002 0.08959 -0.01825 0.07137
13 -0.02525 -0.01911 0.01070 -0.00677 0.01695 -0.04209
14 -0.03301 -0.02993 0.00304 -0.00545 0.02681 0.03802
15 -0.00638 -0.01125 -0.03035 0.05886 -0.02597 -0.06579
16 -0.00409 -0.01576 -0.01909 -0.05254 0.01910 -0.01558
17 -0.01883 -0.01750 -0.00788 -0.00387 -0.03679 0.00322
18 0.00031 -0.01881 -0.04452 0.01205 0.03633 -0.03381
19 -0.00637 -0.00318 -0.01009 -0.03897 0.00049 -0.04243
20 0.00257 0.02874 -0.01769 0.00572 -0.05766 0.01430
21 0.00633 -0.05060 -0.06436 -0.02062 0.08289 0.03254
22 0.02500 0.03917 -0.01313 0.01031 0.00891 0.00327
23 -0.02800 -0.03118 -0.00955 -0.02637 -0.04220 0.00576
24 0.00541 0.03136 -0.03871 -0.00315 0.00640 -0.02058
25 0.02966 0.10605 -0.12610 0.06105 0.03245 0.03661
26 -0.02740 -0.01534 0.02259 -0.06248 -0.08091 0.01962
27 0.00655 0.05437 -0.04796 -0.00974 -0.00941 -0.00734
28 0.04823 0.00401 0.15286 0.05014 0.00455 -0.00081
29 -0.03671 -0.06018 -0.05930 -0.01366 -0.01480 -0.02022
30 0.00811 0.05030 -0.02688 -0.01198 -0.01085 -0.01001
31 -0.00546 -0.08373 -0.02385 -0.09513 0.09459 0.10241
32 -0.02416 -0.04422 -0.01321 0.00988 -0.02582 -0.03978
33 -0.00116 -0.03069 -0.04783 0.01410 0.04291 -0.04233
34 0.03605 -0.02352 -0.01469 0.03613 -0.11317 0.03954
35 0.22102 -0.00474 -0.01134 -0.05404 -0.05830 0.03578
36 0.04593 0.01464 0.00586 -0.10435 0.04892 -0.09081
37 0.00495 -0.02824 -0.00051 -0.02078 0.00555 -0.12120
38 0.21797 -0.11555 -0.04621 0.06159 -0.05266 0.00358
39 0.04135 -0.04573 -0.01199 -0.04223 0.05557 -0.12078
40 -0.02309 -0.01097 -0.00607 -0.10625 -0.03290 -0.07445
41 -0.01784 -0.04323 0.02434 0.13104 0.10108 0.01361
42 -0.14765 -0.06142 0.01931 0.24204 0.04790 0.14857
43 -0.04722 -0.02418 0.03011 0.03813 0.05260 0.01239
44 -0.10177 -0.08920 0.03827 0.28646 0.15690 0.07771
45 -0.02918 0.00287 0.00411 0.04714 -0.02382 0.08014
46 -0.05209 -0.01139 0.02749 -0.01401 -0.01040 0.04274
47 -0.05577 -0.03504 0.00463 -0.06738 0.07641 0.13545
48 -0.00624 -0.01479 -0.03395 0.04456 -0.00516 -0.06008
49 -0.01742 -0.03217 0.01963 0.06055 0.06442 -0.08891
50 -0.03130 -0.02556 -0.00118 -0.01898 0.00630 0.03729
51 0.02330 -0.00791 -0.04090 0.10756 -0.07239 -0.17319
52 0.03359 -0.05943 0.15442 -0.00271 0.02956 0.02673
53 -0.03404 -0.06579 -0.06514 0.01770 -0.01109 -0.04391
54 0.00589 0.02289 -0.03080 0.00037 0.00433 -0.02321
55 -0.00887 -0.08185 -0.05186 -0.11230 0.11680 0.13961
56 -0.01729 -0.07568 0.05351 0.03758 -0.04976 -0.08786
57 -0.00132 -0.08686 -0.02906 -0.00051 0.08484 0.01059
58 -0.00960 -0.07005 -0.05619 -0.11786 0.12235 0.14609
59 -0.03004 -0.01804 -0.05253 -0.00867 -0.00772 -0.01382
60 -0.00524 0.00022 -0.05338 0.03699 0.00398 -0.10276
13 14 15 16 17 18
Frequency 263.40 299.36 368.23 386.68 420.77 480.93
1 0.00181 -0.01289 -0.01506 -0.02586 -0.06155 -0.02816
2 -0.08813 -0.00684 -0.00522 0.01212 0.04880 -0.01554
3 -0.06431 -0.00226 0.00507 -0.02788 -0.08806 -0.03116
4 0.00039 -0.00698 -0.01144 -0.01824 -0.05319 -0.00142
5 0.01575 0.01502 0.00635 0.01013 -0.01055 0.09507
6 0.00330 -0.00586 -0.00183 0.00849 0.03539 0.06494
7 0.01556 -0.02207 -0.01474 -0.01401 -0.06551 -0.00726
8 0.00447 0.01124 0.00161 0.01035 -0.01566 -0.03616
9 0.00351 -0.01703 -0.00630 0.01283 0.02587 0.00359
10 -0.00951 -0.01674 -0.01564 0.00189 0.05098 0.02438
11 0.00473 0.02564 0.01507 0.00110 -0.01660 0.02392
12 0.00215 0.01292 0.00588 0.00629 0.01092 0.00141
13 -0.00924 -0.00745 -0.00937 0.02016 0.09776 0.02427
14 0.01047 -0.11349 -0.06342 -0.03058 -0.01671 0.04780
15 -0.00935 0.04870 0.02535 0.01709 -0.00748 0.06709
16 -0.00700 0.01034 0.02862 0.05071 0.10269 -0.03477
17 0.00015 -0.00934 0.00325 -0.00815 -0.02486 0.03051
18 -0.00039 -0.04691 0.00156 0.01197 0.00371 -0.00837
19 -0.01143 -0.00127 0.02569 0.06388 0.12091 -0.02945
20 -0.00047 -0.02557 0.05654 0.03598 -0.02500 -0.02222
21 0.01015 -0.01540 0.00511 -0.02534 -0.04143 -0.01966
22 -0.00350 0.00755 0.02667 0.03650 0.04553 -0.03657
23 -0.00155 0.01353 0.01983 0.00912 -0.02123 0.01084
24 -0.00186 -0.03240 0.01178 0.01355 0.00680 -0.00911
25 0.00509 0.01833 -0.02359 -0.00722 -0.03457 0.01479
26 -0.00571 0.09904 0.02636 0.00332 -0.00573 -0.01665
27 -0.00200 0.01109 0.00749 0.00212 -0.00282 -0.01324
28 -0.00090 -0.03316 0.03396 -0.02228 -0.01020 0.00295
29 -0.00106 -0.08149 0.09393 0.07830 -0.01754 -0.02393
30 -0.00227 0.01242 -0.01090 -0.00953 0.00774 0.00254
31 0.01408 0.07311 -0.01159 0.02759 -0.03758 0.02463
32 -0.00628 0.06098 -0.09659 -0.10547 0.05325 -0.02710
33 -0.00111 -0.01646 -0.04053 -0.02632 0.02547 -0.02837
34 0.00181 -0.02320 -0.02573 0.01043 0.10414 -0.03205
35 0.45220 0.00257 0.01177 0.02068 0.11951 -0.36323
36 0.21851 0.00890 0.02050 -0.04625 -0.15162 -0.20905
37 0.01306 -0.00360 -0.00511 -0.06100 -0.21101 -0.01674
38 0.64145 0.01564 0.01931 0.01123 0.13965 0.17077
39 0.37664 0.01817 0.02713 -0.05334 -0.14672 0.09031
40 -0.01289 -0.11222 -0.07237 -0.01983 0.07420 0.16774
41 0.00790 0.04936 0.02895 0.00600 -0.02276 0.00110
42 -0.00345 0.07691 0.05131 0.01680 0.00817 -0.36281
43 0.00030 0.02928 0.02199 0.02244 0.09112 -0.10786
44 -0.00038 0.11604 0.07564 0.00954 -0.05913 -0.35401
45 0.01081 -0.00021 0.00069 0.01418 0.04856 0.09014
46 0.00003 -0.07507 -0.05968 -0.00678 0.08147 0.00531
47 0.02836 -0.33625 -0.23400 -0.08662 0.01285 -0.08439
48 -0.00647 0.00375 -0.00888 0.00911 0.00436 0.03580
49 -0.01251 0.07142 0.03489 0.03144 0.10244 0.07819
50 0.00902 -0.10785 -0.05290 -0.02596 -0.02195 0.04554
51 -0.02932 0.27241 0.20653 0.07953 -0.03348 0.17958
52 0.00604 0.00218 -0.05020 0.16863 -0.07436 0.00600
53 -0.00278 -0.17688 0.19967 0.07103 -0.01498 -0.04237
54 -0.00157 -0.05553 0.04575 0.03548 -0.00682 -0.01274
55 0.01113 0.05556 0.14551 -0.20671 -0.01031 0.04626
56 0.00779 0.14197 -0.50891 0.42751 -0.06472 -0.05855
57 0.01525 0.07428 -0.22763 0.08820 -0.09611 -0.00598
58 0.00741 0.04637 0.19023 -0.26282 -0.00190 0.04793
59 -0.01858 0.02327 0.14220 -0.46809 0.14275 -0.02402
60 -0.01624 -0.03317 -0.02114 -0.11546 0.15642 -0.09155
19 20 21 22 23 24
Frequency 522.08 537.33 581.52 613.07 649.29 751.49
1 -0.00403 0.02527 -0.00046 -0.08519 -0.04995 -0.03901
2 -0.00300 0.01781 -0.00658 -0.01773 0.04925 0.01477
3 0.01125 -0.02317 0.01277 0.02127 0.01610 0.00026
4 -0.00488 0.00772 -0.00295 -0.05580 -0.03880 -0.02121
5 -0.00658 -0.06924 -0.00563 0.02495 -0.12060 -0.01017
6 -0.00516 -0.01054 -0.02147 -0.01865 -0.08271 -0.06374
7 0.01965 -0.06869 0.01552 0.09078 0.03535 0.03356
8 -0.00686 0.02726 0.00066 -0.06426 0.03838 0.02070
9 0.01212 -0.02123 -0.00804 0.04423 0.05597 -0.02257
10 -0.00988 0.04652 -0.03283 0.01866 0.03347 -0.03443
11 0.00876 -0.02837 0.01702 0.07583 -0.02369 -0.01672
12 -0.01112 0.02971 0.01137 -0.08424 -0.05630 0.06196
13 -0.01166 0.03543 -0.03211 0.04010 0.03785 0.02408
14 -0.00296 0.04930 0.07163 0.01941 0.03593 0.03750
15 -0.02556 0.07642 0.07547 -0.01829 0.02650 0.10154
16 0.02640 -0.07281 0.07958 -0.00138 -0.00313 0.01227
17 0.07684 0.03475 0.07276 -0.01616 0.02178 -0.03289
18 -0.05954 -0.00911 0.04631 0.00103 0.01365 -0.01659
19 0.03052 -0.06148 0.07518 0.00414 0.00754 0.03729
20 0.15277 -0.06890 0.18067 -0.07949 -0.06128 -0.02347
21 -0.07599 -0.03425 0.05041 -0.00812 -0.00925 -0.08275
22 0.02635 -0.08136 0.10067 -0.03469 -0.04767 0.03696
23 -0.00699 0.02580 0.01693 -0.00210 0.02839 -0.10719
24 0.07083 -0.00311 -0.03685 -0.00379 -0.01148 0.01630
25 -0.04878 0.02963 -0.02516 0.01254 0.01722 -0.01942
26 -0.13483 -0.02245 0.00525 0.00812 -0.00438 0.01386
27 -0.00383 -0.00292 -0.08540 0.01315 -0.01729 0.08658
28 -0.01558 0.01692 -0.04524 0.01132 0.00689 -0.00498
29 0.01596 -0.00555 -0.08224 0.00139 -0.01553 0.00165
30 0.08030 0.00946 0.00288 -0.01079 0.00702 -0.07806
31 0.03279 0.02950 -0.01545 -0.01238 -0.00196 0.01738
32 0.07419 -0.02450 -0.05401 0.00384 -0.01890 0.03620
33 -0.09618 -0.03297 0.01554 0.02009 0.01114 -0.07887
34 -0.02668 0.18055 -0.03020 -0.16094 -0.13355 -0.17273
35 0.00754 0.42714 0.12896 0.31877 -0.30769 -0.00496
36 0.03058 0.09430 0.10080 0.24147 -0.11959 0.06957
37 0.01552 -0.11723 0.02397 -0.02545 0.00831 0.06860
38 -0.02006 -0.15342 -0.10586 -0.27459 0.29225 -0.02545
39 0.01574 -0.23431 -0.02828 -0.08665 0.20888 0.05880
40 -0.03053 0.15506 0.02452 0.08901 0.07105 0.06253
41 0.01232 -0.06210 0.00119 0.05614 -0.04726 -0.03988
42 0.02989 0.06119 -0.00101 -0.14950 0.20537 0.00907
43 0.02156 -0.03319 -0.10149 0.00519 0.03074 -0.15056
44 0.05029 -0.03744 0.00382 -0.04318 0.16635 -0.06651
45 -0.01193 -0.00791 -0.01759 -0.04399 -0.13189 0.02318
46 -0.03084 0.04099 -0.05302 -0.08904 -0.04330 0.10596
47 -0.15762 -0.05978 0.07260 -0.12312 -0.06475 0.15360
48 -0.06091 0.04660 0.08110 -0.02512 0.02073 0.11242
49 -0.01395 0.04795 -0.06528 0.16346 0.06250 -0.02167
50 0.01995 0.05617 0.08450 -0.00088 0.04165 0.03280
51 0.14396 0.16512 0.08888 0.12412 0.13396 -0.04030
52 0.00445 0.02718 -0.05709 -0.00380 0.00255 0.00540
53 -0.03608 -0.01698 -0.17519 0.02602 -0.03646 0.12388
54 0.04511 0.00210 -0.08083 0.00549 -0.01290 0.03331
55 0.02908 0.05543 -0.02919 -0.02105 -0.00452 0.02831
56 0.09594 -0.04021 -0.10391 0.01997 -0.02088 0.04537
57 -0.07084 0.03650 -0.13563 0.01841 -0.00257 -0.02710
58 0.01783 0.05773 -0.02221 -0.02124 -0.00142 0.02691
59 0.05425 -0.02774 -0.06764 0.00369 -0.02755 0.06095
60 -0.10217 -0.13625 0.00587 0.05466 -0.00963 -0.04399
25 26 27 28 29 30
Frequency 774.05 843.02 877.57 930.04 940.11 973.33
1 -0.05237 0.03100 -0.03811 -0.03516 0.02533 -0.00799
2 0.00536 -0.01272 0.01082 -0.01201 0.00213 0.00311
3 -0.01253 0.00300 -0.01989 0.00643 0.00798 -0.01461
4 -0.01955 0.01235 -0.00701 0.01005 -0.00306 -0.00376
5 0.06456 0.02211 0.04458 0.05313 -0.05400 0.04039
6 -0.03985 0.03309 -0.01985 0.04043 -0.02199 0.01079
7 0.03998 -0.01612 0.02375 0.00580 -0.00737 0.00249
8 0.00588 -0.00937 0.01049 -0.02737 0.01135 -0.00476
9 -0.04476 0.00428 -0.03459 0.01261 0.01005 -0.01744
10 -0.03341 -0.04939 0.04504 0.06698 -0.05766 0.03641
11 -0.06308 -0.01250 -0.06971 -0.03112 0.05677 -0.05131
12 0.07151 -0.02539 0.07160 -0.10548 0.02697 0.01722
13 0.05122 -0.01695 0.01506 0.00793 0.01000 -0.02890
14 -0.05128 0.02730 -0.00774 -0.04930 -0.00165 0.03920
15 0.04005 -0.00360 -0.06855 0.08785 -0.00892 -0.03337
16 0.03708 0.13883 -0.03160 -0.04245 0.02655 0.01849
17 -0.02418 0.04509 0.10116 0.03615 -0.03578 0.00311
18 -0.00442 0.01554 -0.02448 0.03000 -0.03757 0.05827
19 0.05954 0.14126 -0.04708 -0.01291 0.02660 0.00306
20 -0.15637 -0.10348 0.17786 0.07358 -0.04223 0.04238
21 -0.05445 0.00559 0.01077 -0.04938 -0.03728 0.09424
22 -0.07423 -0.15148 -0.00361 0.01018 -0.01373 -0.01085
23 0.09643 -0.01234 -0.03383 -0.00837 0.00148 0.00174
24 -0.00868 -0.00169 0.00468 0.00306 -0.00957 0.00110
25 0.02500 0.02779 -0.00477 0.00030 0.01228 0.00737
26 -0.01924 -0.01298 -0.00328 -0.00007 -0.00260 0.00089
27 -0.06049 0.05104 0.02993 0.00699 -0.00532 0.01023
28 0.01954 0.02519 -0.01220 -0.02088 -0.03124 -0.02039
29 0.01571 -0.03374 -0.02193 -0.00408 0.02267 -0.00457
30 0.07718 -0.05450 -0.04444 -0.01548 0.01823 -0.02335
31 -0.00289 0.00974 -0.00080 -0.00666 -0.02011 -0.03555
32 -0.00610 0.01251 0.00842 0.02394 0.03040 -0.04228
33 -0.01284 -0.00737 0.10558 -0.02192 0.03597 -0.07215
34 -0.22060 0.07714 -0.16366 0.05381 0.03638 -0.06948
35 0.01593 -0.00816 0.00150 0.01843 -0.00208 -0.00185
36 0.09357 -0.02166 0.04959 -0.03097 -0.00056 0.01988
37 0.09087 -0.00120 0.06907 -0.11451 0.01502 0.05218
38 -0.09272 -0.00585 -0.05431 0.00731 0.02168 -0.02968
39 0.03794 -0.01831 0.02425 -0.04166 0.01135 0.01089
40 -0.11187 -0.17303 0.05876 -0.20410 0.05584 0.05212
41 -0.03658 0.02278 -0.07375 0.04076 0.02846 -0.05973
42 0.05013 0.02262 0.12021 0.06477 -0.13225 0.13568
43 0.01429 0.01088 0.17564 0.16200 -0.19146 0.17269
44 -0.02952 0.08729 -0.04232 0.21549 -0.10862 0.02630
45 0.07959 -0.03378 0.12493 -0.15602 0.02612 0.05433
46 0.18173 -0.08849 0.09978 0.03478 0.01617 -0.09728
47 0.14942 -0.00734 -0.17140 0.24560 -0.01793 -0.08712
48 0.06202 0.00367 -0.13158 0.16042 -0.01623 -0.04700
49 -0.07906 -0.14381 -0.02984 -0.14268 0.10225 -0.05004
50 -0.03861 0.08143 0.02821 -0.03656 -0.03546 0.07349
51 -0.16739 0.11062 0.09585 -0.19111 -0.03913 0.16788
52 -0.01497 -0.01189 0.11703 0.31973 0.73329 0.42255
53 -0.07975 0.06453 0.01930 -0.07528 -0.17947 -0.14194
54 -0.01780 0.02104 0.03195 0.02544 0.06519 -0.01161
55 -0.00568 -0.06006 0.01066 0.05613 0.02382 -0.00991
56 -0.00635 0.01007 -0.15313 -0.13099 -0.18355 0.12842
57 -0.02768 -0.28299 -0.11853 -0.06296 -0.18022 0.29089
58 0.00261 -0.09185 -0.06317 0.01608 -0.03289 0.14499
59 0.01910 -0.08433 -0.18721 -0.03696 -0.02610 0.34404
60 0.04104 0.05116 -0.18607 -0.23611 -0.05515 0.34398
31 32 33 34 35 36
Frequency 1035.15 1057.76 1102.97 1135.86 1208.06 1212.83
1 0.02529 0.00937 -0.09224 -0.02177 -0.00142 0.00418
2 -0.01055 -0.00325 -0.03501 -0.02412 -0.00432 -0.00480
3 -0.00451 0.01465 0.08314 0.04091 -0.00177 0.01581
4 0.00187 -0.00375 0.05002 0.01844 0.00430 -0.01077
5 0.05444 -0.04113 -0.00713 0.02463 0.03895 -0.02557
6 0.03752 -0.01841 -0.00525 0.01012 0.01968 -0.02325
7 -0.01203 -0.00229 0.06307 0.02825 -0.00055 0.01407
8 -0.01595 0.00369 0.02917 0.01000 -0.00601 0.01180
9 0.00326 0.00908 -0.06440 -0.03385 -0.00349 -0.01185
10 -0.09450 -0.06156 0.03080 -0.08519 -0.00662 -0.02040
11 -0.07425 0.03766 0.00241 -0.05000 -0.02079 0.00773
12 -0.04984 -0.00455 0.02931 0.00575 -0.01221 0.02715
13 0.07800 0.09247 -0.04814 0.08411 -0.03028 0.00802
14 0.09710 -0.06540 0.01385 0.02067 -0.00001 0.00929
15 0.01309 -0.00853 0.00321 -0.05084 0.01979 -0.03613
16 -0.02312 0.00072 0.02542 -0.04257 0.01099 0.00424
17 -0.02463 0.11015 -0.01211 -0.00262 -0.04708 -0.02369
18 -0.08943 0.00204 -0.07042 0.12988 -0.05496 0.07180
19 0.04714 0.02749 0.02558 -0.09129 -0.03439 0.16169
20 -0.20617 0.25575 -0.03949 0.03415 0.16223 -0.26668
21 -0.24488 -0.07255 -0.07119 0.25495 0.05098 -0.30047
22 0.05260 -0.02489 -0.00293 0.00850 0.00550 0.03348
23 -0.01515 0.02996 -0.00200 -0.01070 0.12885 0.06997
24 0.00252 0.03289 0.00089 -0.01257 0.08679 0.05458
25 -0.00916 -0.00156 -0.00063 0.00237 -0.00868 -0.00638
26 0.00135 -0.01501 -0.00368 0.01160 -0.03616 -0.01072
27 -0.00457 0.02631 0.00311 -0.01287 0.04420 0.01151
28 -0.00638 0.00066 0.00241 -0.00537 0.00560 -0.00290
29 0.01637 -0.02476 0.00875 -0.00978 -0.01038 -0.01438
30 0.01078 -0.05517 0.00430 0.00647 -0.07996 -0.04749
31 -0.00616 -0.01863 -0.00249 0.00523 0.00502 -0.02755
32 -0.01648 -0.05172 -0.01623 0.03279 -0.00189 0.02502
33 0.05876 0.01208 0.03062 -0.05657 0.01232 -0.01412
34 0.02028 0.05768 0.27308 0.15625 0.00376 0.06666
35 -0.01512 0.00307 0.00648 -0.01258 -0.00619 -0.00210
36 -0.00281 -0.01115 -0.12249 -0.06349 -0.00553 -0.02222
37 0.04813 -0.04183 -0.50195 -0.20921 0.00085 -0.05617
38 -0.02776 0.02720 0.14479 0.05693 -0.00478 0.02251
39 0.00093 -0.00689 -0.11427 -0.05114 -0.00052 -0.01311
40 -0.20939 -0.21124 0.00217 -0.05136 0.26169 -0.12441
41 -0.04615 0.09123 0.01465 -0.06209 -0.11051 0.04369
42 0.13163 -0.20543 -0.02776 0.08437 0.21915 -0.09505
43 -0.05815 -0.13445 -0.07247 -0.11313 -0.16363 0.28026
44 0.17886 -0.02907 -0.00061 0.04911 0.06190 -0.13517
45 -0.12961 -0.01771 -0.02223 -0.04867 -0.12031 0.23117
46 0.04919 0.28438 0.04028 0.03671 -0.07958 -0.30546
47 -0.09842 0.01613 -0.02012 -0.09762 0.00970 0.03697
48 -0.03447 -0.03373 -0.02833 -0.06733 0.03449 0.04980
49 0.01121 0.02688 -0.17373 0.35789 0.27506 -0.02912
50 0.13832 -0.05490 0.06029 -0.05810 -0.11667 0.03458
51 0.18787 -0.11641 0.05384 0.01265 -0.12705 0.08242
52 0.02700 -0.01211 0.01010 0.00696 -0.03894 -0.03701
53 -0.00866 -0.03654 -0.00753 0.02299 -0.21754 -0.10599
54 0.00012 -0.05497 -0.00552 0.02979 -0.24189 -0.12182
55 0.03240 0.01727 -0.01031 -0.01545 -0.00476 0.07582
56 -0.03860 0.05794 0.01720 0.00904 -0.03230 -0.09918
57 0.17969 0.33577 0.06452 -0.18908 -0.06833 0.17480
58 0.03795 0.11966 0.01717 -0.05146 -0.03155 0.02896
59 0.01688 0.14530 0.03624 -0.04257 -0.03741 -0.05418
60 0.01541 0.07911 0.11518 -0.07659 0.04520 -0.36839
37 38 39 40 41 42
Frequency 1225.53 1288.35 1304.55 1342.97 1395.97 1407.26
1 -0.00216 -0.05505 -0.01882 -0.04400 -0.00503 -0.00189
2 0.00719 0.02477 0.00564 0.01632 0.00025 0.00086
3 -0.00550 -0.03443 -0.01318 -0.01885 -0.00143 -0.00014
4 0.00086 0.11214 0.04197 0.09590 0.01569 0.00386
5 -0.03105 -0.03528 0.01443 -0.04430 -0.00298 -0.00561
6 -0.01453 0.03829 0.02725 0.04080 0.01942 0.00009
7 -0.00563 -0.02267 -0.01050 -0.00760 0.00230 0.00079
8 0.00180 -0.00288 -0.00666 0.01088 0.00393 0.00078
9 0.00822 0.00908 0.00476 -0.01510 -0.00863 0.00041
10 0.02789 0.05617 0.00763 -0.00466 -0.03830 -0.00467
11 0.00304 -0.01784 0.02294 -0.02276 0.02746 -0.00656
12 0.00342 0.03545 0.00887 0.02275 -0.00170 -0.01148
13 0.01832 -0.01002 -0.01436 0.01076 0.12603 -0.03162
14 0.01570 0.03749 -0.06074 -0.00431 -0.04856 0.01741
15 0.00663 -0.03212 -0.04342 -0.00349 -0.03063 0.02623
16 -0.05920 0.02651 -0.00095 -0.02026 -0.00896 0.08314
17 -0.00590 -0.08140 0.09244 0.07649 -0.01681 0.02984
18 -0.00994 0.03772 0.04874 -0.05196 -0.03247 -0.06846
19 -0.17219 0.03351 0.07253 -0.02223 -0.14584 -0.17084
20 -0.31937 0.22831 -0.58717 -0.11525 0.14493 -0.26483
21 0.30018 0.00477 -0.09356 -0.04141 0.30756 0.60088
22 0.05935 -0.01706 0.03780 0.00639 -0.00349 0.00372
23 0.05722 0.01668 0.00030 -0.02027 -0.00897 -0.01122
24 0.05386 0.00791 0.00767 -0.00791 -0.00613 -0.01074
25 -0.01248 0.00408 -0.00656 -0.00204 -0.00078 -0.00316
26 -0.01449 0.00266 -0.00236 -0.00152 -0.00064 -0.00458
27 0.01696 -0.00554 0.00521 0.00277 0.00693 0.00981
28 -0.00694 0.00454 -0.00774 -0.00214 0.00423 0.00300
29 -0.00280 0.00052 -0.00681 0.00283 0.01569 0.00736
30 -0.04079 -0.00355 -0.00946 0.00607 0.00340 0.00528
31 0.02749 -0.02008 -0.01057 0.01885 -0.00969 -0.06040
32 -0.00216 0.02496 -0.00666 -0.02710 0.00261 0.00495
33 -0.00982 -0.00876 -0.00956 0.01171 -0.00189 -0.00610
34 -0.03607 -0.27059 -0.08850 -0.20032 -0.02333 -0.00345
35 0.01075 0.01486 0.00132 -0.00025 -0.00534 0.00192
36 0.01716 0.09221 0.02813 0.06716 0.00673 0.00114
37 0.02215 0.03592 0.01569 -0.01788 -0.00408 -0.00072
38 -0.00607 -0.02812 -0.00843 -0.00703 0.00183 -0.00297
39 0.00499 0.00796 0.00570 -0.00747 0.00119 -0.00107
40 -0.30467 -0.25094 0.32021 -0.19478 0.18404 -0.07137
41 0.11279 0.08686 -0.07071 0.03763 -0.04364 0.01073
42 -0.21772 -0.19674 0.10243 -0.09843 0.09917 0.00261
43 0.10540 -0.30452 -0.37213 0.04655 -0.09138 0.10116
44 -0.00611 0.13584 0.10310 -0.00716 -0.03781 -0.03142
45 0.04282 -0.20783 -0.21317 0.03788 0.00016 0.05225
46 0.21283 0.05940 0.07997 -0.48998 -0.38244 0.09783
47 -0.06911 -0.10970 -0.02018 0.20973 0.18629 0.01212
48 -0.06403 -0.08553 -0.05692 0.17356 0.15602 -0.00797
49 -0.20811 -0.06782 -0.13867 0.37487 -0.46817 0.19392
50 0.09796 0.07131 -0.02160 -0.12420 0.16293 -0.05715
51 0.09479 0.09901 -0.03150 -0.08877 0.17523 -0.03962
52 0.02161 -0.02926 0.02061 0.01985 -0.02711 -0.02108
53 -0.13328 -0.04098 0.00357 0.03139 -0.10079 -0.00178
54 -0.12965 -0.04952 0.00955 0.04031 -0.10652 -0.00584
55 -0.07763 0.04824 -0.00483 -0.04604 0.01394 0.05940
56 0.04190 -0.05662 0.00885 0.06043 -0.02815 -0.06751
57 -0.34521 0.12307 0.02727 -0.09528 0.03908 0.33001
58 -0.08229 0.00097 0.03104 0.01690 -0.01851 0.02309
59 -0.02250 -0.03938 0.02744 0.05152 -0.02406 -0.01524
60 0.27352 -0.21906 -0.05442 0.20076 -0.05105 -0.32979
43 44 45 46 47 48
Frequency 1424.80 1444.79 1473.80 1477.69 1630.71 1682.63
1 -0.04460 0.00731 0.00212 -0.00168 0.10246 -0.00542
2 0.01502 -0.00260 0.00104 -0.00009 -0.01061 -0.00206
3 -0.01758 0.00373 -0.00234 0.00014 0.00487 0.00417
4 0.12466 -0.01897 -0.00065 0.01178 -0.02265 0.02092
5 -0.05076 0.00873 -0.00025 0.00327 0.02669 0.01802
6 0.05967 -0.01517 0.00656 -0.00779 -0.03209 -0.03469
7 -0.00928 0.00097 0.00242 -0.00551 -0.01087 -0.01244
8 0.01056 -0.00332 0.00213 -0.00381 -0.01020 -0.01276
9 -0.01632 0.00555 -0.00600 0.00890 0.01902 0.02075
10 -0.09887 0.01467 0.04939 -0.01896 0.00441 -0.00270
11 0.04522 -0.00947 0.03305 -0.00650 -0.00355 -0.00197
12 -0.08122 0.01142 -0.04494 -0.00284 0.00352 0.00315
13 -0.00964 -0.01433 -0.00939 -0.03960 0.00074 0.00481
14 0.00558 0.00245 -0.00485 -0.04366 -0.00024 0.00330
15 0.03093 -0.00453 -0.01775 -0.04564 0.00131 -0.00036
16 -0.00339 0.00150 -0.00340 -0.00305 0.00001 0.00270
17 -0.01238 0.03094 0.00120 -0.01384 -0.00008 -0.02354
18 0.01865 0.02559 0.00587 -0.00531 -0.00098 -0.00847
19 0.02726 0.04289 0.01052 0.00336 -0.00268 -0.01490
20 0.03873 -0.01241 -0.01299 0.02755 0.00074 0.01411
21 -0.05878 -0.07500 -0.03072 -0.03220 0.00624 0.03413
22 -0.00333 -0.01556 0.00268 -0.00115 -0.00009 0.00080
23 -0.00481 -0.08132 -0.00134 0.00464 -0.00093 0.00627
24 -0.01134 -0.07661 0.00085 0.01079 0.00010 0.01012
25 -0.00026 -0.00510 -0.00013 0.00109 -0.00006 -0.00002
26 -0.00174 -0.00293 0.00039 0.00227 0.00030 -0.00038
27 0.00811 0.04763 -0.00069 -0.00551 -0.00019 -0.00317
28 0.00297 0.02144 -0.00048 -0.00046 0.00013 -0.00101
29 0.00995 0.08477 0.00035 -0.00207 0.00057 -0.00373
30 0.00279 0.03251 -0.00046 -0.00185 0.00030 -0.00276
31 0.00395 0.00051 0.00143 0.00235 -0.00077 -0.01427
32 0.00144 -0.00882 0.00025 0.00240 0.00006 -0.03904
33 0.00068 0.00799 -0.00006 0.00359 0.00039 0.05065
34 -0.20495 0.04153 -0.02285 -0.00072 -0.49876 0.03398
35 -0.00659 0.00170 0.00020 0.00087 -0.15961 0.00793
36 0.06896 -0.01456 0.01315 -0.00031 0.29051 -0.01347
37 -0.04046 0.00724 0.00479 -0.00702 -0.53755 -0.00163
38 -0.00045 -0.00049 -0.00486 0.00216 0.20828 0.00147
39 -0.01623 0.00315 -0.00426 -0.00170 -0.34112 0.00570
40 0.22503 -0.05423 -0.36491 0.10042 0.01093 0.00115
41 -0.06347 0.01364 0.09569 -0.03138 -0.00336 -0.00156
42 0.16015 -0.04560 0.55997 -0.09772 0.00218 0.01619
43 0.35758 -0.02119 -0.28461 0.08396 0.00583 0.00334
44 -0.13740 0.02822 -0.58010 0.11430 0.00486 -0.01465
45 0.21460 -0.02149 0.06680 -0.01065 -0.00260 0.00993
46 0.28382 0.02967 0.06633 0.29554 -0.00330 -0.01504
47 -0.10897 0.00978 0.11516 0.59372 -0.00474 -0.00824
48 -0.07265 -0.01278 -0.00268 0.06320 0.00111 0.00277
49 -0.07554 0.08203 0.05093 0.20068 -0.00814 -0.01740
50 0.01332 -0.02607 -0.00049 -0.01207 0.00214 0.01116
51 -0.05889 0.00026 0.13626 0.61939 -0.00384 0.00193
52 -0.01587 -0.11607 0.00259 0.00093 -0.00026 0.01276
53 -0.07312 -0.52729 -0.00600 0.00860 -0.00249 0.02742
54 -0.07870 -0.55189 -0.00449 0.00918 -0.00202 0.03383
55 -0.01108 -0.02400 -0.00077 -0.00100 -0.00166 -0.30410
56 0.01155 0.01010 -0.00085 -0.00432 0.00073 0.41001
57 -0.03962 -0.05782 -0.01083 -0.01745 -0.00150 -0.32377
58 0.00570 0.03281 -0.00010 -0.00486 0.00300 0.46935
59 0.00257 0.00703 0.00128 -0.01123 0.00139 0.36629
60 0.00933 -0.03146 0.00753 -0.00276 -0.00535 -0.39988
49 50 51 52 53 54
Frequency 1728.33 1818.14 3037.78 3044.52 3056.46 3067.98
1 0.02911 -0.00186 -0.00100 0.00033 0.00042 0.00049
2 0.00917 -0.00049 -0.00018 0.00008 -0.00010 0.00018
3 -0.01909 0.00129 0.00054 -0.00017 -0.00037 -0.00002
4 -0.12331 0.00745 0.00196 -0.00081 -0.00109 -0.00039
5 -0.08187 0.00436 0.00065 -0.00050 0.00077 -0.00087
6 0.17194 -0.01139 -0.00205 0.00084 0.00100 0.00072
7 0.06791 -0.00455 -0.00067 0.00025 0.00031 0.00027
8 0.04914 -0.00283 -0.00031 0.00018 0.00024 0.00020
9 -0.10113 0.00669 0.00076 -0.00040 -0.00018 -0.00039
10 0.01230 0.00065 0.03407 -0.01664 -0.00652 0.00360
11 0.00530 -0.00003 0.02541 -0.02315 0.06041 -0.03704
12 -0.01348 0.00270 -0.04048 0.01523 0.04255 -0.02567
13 -0.00570 0.00402 0.00420 0.00685 -0.01349 -0.02447
14 -0.00234 0.00081 0.00069 0.01385 -0.02632 -0.04465
15 0.00115 -0.00358 0.01173 0.00778 -0.01168 -0.02570
16 0.00153 -0.00436 -0.03327 -0.06194 -0.01812 -0.01447
17 -0.00736 -0.01077 -0.00039 -0.00094 -0.00078 -0.00073
18 0.00345 0.00846 -0.01266 -0.02468 -0.00745 -0.00576
19 0.00479 0.00212 0.39753 0.74411 0.22127 0.17242
20 -0.00051 0.01883 0.01050 0.02066 0.00451 0.00240
21 -0.00885 -0.01297 0.15602 0.29365 0.08619 0.06612
22 0.00237 0.04608 -0.00064 -0.00099 -0.00031 -0.00001
23 0.00897 0.11044 -0.00004 -0.00046 -0.00011 0.00060
24 -0.00996 -0.19656 0.00011 -0.00063 -0.00000 -0.00104
25 -0.00134 -0.02868 -0.00000 0.00023 -0.00004 0.00000
26 -0.00438 -0.06689 -0.00003 -0.00015 0.00013 -0.00021
27 0.00723 0.11868 0.00001 0.00002 0.00006 0.00051
28 -0.00029 -0.00553 -0.00002 0.00003 0.00002 0.00003
29 -0.00172 -0.02008 -0.00002 0.00050 0.00012 0.00017
30 0.00001 0.01636 -0.00038 -0.00026 -0.00021 0.00018
31 -0.00249 0.00138 0.00082 0.00169 0.00072 0.00058
32 -0.00754 -0.00051 0.00009 -0.00027 -0.00003 0.00015
33 0.01030 0.00203 -0.00037 -0.00019 0.00002 0.00012
34 -0.12785 0.00609 -0.00013 0.00051 0.00011 -0.00201
35 -0.03393 0.00204 -0.00028 0.00015 -0.00045 0.00182
36 0.05305 -0.00211 0.00305 -0.00076 -0.00157 -0.00214
37 0.03437 -0.00439 0.00142 -0.00027 -0.00038 -0.00225
38 -0.00267 0.00042 0.00365 -0.00131 0.00041 -0.00337
39 -0.01184 -0.00084 -0.00627 0.00204 0.00397 0.00179
40 -0.01143 -0.02042 -0.14645 0.10415 -0.15729 0.09877
41 0.00813 0.00506 -0.54189 0.37795 -0.54191 0.33536
42 -0.05886 -0.01262 -0.04663 0.02872 -0.02502 0.01721
43 -0.03923 -0.00231 -0.25625 0.10128 0.23574 -0.14549
44 0.07131 -0.00143 0.23473 -0.09548 -0.19308 0.11463
45 -0.05615 -0.00101 0.53415 -0.21197 -0.48448 0.29084
46 0.04706 -0.00363 -0.03292 -0.02889 0.04490 0.09236
47 0.02288 0.02217 0.04519 0.03862 -0.06115 -0.11894
48 -0.00566 0.00029 -0.14827 -0.11942 0.19705 0.39991
49 0.01067 -0.01683 -0.01621 -0.06111 0.11392 0.19750
50 -0.00816 0.01046 -0.05182 -0.20588 0.38239 0.64779
51 0.03401 0.02862 0.00965 0.03179 -0.05660 -0.09703
52 0.00193 0.02348 -0.00103 -0.00098 -0.00109 -0.00041
53 0.00421 0.14216 -0.00134 -0.00421 -0.00111 0.00004
54 -0.00201 0.11191 0.00393 0.00851 0.00208 0.00162
55 -0.05725 0.00176 -0.00602 -0.01025 -0.00245 -0.00099
56 0.07635 0.00391 -0.00198 -0.00391 -0.00128 -0.00101
57 -0.06322 0.00829 -0.00000 0.00016 -0.00124 -0.00154
58 0.08047 -0.00212 -0.00052 -0.00686 -0.00299 -0.00239
59 0.07606 0.00077 0.00218 0.00571 0.00230 0.00049
60 -0.10731 0.00255 0.00100 -0.00016 -0.00099 0.00020
55 56 57 58 59 60
Frequency 3097.81 3337.32 3436.90 3581.72 3594.03 3719.02
1 0.00008 -0.00026 -0.00121 -0.00409 0.05082 -0.00791
2 -0.00007 -0.00009 -0.00035 0.00035 -0.00270 -0.03998
3 0.00010 0.00021 0.00081 -0.00101 0.00861 0.07132
4 0.00065 0.00081 0.00222 -0.00050 -0.00019 0.00042
5 0.00016 0.00057 0.00153 -0.00043 0.00085 -0.00085
6 -0.00026 -0.00114 -0.00302 0.00074 -0.00076 0.00136
7 -0.00029 -0.00048 -0.00040 0.00023 -0.00089 0.00030
8 -0.00012 -0.00019 -0.00088 0.00029 -0.00047 0.00024
9 0.00019 0.00069 0.00182 -0.00051 0.00101 -0.00045
10 0.00356 0.00005 -0.00004 0.00004 0.00018 -0.00018
11 0.00564 0.00004 -0.00011 -0.00002 0.00042 0.00016
12 -0.00340 0.00008 0.00014 0.00005 -0.00064 -0.00014
13 -0.00339 -0.00017 -0.00023 0.00008 0.00016 -0.00014
14 0.05531 0.00001 0.00011 -0.00008 0.00013 -0.00011
15 -0.06764 0.00017 -0.00006 -0.00002 0.00023 -0.00005
16 -0.00373 -0.00066 0.00027 -0.00114 -0.00007 0.00001
17 0.00083 0.00038 -0.00120 -0.00049 -0.00001 -0.00001
18 -0.00276 -0.00261 0.00038 -0.00152 -0.00012 0.00002
19 0.04760 0.00783 -0.00557 0.01401 0.00086 0.00017
20 -0.00070 -0.00239 0.00190 0.00176 0.00012 -0.00004
21 0.01980 0.00491 -0.00896 0.00430 0.00022 -0.00003
22 0.00014 -0.00071 0.00011 0.00005 0.00003 -0.00000
23 -0.00022 0.00024 -0.00020 0.00028 0.00004 -0.00000
24 -0.00090 0.01171 -0.00088 0.00004 -0.00006 0.00001
25 -0.00011 0.00043 0.00008 -0.00003 -0.00001 -0.00000
26 0.00013 0.00043 0.00019 -0.00000 -0.00001 0.00000
27 0.00047 -0.00372 0.00014 0.00001 0.00003 -0.00000
28 0.00007 -0.01317 0.00205 0.00008 0.00004 -0.00001
29 0.00030 -0.04017 0.00601 0.00031 0.00013 -0.00002
30 -0.00029 0.03958 -0.00602 -0.00036 -0.00011 0.00002
31 0.00003 0.00510 0.03401 -0.06971 -0.00605 -0.00022
32 -0.00052 -0.00570 -0.04697 -0.01666 -0.00136 0.00011
33 0.00048 0.00445 0.02102 0.01205 0.00101 -0.00002
34 -0.00045 -0.00037 0.00025 0.03000 -0.34832 -0.29337
35 0.00038 0.00077 0.00057 -0.02650 0.30426 0.24453
36 -0.00064 -0.00155 -0.00185 0.05098 -0.58151 -0.47431
37 -0.00065 -0.00155 -0.00020 0.02849 -0.33764 0.39387
38 -0.00022 -0.00060 0.00098 0.02272 -0.27144 0.31300
39 0.00036 0.00108 -0.00236 -0.03807 0.45619 -0.52388
40 -0.02477 -0.00103 0.00011 0.00023 -0.00202 0.00082
41 -0.08148 -0.00012 -0.00085 0.00036 -0.00423 0.00239
42 -0.00687 0.00049 0.00092 -0.00023 -0.00009 0.00003
43 -0.02086 0.00012 0.00021 0.00025 -0.00271 0.00163
44 0.01830 -0.00048 0.00035 -0.00020 0.00149 -0.00090
45 0.04389 0.00029 0.00331 -0.00097 0.00316 -0.00370
46 0.18264 -0.00025 0.00085 -0.00046 -0.00120 0.00044
47 -0.20492 -0.00025 -0.00020 0.00054 0.00130 -0.00022
48 0.75771 0.00657 -0.00623 -0.00199 -0.00466 0.00112
49 -0.14475 0.00038 -0.00070 0.00008 -0.00171 0.00057
50 -0.46255 -0.00547 0.00224 0.00066 -0.00399 0.00123
51 0.05568 -0.00191 0.00053 0.00049 -0.00030 0.00002
52 -0.00202 0.20617 -0.03285 -0.00172 -0.00074 0.00020
53 -0.00429 0.60200 -0.09356 -0.00409 -0.00206 0.00039
54 0.00697 -0.71446 0.10152 0.00542 0.00202 -0.00037
55 0.00222 0.03874 0.21893 0.81790 0.06996 0.00083
56 0.00043 0.01917 0.08626 0.38833 0.03342 0.00036
57 0.00008 -0.00648 -0.05795 -0.20285 -0.01783 -0.00031
58 -0.00290 -0.09979 -0.69247 0.15161 0.01361 0.00244
59 0.00271 0.08628 0.57258 -0.15708 -0.01189 -0.00279
60 0.00122 -0.03273 -0.22675 0.05192 0.00451 0.00056
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -92.572 || 0.088 -0.064 0.004
2 -61.479 || 0.008 0.086 0.340
3 -29.568 || -0.138 0.058 0.190
4 -6.459 || -0.010 -0.058 -0.016
5 19.180 || -0.180 0.124 0.067
6 32.391 || -0.083 -0.036 -0.064
7 60.273 || -0.075 0.183 -0.023
8 62.923 || -0.238 -0.232 -0.288
9 95.956 || 0.128 -0.178 0.083
10 161.896 || -0.362 0.470 0.010
11 197.514 || 0.300 -0.144 0.254
12 228.255 || -0.121 -0.060 -0.300
13 263.403 || -0.354 1.829 1.066
14 299.364 || 0.027 -0.586 0.180
15 368.229 || 0.615 0.201 -0.142
16 386.677 || 0.236 -0.337 0.019
17 420.766 || 0.355 -0.042 -0.037
18 480.935 || 0.173 -0.149 -0.269
19 522.077 || 0.005 0.192 0.074
20 537.333 || 0.216 0.081 0.038
21 581.516 || 0.093 0.051 -0.042
22 613.075 || -0.529 0.312 -0.033
23 649.291 || -0.018 -0.181 -0.367
24 751.487 || -0.104 -0.113 0.208
25 774.052 || -0.437 0.252 -0.130
26 843.020 || -0.334 0.102 -0.216
27 877.567 || -0.170 0.187 0.614
28 930.041 || 0.675 0.036 -0.268
29 940.107 || 1.131 -0.737 -0.682
30 973.335 || 0.302 0.323 1.225
31 1035.146 || 0.160 -0.015 -0.214
32 1057.763 || -0.004 0.571 0.650
33 1102.970 || 0.165 -0.071 -0.038
34 1135.857 || -0.122 -0.232 0.325
35 1208.056 || 0.044 0.286 0.368
36 1212.829 || 0.153 0.156 -0.504
37 1225.532 || -0.004 0.230 0.490
38 1288.352 || -1.349 0.593 -0.178
39 1304.548 || -0.593 0.153 0.078
40 1342.969 || 0.858 -0.034 0.130
41 1395.966 || 0.270 -0.642 -0.092
42 1407.261 || 0.232 -0.080 -0.387
43 1424.802 || 1.063 -0.707 0.091
44 1444.788 || -0.286 -2.048 -2.106
45 1473.800 || -0.268 -0.251 0.489
46 1477.690 || 0.421 0.403 0.290
47 1630.710 || -1.596 0.182 -0.159
48 1682.627 || 0.898 0.630 -0.733
49 1728.326 || -2.036 -0.370 1.386
50 1818.143 || 0.530 1.608 -2.271
51 3037.785 || 0.196 0.001 -0.201
52 3044.518 || -0.505 0.368 -0.187
53 3056.457 || -0.346 0.051 0.098
54 3067.975 || -0.296 -0.437 -0.445
55 3097.807 || -0.006 0.321 -0.418
56 3337.319 || 0.257 2.517 -1.427
57 3436.901 || -1.977 0.823 0.174
58 3581.724 || 0.922 -0.219 -0.196
59 3594.027 || -1.087 0.018 0.045
60 3719.022 || 0.079 0.483 -0.862
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -92.572 || 0.000518 0.012 0.505 0.108
2 -61.479 || 0.005348 0.123 5.213 1.117
3 -29.568 || 0.002525 0.058 2.462 0.527
4 -6.459 || 0.000161 0.004 0.157 0.034
5 19.180 || 0.002254 0.052 2.197 0.471
6 32.391 || 0.000532 0.012 0.519 0.111
7 60.273 || 0.001725 0.040 1.682 0.360
8 62.923 || 0.008398 0.194 8.187 1.753
9 95.956 || 0.002390 0.055 2.330 0.499
10 161.896 || 0.015252 0.352 14.869 3.185
11 197.514 || 0.007605 0.175 7.414 1.588
12 228.255 || 0.004707 0.109 4.589 0.983
13 263.403 || 0.199608 4.605 194.588 41.679
14 299.364 || 0.016326 0.377 15.915 3.409
15 368.229 || 0.018991 0.438 18.513 3.965
16 386.677 || 0.007356 0.170 7.171 1.536
17 420.766 || 0.005605 0.129 5.464 1.170
18 480.935 || 0.005392 0.124 5.257 1.126
19 522.077 || 0.001828 0.042 1.782 0.382
20 537.333 || 0.002372 0.055 2.312 0.495
21 581.516 || 0.000565 0.013 0.550 0.118
22 613.075 || 0.016369 0.378 15.958 3.418
23 649.291 || 0.007274 0.168 7.091 1.519
24 751.487 || 0.002905 0.067 2.832 0.607
25 774.052 || 0.011759 0.271 11.463 2.455
26 843.020 || 0.007303 0.168 7.120 1.525
27 877.567 || 0.019101 0.441 18.621 3.988
28 930.041 || 0.022913 0.529 22.337 4.784
29 940.107 || 0.099147 2.287 96.653 20.702
30 973.335 || 0.073529 1.696 71.680 15.353
31 1035.146 || 0.003098 0.071 3.020 0.647
32 1057.763 || 0.032487 0.750 31.670 6.783
33 1102.970 || 0.001462 0.034 1.425 0.305
34 1135.857 || 0.007547 0.174 7.357 1.576
35 1208.056 || 0.009502 0.219 9.263 1.984
36 1212.829 || 0.013090 0.302 12.761 2.733
37 1225.532 || 0.012675 0.292 12.356 2.647
38 1288.352 || 0.095538 2.204 93.135 19.949
39 1304.548 || 0.016522 0.381 16.106 3.450
40 1342.969 || 0.032683 0.754 31.861 6.824
41 1395.966 || 0.021418 0.494 20.880 4.472
42 1407.261 || 0.009103 0.210 8.874 1.901
43 1424.802 || 0.070978 1.638 69.193 14.821
44 1444.788 || 0.377521 8.710 368.027 78.828
45 1473.800 || 0.016217 0.374 15.810 3.386
46 1477.690 || 0.018379 0.424 17.917 3.838
47 1630.710 || 0.112902 2.605 110.063 23.574
48 1682.627 || 0.075428 1.740 73.531 15.750
49 1728.326 || 0.268921 6.204 262.157 56.152
50 1818.143 || 0.347791 8.024 339.044 72.620
51 3037.785 || 0.003415 0.079 3.330 0.713
52 3044.518 || 0.018422 0.425 17.959 3.847
53 3056.457 || 0.005706 0.132 5.563 1.192
54 3067.975 || 0.020651 0.476 20.132 4.312
55 3097.807 || 0.012026 0.277 11.724 2.511
56 3337.319 || 0.365719 8.437 356.521 76.364
57 3436.901 || 0.200017 4.615 194.987 41.764
58 3581.724 || 0.040628 0.937 39.607 8.483
59 3594.027 || 0.051302 1.184 50.012 10.712
60 3719.022 || 0.042598 0.983 41.527 8.895
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.6274D-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 5.36512D+01
2 -1.06478D+00 1.60869D+01
3 -2.56619D+00 -2.58429D+01 4.81059D+01
4 -2.44462D+01 2.26126D+00 -7.84721D-01 5.86517D+01
5 3.60765D+00 -5.91368D+00 3.10262D+00 2.50607D+00 2.99931D+01
6 -1.29158D+00 3.20991D+00 -8.97967D+00 -1.26865D+01 -2.00648D+01 5.68372D+01
7 -4.72433D+00 -1.71999D+00 4.57848D+00 -1.71156D+01 -7.00827D+00 1.48444D+01 1.88570D+01
8 -1.26779D+00 1.38788D+00 2.85773D-01 -6.68967D+00 -1.19152D+01 1.25005D+01 7.24187D+00 8.95116D+00
9 3.77279D+00 2.89304D-01 -3.15666D-01 1.40775D+01 1.23978D+01 -3.03859D+01 -1.68813D+01 -1.30869D+01 2.87099D+01
10 -1.60591D+00 1.69790D+00 -2.42837D+00 -9.69406D+00 1.65397D+00 -2.07854D+00 1.12719D+00 -8.93003D-01 1.22988D+00 4.10843D+01
11 8.90034D-01 2.66445D-01 5.70013D-01 1.46361D+00 -8.74567D+00 1.71461D+00 -1.61382D-01 5.51203D-01 1.99095D+00 6.76231D-01
12 -7.55064D-01 3.85368D-01 2.55583D-01 -2.55539D+00 2.16853D+00 -1.06079D+01 8.70921D-02 2.15393D+00 -2.15754D+00 -2.67157D+00
13 3.02876D-02 -5.57364D-02 1.18136D-02 -1.00471D+00 4.15760D-01 -1.05441D+00 -4.17135D-02 -2.03226D-01 4.22991D-01 -1.42327D+01
14 6.58746D-02 -8.62366D-02 3.11197D-01 1.54538D+00 1.59472D-01 -2.92253D-01 -1.06911D-01 -5.64448D-02 -5.31421D-02 -8.29167D-01
15 -2.21947D-01 2.90529D-01 -2.99046D-01 -2.17073D+00 -4.29517D-01 -2.10517D-01 -4.40528D-02 -1.14762D-01 1.64805D-01 -6.45321D-01
16 -1.79341D-03 -1.91394D-02 -1.45967D-02 -1.28636D-01 5.64691D-02 5.93167D-02 2.82826D-02 1.72722D-02 5.40370D-02 -1.60092D+00
17 -1.11358D-01 7.98285D-04 2.90094D-02 2.50372D-01 6.67820D-02 -2.34848D-01 -1.29803D-01 2.76594D-02 4.52816D-02 1.56884D-01
18 4.51673D-02 6.41414D-02 -1.23337D-01 -1.81677D-01 -2.00558D-01 5.32806D-01 3.36853D-01 -4.76385D-02 -3.08954D-01 1.27445D-01
19 3.69360D-02 -2.22672D-02 -2.50606D-02 -1.31834D-01 -2.03533D-01 3.56129D-01 7.80606D-02 9.12442D-02 -2.30431D-01 -4.64440D-02
20 3.37118D-02 3.92396D-03 -2.52646D-03 -6.94980D-02 5.37750D-02 -1.24696D-01 1.12495D-04 -2.13842D-02 -3.00937D-03 3.27225D-01
21 3.55871D-02 -4.39651D-02 7.80537D-02 -1.21801D-02 1.19148D-01 -2.54549D-01 -1.43032D-01 3.62819D-02 1.87457D-01 4.30512D-01
22 -6.64757D-02 -9.17159D-03 1.10696D-02 1.33619D-01 8.05926D-02 -1.53042D-01 -1.07731D-01 -6.59712D-02 1.20806D-01 1.57876D-01
23 -1.50326D-01 3.31010D-02 -5.17272D-02 1.92127D-01 -1.05058D-01 8.30119D-02 -9.85049D-02 6.01660D-02 -1.01011D-02 6.58688D-02
24 4.01435D-02 3.60927D-02 -1.65131D-01 -8.62639D-02 -5.67880D-02 4.58783D-01 1.86986D-01 1.12222D-02 -3.25806D-01 -1.02224D-01
25 6.13855D-02 1.93152D-02 -3.43765D-02 -5.80243D-02 -5.09615D-02 2.17289D-01 8.35838D-02 5.55687D-02 -1.41803D-01 -1.23926D-01
26 8.08308D-02 -1.31396D-02 -2.45820D-03 -1.34124D-01 -6.22580D-03 3.86987D-02 9.83553D-02 -2.24955D-02 -3.90511D-02 -1.02426D-02
27 -6.09274D-02 2.98369D-03 6.60519D-02 9.89034D-02 5.05412D-02 -2.35004D-01 -1.26212D-01 1.43960D-02 1.65214D-01 2.71960D-02
28 6.32418D-02 1.90027D-02 -8.82291D-03 -9.83336D-02 -3.07267D-02 1.89904D-02 5.43423D-02 9.97585D-03 -8.76494D-03 -3.00375D-02
29 9.98893D-02 -1.31971D-02 2.00180D-02 -1.57931D-01 -1.26663D-02 3.24693D-02 1.05829D-01 -7.06180D-03 -1.57535D-02 -3.63342D-02
30 -3.77888D-02 -2.23722D-02 8.70372D-02 1.19927D-01 1.00714D-01 -3.13594D-01 -1.43364D-01 -5.31587D-02 2.44129D-01 1.85062D-02
31 -3.29350D-01 -2.51774D-02 1.14321D-01 6.68962D-01 3.46720D-01 -6.92537D-01 -7.63221D-01 2.47370D-01 4.90969D-01 4.87661D-02
32 2.65458D-01 2.67169D-02 -1.05086D-01 -3.45599D-01 -2.51925D-01 4.98393D-01 5.63019D-01 7.65538D-02 -3.17712D-01 -5.37691D-02
33 1.84557D-02 -3.77371D-02 5.54046D-02 -3.78222D-02 1.15249D-01 -1.78164D-01 1.07516D-01 -1.02534D-01 2.51993D-01 -4.66114D-02
34 -4.14090D+01 1.96759D+01 -3.64293D+01 -4.56648D+00 4.79719D+00 -9.51270D+00 1.75685D+00 -2.83743D-01 1.26156D-01 -1.52651D+00
35 1.77127D+01 -2.11702D+01 3.87720D+01 3.14491D+00 -1.19403D-01 -3.03366D-01 -1.01626D+00 -1.36951D+00 3.14389D-01 7.25550D-01
36 -3.70372D+01 4.07419D+01 -7.91761D+01 -5.11698D-01 -9.19388D-01 1.73919D+00 1.83529D-01 -4.31756D-01 -6.24050D-01 2.63702D-01
37 -4.92326D+01 -2.30012D+01 3.97233D+01 -2.33525D+00 -5.83074D+00 8.44034D+00 -1.88757D+00 6.23544D-01 -1.37322D-01 2.44608D-01
38 -2.40099D+01 -2.50078D+01 4.25059D+01 -4.36484D-01 -1.21806D+00 -2.19136D+00 8.08961D-01 1.68121D+00 1.96269D-01 -2.00568D-03
39 3.93489D+01 4.11024D+01 -6.84221D+01 9.17188D-01 -1.61551D+00 -5.49027D-01 -3.56572D-01 4.67098D-01 1.33096D+00 -3.88064D-01
40 -3.26126D-01 -4.77099D-02 -2.63791D-01 9.81076D-01 3.45017D+00 1.37919D+00 -2.35014D-02 -1.56519D-01 -2.98437D-01 -1.83000D+01
41 3.96709D-01 4.18190D-01 1.96550D-01 -1.65206D+00 -5.25653D+00 7.50247D-01 4.74235D-01 2.81450D-01 1.76668D-01 -1.92627D+01
42 -1.54050D-01 -4.23830D-01 9.76385D-02 2.60132D+00 8.35993D+00 7.79082D-01 -3.08297D-01 -4.11989D-01 -1.27950D+00 -1.73900D+00
43 -4.43809D-01 2.43742D-01 -5.46247D-02 1.78938D+00 -2.38026D+00 -2.31219D+00 1.28727D-01 5.72437D-01 -2.23432D-01 -2.55958D+01
44 -2.13656D-01 -1.92438D-03 -9.85358D-02 -1.96124D+00 2.04328D+00 4.49409D+00 2.03401D-01 -9.60825D-01 8.15581D-01 1.08340D+01
45 -4.68130D-01 3.19969D-01 8.50832D-01 4.70342D+00 -3.15229D+00 -7.59367D+00 -8.45640D-01 1.13786D+00 -5.31274D-01 2.48349D+01
46 -2.07713D-01 3.03857D-01 -3.37621D-01 -1.67185D+00 -8.97941D-01 5.08832D-01 2.26247D-01 3.71728D-02 -5.05402D-02 -3.79155D+00
47 -1.63691D-01 7.94989D-02 -5.47432D-02 -7.90784D-02 -8.49883D-02 2.55676D-01 2.21176D-01 6.88708D-02 4.25135D-02 -2.68458D-01
48 2.14372D-01 -5.93229D-02 -2.71175D-03 -5.34540D-01 -2.82232D-02 4.73948D-01 -1.02789D-02 4.06553D-02 -4.11801D-02 -4.02128D-01
49 7.68467D-02 1.60935D-02 7.74633D-02 -4.61330D-02 -5.89365D-01 6.48103D-01 3.85094D-01 3.24146D-01 -2.62903D-01 -3.58302D+00
50 9.07856D-02 -1.56910D-03 -3.52074D-02 -5.80050D-01 -7.46384D-02 6.20951D-01 3.81618D-01 1.93288D-01 -2.68564D-01 -7.51583D-01
51 4.59842D-01 -4.86151D-02 -7.42304D-02 -8.39468D-01 -3.35954D-01 5.39512D-01 2.04538D-01 1.50843D-01 -1.30290D-01 -5.65514D-01
52 -5.13040D-02 1.91676D-03 -4.63800D-02 8.96638D-02 1.56695D-01 -7.48320D-02 -2.65714D-01 -8.47564D-02 1.09135D-01 8.93725D-02
53 -3.25341D-01 -6.11487D-02 9.78947D-02 5.16870D-01 2.55114D-01 -5.97396D-01 -6.48509D-01 7.17882D-02 4.62677D-01 8.29013D-02
54 1.36154D-02 4.49409D-02 -6.82585D-02 -3.95349D-03 -1.66838D-01 2.76048D-01 8.15088D-02 2.91091D-02 -1.71300D-01 1.24810D-03
55 -1.02868D-01 -2.67813D-02 4.62769D-02 2.62467D-01 1.05794D-01 -2.47896D-01 -2.80529D-01 2.99993D-01 1.75922D-01 9.18982D-02
56 9.86393D-02 3.08961D-02 -4.42104D-02 -2.85903D-01 -1.42170D-01 2.57755D-01 3.47126D-01 -2.75953D-01 -1.67105D-01 -6.99874D-03
57 1.41297D-03 1.69121D-02 -3.05431D-02 2.34556D-02 5.01852D-02 -6.60182D-02 -1.56327D-01 8.60808D-02 1.27969D-01 -5.45467D-02
58 1.25325D+00 2.47201D-01 -5.60020D-01 -2.41770D+00 -1.36526D+00 3.04300D+00 2.53291D-01 3.03082D-01 -2.13248D+00 1.19863D-01
59 -1.15388D+00 -1.10755D-01 5.07533D-01 1.51843D+00 1.33377D+00 -2.21566D+00 -2.26389D-01 -1.56507D+00 1.30229D+00 -1.14950D-02
60 -2.07856D-02 -9.63984D-03 4.15621D-03 7.77838D-01 -1.75336D-01 -1.86959D-01 -9.69070D-01 4.57713D-01 -7.20184D-01 2.93360D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 4.39580D+01
12 2.80028D+00 4.21142D+01
13 -8.86682D-01 -3.53094D-01 3.78083D+01
14 -6.74167D+00 -1.08250D-01 2.38821D+00 4.67255D+01
15 1.46754D-02 -6.75884D+00 1.77177D+00 -4.70465D+00 4.49391D+01
16 1.50204D+00 1.66748D+00 -8.52285D+00 2.64856D+00 2.02373D+00 4.56612D+01
17 9.08676D-02 3.09874D-01 2.13989D+00 -9.14564D+00 -1.76929D+00 -2.62097D-02 3.58037D+01
18 4.28437D-01 3.45998D-01 1.99169D+00 -2.30899D+00 -8.28991D+00 3.79526D+00 -9.51978D-03 4.08807D+01
19 8.82006D-01 8.61212D-01 -5.54689D+00 4.10209D-02 -9.37794D-01 -7.78075D+01 -1.28705D+00 -2.55070D+01 2.89586D+02
20 -6.54254D-01 -7.37584D-01 6.14598D+00 1.44675D-01 1.53831D+00 -3.84453D+00 -1.33675D+01 -1.02486D+00 6.46578D+00 5.29605D+01
21 -7.49273D-01 -3.54318D-01 5.68989D+00 -7.42040D-02 1.20274D+00 -2.37297D+01 1.61820D-01 -2.21929D+01 9.07655D+01 -3.92675D-01
22 2.18120D-01 7.59921D-03 8.14264D-01 1.58874D+00 -4.05545D-01 -8.19307D+00 -1.00061D+00 1.54323D-01 -3.50674D+00 -9.82730D+00
23 8.04495D-02 1.59760D-01 4.62082D-02 -2.29505D+00 -1.07321D+00 -1.11837D+00 -1.11415D+01 4.53010D-01 -4.69087D-01 -3.10076D-01
24 1.74226D-01 -9.46657D-02 -6.10103D-01 -1.40739D+00 3.04766D-01 -4.75004D-01 -1.37452D+00 -5.65131D+00 -1.32607D+00 -3.08816D+00
25 -3.38125D-02 -7.89244D-02 -1.53993D-01 -1.29745D-01 1.14789D-01 1.08665D+00 -6.65892D-01 8.30140D-01 5.89461D-01 9.47424D-01
26 -2.17252D-02 -1.71035D-02 -8.46118D-02 9.71427D-02 1.12398D-01 -7.06577D-01 -7.14003D-01 2.34280D+00 -2.22495D-01 -2.69956D-01
27 -7.66778D-02 8.44953D-02 1.05439D-01 -1.71592D-01 -2.21957D-01 4.99990D-01 1.10224D+00 -6.80502D-01 2.23999D-01 2.18131D-01
28 3.57992D-02 2.02663D-02 -2.53547D-01 -2.35390D-01 9.25414D-02 1.53164D+00 -9.47135D-01 -5.30548D-01 4.67563D-02 8.99881D-01
29 -4.04283D-02 -9.53447D-03 -2.57607D-01 -2.63317D-01 1.00736D-01 -6.94491D-01 -1.58329D+00 -2.16346D+00 -4.69967D-01 -1.14913D+00
30 -6.63103D-02 2.95225D-02 -1.65489D-01 -2.14899D-01 1.45941D-01 -1.31957D-01 -8.82118D-01 -1.32986D+00 -1.33236D-01 -4.32651D-01
31 -5.45536D-02 -7.41399D-03 1.90382D-01 -6.24977D-01 1.32294D+00 -7.73274D+00 2.48007D-01 6.91017D-01 1.00514D+00 2.93434D+00
32 4.71086D-02 -4.55147D-02 -1.57912D-01 5.07793D-01 -1.27592D+00 5.31597D-01 -5.93824D+00 4.50114D+00 -1.25020D-01 -3.63649D-01
33 -2.53866D-02 5.91991D-02 1.49976D-01 5.35466D-01 -2.33258D+00 -3.36378D-01 1.02703D+00 -1.33918D+01 3.83369D-01 2.40427D+00
34 -1.10950D-01 9.64458D-01 6.45858D-02 2.73530D-01 -4.49350D-01 2.36401D-02 -3.46015D-02 -1.08040D-01 6.48435D-03 5.16818D-02
35 1.17061D+00 5.10962D-02 -8.46063D-02 6.18223D-02 2.00644D-01 -4.33811D-02 2.20461D-04 4.37593D-02 -3.03472D-02 -1.05790D-01
36 2.69253D-01 3.76023D-01 4.12114D-02 1.12443D-01 1.80980D-01 -8.24869D-02 7.75001D-03 2.40971D-02 -7.31653D-02 8.92329D-02
37 3.28454D-01 -1.51264D-02 -9.53865D-02 -9.97619D-02 -6.86953D-02 4.23643D-02 -4.95983D-02 1.40742D-01 3.85031D-02 5.88126D-02
38 4.63712D-02 2.58318D-01 -8.84536D-03 -2.09226D-01 -6.90807D-02 5.87922D-02 6.52822D-03 -2.61939D-04 6.75442D-02 5.15025D-02
39 2.02819D-01 1.42275D-01 1.49435D-01 -7.36692D-02 -1.26465D-01 3.78389D-02 2.06498D-02 4.40009D-02 -2.42478D-02 2.28215D-02
40 -1.84344D+01 -1.89991D+00 -3.34271D+00 -9.35242D+00 -4.62572D-01 6.06153D-01 -3.14597D-01 8.54019D-02 4.87456D-01 1.70429D-02
41 -8.09536D+01 -4.88140D+00 -9.61378D-01 -2.31740D-01 -1.16278D-02 -8.51869D-02 7.60047D-02 -8.65521D-02 2.51676D-01 4.34352D-02
42 -3.53626D+00 -1.28948D+01 3.51810D-02 -5.76706D-01 -4.17788D-03 1.78044D-01 4.35704D-01 -2.47221D-03 1.14920D-01 -3.04380D-02
43 1.06672D+01 2.46492D+01 -4.77687D+00 4.06513D+00 7.47517D+00 -1.54875D+00 -5.18260D-01 -6.92482D-01 -9.15800D-01 1.07210D+00
44 -2.14511D+01 -2.19685D+01 -2.73948D-01 2.16071D-01 9.27246D-01 1.14044D-01 1.18823D-01 -4.83315D-02 -8.54216D-02 9.07004D-02
45 -2.22525D+01 -6.56790D+01 -4.40156D-01 4.85676D-01 8.37953D-01 -1.99668D-01 1.09135D-01 2.61420D-01 -5.71951D-01 -6.82258D-02
46 3.00123D+00 -9.04924D+00 -1.70378D+01 4.13164D+00 -1.60529D+01 6.11264D-01 -1.51073D+00 4.66240D+00 5.67942D-01 -6.51491D-01
47 1.40586D-01 -1.15672D+00 4.24145D+00 -1.92751D+01 1.89166D+01 -1.03633D+00 1.42217D+00 -5.36377D+00 -3.86496D-01 1.33380D+00
48 3.38082D-01 -7.54819D-01 -1.62776D+01 1.82038D+01 -8.05610D+01 -7.16384D-01 1.55357D+00 -6.23076D+00 3.53937D-01 4.12081D-01
49 -8.98455D+00 9.45421D-01 -2.02306D+01 -2.01901D+01 2.96560D+00 1.22142D+00 5.14939D+00 -7.23580D-01 7.82464D-01 -3.38917D-01
50 -1.18988D-01 -3.80665D-02 -2.03149D+01 -8.06438D+01 9.16837D+00 -9.31174D-01 -6.11548D+00 4.90587D-01 1.16350D-01 3.52180D-01
51 -1.29669D+00 4.55825D-02 2.83014D+00 1.00332D+01 -1.48644D+01 -1.07040D+00 -6.95913D+00 -4.67905D-02 -4.00997D-01 9.39648D-01
52 -4.92469D-02 -5.14293D-02 6.26825D-02 -1.94239D-02 1.55714D-01 -4.25525D-01 -8.73032D-02 -1.16612D+00 9.24968D-02 -9.53235D-01
53 6.49083D-02 3.72513D-02 -7.48240D-02 -4.55785D-01 6.14174D-01 -2.36189D-01 -9.52579D-01 -4.57697D+00 1.50564D-01 -5.46876D-01
54 -7.53976D-02 -2.32042D-02 1.65992D-01 3.68038D-01 -5.21168D-01 -1.72400D-01 -1.49790D+00 -2.80978D-01 1.84783D-01 5.67409D-01
55 -1.82742D-02 4.36271D-03 -7.43162D-02 -3.19211D-02 -2.05460D-02 4.53216D-01 2.65393D-01 -1.05588D+00 2.22542D+00 8.92260D-01
56 -4.91223D-02 1.87603D-02 1.79686D-01 1.75842D-01 -4.52723D-01 -1.45037D+00 -2.31728D+00 -9.34339D-01 1.70632D-01 1.06066D+00
57 -2.83448D-02 -3.08948D-02 -1.15418D-01 6.47637D-01 -7.55464D-01 9.58026D+00 4.74259D+00 -3.68997D+00 1.22150D-01 -4.11110D-01
58 -2.05243D-02 -2.05446D-01 6.60125D-01 -1.86696D-01 6.60601D-01 1.19965D+00 -4.24981D-01 -1.22899D+00 7.39264D-01 4.23663D-02
59 -1.45396D-01 2.82798D-01 -3.85046D-02 4.90672D-01 -7.68773D-02 4.89425D-01 -1.78305D+00 -3.90286D-01 -1.99063D-01 6.08332D-01
60 2.68500D-02 -1.20905D-01 -1.51966D-01 -9.09614D-02 6.01222D-01 -8.59686D+00 7.05418D+00 -4.25852D+00 3.76257D-01 2.64513D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 9.67084D+01
22 -3.17228D-01 2.27545D+01
23 -7.76440D-01 9.39592D+00 4.90334D+01
24 4.90375D-01 -8.71281D+00 -1.46183D+01 7.60205D+01
25 -4.23480D-02 -7.50616D+00 -5.09038D+00 8.11262D+00 4.10361D+00
26 2.29774D-01 -4.88864D+00 -1.83282D+01 1.80892D+01 4.88129D+00 1.50464D+01
27 -2.38149D-01 7.76807D+00 1.88125D+01 -3.91758D+01 -8.05243D+00 -1.77202D+01 4.13631D+01
28 8.59221D-02 -4.70240D+00 -1.96433D+00 -8.07980D-01 9.53151D-01 3.49357D-01 9.25312D-01 4.50857D+00
29 -2.62193D-01 -2.28870D+00 -1.35915D+01 -4.36735D+00 3.68145D-01 2.43222D+00 8.29403D-01 6.80611D+00 2.69984D+01
30 2.31131D-01 -1.30768D+00 -7.77290D+00 -1.58804D+01 3.94514D-01 -4.50946D-01 -6.65638D+00 -2.74725D+00 -3.59953D+00 3.24758D+01
31 -7.58773D+00 9.38032D-03 -5.45078D-01 1.79977D-01 2.16869D-02 -3.25600D-01 3.60672D-01 3.35332D-01 -3.40396D-01 5.73643D-01
32 1.47717D+00 -7.52254D-02 -1.12914D+00 1.07291D+00 -2.60157D-01 -4.34934D-01 6.44163D-01 -5.56749D-01 -1.34399D+00 1.39574D+00
33 -5.87510D+00 2.95322D-01 6.79364D-01 -1.33025D+00 6.67793D-02 3.96589D-01 -7.06357D-02 3.75719D-02 2.06832D-02 2.98926D-01
34 1.96790D-02 -6.10335D-02 -4.46075D-02 5.95072D-02 1.19349D-02 4.82929D-02 -5.49768D-02 1.34411D-02 -4.15126D-03 -3.90656D-03
35 8.69469D-02 1.30737D-02 1.24921D-01 9.53158D-03 5.62224D-02 -8.34786D-02 9.26928D-02 -4.89270D-02 -1.71169D-02 -6.55017D-02
36 1.14293D-01 5.48258D-02 8.01861D-02 -2.66696D-01 7.62629D-03 -5.38770D-02 7.66639D-02 3.74386D-02 5.83381D-03 2.41588D-02
37 -2.55319D-01 -6.49479D-02 3.58831D-02 1.39618D-01 6.59986D-02 3.51408D-02 -1.03393D-01 -5.36599D-03 -2.59400D-02 -1.24840D-01
38 -1.51086D-01 -1.37867D-02 -6.01473D-02 2.04880D-01 -1.70630D-02 5.50446D-02 -7.71160D-02 -2.39162D-02 -1.30096D-02 -6.00767D-02
39 4.59065D-02 4.67704D-02 -6.70207D-03 -1.48204D-01 -5.73379D-02 -4.70679D-03 3.91280D-02 1.79919D-02 1.01113D-03 4.82673D-02
40 -3.85673D-01 -5.39843D-01 1.99451D-01 1.31872D+00 2.68501D-01 2.02830D-01 -4.37232D-01 -3.56235D-03 -2.66918D-02 -3.98460D-01
41 1.42190D-02 3.74516D-01 7.98302D-02 -7.87929D-01 8.96909D-02 -2.92302D-01 1.34536D-01 3.61785D-02 2.32699D-01 5.04295D-01
42 -9.50543D-02 3.62639D-02 -4.71605D-01 1.10806D+00 5.63174D-02 1.51090D-01 -4.42057D-01 -2.49999D-02 -9.25336D-02 -2.38063D-01
43 9.19002D-01 -1.63266D-01 -4.78188D-01 -1.19313D-01 8.51132D-02 1.18562D-01 -9.56259D-02 6.50859D-02 1.47539D-01 9.37175D-02
44 -2.16715D-01 -7.97458D-02 7.51229D-02 2.03624D-01 -7.77687D-02 -2.28078D-03 7.18365D-03 4.02269D-02 -7.44667D-02 1.73505D-02
45 -7.22028D-02 -9.69880D-03 7.33323D-02 -1.44024D-01 -7.17355D-02 -8.34245D-02 9.20129D-02 3.94428D-02 -7.36045D-02 5.22990D-02
46 9.13350D-01 5.52134D-02 6.15440D-02 -2.71222D-01 -9.03328D-02 6.62045D-02 8.37420D-02 6.67691D-02 5.90915D-02 -2.00257D-02
47 5.83112D-04 6.65644D-02 1.56874D-01 -4.56523D-01 -1.54512D-01 -2.73661D-01 2.25524D-01 -2.03558D-02 -8.75849D-03 3.34055D-01
48 1.01975D+00 1.26581D-01 -7.05368D-02 -8.76003D-01 -1.66295D-01 2.26097D-01 6.28923D-01 -1.21914D-02 -1.57737D-02 4.29329D-01
49 -6.50793D-01 -7.87685D-01 1.65732D-02 8.03026D-01 1.87511D-01 8.65688D-02 -8.55780D-02 2.14231D-01 3.12412D-01 1.82736D-01
50 2.52352D-01 9.65964D-01 9.72424D-03 -7.78202D-01 -1.88480D-01 -1.13150D-01 1.30726D-01 -1.13218D-01 -9.13642D-02 -1.16188D-01
51 4.44197D-01 1.21626D+00 2.59334D-01 -9.04114D-01 -2.54757D-01 3.71590D-02 3.04733D-01 -2.83019D-01 -3.30760D-01 -2.16357D-01
52 -1.82845D-02 -1.23778D-01 1.88093D+00 3.00941D+00 1.66519D+00 -4.29573D-01 -1.23243D+00 -1.11690D+01 -1.57739D+01 1.31029D+01
53 9.67883D-01 2.21801D+00 8.72331D+00 4.00118D+00 -3.18297D-01 -9.93627D-01 -4.22066D+00 -1.61238D+01 -5.65484D+01 4.14875D+01
54 -6.57533D-01 3.16003D+00 7.24056D+00 -1.61676D+01 -3.91347D-01 -1.04634D+00 -3.77943D-01 1.17322D+01 3.46786D+01 -4.68779D+01
55 -1.65193D+00 2.17286D-01 1.31404D-01 1.43554D-01 2.53519D-02 2.49831D-01 -2.09959D-01 3.98005D-02 2.12410D-01 -2.21642D-01
56 3.90147D-01 -1.87585D-01 -1.37552D-01 4.92383D-01 -4.19149D-02 -4.37821D-01 4.06033D-01 1.04632D-01 -7.79002D-01 3.75399D-01
57 1.94835D+00 5.82420D-02 -6.13608D-01 -1.37399D+00 -2.13497D-02 4.63289D-01 -8.81666D-02 1.48844D-01 -5.79619D-01 7.10343D-01
58 7.91384D-01 1.91731D-01 1.42847D-01 3.64223D-02 -2.85945D-01 -3.75566D-01 3.61085D-01 -4.69829D-01 -6.83592D-01 5.30316D-01
59 -1.75815D+00 1.58838D-01 -4.01149D-01 9.91693D-01 7.13151D-02 8.04849D-03 -1.32978D-01 -4.50845D-01 -2.56020D-01 -3.27296D-01
60 -5.72834D+00 -2.98958D-01 -2.48737D-01 -6.38362D-01 1.61348D-01 1.92014D-01 -8.67964D-02 -3.91674D-01 -2.75617D-01 4.28842D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 4.97151D+01
32 -1.72909D+00 2.85444D+01
33 -2.28092D+00 -1.31810D+01 2.55010D+01
34 2.13050D-01 -1.25244D-01 3.20639D-02 1.53691D+02
35 -1.96464D-01 7.03529D-02 -2.96144D-02 -8.11124D+01 8.72882D+01
36 -8.72543D-03 -2.25875D-02 -2.58142D-02 1.50671D+02 -1.50760D+02 2.99950D+02
37 5.09022D-02 4.79228D-03 -1.83903D-02 1.41922D+01 7.58217D+00 -1.25117D+01 1.83726D+02
38 3.51492D-02 -5.06881D-02 -1.07542D-02 -8.18786D+00 -7.23506D+00 2.48456D+00 9.45869D+01 9.86666D+01
39 -1.45566D-02 -4.49908D-04 -1.77303D-02 1.61793D+01 4.46401D+00 -1.05635D+01 -1.62316D+02 -1.53848D+02 2.62795D+02
40 -6.37838D-02 1.31070D-01 7.33103D-02 -7.10085D-02 -5.62253D-01 -4.72410D-02 -2.31068D-01 6.37384D-01 -5.29475D-01 7.37528D+01
41 -7.53303D-02 -1.78483D-02 9.56526D-02 2.81145D-01 5.54747D-01 2.24926D-01 9.16449D-01 -4.61884D-01 -7.26321D-01 7.16801D+01
42 4.68622D-02 -8.91332D-03 -3.87200D-02 -2.15573D-01 -4.77428D-01 -3.19026D-01 -1.35340D-01 -1.35002D-03 1.16710D-01 5.99010D+00
43 -5.97736D-03 1.85351D-03 1.64698D-01 1.53104D-01 -4.17491D-01 -2.32309D-01 -2.41691D-01 6.44714D-01 -8.07785D-01 3.63829D+00
44 2.43187D-02 5.22660D-02 -2.45904D-02 -2.58000D-01 -1.31645D-01 -1.57536D-01 -3.03048D-01 1.12059D-01 -2.80163D-02 1.25548D+01
45 6.38038D-02 2.11064D-02 2.44295D-02 -1.14469D-02 5.75140D-01 4.91703D-01 -1.48879D+00 -7.93293D-01 -2.96510D-01 1.60079D-01
46 -3.11074D-01 7.91102D-01 1.12319D+00 -4.46470D-01 2.27032D-01 1.60610D-01 1.96674D-01 4.67748D-02 -3.57211D-01 5.52373D-01
47 4.95227D-01 -3.12373D-01 -7.77193D-01 -6.42431D-02 6.15695D-02 -3.51583D-02 1.46677D-02 -1.07987D-02 1.62822D-01 1.81331D-01
48 8.63456D-01 -7.05791D-01 -6.50191D-01 3.96720D-02 -7.40639D-02 2.55130D-01 2.95176D-01 8.22277D-02 -4.30255D-01 -3.33317D-01
49 1.28678D-01 -1.56101D-01 -3.05156D-01 1.45309D-01 -3.19951D-02 3.06388D-02 4.01275D-01 -1.17131D-01 -3.22756D-01 -6.36437D+00
50 8.94623D-02 7.16999D-01 3.35709D-01 2.16979D-01 -2.10175D-01 2.23062D-01 3.88967D-01 1.58278D-01 -4.23350D-01 -8.74831D-02
51 -1.63329D-01 2.80990D-01 6.34447D-01 3.24334D-02 5.16705D-02 1.41941D-01 2.26369D-01 7.91271D-02 -2.24150D-01 -1.10106D+00
52 -2.99798D+00 1.51427D+00 4.11783D-02 1.09778D-01 -1.02299D-02 1.58762D-01 -1.01588D-02 4.40325D-02 5.96927D-03 -1.71647D-02
53 1.45675D+00 2.63761D+00 3.65302D-01 1.51299D-01 -4.67400D-02 2.90505D-03 2.81479D-02 1.74234D-01 -1.86334D-01 -3.00446D-01
54 -2.12709D-01 -6.14571D-01 -1.83504D+00 -1.37379D-01 1.54793D-01 7.01863D-02 -8.10501D-03 -1.57560D-01 1.07948D-01 1.45340D-01
55 -9.24647D+01 -3.62122D+01 1.93584D+01 -9.62623D-02 -2.18413D-02 -3.19511D-02 -2.24864D-01 -1.71001D-01 1.24596D-01 1.36077D-03
56 -4.41370D+01 -2.85065D+01 1.68539D+01 -1.22960D-02 -4.59604D-02 -4.70342D-02 3.61756D-02 9.82642D-02 1.32662D-01 2.68865D-02
57 1.24255D+01 1.18515D+01 -1.44581D+01 1.88370D-01 1.66956D-02 1.00349D-01 -2.13941D-02 -7.63884D-02 -8.12633D-02 -2.97101D-02
58 -6.45053D+01 4.09908D+01 -1.33478D+01 -2.94464D-01 1.46015D-01 -1.36915D-01 3.77590D-01 1.43805D-01 3.71726D-01 -1.90258D-01
59 4.97538D+01 -5.06021D+01 2.07604D+01 1.71875D-01 1.05076D-01 -3.42832D-01 -7.32482D-01 -6.24208D-02 4.56833D-01 -1.62118D-01
60 -8.16981D+00 1.39906D+01 -1.56735D+01 -1.47945D-01 1.83325D-01 -1.66233D-02 -1.32168D-01 -5.17459D-02 1.89640D-01 -9.29740D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 3.06393D+02
42 1.63188D+01 4.82568D+01
43 -2.02135D+00 -7.67402D+00 1.01335D+02
44 -1.17493D+01 -2.80771D+01 -4.24977D+01 8.06838D+01
45 -2.30553D+00 -1.90911D+00 -9.22029D+01 8.20650D+01 2.48090D+02
46 -3.67290D-01 -3.67113D-02 1.09890D+00 7.75274D-01 -4.10500D-01 7.36574D+01
47 1.60600D-01 -3.62465D-01 6.25418D-01 3.62899D-01 2.87716D-01 -1.96041D+01 6.77782D+01
48 -3.30676D-01 -1.56263D-01 2.71159D-01 -4.67232D-02 1.48883D+00 5.69303D+01 -6.95276D+01 3.02322D+02
49 2.32491D-01 -4.14304D-01 4.85143D-01 9.42486D-02 2.84621D-01 1.67069D+00 7.20653D+00 1.59249D-01 7.97037D+01
50 7.32418D-01 5.57961D-01 -6.14131D-01 -6.80620D-03 9.47016D-03 -1.25567D+00 -6.98601D+00 2.25319D+00 7.54463D+01 3.04185D+02
51 -2.31156D-01 1.44281D-01 2.14670D-01 1.94446D-01 -1.95562D-01 9.30508D+00 2.89552D+01 -2.56383D+00 -1.32765D+01 -3.50147D+01
52 2.13384D-01 1.43928D-01 -4.03912D-02 -8.93075D-02 -9.19976D-02 -1.56194D-01 1.11702D-01 8.12844D-02 1.68973D-02 -2.71676D-01
53 6.80336D-02 3.53728D-02 -1.53103D-01 5.27041D-03 -8.15638D-03 -4.90041D-01 4.58847D-01 1.04935D+00 4.03343D-01 -6.45292D-01
54 -3.06912D-02 -2.36963D-01 -5.86430D-02 -1.53648D-02 3.48125D-02 2.78400D-01 -2.62483D-01 -4.67441D-01 -4.08453D-01 4.76164D-01
55 -8.48222D-02 1.72501D-02 4.29523D-02 -4.45230D-02 8.64202D-02 8.08161D-02 5.92977D-02 -2.95085D-01 -8.78712D-02 7.77545D-02
56 -6.30131D-02 7.32061D-02 -2.20167D-02 1.16325D-01 -1.39618D-03 -4.85462D-02 -2.27171D-01 -6.06952D-01 -6.69175D-02 -4.65709D-02
57 5.22586D-03 -9.67648D-02 1.23128D-01 -2.60395D-03 1.13646D-01 2.37658D-01 -6.88639D-01 -4.83190D-01 9.22428D-02 -4.88010D-01
58 -2.02277D-01 -1.23719D-01 -4.52345D-01 1.08889D-01 -4.33289D-01 -7.52470D-01 3.45397D-01 6.67093D-01 1.80715D-01 -4.33443D-01
59 -3.13345D-01 4.53655D-01 -5.64903D-02 1.71229D-02 4.17296D-01 1.25477D-01 -3.42546D-01 -3.60046D-01 -3.08233D-01 -1.45992D-01
60 3.59007D-02 -1.11321D-01 -1.34314D-01 -4.10394D-02 7.31631D-02 -2.91799D-01 9.10779D-02 8.75605D-01 9.10640D-03 -6.09732D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 5.31630D+01
52 -1.11600D-01 4.88595D+01
53 -6.82225D-01 5.32604D+01 1.91868D+02
54 5.39199D-01 -5.55772D+01 -1.55377D+02 2.54466D+02
55 1.83486D-01 -3.31645D-01 -1.22083D+00 2.72670D-01 3.64427D+02
56 -1.23222D-01 -2.72828D+00 3.06904D+00 1.00125D+00 1.48667D+02 1.04314D+02
57 -7.94398D-02 -1.62242D+00 3.06962D+00 -2.84672D-01 -7.14534D+01 -5.57181D+01 6.84601D+01
58 -2.70571D-01 2.82430D+00 3.38918D+00 -3.26514D-01 -2.34122D+01 2.25413D+01 -6.59665D+00 2.59604D+02
59 -3.34833D-01 3.16814D+00 -1.40300D+00 1.41668D+00 -1.76694D+01 1.23384D+01 -6.38349D+00 -1.70385D+02 1.87197D+02
60 -7.36967D-01 2.86433D+00 8.95345D-01 1.47895D-01 5.49472D+00 -8.07320D+00 1.83628D+00 5.48877D+01 -7.13364D+01 7.92697D+01
center of mass
--------------
x = 0.01012439 y = -0.06799963 z = -0.02008187
moments of inertia (a.u.)
------------------
1625.155045748297 725.861976791352 -7.152561930067
725.861976791352 1565.668450403475 158.106099977733
-7.152561930067 158.106099977733 2263.394044530565
Rotational Constants
--------------------
A= 0.070098 cm-1 ( 0.100853 K)
B= 0.027476 cm-1 ( 0.039532 K)
C= 0.025037 cm-1 ( 0.036022 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 103.385 kcal/mol ( 0.164755 au)
Thermal correction to Energy = 110.028 kcal/mol ( 0.175341 au)
Thermal correction to Enthalpy = 110.620 kcal/mol ( 0.176284 au)
Total Entropy = 101.520 cal/mol-K
- Translational = 40.829 cal/mol-K (mol. weight = 146.0691)
- Rotational = 29.880 cal/mol-K (symmetry # = 1)
- Vibrational = 30.811 cal/mol-K
Total Entropy = 38.701 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 32.743 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 -0.01389 -0.03416 0.06385 0.06247 -0.01660 -0.03043
2 0.03237 0.07763 0.09111 0.06893 0.00291 0.00017
3 -0.01466 0.03017 -0.09838 0.12221 0.00849 0.01821
4 -0.01267 -0.03823 0.06249 0.05806 -0.01605 -0.02714
5 0.02422 0.05269 0.06582 0.04405 0.00990 0.03075
6 0.02917 0.00188 -0.06937 0.08680 0.00420 0.01752
7 0.02412 -0.05067 0.09061 0.04258 -0.02603 -0.03547
8 0.04657 0.03220 0.04969 0.03756 -0.02077 0.06325
9 0.06517 -0.01656 -0.05797 0.07306 -0.01751 0.02759
10 -0.05989 -0.02600 0.02406 0.07397 -0.00234 -0.01280
11 -0.01420 0.05264 0.05964 0.02555 0.05805 0.02108
12 0.02965 -0.00465 -0.05292 0.06650 0.02775 0.00371
13 -0.06387 -0.02131 0.02311 0.07921 -0.00207 -0.01517
14 -0.02937 0.02641 0.03199 -0.00379 0.07366 0.05158
15 0.08686 -0.03915 -0.02132 0.02804 0.01298 0.00818
16 -0.03767 -0.05777 0.02588 0.03880 -0.00250 0.00583
17 -0.00900 0.00232 0.01208 -0.01426 0.04501 0.08828
18 0.09117 -0.04928 0.00059 0.00104 0.04043 -0.00819
19 -0.05197 -0.04873 0.01758 0.04930 0.00036 0.00496
20 -0.02820 -0.01212 -0.00487 -0.03562 0.06720 0.10232
21 0.12758 -0.07169 0.02185 -0.02488 0.03272 -0.00634
22 -0.05265 -0.08187 -0.00380 0.01408 0.00861 0.03766
23 -0.00897 0.01138 0.02080 -0.00662 0.04614 0.07642
24 0.03272 -0.02547 -0.00202 0.00372 0.09893 -0.03813
25 -0.09415 -0.06844 -0.03589 0.03091 0.02001 0.04764
26 -0.03768 0.02557 0.02986 -0.00848 0.08397 0.05056
27 0.00889 -0.01525 -0.00442 0.00646 0.12083 -0.04920
28 -0.01531 -0.11895 0.00945 -0.02768 0.00439 0.05307
29 0.02576 0.00182 0.01715 0.00202 0.00137 0.09774
30 0.01151 -0.01754 -0.00113 0.00242 0.12285 -0.05057
31 0.01572 -0.08199 0.06283 0.00976 -0.01550 -0.00025
32 0.03152 -0.01235 0.00444 -0.00713 -0.00768 0.11776
33 0.10465 -0.05439 0.00018 0.00166 0.02546 -0.00042
34 0.01721 -0.04415 0.08794 0.04994 -0.02517 -0.03799
35 0.05867 0.07865 0.09629 0.08243 -0.02992 0.00550
36 -0.01973 0.03670 -0.11018 0.13672 -0.00335 0.02550
37 -0.04277 -0.02616 0.04067 0.07276 -0.00834 -0.02218
38 0.01562 0.09435 0.10451 0.07495 0.02608 -0.02597
39 -0.04672 0.04635 -0.10790 0.13366 0.02876 0.00870
40 -0.06539 -0.04627 0.00603 0.05274 0.00450 0.01002
41 -0.01006 0.05758 0.06506 0.03170 0.05350 0.01565
42 -0.01159 0.01210 -0.05463 0.06824 0.06921 -0.01752
43 -0.08973 0.00100 0.01183 0.10454 0.00167 -0.02255
44 -0.03732 0.06959 0.07226 0.02870 0.08923 -0.00699
45 0.02437 0.00177 -0.06422 0.08041 0.01685 0.01048
46 -0.10238 -0.00389 -0.00356 0.10011 0.00732 -0.01075
47 -0.06076 0.03169 0.03207 -0.01442 0.11370 0.03669
48 0.08754 -0.04191 -0.01486 0.02006 0.02172 0.00302
49 -0.05127 -0.00573 0.04515 0.09502 -0.01028 -0.03738
50 -0.02773 0.01936 0.02548 -0.00892 0.07070 0.06121
51 0.12806 -0.05599 -0.01935 0.02598 -0.02806 0.02917
52 0.01338 -0.12078 0.03629 -0.03137 -0.00530 0.03889
53 0.04311 -0.00855 0.00994 0.00163 -0.02173 0.11573
54 0.03994 -0.02924 0.00045 0.00073 0.09485 -0.03627
55 0.02697 -0.07892 0.07572 0.01233 -0.02021 -0.00949
56 0.03144 -0.03032 -0.01286 -0.02228 -0.00992 0.14127
57 0.14878 -0.07795 0.01663 -0.01824 0.00248 0.00980
58 0.02867 -0.07534 0.07962 0.01604 -0.02168 -0.01393
59 0.04370 -0.00100 0.01730 0.00827 -0.02148 0.10599
60 0.09664 -0.04404 -0.01853 0.02469 0.00663 0.01118
7 8 9 10 11 12
P.Frequency 43.30 60.31 91.21 154.91 196.09 226.23
1 -0.00825 -0.01413 -0.00278 0.00046 -0.05498 -0.03826
2 0.15276 0.03094 -0.05134 0.02095 -0.02042 0.03986
3 0.07982 -0.02608 0.01975 -0.04977 0.03493 -0.04530
4 -0.02665 -0.01131 0.00338 0.00479 -0.04570 -0.04281
5 0.00913 0.05237 0.00512 0.02444 0.05147 -0.01772
6 -0.00396 -0.00273 0.02588 0.00139 -0.01678 0.05584
7 -0.03985 0.01071 -0.00869 0.01713 -0.09364 0.04580
8 -0.08265 0.13876 0.03758 -0.03689 0.07800 -0.04204
9 -0.05756 0.05409 0.03287 -0.01875 -0.03605 0.10329
10 -0.03154 -0.03197 0.02674 -0.01795 0.00727 -0.06322
11 -0.03734 -0.04288 0.02366 0.12287 0.07948 -0.00162
12 -0.03219 -0.05185 0.02442 0.08242 -0.02028 0.06754
13 -0.03319 -0.03467 0.02981 -0.00745 0.01377 -0.04906
14 -0.01817 -0.03260 0.01844 -0.00249 0.02872 0.03565
15 -0.00249 -0.01882 -0.01874 0.04467 -0.03578 -0.06495
16 -0.00199 -0.01804 -0.00657 -0.05458 0.02091 -0.01895
17 0.00150 -0.01143 -0.00318 -0.00883 -0.03948 0.00412
18 0.00751 -0.02116 -0.02838 0.00399 0.03426 -0.03212
19 -0.00783 -0.00913 0.00316 -0.04323 -0.00057 -0.04578
20 0.02025 0.03706 -0.02339 -0.00062 -0.06015 0.01803
21 0.02260 -0.04384 -0.05025 -0.02267 0.08803 0.03412
22 0.02672 0.04184 -0.02388 0.01037 0.00622 0.00067
23 -0.00838 -0.02802 0.00285 -0.03081 -0.04191 0.00743
24 0.00019 0.02107 -0.01076 -0.01513 0.00594 -0.02033
25 -0.00913 0.07487 -0.15416 0.05511 0.02375 0.03038
26 -0.00637 -0.01054 0.04873 -0.06667 -0.07495 0.02208
27 -0.00729 0.03674 -0.01718 -0.02260 -0.00791 -0.00684
28 0.09714 0.05226 0.13397 0.06865 0.00508 -0.00001
29 -0.01990 -0.06215 -0.05475 -0.02185 -0.01885 -0.01784
30 0.00032 0.03813 0.00557 -0.02356 -0.00908 -0.00932
31 0.01773 -0.07215 -0.00646 -0.08771 0.10812 0.09673
32 0.00164 -0.03365 -0.01730 0.00344 -0.03428 -0.04038
33 0.00926 -0.03120 -0.03381 0.00593 0.03954 -0.04110
34 -0.01566 0.00187 -0.01583 0.02582 -0.11325 0.04637
35 0.16570 0.09830 -0.04635 -0.05213 -0.04218 0.09960
36 0.08996 -0.00063 0.03026 -0.10275 0.05887 -0.06559
37 -0.00776 -0.02718 0.01143 -0.02216 -0.00071 -0.11956
38 0.22255 -0.02309 -0.07213 0.05712 -0.04813 0.07672
39 0.12200 -0.06869 0.01802 -0.04460 0.05931 -0.08458
40 -0.01002 -0.02222 0.02071 -0.11201 -0.02780 -0.07219
41 -0.03970 -0.04010 0.02400 0.13989 0.08644 -0.00209
42 -0.10443 -0.14920 0.05645 0.24127 0.03621 0.13241
43 -0.05300 -0.05584 0.05132 0.04390 0.04895 0.00039
44 -0.10530 -0.12702 0.04656 0.29963 0.13161 0.05123
45 -0.01558 -0.02906 0.02717 0.04156 -0.02099 0.07815
46 -0.04973 -0.04589 0.05614 -0.01266 -0.00535 0.03804
47 -0.02661 -0.05203 0.03366 -0.05349 0.09590 0.13843
48 -0.00083 -0.02173 -0.02110 0.03302 -0.01232 -0.05843
49 -0.04274 -0.04302 0.03225 0.06203 0.05032 -0.10344
50 -0.01254 -0.02717 0.01376 -0.01811 0.00925 0.03675
51 0.01583 0.00356 -0.04615 0.08284 -0.09921 -0.17664
52 0.10076 -0.00632 0.14967 0.01920 0.03798 0.02756
53 -0.01744 -0.06542 -0.07114 0.00971 -0.01901 -0.03965
54 0.00436 0.01512 -0.00476 -0.00919 0.00486 -0.02107
55 -0.00195 -0.07347 -0.03413 -0.10375 0.13248 0.13289
56 0.05397 -0.05164 0.04861 0.03247 -0.05956 -0.08763
57 0.03474 -0.07353 -0.01544 -0.00124 0.08713 0.00925
58 -0.01456 -0.06289 -0.03896 -0.10900 0.13866 0.13871
59 -0.04321 -0.01485 -0.05887 -0.01547 -0.01552 -0.01609
60 -0.01370 -0.00777 -0.04605 0.02383 -0.00636 -0.10105
13 14 15 16 17 18
P.Frequency 262.27 299.45 368.63 388.05 420.40 480.46
1 0.00267 -0.01590 -0.01746 -0.02730 -0.06200 -0.02983
2 -0.10078 -0.00551 -0.00274 0.01272 0.05097 -0.01387
3 -0.05404 -0.00294 0.00283 -0.02986 -0.08997 -0.03325
4 0.00071 -0.00938 -0.01370 -0.01926 -0.05452 -0.00232
5 0.01322 0.01436 0.00601 0.00988 -0.01165 0.09592
6 0.00443 -0.00408 -0.00164 0.00936 0.03307 0.06391
7 0.00316 -0.02300 -0.01594 -0.01572 -0.06347 -0.00523
8 0.00716 0.00965 0.00256 0.00977 -0.01633 -0.03696
9 -0.00177 -0.01432 -0.00486 0.01343 0.02566 0.00387
10 -0.00081 -0.01825 -0.01604 0.00213 0.04873 0.02304
11 0.00207 0.02676 0.01427 -0.00008 -0.01511 0.02567
12 0.00116 0.01547 0.00626 0.00610 0.01129 0.00071
13 -0.00083 -0.00816 -0.00798 0.02025 0.09591 0.02376
14 0.00291 -0.11204 -0.06716 -0.02659 -0.01401 0.04885
15 0.00277 0.04763 0.02710 0.01603 -0.00800 0.06398
16 -0.00367 0.01013 0.03328 0.04823 0.10149 -0.03219
17 0.00091 -0.00981 0.00230 -0.00739 -0.02353 0.03314
18 0.00208 -0.04675 0.00274 0.01180 0.00516 -0.01075
19 -0.00308 -0.00186 0.03076 0.06215 0.11970 -0.02719
20 -0.00063 -0.02538 0.05876 0.03304 -0.02422 -0.01572
21 0.00079 -0.01458 0.00453 -0.02670 -0.03981 -0.02178
22 -0.00159 0.00787 0.03000 0.03433 0.04535 -0.03391
23 -0.00046 0.01185 0.01963 0.00879 -0.02150 0.00973
24 0.00015 -0.03168 0.01255 0.01308 0.00868 -0.00714
25 0.00236 0.01993 -0.02462 -0.00629 -0.03442 0.01326
26 -0.00459 0.09678 0.02682 0.00181 -0.00794 -0.02113
27 -0.00111 0.01153 0.00756 0.00152 -0.00183 -0.01401
28 0.00022 -0.03495 0.03235 -0.02387 -0.01003 0.00169
29 0.00207 -0.08352 0.09659 0.07470 -0.01817 -0.02349
30 -0.00075 0.01283 -0.01129 -0.00909 0.00995 0.00404
31 -0.00374 0.07567 -0.00895 0.02595 -0.03710 0.02543
32 0.00172 0.06057 -0.09933 -0.09968 0.05683 -0.02436
33 0.00298 -0.01621 -0.03992 -0.02458 0.02803 -0.03174
34 -0.00515 -0.02344 -0.02584 0.01416 0.10159 -0.03446
35 0.44192 -0.00773 0.00297 0.02408 0.11536 -0.36430
36 0.23543 0.00068 0.01115 -0.04996 -0.15542 -0.21222
37 0.02214 -0.00858 -0.00979 -0.06604 -0.21024 -0.01764
38 0.63097 0.00706 0.00867 0.01677 0.11680 0.17382
39 0.39445 0.01005 0.01546 -0.05519 -0.16242 0.08963
40 -0.00283 -0.11377 -0.07503 -0.01437 0.07297 0.16510
41 0.00495 0.05047 0.02864 0.00364 -0.02196 0.00310
42 -0.00928 0.08149 0.05492 0.01157 0.01282 -0.36075
43 0.00465 0.02974 0.02409 0.02050 0.09000 -0.10635
44 -0.00742 0.11885 0.07802 0.00186 -0.05448 -0.35062
45 0.00935 0.00243 0.00099 0.01546 0.04803 0.09020
46 -0.00082 -0.07350 -0.06055 -0.00357 0.08118 0.00468
47 0.00210 -0.33139 -0.24127 -0.07516 0.01867 -0.08627
48 0.00282 0.00305 -0.00754 0.00937 0.00431 0.03210
49 0.00291 0.07018 0.03721 0.03009 0.10021 0.07717
50 0.00192 -0.10665 -0.05630 -0.02267 -0.01978 0.04722
51 0.00139 0.26759 0.21244 0.07014 -0.03824 0.18041
52 -0.00095 0.00206 -0.04400 0.17123 -0.07743 0.00206
53 0.00366 -0.18029 0.20136 0.06242 -0.01650 -0.04230
54 0.00041 -0.05582 0.04677 0.03336 -0.00636 -0.01222
55 -0.00777 0.05677 0.13705 -0.21468 -0.00903 0.04946
56 0.01108 0.14609 -0.48740 0.45031 -0.06339 -0.06206
57 0.00576 0.07759 -0.22345 0.09820 -0.09477 -0.01223
58 -0.01169 0.04741 0.17892 -0.27282 -0.00071 0.05165
59 -0.00782 0.02046 0.12253 -0.47222 0.14693 -0.01679
60 -0.00049 -0.03449 -0.02347 -0.11406 0.15867 -0.09159
19 20 21 22 23 24
P.Frequency 519.99 538.07 582.34 613.50 648.33 751.38
1 -0.00290 0.02542 -0.00149 -0.08461 -0.05051 -0.03944
2 -0.00323 0.01768 -0.00880 -0.01890 0.04914 0.01502
3 0.01122 -0.02327 0.01504 0.02206 0.01622 0.00047
4 -0.00484 0.00787 -0.00338 -0.05476 -0.03969 -0.02134
5 -0.01070 -0.06846 -0.00345 0.02531 -0.12005 -0.01135
6 -0.00719 -0.01002 -0.02025 -0.01756 -0.08310 -0.06506
7 0.01876 -0.06932 0.01772 0.08968 0.03639 0.03366
8 -0.00735 0.02741 -0.00170 -0.06459 0.03801 0.02121
9 0.01083 -0.02163 -0.00695 0.04382 0.05622 -0.02273
10 -0.00967 0.04616 -0.03397 0.01882 0.03348 -0.03541
11 0.01134 -0.02905 0.01984 0.07550 -0.02300 -0.01664
12 -0.00794 0.03105 0.01003 -0.08312 -0.05824 0.06284
13 -0.01154 0.03535 -0.03327 0.03988 0.03773 0.02305
14 -0.00078 0.05050 0.07058 0.01781 0.03717 0.03835
15 -0.02419 0.08156 0.07246 -0.01782 0.02473 0.10119
16 0.02162 -0.07272 0.08134 -0.00435 -0.00143 0.01230
17 0.07615 0.03292 0.07190 -0.01909 0.02375 -0.03282
18 -0.05787 -0.00529 0.04672 0.00144 0.01268 -0.01574
19 0.02671 -0.06163 0.07675 0.00151 0.00863 0.03794
20 0.14664 -0.07152 0.18295 -0.08456 -0.05758 -0.02325
21 -0.07644 -0.02981 0.05104 -0.00832 -0.00877 -0.08270
22 0.02193 -0.08039 0.10280 -0.03626 -0.04667 0.03751
23 -0.00717 0.02569 0.01631 -0.00373 0.02983 -0.10681
24 0.07369 -0.00784 -0.03531 -0.00432 -0.01143 0.01644
25 -0.04696 0.03204 -0.02643 0.01484 0.01573 -0.01959
26 -0.13573 -0.01633 0.00505 0.01058 -0.00578 0.01426
27 0.00006 -0.00489 -0.08416 0.01496 -0.01898 0.08624
28 -0.01420 0.01640 -0.04544 0.01180 0.00658 -0.00550
29 0.01731 -0.00870 -0.08185 0.00258 -0.01620 0.00131
30 0.08212 0.00507 0.00413 -0.01404 0.00866 -0.07765
31 0.03447 0.02799 -0.01625 -0.01259 -0.00236 0.01650
32 0.07282 -0.02949 -0.05328 0.00260 -0.01808 0.03509
33 -0.09453 -0.02832 0.01643 0.02141 0.00968 -0.07828
34 -0.02000 0.17905 -0.03395 -0.15837 -0.13475 -0.17364
35 0.04938 0.41920 0.12734 0.31975 -0.30255 -0.00885
36 0.04901 0.09112 0.10495 0.24223 -0.11610 0.06808
37 0.01123 -0.11582 0.02581 -0.02604 0.00884 0.06965
38 -0.04243 -0.15590 -0.11072 -0.27640 0.28878 -0.02159
39 -0.00161 -0.23495 -0.02560 -0.08719 0.20786 0.06240
40 -0.02992 0.15794 0.02020 0.08738 0.07296 0.06231
41 0.01404 -0.06320 0.00499 0.05667 -0.04733 -0.04018
42 0.04236 0.05628 -0.00506 -0.15141 0.20452 0.01222
43 0.02296 -0.03870 -0.10027 0.00495 0.03154 -0.15023
44 0.06164 -0.04338 0.00587 -0.04396 0.16553 -0.06449
45 -0.01222 -0.00709 -0.01757 -0.04308 -0.13261 0.02384
46 -0.02909 0.04131 -0.05592 -0.08719 -0.04584 0.10666
47 -0.15735 -0.05290 0.07188 -0.12110 -0.06682 0.15502
48 -0.06061 0.05299 0.07851 -0.02432 0.01894 0.11186
49 -0.01188 0.04728 -0.06464 0.16348 0.06338 -0.02236
50 0.02119 0.05699 0.08279 -0.00291 0.04306 0.03335
51 0.14397 0.16412 0.08549 0.12015 0.13708 -0.04189
52 0.00497 0.02297 -0.05619 -0.00347 0.00398 0.00740
53 -0.03273 -0.01860 -0.17517 0.03160 -0.04023 0.12185
54 0.04754 -0.00227 -0.07981 0.00577 -0.01303 0.03263
55 0.03075 0.05614 -0.03224 -0.02085 -0.00552 0.02671
56 0.09700 -0.05313 -0.09849 0.01973 -0.01896 0.04671
57 -0.06508 0.03414 -0.13465 0.02295 -0.00394 -0.02519
58 0.02032 0.05959 -0.02534 -0.02049 -0.00288 0.02641
59 0.05221 -0.02931 -0.06868 0.00303 -0.02713 0.06070
60 -0.10584 -0.13243 0.00911 0.05444 -0.00865 -0.04243
25 26 27 28 29 30
P.Frequency 774.39 843.45 877.46 930.52 940.63 972.79
1 -0.05287 0.03083 -0.03805 -0.03392 0.02613 -0.00907
2 0.00461 -0.01240 0.01053 -0.01129 0.00230 0.00298
3 -0.01172 0.00259 -0.01934 0.00569 0.00815 -0.01402
4 -0.01972 0.01200 -0.00714 0.00926 -0.00335 -0.00226
5 0.06488 0.02238 0.04428 0.05236 -0.05537 0.03906
6 -0.03977 0.03269 -0.02041 0.04016 -0.02247 0.01017
7 0.04037 -0.01601 0.02410 0.00569 -0.00735 0.00261
8 0.00543 -0.00925 0.01077 -0.02696 0.01189 -0.00441
9 -0.04474 0.00405 -0.03511 0.01275 0.00993 -0.01762
10 -0.03361 -0.04963 0.04402 0.06708 -0.05907 0.03738
11 -0.06320 -0.01264 -0.06949 -0.03048 0.05769 -0.04992
12 0.07051 -0.02508 0.07225 -0.10479 0.02838 0.01841
13 0.05069 -0.01699 0.01477 0.00844 0.01112 -0.02953
14 -0.05191 0.02750 -0.00688 -0.04896 -0.00180 0.03803
15 0.04081 -0.00383 -0.06904 0.08751 -0.01008 -0.03460
16 0.03653 0.13918 -0.03158 -0.04194 0.02602 0.01854
17 -0.02427 0.04490 0.10123 0.03610 -0.03647 0.00222
18 -0.00414 0.01540 -0.02463 0.02912 -0.03974 0.05782
19 0.05929 0.14145 -0.04681 -0.01349 0.02511 0.00204
20 -0.15512 -0.10310 0.17630 0.07557 -0.04321 0.04579
21 -0.05499 0.00593 0.01001 -0.04782 -0.03718 0.09709
22 -0.07425 -0.15173 -0.00334 0.01059 -0.01327 -0.01038
23 0.09672 -0.01243 -0.03313 -0.00954 0.00143 0.00107
24 -0.00852 -0.00175 0.00524 0.00237 -0.01019 -0.00038
25 0.02486 0.02780 -0.00480 -0.00026 0.01217 0.00710
26 -0.01916 -0.01301 -0.00307 -0.00035 -0.00261 0.00089
27 -0.06095 0.05109 0.02956 0.00793 -0.00607 0.00965
28 0.01924 0.02465 -0.01194 -0.02148 -0.03051 -0.02088
29 0.01510 -0.03378 -0.02214 -0.00395 0.02302 -0.00375
30 0.07680 -0.05487 -0.04460 -0.01495 0.01939 -0.02155
31 -0.00315 0.00911 -0.00077 -0.00663 -0.01928 -0.03572
32 -0.00676 0.01239 0.00794 0.02534 0.03073 -0.04147
33 -0.01279 -0.00820 0.10622 -0.02120 0.03815 -0.07195
34 -0.22013 0.07574 -0.16324 0.05106 0.03610 -0.06605
35 0.01713 -0.00752 0.00144 0.01598 -0.00268 0.00208
36 0.09496 -0.02111 0.05020 -0.03131 -0.00057 0.01996
37 0.09061 -0.00032 0.07001 -0.11178 0.01637 0.04716
38 -0.09533 -0.00490 -0.05478 0.00838 0.02043 -0.02907
39 0.03781 -0.01745 0.02539 -0.04099 0.01082 0.00886
40 -0.11199 -0.17208 0.05901 -0.20013 0.05930 0.05665
41 -0.03654 0.02221 -0.07396 0.04003 0.02832 -0.05894
42 0.04807 0.02357 0.12052 0.06451 -0.13636 0.13159
43 0.01434 0.01115 0.17488 0.15956 -0.19764 0.16945
44 -0.02954 0.08655 -0.04257 0.21255 -0.11341 0.02141
45 0.07868 -0.03291 0.12585 -0.15491 0.02745 0.05597
46 0.18142 -0.08837 0.10047 0.03366 0.01742 -0.09794
47 0.14946 -0.00711 -0.17198 0.24407 -0.02189 -0.08764
48 0.06293 0.00354 -0.13260 0.15994 -0.01855 -0.04811
49 -0.07884 -0.14387 -0.02928 -0.14086 0.10682 -0.04804
50 -0.03929 0.08172 0.02876 -0.03673 -0.03634 0.07171
51 -0.16655 0.11123 0.09602 -0.19042 -0.03776 0.16640
52 -0.01313 -0.00556 0.11239 0.33271 0.71978 0.43623
53 -0.08082 0.06335 0.01951 -0.07753 -0.17568 -0.14538
54 -0.01794 0.02178 0.03069 0.02780 0.06510 -0.00945
55 -0.00614 -0.06021 0.00971 0.05696 0.02372 -0.00859
56 -0.00547 0.01026 -0.15111 -0.13588 -0.18492 0.12338
57 -0.02574 -0.28175 -0.11680 -0.07023 -0.18412 0.28619
58 0.00285 -0.09138 -0.06363 0.01424 -0.03520 0.14503
59 0.01909 -0.08206 -0.18783 -0.03927 -0.03115 0.34385
60 0.04069 0.05317 -0.18472 -0.23936 -0.05704 0.34232
31 32 33 34 35 36
P.Frequency 1035.00 1058.20 1103.39 1135.99 1207.50 1212.74
1 0.02581 0.01019 -0.09140 -0.02287 -0.00113 0.00385
2 -0.01034 -0.00274 -0.03398 -0.02452 -0.00460 -0.00452
3 -0.00531 0.01356 0.08160 0.04202 -0.00063 0.01618
4 0.00120 -0.00351 0.05090 0.01894 0.00321 -0.01054
5 0.05524 -0.04098 -0.00762 0.02481 0.03687 -0.02892
6 0.03791 -0.01787 -0.00468 0.01041 0.01818 -0.02434
7 -0.01253 -0.00307 0.06217 0.02920 0.00063 0.01461
8 -0.01631 0.00329 0.02886 0.01045 -0.00502 0.01252
9 0.00361 0.00980 -0.06345 -0.03481 -0.00450 -0.01224
10 -0.09418 -0.06146 0.03146 -0.08473 -0.00702 -0.01895
11 -0.07496 0.03743 0.00385 -0.04971 -0.01964 0.00915
12 -0.05010 -0.00558 0.02772 0.00572 -0.01127 0.02764
13 0.07687 0.09310 -0.04691 0.08409 -0.02957 0.01042
14 0.09794 -0.06470 0.01333 0.02042 0.00052 0.01010
15 0.01329 -0.00826 0.00437 -0.05056 0.01834 -0.03692
16 -0.02326 0.00016 0.02560 -0.04209 0.00990 0.00055
17 -0.02509 0.11044 -0.01170 -0.00256 -0.04704 -0.02196
18 -0.08767 0.00277 -0.07353 0.12775 -0.05183 0.07520
19 0.04735 0.02804 0.02651 -0.09223 -0.03081 0.15532
20 -0.20793 0.25369 -0.03762 0.03732 0.13993 -0.28762
21 -0.24417 -0.07397 -0.07661 0.25587 0.04374 -0.29003
22 0.05284 -0.02433 -0.00319 0.00799 0.00866 0.03526
23 -0.01495 0.02923 -0.00282 -0.01109 0.13342 0.06580
24 0.00268 0.03247 0.00028 -0.01310 0.09072 0.05283
25 -0.00915 -0.00149 -0.00079 0.00230 -0.00928 -0.00598
26 0.00142 -0.01481 -0.00379 0.01149 -0.03700 -0.00920
27 -0.00435 0.02650 0.00335 -0.01281 0.04522 0.00955
28 -0.00649 0.00044 0.00240 -0.00527 0.00531 -0.00363
29 0.01651 -0.02433 0.00899 -0.00967 -0.01092 -0.01397
30 0.01084 -0.05482 0.00503 0.00686 -0.08361 -0.04512
31 -0.00629 -0.01877 -0.00207 0.00537 0.00440 -0.02609
32 -0.01637 -0.05190 -0.01708 0.03250 -0.00085 0.02483
33 0.05759 0.01200 0.03227 -0.05603 0.01100 -0.01538
34 0.01796 0.05588 0.27085 0.16038 0.00962 0.06823
35 -0.01604 0.00215 0.00878 -0.01143 -0.00570 -0.00193
36 -0.00231 -0.01142 -0.12148 -0.06484 -0.00738 -0.02297
37 0.05279 -0.03950 -0.50178 -0.21725 -0.00497 -0.06154
38 -0.03018 0.02768 0.14807 0.06007 -0.00314 0.02448
39 0.00152 -0.00671 -0.11456 -0.05307 -0.00265 -0.01517
40 -0.20792 -0.21525 -0.00348 -0.05059 0.24944 -0.15067
41 -0.04733 0.09196 0.01749 -0.06207 -0.10561 0.05396
42 0.13488 -0.20396 -0.02765 0.08545 0.20975 -0.11296
43 -0.05409 -0.13227 -0.07501 -0.11716 -0.14672 0.29162
44 0.18048 -0.02673 0.00130 0.04967 0.05261 -0.13821
45 -0.12910 -0.01868 -0.02542 -0.05097 -0.10662 0.23809
46 0.04647 0.28420 0.04350 0.03869 -0.08842 -0.29189
47 -0.09872 0.01620 -0.01735 -0.09702 0.01018 0.03286
48 -0.03418 -0.03354 -0.02687 -0.06727 0.03552 0.04498
49 0.01191 0.02528 -0.18195 0.35504 0.26721 -0.05109
50 0.13858 -0.05363 0.06223 -0.05754 -0.11281 0.04429
51 0.18849 -0.11650 0.05214 0.01254 -0.12153 0.09162
52 0.03002 -0.00820 0.00836 0.00504 -0.03744 -0.02996
53 -0.01059 -0.03806 -0.00565 0.02476 -0.22655 -0.10110
54 -0.00084 -0.05535 -0.00409 0.03109 -0.25079 -0.11454
55 0.03217 0.01795 -0.00864 -0.01541 -0.00266 0.07246
56 -0.03681 0.05724 0.01396 0.00888 -0.03497 -0.09568
57 0.18052 0.33763 0.06692 -0.18870 -0.06477 0.16025
58 0.03877 0.12119 0.01917 -0.05146 -0.03131 0.02798
59 0.01939 0.14722 0.03680 -0.04212 -0.03799 -0.05113
60 0.01738 0.07935 0.11532 -0.07361 0.03770 -0.35565
37 38 39 40 41 42
P.Frequency 1225.21 1287.48 1304.52 1343.00 1395.76 1407.51
1 -0.00269 -0.05492 -0.01835 -0.04344 -0.00502 -0.00124
2 0.00757 0.02513 0.00552 0.01616 0.00028 0.00057
3 -0.00631 -0.03507 -0.01296 -0.01861 -0.00145 0.00035
4 0.00191 0.11324 0.04122 0.09500 0.01570 0.00119
5 -0.03066 -0.03489 0.01463 -0.04379 -0.00263 -0.00499
6 -0.01373 0.03872 0.02732 0.04020 0.01784 -0.00153
7 -0.00630 -0.02298 -0.01014 -0.00755 0.00168 0.00100
8 0.00134 -0.00302 -0.00652 0.01080 0.00356 0.00059
9 0.00882 0.00921 0.00438 -0.01496 -0.00757 0.00085
10 0.02907 0.05596 0.00734 -0.00527 -0.04008 -0.00122
11 0.00309 -0.01780 0.02328 -0.02259 0.02699 -0.00866
12 0.00281 0.03559 0.00878 0.02249 -0.00256 -0.00960
13 0.01803 -0.00841 -0.01372 0.01153 0.12464 -0.03744
14 0.01565 0.03666 -0.06119 -0.00447 -0.04796 0.01920
15 0.00772 -0.03272 -0.04344 -0.00311 -0.02886 0.02666
16 -0.05962 0.02661 -0.00130 -0.02078 -0.00520 0.08335
17 -0.00416 -0.08076 0.09289 0.07667 -0.01493 0.03132
18 -0.01056 0.03699 0.04879 -0.05236 -0.03643 -0.06701
19 -0.17734 0.03305 0.07257 -0.02280 -0.15389 -0.16371
20 -0.31212 0.22514 -0.58745 -0.11525 0.13066 -0.27677
21 0.30970 0.00546 -0.09552 -0.04190 0.33501 0.58462
22 0.05755 -0.01673 0.03752 0.00660 -0.00241 0.00464
23 0.05123 0.01741 -0.00012 -0.02015 -0.00916 -0.01014
24 0.04990 0.00855 0.00769 -0.00785 -0.00773 -0.01087
25 -0.01178 0.00409 -0.00629 -0.00218 -0.00169 -0.00360
26 -0.01299 0.00243 -0.00210 -0.00160 -0.00148 -0.00499
27 0.01526 -0.00528 0.00475 0.00294 0.00855 0.01009
28 -0.00698 0.00441 -0.00786 -0.00223 0.00449 0.00275
29 -0.00197 0.00014 -0.00696 0.00260 0.01626 0.00645
30 -0.03680 -0.00409 -0.00917 0.00623 0.00387 0.00522
31 0.02879 -0.02010 -0.01024 0.01930 -0.01213 -0.05983
32 -0.00324 0.02482 -0.00691 -0.02735 0.00284 0.00479
33 -0.00963 -0.00863 -0.00952 0.01191 -0.00212 -0.00610
34 -0.04008 -0.27479 -0.08702 -0.19833 -0.02189 0.00124
35 0.01098 0.01436 0.00129 0.00010 -0.00345 0.00314
36 0.01857 0.09339 0.02768 0.06685 0.00658 0.00010
37 0.02431 0.03582 0.01457 -0.01797 -0.00069 -0.00062
38 -0.00677 -0.02650 -0.00756 -0.00587 0.00061 -0.00358
39 0.00561 0.00813 0.00531 -0.00700 0.00239 -0.00171
40 -0.30445 -0.24786 0.32221 -0.19370 0.18396 -0.08445
41 0.11306 0.08540 -0.07139 0.03699 -0.04416 0.01440
42 -0.21724 -0.19083 0.10572 -0.09526 0.09724 -0.00795
43 0.09475 -0.30937 -0.37104 0.04979 -0.07831 0.10018
44 0.00056 0.13532 0.10182 -0.00814 -0.03951 -0.02664
45 0.03349 -0.20951 -0.21195 0.03994 0.00696 0.04889
46 0.22953 0.05007 0.07558 -0.49171 -0.37351 0.11070
47 -0.07285 -0.10604 -0.01830 0.21074 0.18815 0.00681
48 -0.06821 -0.08230 -0.05510 0.17479 0.15547 -0.01395
49 -0.21247 -0.06627 -0.13879 0.37406 -0.45868 0.21737
50 0.09880 0.07011 -0.02211 -0.12422 0.16037 -0.06492
51 0.09297 0.09688 -0.03293 -0.09019 0.17586 -0.04432
52 0.02526 -0.02993 0.02203 0.01915 -0.03084 -0.01987
53 -0.12359 -0.04026 0.00562 0.03271 -0.10230 0.00273
54 -0.11861 -0.04920 0.01193 0.04137 -0.10854 -0.00065
55 -0.08106 0.04866 -0.00494 -0.04679 0.01642 0.05927
56 0.04766 -0.05850 0.00885 0.06079 -0.03087 -0.06681
57 -0.35191 0.12205 0.02572 -0.09892 0.05301 0.32797
58 -0.08210 0.00068 0.03160 0.01663 -0.01857 0.02443
59 -0.01842 -0.04080 0.02837 0.05116 -0.02620 -0.01365
60 0.28872 -0.22179 -0.05286 0.20273 -0.06400 -0.32730
43 44 45 46 47 48
P.Frequency 1424.88 1446.24 1474.02 1477.95 1630.88 1682.21
1 -0.04475 0.00503 0.00193 -0.00189 0.10219 -0.00664
2 0.01519 -0.00196 0.00090 -0.00011 -0.01085 -0.00193
3 -0.01784 0.00309 -0.00223 0.00026 0.00520 0.00411
4 0.12554 -0.01368 -0.00022 0.01231 -0.02116 0.02152
5 -0.05125 0.00617 0.00087 0.00283 0.02807 0.01818
6 0.06051 -0.01198 0.00439 -0.00758 -0.03485 -0.03505
7 -0.00930 0.00079 0.00153 -0.00558 -0.01199 -0.01254
8 0.01066 -0.00274 0.00137 -0.00375 -0.01110 -0.01290
9 -0.01660 0.00451 -0.00441 0.00902 0.02076 0.02095
10 -0.09870 0.01029 0.04788 -0.02255 0.00405 -0.00279
11 0.04570 -0.00825 0.03221 -0.00893 -0.00363 -0.00202
12 -0.08221 0.00888 -0.04452 0.00040 0.00354 0.00312
13 -0.01042 -0.01614 -0.01185 -0.03892 0.00118 0.00475
14 0.00602 0.00189 -0.00843 -0.04297 -0.00032 0.00324
15 0.03145 -0.00425 -0.02135 -0.04415 0.00157 -0.00041
16 -0.00211 0.00112 -0.00359 -0.00311 0.00012 0.00270
17 -0.01315 0.02981 0.00056 -0.01424 -0.00026 -0.02366
18 0.01695 0.02671 0.00507 -0.00583 -0.00128 -0.00859
19 0.02343 0.04502 0.00959 0.00363 -0.00360 -0.01486
20 0.03377 -0.01269 -0.01083 0.02873 0.00084 0.01465
21 -0.04700 -0.08028 -0.03090 -0.03245 0.00797 0.03544
22 -0.00303 -0.01642 0.00259 -0.00047 -0.00010 0.00010
23 -0.00232 -0.08181 -0.00203 0.00716 -0.00140 0.00526
24 -0.00782 -0.07588 0.00085 0.01169 0.00029 0.01249
25 0.00019 -0.00451 -0.00024 0.00077 -0.00001 0.00058
26 -0.00119 -0.00251 0.00062 0.00190 0.00038 0.00042
27 0.00542 0.04679 -0.00081 -0.00568 -0.00033 -0.00458
28 0.00209 0.02141 -0.00027 -0.00086 0.00018 -0.00103
29 0.00659 0.08498 0.00101 -0.00403 0.00068 -0.00361
30 0.00166 0.03228 0.00005 -0.00258 0.00042 -0.00320
31 0.00290 0.00049 0.00174 0.00244 -0.00081 -0.01440
32 0.00180 -0.00877 0.00029 0.00267 -0.00050 -0.03910
33 0.00037 0.00812 0.00033 0.00336 0.00104 0.05071
34 -0.20626 0.03116 -0.01816 -0.00052 -0.49816 0.04255
35 -0.00535 0.00077 0.00242 0.00063 -0.15948 0.00952
36 0.07039 -0.01130 0.01183 -0.00031 0.29002 -0.01885
37 -0.03895 0.00587 0.00919 -0.00958 -0.53577 0.00489
38 -0.00025 -0.00036 -0.00652 0.00332 0.20736 -0.00038
39 -0.01475 0.00318 -0.00187 -0.00228 -0.34025 0.01081
40 0.22295 -0.04031 -0.35669 0.12776 0.01108 0.00270
41 -0.06307 0.00983 0.09316 -0.03849 -0.00357 -0.00226
42 0.16523 -0.04761 0.55049 -0.14181 0.00771 0.01639
43 0.35757 -0.00398 -0.27796 0.10521 0.00624 0.00339
44 -0.14077 0.03170 -0.56964 0.15950 -0.00112 -0.01261
45 0.21536 -0.01496 0.06575 -0.01643 0.00015 0.00930
46 0.28677 0.04640 0.08659 0.29041 -0.00439 -0.01510
47 -0.10925 0.01415 0.16263 0.58200 -0.00580 -0.00700
48 -0.07310 -0.01520 0.00337 0.06262 0.00110 0.00311
49 -0.07169 0.08389 0.06579 0.19618 -0.00905 -0.01620
50 0.01200 -0.02645 -0.00106 -0.01211 0.00278 0.01074
51 -0.06084 0.00746 0.18486 0.60606 -0.00331 0.00189
52 -0.01089 -0.11820 0.00155 0.00339 -0.00018 0.01305
53 -0.05156 -0.52929 -0.00945 0.01953 -0.00249 0.02652
54 -0.05614 -0.55493 -0.00791 0.02080 -0.00196 0.03273
55 -0.00957 -0.02550 -0.00125 -0.00003 -0.00543 -0.30361
56 0.00986 0.01105 -0.00079 -0.00504 0.00603 0.40880
57 -0.03342 -0.06284 -0.01283 -0.01571 -0.00503 -0.32319
58 0.00545 0.03278 -0.00019 -0.00597 0.00777 0.46867
59 0.00236 0.00637 0.00023 -0.01167 0.00508 0.36557
60 0.00327 -0.03279 0.00717 -0.00131 -0.00822 -0.39979
49 50 51 52 53 54
P.Frequency 1728.79 1817.80 3038.03 3044.17 3056.47 3067.77
1 0.03006 -0.00165 -0.00095 0.00031 0.00043 0.00044
2 0.00889 -0.00049 -0.00019 0.00007 -0.00012 0.00019
3 -0.01887 0.00134 0.00051 -0.00015 -0.00034 -0.00006
4 -0.12354 0.00665 0.00184 -0.00075 -0.00110 -0.00033
5 -0.08160 0.00370 0.00058 -0.00051 0.00077 -0.00090
6 0.17170 -0.01019 -0.00197 0.00083 0.00097 0.00073
7 0.06765 -0.00418 -0.00064 0.00023 0.00029 0.00026
8 0.04902 -0.00248 -0.00031 0.00016 0.00022 0.00020
9 -0.10082 0.00609 0.00073 -0.00039 -0.00017 -0.00040
10 0.01235 0.00069 0.03389 -0.01713 -0.00609 0.00348
11 0.00532 -0.00023 0.02403 -0.02362 0.06044 -0.03756
12 -0.01339 0.00235 -0.04090 0.01577 0.04187 -0.02579
13 -0.00520 0.00368 0.00408 0.00623 -0.01376 -0.02451
14 -0.00256 0.00079 -0.00001 0.01263 -0.02700 -0.04452
15 0.00119 -0.00359 0.01208 0.00725 -0.01176 -0.02602
16 0.00137 -0.00470 -0.03420 -0.06187 -0.01794 -0.01279
17 -0.00750 -0.01105 -0.00042 -0.00096 -0.00081 -0.00065
18 0.00313 0.00862 -0.01303 -0.02465 -0.00735 -0.00513
19 0.00353 0.00519 0.40854 0.74291 0.21869 0.15216
20 0.00231 0.01703 0.01035 0.02015 0.00443 0.00175
21 -0.00567 -0.01912 0.16061 0.29312 0.08532 0.05802
22 0.00186 0.04616 -0.00065 -0.00101 -0.00031 0.00002
23 0.00803 0.11042 -0.00009 -0.00048 -0.00005 0.00049
24 -0.00798 -0.19714 0.00014 -0.00046 -0.00004 -0.00069
25 -0.00098 -0.02870 -0.00004 0.00021 -0.00003 -0.00006
26 -0.00370 -0.06713 -0.00004 -0.00014 0.00012 -0.00014
27 0.00590 0.11864 -0.00002 -0.00004 0.00008 0.00039
28 -0.00024 -0.00544 -0.00003 -0.00001 -0.00000 0.00003
29 -0.00157 -0.01965 -0.00006 0.00039 0.00006 0.00012
30 -0.00033 0.01581 -0.00032 -0.00020 -0.00017 0.00018
31 -0.00273 0.00125 0.00089 0.00161 0.00069 0.00049
32 -0.00762 -0.00080 0.00003 -0.00033 -0.00005 0.00016
33 0.01051 0.00248 -0.00035 -0.00016 0.00004 0.00012
34 -0.13657 0.00313 -0.00015 0.00056 -0.00020 -0.00163
35 -0.03688 0.00297 -0.00039 0.00004 -0.00048 0.00147
36 0.05746 -0.00012 0.00346 -0.00099 -0.00191 -0.00160
37 0.02813 -0.00300 0.00148 -0.00040 -0.00034 -0.00245
38 -0.00131 -0.00013 0.00356 -0.00132 0.00047 -0.00344
39 -0.01670 -0.00070 -0.00665 0.00200 0.00357 0.00194
40 -0.01284 -0.01959 -0.14232 0.10642 -0.15835 0.10032
41 0.00880 0.00546 -0.52705 0.38673 -0.54593 0.34137
42 -0.05528 -0.01446 -0.04574 0.02953 -0.02537 0.01753
43 -0.04269 -0.00154 -0.25853 0.10470 0.23147 -0.14593
44 0.06600 -0.00392 0.23588 -0.09883 -0.18947 0.11484
45 -0.05592 0.00077 0.53830 -0.21938 -0.47600 0.29153
46 0.04276 -0.00070 -0.03391 -0.02707 0.04523 0.09321
47 0.02288 0.01587 0.04562 0.03579 -0.06179 -0.12005
48 -0.00479 -0.00192 -0.15131 -0.11104 0.19915 0.40345
49 0.00634 -0.01563 -0.01405 -0.05596 0.11643 0.19734
50 -0.00618 0.01018 -0.04506 -0.18921 0.39103 0.64735
51 0.03670 0.02587 0.00877 0.02911 -0.05788 -0.09714
52 0.00189 0.02047 -0.00089 -0.00083 -0.00079 -0.00056
53 0.00538 0.13879 -0.00113 -0.00354 -0.00046 -0.00017
54 -0.00043 0.10919 0.00334 0.00722 0.00140 0.00148
55 -0.05964 -0.00334 -0.00571 -0.00917 -0.00203 -0.00045
56 0.08118 0.00992 -0.00226 -0.00402 -0.00127 -0.00088
57 -0.06282 0.00042 0.00009 -0.00015 -0.00122 -0.00174
58 0.08245 0.00379 -0.00126 -0.00742 -0.00317 -0.00218
59 0.07844 0.00452 0.00244 0.00558 0.00230 0.00004
60 -0.10612 -0.00249 0.00088 -0.00034 -0.00100 0.00018
55 56 57 58 59 60
P.Frequency 3097.98 3336.32 3436.95 3581.27 3593.69 3717.69
1 0.00011 -0.00008 -0.00109 -0.00401 0.05081 -0.00828
2 -0.00007 -0.00005 -0.00029 0.00019 -0.00292 -0.03994
3 0.00006 0.00012 0.00071 -0.00070 0.00902 0.07135
4 0.00053 0.00072 0.00216 -0.00046 -0.00025 0.00055
5 0.00014 0.00055 0.00152 -0.00043 0.00084 -0.00081
6 -0.00020 -0.00107 -0.00298 0.00073 -0.00068 0.00133
7 -0.00027 -0.00046 -0.00038 0.00020 -0.00086 0.00028
8 -0.00011 -0.00019 -0.00086 0.00027 -0.00046 0.00024
9 0.00016 0.00066 0.00180 -0.00049 0.00101 -0.00040
10 0.00373 0.00007 -0.00006 0.00006 0.00019 -0.00017
11 0.00597 0.00003 -0.00013 -0.00000 0.00040 0.00012
12 -0.00351 0.00003 0.00014 0.00003 -0.00064 -0.00014
13 -0.00332 -0.00017 -0.00022 0.00007 0.00017 -0.00016
14 0.05536 0.00006 0.00011 -0.00007 0.00016 -0.00011
15 -0.06751 0.00009 -0.00007 -0.00004 0.00019 -0.00007
16 -0.00419 -0.00056 0.00032 -0.00110 -0.00008 0.00002
17 0.00083 0.00029 -0.00121 -0.00050 -0.00002 -0.00001
18 -0.00295 -0.00250 0.00041 -0.00150 -0.00011 0.00001
19 0.05305 0.00598 -0.00618 0.01316 0.00108 0.00013
20 -0.00059 -0.00218 0.00202 0.00181 -0.00012 -0.00014
21 0.02213 0.00476 -0.00905 0.00384 0.00058 -0.00040
22 0.00015 -0.00071 0.00012 0.00005 0.00003 -0.00004
23 -0.00021 0.00047 -0.00016 0.00033 0.00001 -0.00001
24 -0.00094 0.01137 -0.00101 0.00010 -0.00006 0.00019
25 -0.00012 0.00052 0.00010 -0.00001 -0.00002 0.00003
26 0.00013 0.00034 0.00017 0.00000 -0.00002 0.00002
27 0.00046 -0.00354 0.00019 -0.00002 0.00005 -0.00005
28 0.00010 -0.01320 0.00204 0.00007 0.00005 -0.00004
29 0.00037 -0.04019 0.00602 0.00029 0.00019 -0.00005
30 -0.00030 0.03956 -0.00603 -0.00040 -0.00016 -0.00001
31 0.00008 0.00505 0.03414 -0.06971 -0.00592 0.00007
32 -0.00050 -0.00573 -0.04695 -0.01675 -0.00126 0.00012
33 0.00046 0.00450 0.02101 0.01210 0.00096 -0.00005
34 -0.00019 -0.00061 0.00010 0.02796 -0.35006 -0.29136
35 0.00015 0.00092 0.00081 -0.02500 0.30583 0.24323
36 0.00053 -0.00260 -0.00222 0.04774 -0.58401 -0.47134
37 -0.00045 -0.00261 -0.00123 0.02895 -0.33532 0.39574
38 -0.00005 -0.00129 0.00019 0.02314 -0.26964 0.31469
39 -0.00037 0.00261 -0.00078 -0.03882 0.45372 -0.52578
40 -0.02609 -0.00078 0.00023 0.00017 -0.00204 0.00099
41 -0.08599 0.00019 -0.00057 0.00011 -0.00437 0.00281
42 -0.00729 0.00085 0.00095 -0.00016 0.00025 0.00028
43 -0.02170 -0.00023 0.00019 0.00019 -0.00278 0.00182
44 0.01896 0.00004 0.00034 -0.00017 0.00156 -0.00072
45 0.04556 0.00061 0.00310 -0.00083 0.00383 -0.00298
46 0.18214 -0.00020 0.00083 -0.00045 -0.00094 0.00083
47 -0.20447 -0.00011 -0.00021 0.00059 0.00094 -0.00036
48 0.75598 0.00773 -0.00592 -0.00207 -0.00358 0.00143
49 -0.14522 0.00026 -0.00068 -0.00007 -0.00166 0.00082
50 -0.46380 -0.00588 0.00233 0.00043 -0.00439 0.00137
51 0.05595 -0.00174 0.00065 0.00044 0.00005 0.00016
52 -0.00213 0.20642 -0.03278 -0.00181 -0.00122 0.00000
53 -0.00492 0.60239 -0.09328 -0.00416 -0.00315 0.00098
54 0.00784 -0.71418 0.10145 0.00556 0.00341 -0.00098
55 0.00197 0.03889 0.21745 0.81844 0.06753 -0.00228
56 0.00036 0.01900 0.08573 0.38856 0.03208 -0.00097
57 0.00027 -0.00612 -0.05748 -0.20310 -0.01698 0.00029
58 -0.00261 -0.09979 -0.69276 0.15028 0.01436 0.00082
59 0.00279 0.08604 0.57292 -0.15606 -0.01266 -0.00114
60 0.00130 -0.03247 -0.22674 0.05148 0.00509 0.00014
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.008 0.007 0.088
2 -0.000 || -0.083 -0.034 0.016
3 -0.000 || 0.145 0.090 -0.129
4 0.000 || 0.074 0.013 0.116
5 0.000 || -0.035 -0.001 -0.064
6 0.000 || -0.096 -0.041 0.056
7 43.304 || -0.051 0.296 0.240
8 60.313 || 0.204 0.190 0.298
9 91.215 || 0.216 -0.248 0.132
10 154.907 || -0.327 0.434 0.014
11 196.086 || 0.315 -0.157 0.250
12 226.230 || -0.189 0.168 -0.200
13 262.269 || -0.330 1.809 1.107
14 299.447 || 0.026 -0.614 0.161
15 368.629 || 0.609 0.171 -0.163
16 388.045 || 0.257 -0.339 0.010
17 420.396 || 0.338 -0.081 -0.068
18 480.464 || 0.177 -0.139 -0.269
19 519.990 || -0.010 0.218 0.089
20 538.071 || 0.224 0.054 0.021
21 582.342 || 0.080 0.060 -0.037
22 613.499 || -0.527 0.310 -0.023
23 648.332 || -0.023 -0.172 -0.363
24 751.383 || -0.100 -0.112 0.211
25 774.390 || -0.436 0.258 -0.121
26 843.450 || -0.329 0.106 -0.207
27 877.461 || -0.159 0.182 0.604
28 930.522 || 0.688 0.016 -0.296
29 940.629 || 1.113 -0.749 -0.705
30 972.787 || 0.345 0.301 1.198
31 1034.999 || 0.157 -0.016 -0.205
32 1058.199 || 0.006 0.566 0.645
33 1103.386 || 0.179 -0.064 -0.056
34 1135.991 || -0.126 -0.227 0.321
35 1207.502 || 0.025 0.284 0.416
36 1212.745 || 0.158 0.165 -0.521
37 1225.210 || 0.009 0.228 0.465
38 1287.476 || -1.360 0.589 -0.179
39 1304.522 || -0.581 0.148 0.070
40 1342.997 || 0.847 -0.021 0.127
41 1395.764 || 0.291 -0.634 -0.143
42 1407.508 || 0.206 -0.038 -0.393
43 1424.875 || 1.077 -0.629 0.182
44 1446.237 || 0.241 2.076 2.081
45 1474.022 || -0.223 -0.230 0.479
46 1477.955 || 0.444 0.469 0.290
47 1630.875 || -1.563 0.190 -0.187
48 1682.211 || 0.922 0.617 -0.712
49 1728.786 || -2.060 -0.377 1.418
50 1817.803 || 0.515 1.594 -2.277
51 3038.029 || 0.184 -0.001 -0.208
52 3044.168 || -0.514 0.362 -0.191
53 3056.467 || -0.342 0.046 0.092
54 3067.774 || -0.285 -0.446 -0.437
55 3097.980 || -0.007 0.320 -0.416
56 3336.317 || 0.256 2.519 -1.428
57 3436.952 || -1.981 0.824 0.176
58 3581.273 || 0.917 -0.215 -0.198
59 3593.692 || -1.087 0.015 0.044
60 3717.689 || 0.081 0.488 -0.861
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000341 0.008 0.332 0.071
2 -0.000 || 0.000362 0.008 0.353 0.076
3 -0.000 || 0.001980 0.046 1.930 0.413
4 0.000 || 0.000829 0.019 0.808 0.173
5 0.000 || 0.000231 0.005 0.225 0.048
6 0.000 || 0.000609 0.014 0.594 0.127
7 43.304 || 0.006407 0.148 6.245 1.338
8 60.313 || 0.007220 0.167 7.039 1.508
9 91.215 || 0.005453 0.126 5.316 1.139
10 154.907 || 0.012831 0.296 12.508 2.679
11 196.086 || 0.008083 0.186 7.880 1.688
12 226.230 || 0.004501 0.104 4.388 0.940
13 262.269 || 0.199683 4.607 194.661 41.695
14 299.447 || 0.017508 0.404 17.068 3.656
15 368.629 || 0.018484 0.426 18.019 3.860
16 388.045 || 0.007872 0.182 7.674 1.644
17 420.396 || 0.005446 0.126 5.309 1.137
18 480.464 || 0.005335 0.123 5.201 1.114
19 519.990 || 0.002414 0.056 2.353 0.504
20 538.071 || 0.002318 0.053 2.260 0.484
21 582.342 || 0.000491 0.011 0.479 0.102
22 613.499 || 0.016232 0.374 15.824 3.389
23 648.332 || 0.007025 0.162 6.848 1.467
24 751.383 || 0.002901 0.067 2.828 0.606
25 774.390 || 0.011766 0.271 11.470 2.457
26 843.450 || 0.007030 0.162 6.853 1.468
27 877.461 || 0.018333 0.423 17.872 3.828
28 930.522 || 0.024339 0.562 23.726 5.082
29 940.629 || 0.099555 2.297 97.051 20.787
30 972.787 || 0.071293 1.645 69.500 14.886
31 1034.999 || 0.002911 0.067 2.838 0.608
32 1058.199 || 0.031898 0.736 31.096 6.660
33 1103.386 || 0.001698 0.039 1.656 0.355
34 1135.991 || 0.007387 0.170 7.201 1.542
35 1207.502 || 0.011039 0.255 10.761 2.305
36 1212.745 || 0.014040 0.324 13.687 2.932
37 1225.210 || 0.011646 0.269 11.354 2.432
38 1287.476 || 0.096571 2.228 94.143 20.165
39 1304.522 || 0.015790 0.364 15.393 3.297
40 1342.997 || 0.031811 0.734 31.011 6.642
41 1395.764 || 0.021983 0.507 21.430 4.590
42 1407.508 || 0.008586 0.198 8.370 1.793
43 1424.875 || 0.068892 1.589 67.159 14.385
44 1446.237 || 0.377098 8.700 367.614 78.740
45 1474.022 || 0.014391 0.332 14.029 3.005
46 1477.955 || 0.021730 0.501 21.184 4.537
47 1630.875 || 0.108984 2.514 106.243 22.756
48 1682.211 || 0.075307 1.737 73.413 15.724
49 1728.786 || 0.277135 6.394 270.165 57.867
50 1817.803 || 0.346295 7.989 337.586 72.308
51 3038.029 || 0.003353 0.077 3.268 0.700
52 3044.168 || 0.018728 0.432 18.257 3.910
53 3056.467 || 0.005537 0.128 5.398 1.156
54 3067.774 || 0.020417 0.471 19.903 4.263
55 3097.980 || 0.011954 0.276 11.653 2.496
56 3336.317 || 0.366336 8.452 357.122 76.492
57 3436.952 || 0.200841 4.634 195.790 41.936
58 3581.273 || 0.040169 0.927 39.159 8.387
59 3593.692 || 0.051354 1.185 50.063 10.723
60 3717.689 || 0.042754 0.986 41.679 8.927
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 3200.7s wall: 3508.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 7.000 2.126
2 6.000 2.096
3 8.000 1.576
4 6.000 2.096
5 6.000 2.096
6 6.000 2.096
7 1.000 1.172
8 6.000 2.096
9 8.000 1.576
10 8.000 1.576
11 7.000 2.126
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
20 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.45436850 2.82321041 -0.27104898 2.126
2 -2.90351672 2.54554815 -0.39372949 2.096
3 -1.69128425 3.40541982 -2.16635989 1.576
4 -1.72939780 1.13015118 1.81640835 2.096
5 1.15432039 1.31676735 2.06659228 2.096
6 2.75889005 -0.37865547 0.32285270 2.096
7 4.67656444 -0.36119847 1.08499224 1.172
8 1.92072486 -3.16664814 0.53613942 2.096
9 1.48405681 -4.18646817 2.52508708 1.576
10 1.74685356 -4.33926399 -1.68984086 1.576
11 2.88064217 0.35295358 -2.35725302 2.126
12 -6.34897992 3.59349922 -1.76046601 1.172
13 -6.48878079 2.00126385 1.08965357 1.172
14 -2.31211039 -0.84802748 1.69535033 1.172
15 -2.59173663 1.84718537 3.54940310 1.172
16 1.62126534 0.78562762 3.99891052 1.172
17 1.75481303 3.27045339 1.80527584 1.172
18 2.17708964 -3.01073846 -2.93464297 1.172
19 4.54253646 1.19018859 -2.77964071 1.172
20 1.46163699 1.57742414 -2.78915573 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 89, 0 ) 0
2 ( 33, 0 ) 0
3 ( 53, 0 ) 0
4 ( 41, 0 ) 0
5 ( 42, 0 ) 0
6 ( 21, 0 ) 0
7 ( 31, 0 ) 0
8 ( 48, 0 ) 0
9 ( 62, 0 ) 0
10 ( 58, 0 ) 0
11 ( 69, 0 ) 0
12 ( 22, 0 ) 0
13 ( 22, 0 ) 0
14 ( 24, 0 ) 0
15 ( 31, 0 ) 0
16 ( 32, 0 ) 0
17 ( 29, 0 ) 0
18 ( 27, 0 ) 0
19 ( 21, 0 ) 0
20 ( 6, 0 ) 0
number of -cosmo- surface points = 761
molecular surface = 177.217 angstrom**2
molecular volume = 112.770 angstrom**3
G(cav/disp) = 1.746 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
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 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
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
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66348E-06
Largest S eigenvalue : 6.66348E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:cascade
Time after variat. SCF: 3362.3
Time prior to 1st pass: 3362.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246716
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -531.9631746508 -1.09D+03 3.49D-07 9.02D-09 3367.1
d= 0,ls=0.0,diis 2 -531.9631746492 1.56D-09 6.62D-07 2.66D-08 3372.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243564
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -531.9884243632 -2.52D-02 2.04D-03 1.55D-02 3378.9
d= 0,ls=0.0,diis 2 -531.9919351560 -3.51D-03 2.60D-04 1.76D-02 3385.6
d= 0,ls=0.0,diis 3 -531.9932992412 -1.36D-03 1.50D-04 3.59D-03 3392.2
d= 0,ls=0.0,diis 4 -531.9935936602 -2.94D-04 4.29D-05 2.00D-04 3398.9
d= 0,ls=0.0,diis 5 -531.9936066773 -1.30D-05 1.49D-05 6.90D-05 3405.6
d= 0,ls=0.0,diis 6 -531.9936124214 -5.74D-06 5.24D-06 4.39D-06 3412.2
d= 0,ls=0.0,diis 7 -531.9936128069 -3.85D-07 1.41D-06 3.46D-07 3418.9
Total DFT energy = -531.993612806928
One electron energy = -1842.719463564512
Coulomb energy = 817.864725451494
Exchange-Corr. energy = -70.599020803266
Nuclear repulsion energy = 563.028596463901
Numeric. integr. density = 78.000036918375
Total iterative time = 56.6s
COSMO solvation results
-----------------------
gas phase energy = -531.9631746492
sol phase energy = -531.9936128069
(electrostatic) solvation energy = 0.0304381577 ( 19.10 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 10 Occ=2.000000D+00 E=-1.018572D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565047 5 C s 118 0.452734 5 C s
Vector 11 Occ=2.000000D+00 E=-1.120564D+00
MO Center= 9.3D-01, -2.1D+00, -9.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.395274 10 O s 219 0.270997 9 O s
252 0.240291 10 O s 190 0.236649 8 C s
223 0.153946 9 O s
Vector 12 Occ=2.000000D+00 E=-1.066217D+00
MO Center= -1.2D+00, 1.6D+00, -7.9D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.446449 3 O s 68 0.309600 3 O s
35 0.234207 2 C s 60 -0.154087 3 O s
Vector 13 Occ=2.000000D+00 E=-1.042689D+00
MO Center= 9.0D-01, -2.1D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.402816 9 O s 248 -0.331880 10 O s
223 0.294690 9 O s 252 -0.212021 10 O s
Vector 14 Occ=2.000000D+00 E=-9.197954D-01
MO Center= -2.5D+00, 1.4D+00, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.457060 1 N s 10 0.245919 1 N s
64 -0.198992 3 O s 2 -0.159619 1 N s
68 -0.151660 3 O s
Vector 15 Occ=2.000000D+00 E=-9.048700D-01
MO Center= 1.4D+00, 1.6D-01, -7.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.421991 11 N s 151 0.242822 6 C s
281 0.215870 11 N s
Vector 16 Occ=2.000000D+00 E=-7.972801D-01
MO Center= -2.9D-02, 5.8D-01, 6.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.300891 4 C s 122 0.287039 5 C s
277 -0.172810 11 N s
Vector 17 Occ=2.000000D+00 E=-7.239321D-01
MO Center= 3.5D-01, 1.3D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.283238 6 C s 93 -0.242588 4 C s
101 0.183975 4 C s 277 -0.176553 11 N s
Vector 18 Occ=2.000000D+00 E=-6.541692D-01
MO Center= 5.0D-02, 2.1D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263748 5 C s 190 -0.205831 8 C s
35 -0.186629 2 C s
Vector 19 Occ=2.000000D+00 E=-6.117590D-01
MO Center= 6.1D-01, -1.5D+00, -5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.285915 10 O pz 190 0.203393 8 C s
255 0.196361 10 O pz 247 0.195157 10 O pz
Vector 20 Occ=2.000000D+00 E=-5.911949D-01
MO Center= -1.3D+00, 7.4D-01, 4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.216797 1 N px 35 0.210584 2 C s
Vector 21 Occ=2.000000D+00 E=-5.490202D-01
MO Center= -1.7D+00, 9.2D-01, 4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220136 1 N pz 312 0.170235 13 H s
5 0.156832 1 N pz 302 -0.150812 12 H s
Vector 22 Occ=2.000000D+00 E=-5.321162D-01
MO Center= 8.5D-01, 5.9D-02, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.192406 11 N px 152 0.161875 6 C px
Vector 23 Occ=2.000000D+00 E=-5.149503D-01
MO Center= 1.9D-02, 3.2D-01, -1.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.138883 8 C s 151 0.130842 6 C s
280 0.128304 11 N pz
Vector 24 Occ=2.000000D+00 E=-4.989976D-01
MO Center= -2.4D-01, 3.5D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.220067 4 C s 67 -0.156588 3 O pz
68 0.150690 3 O s
Vector 25 Occ=2.000000D+00 E=-4.940298D-01
MO Center= 4.3D-01, -8.1D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.161138 9 O s 223 -0.154538 9 O s
193 0.150946 8 C pz
Vector 26 Occ=2.000000D+00 E=-4.745370D-01
MO Center= 1.4D-01, -7.9D-02, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.178577 4 C s
Vector 27 Occ=2.000000D+00 E=-4.631813D-01
MO Center= 5.7D-01, -8.3D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.166746 9 O pz 191 0.150873 8 C px
Vector 28 Occ=2.000000D+00 E=-4.432699D-01
MO Center= -1.9D-02, -7.2D-02, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.141556 2 C pz
Vector 29 Occ=2.000000D+00 E=-4.391843D-01
MO Center= -2.7D-01, 6.9D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.181702 3 O pz 68 -0.161718 3 O s
Vector 30 Occ=2.000000D+00 E=-4.184903D-01
MO Center= 2.3D-01, 1.5D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165227 4 C s
Vector 31 Occ=2.000000D+00 E=-3.966332D-01
MO Center= 1.1D-01, -4.5D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.196727 10 O py 101 0.177255 4 C s
254 0.162019 10 O py
Vector 32 Occ=2.000000D+00 E=-3.792253D-01
MO Center= 1.9D-01, 6.8D-01, 7.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.179157 16 H s 125 0.172987 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.637490D-01
MO Center= 3.7D-01, 1.4D-02, 6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.182615 4 C px 123 -0.173428 5 C px
Vector 34 Occ=2.000000D+00 E=-3.568051D-01
MO Center= 2.9D-01, 2.7D-01, 4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.175660 6 C px
Vector 35 Occ=2.000000D+00 E=-3.405331D-01
MO Center= 8.6D-01, -2.0D+00, 2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.295527 9 O px 249 0.285824 10 O px
101 0.270716 4 C s 253 0.267117 10 O px
224 -0.265289 9 O px 216 -0.202357 9 O px
245 0.195541 10 O px 159 -0.166210 6 C s
Vector 36 Occ=2.000000D+00 E=-3.155579D-01
MO Center= 9.5D-01, -1.1D+00, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253609 9 O py 225 0.239652 9 O py
217 0.176807 9 O py 280 0.166750 11 N pz
284 0.151266 11 N pz
Vector 37 Occ=2.000000D+00 E=-2.941189D-01
MO Center= -2.1D+00, 1.6D+00, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.291276 1 N py 12 0.271746 1 N py
66 -0.243154 3 O py 70 -0.232435 3 O py
4 0.194539 1 N py 62 -0.167447 3 O py
9 0.160073 1 N pz 13 0.157566 1 N pz
Vector 38 Occ=2.000000D+00 E=-2.900861D-01
MO Center= -7.4D-01, 1.1D+00, -5.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.278636 3 O px 69 0.277748 3 O px
61 0.194295 3 O px 67 0.182906 3 O pz
71 0.176848 3 O pz
Vector 39 Occ=2.000000D+00 E=-2.654338D-01
MO Center= 9.8D-01, -2.3D-01, -5.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.251323 11 N py 283 0.242521 11 N py
275 0.174353 11 N py 221 -0.156164 9 O py
225 -0.152159 9 O py 284 0.151627 11 N pz
Vector 40 Occ=0.000000D+00 E=-2.025163D-02
MO Center= 1.4D+00, -6.7D-01, 3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.114631 6 C s 101 -1.781029 4 C s
130 1.434322 5 C s 43 1.214785 2 C s
178 -1.067040 7 H s 104 0.755235 4 C pz
334 -0.637134 15 H s 177 -0.521836 7 H s
126 0.519235 5 C s 102 -0.470020 4 C px
Vector 41 Occ=0.000000D+00 E=-9.009702D-03
MO Center= -1.5D+00, -1.4D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.680635 8 C s 324 -1.674132 14 H s
102 -1.319746 4 C px 159 1.314265 6 C s
130 1.269793 5 C s 285 -0.815277 11 N s
161 0.758355 6 C py 304 -0.673792 12 H s
334 -0.613366 15 H s 200 0.606849 8 C py
Vector 42 Occ=0.000000D+00 E=-6.595657D-03
MO Center= -1.6D+00, 1.4D+00, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.771581 15 H s 104 -1.126598 4 C pz
43 -1.014474 2 C s 324 -0.940601 14 H s
103 -0.851850 4 C py 130 -0.625340 5 C s
285 0.585169 11 N s 354 0.523430 17 H s
333 0.459421 15 H s 159 -0.446601 6 C s
Vector 43 Occ=0.000000D+00 E= 4.876808D-03
MO Center= 8.2D-02, 5.2D-02, -3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.760072 8 C s 178 -1.420417 7 H s
159 1.069849 6 C s 344 -1.031203 16 H s
101 -0.965022 4 C s 160 0.947851 6 C px
133 0.929629 5 C pz 44 0.910795 2 C px
304 0.887846 12 H s 161 0.881507 6 C py
Vector 44 Occ=0.000000D+00 E= 1.259272D-02
MO Center= 3.7D-01, 4.0D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.052118 4 C s 198 2.448092 8 C s
344 -2.238065 16 H s 159 -1.914697 6 C s
43 -1.866038 2 C s 130 -1.516858 5 C s
162 1.468495 6 C pz 133 1.448394 5 C pz
384 1.112578 20 H s 200 1.034828 8 C py
Vector 45 Occ=0.000000D+00 E= 1.829440D-02
MO Center= 7.0D-01, 3.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.253684 4 C s 159 -4.387383 6 C s
130 -4.171953 5 C s 198 4.128168 8 C s
43 -3.421596 2 C s 354 2.424460 17 H s
200 1.642510 8 C py 364 -1.248537 18 H s
104 -1.113515 4 C pz 132 -0.964844 5 C py
Vector 46 Occ=0.000000D+00 E= 2.857475D-02
MO Center= 1.8D-01, 5.3D-01, 7.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.540866 7 H s 101 4.301014 4 C s
160 3.716042 6 C px 43 -3.177453 2 C s
104 -2.362291 4 C pz 334 2.172875 15 H s
44 -2.123352 2 C px 162 1.704355 6 C pz
285 1.412630 11 N s 304 -1.346606 12 H s
Vector 47 Occ=0.000000D+00 E= 3.510981D-02
MO Center= -1.1D+00, 7.8D-01, -1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.063706 5 C s 314 -2.014536 13 H s
159 1.909154 6 C s 374 -1.774935 19 H s
102 -1.512166 4 C px 304 1.426094 12 H s
101 -1.408513 4 C s 131 -1.412037 5 C px
354 1.224552 17 H s 178 1.144931 7 H s
Vector 48 Occ=0.000000D+00 E= 4.389935D-02
MO Center= 4.5D-01, 8.2D-01, 8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.852917 17 H s 344 5.537155 16 H s
101 4.548706 4 C s 132 3.745990 5 C py
133 -3.657557 5 C pz 285 -2.541151 11 N s
159 -2.502161 6 C s 43 -2.167759 2 C s
198 2.059833 8 C s 384 2.025324 20 H s
Vector 49 Occ=0.000000D+00 E= 4.695213D-02
MO Center= -5.9D-01, -5.3D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.739762 4 C s 324 -4.936976 14 H s
334 4.217904 15 H s 159 -4.043129 6 C s
104 -2.967398 4 C pz 103 -2.798799 4 C py
285 2.716231 11 N s 364 2.311072 18 H s
102 2.194646 4 C px 160 2.154149 6 C px
Vector 50 Occ=0.000000D+00 E= 5.481742D-02
MO Center= 3.8D-01, -6.2D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.985301 5 C s 198 -6.107559 8 C s
159 4.853344 6 C s 43 -3.607630 2 C s
334 3.479982 15 H s 200 -3.074890 8 C py
104 -2.570972 4 C pz 161 -1.879791 6 C py
45 1.739702 2 C py 344 -1.744483 16 H s
Vector 51 Occ=0.000000D+00 E= 6.070688D-02
MO Center= -1.7D-01, 2.7D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.059107 4 C s 178 -4.374681 7 H s
159 -3.998504 6 C s 160 3.393610 6 C px
285 3.314972 11 N s 130 -3.025285 5 C s
344 2.582556 16 H s 198 -2.528088 8 C s
44 2.220381 2 C px 102 1.934200 4 C px
Vector 52 Occ=0.000000D+00 E= 6.663767D-02
MO Center= -3.3D-01, 6.9D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.131356 4 C s 43 -7.918366 2 C s
159 -6.887591 6 C s 384 3.954862 20 H s
198 3.385103 8 C s 130 -2.530786 5 C s
374 -2.483222 19 H s 178 2.344501 7 H s
314 2.233404 13 H s 304 -2.215542 12 H s
Vector 53 Occ=0.000000D+00 E= 8.513534D-02
MO Center= -5.5D-01, -1.8D-01, 7.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.686069 2 C s 101 -6.987262 4 C s
14 -4.176530 1 N s 46 4.020250 2 C pz
324 -3.691440 14 H s 45 -3.230944 2 C py
102 2.983619 4 C px 130 -2.859168 5 C s
132 2.498777 5 C py 354 -2.481510 17 H s
Vector 54 Occ=0.000000D+00 E= 8.678759D-02
MO Center= -3.4D-01, 5.7D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.077334 2 C s 101 -12.468305 4 C s
159 5.569272 6 C s 14 -3.743393 1 N s
46 3.588469 2 C pz 334 -3.483684 15 H s
104 2.450465 4 C pz 132 2.423251 5 C py
131 -2.232405 5 C px 160 -2.113056 6 C px
Vector 55 Occ=0.000000D+00 E= 9.366776D-02
MO Center= 1.4D+00, 1.3D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.616309 4 C s 198 -11.637133 8 C s
43 -10.253303 2 C s 159 -7.994091 6 C s
285 7.139365 11 N s 161 -4.943541 6 C py
44 -4.146142 2 C px 104 -3.874439 4 C pz
162 3.320087 6 C pz 178 3.134849 7 H s
Vector 56 Occ=0.000000D+00 E= 9.667110D-02
MO Center= 7.9D-02, -3.5D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.960604 4 C s 43 -7.494582 2 C s
344 4.856355 16 H s 178 -4.653714 7 H s
130 4.180044 5 C s 201 -4.113763 8 C pz
160 3.616954 6 C px 162 3.610247 6 C pz
102 -3.553328 4 C px 104 -3.243109 4 C pz
Vector 57 Occ=0.000000D+00 E= 9.887612D-02
MO Center= 4.9D-01, -3.3D-02, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.544896 2 C s 101 -3.644454 4 C s
198 2.990317 8 C s 324 -2.992901 14 H s
103 -2.967055 4 C py 199 -2.365869 8 C px
354 -2.301735 17 H s 46 2.174660 2 C pz
130 -2.088566 5 C s 334 1.960366 15 H s
Vector 58 Occ=0.000000D+00 E= 1.052742D-01
MO Center= -1.5D+00, 4.3D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.790482 5 C s 14 -5.537286 1 N s
159 5.311274 6 C s 43 4.997007 2 C s
198 -4.897805 8 C s 44 -4.384530 2 C px
102 -3.971018 4 C px 324 -3.650215 14 H s
133 -3.531041 5 C pz 334 -2.874623 15 H s
Vector 59 Occ=0.000000D+00 E= 1.162106D-01
MO Center= -3.6D-01, 2.3D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.153989 8 C s 101 7.929264 4 C s
130 -7.282315 5 C s 43 -6.203866 2 C s
162 4.867558 6 C pz 133 4.628434 5 C pz
285 4.534828 11 N s 159 -4.449626 6 C s
344 -4.271362 16 H s 102 -4.232006 4 C px
Vector 60 Occ=0.000000D+00 E= 1.171770D-01
MO Center= 1.1D+00, -4.9D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.124217 4 C s 43 -24.801908 2 C s
130 14.068715 5 C s 198 -8.972561 8 C s
162 -8.027132 6 C pz 104 -7.759008 4 C pz
161 -5.702330 6 C py 46 -5.654578 2 C pz
131 5.544493 5 C px 160 5.423229 6 C px
Vector 61 Occ=0.000000D+00 E= 1.207908D-01
MO Center= 6.3D-01, 4.5D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.264681 4 C s 159 -13.710981 6 C s
43 -13.301586 2 C s 130 -9.812989 5 C s
198 8.277649 8 C s 178 -7.913759 7 H s
160 6.697829 6 C px 46 -5.945794 2 C pz
285 5.878245 11 N s 162 5.020539 6 C pz
Vector 62 Occ=0.000000D+00 E= 1.236104D-01
MO Center= 1.6D-01, 8.4D-01, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.806410 4 C s 43 -17.177333 2 C s
159 -16.868464 6 C s 130 -12.109750 5 C s
198 11.033161 8 C s 104 -8.573524 4 C pz
44 -6.391605 2 C px 160 6.381801 6 C px
334 5.413596 15 H s 178 -5.182913 7 H s
Vector 63 Occ=0.000000D+00 E= 1.304851D-01
MO Center= 8.0D-01, 5.4D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.985429 4 C s 198 15.428940 8 C s
159 -13.796003 6 C s 130 -12.036961 5 C s
161 7.833563 6 C py 133 5.478975 5 C pz
131 4.507249 5 C px 43 -4.177891 2 C s
344 -3.862748 16 H s 200 3.462554 8 C py
Vector 64 Occ=0.000000D+00 E= 1.354165D-01
MO Center= 4.4D-01, 3.3D-02, 4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.339613 4 C s 43 -14.469640 2 C s
159 -11.830362 6 C s 198 11.558727 8 C s
130 -7.916886 5 C s 46 -4.958642 2 C pz
324 -4.513534 14 H s 14 3.826604 1 N s
200 3.678645 8 C py 354 3.514227 17 H s
Vector 65 Occ=0.000000D+00 E= 1.402148D-01
MO Center= 3.0D-01, 1.2D+00, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.703696 4 C s 159 -12.833629 6 C s
354 -8.960177 17 H s 133 -8.182465 5 C pz
131 7.305475 5 C px 132 7.130114 5 C py
344 7.083734 16 H s 43 -6.537517 2 C s
102 6.102847 4 C px 161 -5.397892 6 C py
Vector 66 Occ=0.000000D+00 E= 1.441859D-01
MO Center= -4.5D-01, 7.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.915826 4 C s 159 -9.126582 6 C s
160 8.564536 6 C px 102 5.909567 4 C px
285 5.585921 11 N s 178 -4.982647 7 H s
130 -4.838116 5 C s 354 4.822187 17 H s
44 -4.696147 2 C px 324 -4.360785 14 H s
Vector 67 Occ=0.000000D+00 E= 1.485123D-01
MO Center= 5.6D-01, 6.2D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.738660 4 C s 131 13.720326 5 C px
159 -11.875978 6 C s 161 -9.123093 6 C py
198 -8.867781 8 C s 102 8.573671 4 C px
43 5.775374 2 C s 132 -5.394527 5 C py
324 5.344005 14 H s 104 5.157351 4 C pz
Vector 68 Occ=0.000000D+00 E= 1.600714D-01
MO Center= -1.3D+00, 3.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.116389 2 C s 198 -16.656802 8 C s
101 -9.025563 4 C s 103 -7.715189 4 C py
324 -6.565917 14 H s 161 -6.348987 6 C py
46 5.567725 2 C pz 44 5.236622 2 C px
200 -5.237571 8 C py 130 3.900112 5 C s
Vector 69 Occ=0.000000D+00 E= 1.622756D-01
MO Center= -2.9D-01, 7.1D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.461860 8 C s 43 13.730711 2 C s
101 -13.610263 4 C s 159 8.048496 6 C s
161 -7.223658 6 C py 130 6.428689 5 C s
44 4.803977 2 C px 285 4.638870 11 N s
103 -4.020537 4 C py 384 -3.963776 20 H s
Vector 70 Occ=0.000000D+00 E= 1.728719D-01
MO Center= -1.3D+00, 3.1D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.199634 4 C s 159 -18.090597 6 C s
130 -13.201771 5 C s 43 -6.726955 2 C s
198 6.018135 8 C s 131 5.706871 5 C px
285 5.293817 11 N s 334 -4.555581 15 H s
160 4.028989 6 C px 102 3.705104 4 C px
Vector 71 Occ=0.000000D+00 E= 1.740050D-01
MO Center= 2.3D-03, 1.9D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.615588 4 C s 159 -19.774863 6 C s
43 -19.304257 2 C s 130 -9.449811 5 C s
285 7.920792 11 N s 104 -7.557385 4 C pz
131 6.875362 5 C px 198 5.716410 8 C s
14 5.164675 1 N s 46 -4.956838 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.775427D-01
MO Center= -8.3D-01, 9.9D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.994800 4 C s 43 -15.159999 2 C s
159 -7.915377 6 C s 44 -6.101152 2 C px
324 -4.038271 14 H s 160 3.920008 6 C px
132 -3.671793 5 C py 133 -3.641582 5 C pz
104 -3.204600 4 C pz 46 -2.670064 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.855058D-01
MO Center= 4.6D-02, 7.2D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.583970 4 C s 159 -8.755961 6 C s
130 -6.458674 5 C s 344 5.987891 16 H s
133 -5.710770 5 C pz 131 5.450882 5 C px
334 -3.856263 15 H s 104 3.724607 4 C pz
178 -3.625967 7 H s 160 3.240020 6 C px
Vector 74 Occ=0.000000D+00 E= 1.879001D-01
MO Center= -2.0D-01, 4.2D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.896580 2 C s 101 -22.305243 4 C s
132 9.928680 5 C py 159 9.280078 6 C s
103 -8.392408 4 C py 104 8.310757 4 C pz
14 -6.738903 1 N s 324 -5.427645 14 H s
162 5.392339 6 C pz 44 -4.770659 2 C px
Vector 75 Occ=0.000000D+00 E= 1.901803D-01
MO Center= -3.9D-01, 7.8D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.438163 4 C s 43 -15.235071 2 C s
103 8.314764 4 C py 159 -8.352167 6 C s
324 7.227697 14 H s 132 -7.009437 5 C py
46 -6.498879 2 C pz 131 5.081902 5 C px
354 4.399411 17 H s 198 -3.864525 8 C s
Vector 76 Occ=0.000000D+00 E= 2.046141D-01
MO Center= 3.1D-01, -2.8D-02, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.811538 2 C s 198 15.536458 8 C s
130 -14.827203 5 C s 133 7.355235 5 C pz
159 -7.118353 6 C s 131 6.178893 5 C px
344 -5.063782 16 H s 44 5.013797 2 C px
285 4.724736 11 N s 104 4.397844 4 C pz
Vector 77 Occ=0.000000D+00 E= 2.080069D-01
MO Center= 3.6D-01, 4.6D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.141225 6 C px 178 -6.638321 7 H s
384 -5.037455 20 H s 130 -4.988474 5 C s
198 4.633905 8 C s 44 4.527338 2 C px
285 3.880382 11 N s 162 3.390754 6 C pz
103 3.065477 4 C py 161 3.069932 6 C py
Vector 78 Occ=0.000000D+00 E= 2.151718D-01
MO Center= 1.7D-01, 2.7D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.016590 4 C s 159 -12.024607 6 C s
43 -9.759826 2 C s 131 8.896013 5 C px
102 6.931267 4 C px 285 -5.009932 11 N s
334 4.624235 15 H s 162 -4.560130 6 C pz
178 4.135704 7 H s 160 -3.031387 6 C px
Vector 79 Occ=0.000000D+00 E= 2.186704D-01
MO Center= 5.3D-01, 1.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.439591 8 C s 101 14.398677 4 C s
43 -14.046332 2 C s 130 -12.113022 5 C s
161 12.122381 6 C py 159 -9.605002 6 C s
104 -6.299765 4 C pz 46 -5.732310 2 C pz
162 3.975738 6 C pz 133 3.849657 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.238194D-01
MO Center= -4.5D-01, 5.9D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.330179 4 C s 43 -15.822719 2 C s
159 -15.867547 6 C s 130 -8.840168 5 C s
104 -7.330834 4 C pz 198 6.954957 8 C s
102 6.732387 4 C px 44 -4.727225 2 C px
132 -4.623353 5 C py 45 4.271582 2 C py
Vector 81 Occ=0.000000D+00 E= 2.266057D-01
MO Center= 4.7D-01, -6.5D-02, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.062756 4 C s 159 -21.995899 6 C s
102 12.310143 4 C px 285 12.087027 11 N s
43 -11.719146 2 C s 130 -11.592204 5 C s
133 -7.496270 5 C pz 44 -6.832224 2 C px
131 6.135947 5 C px 161 -5.146405 6 C py
Vector 82 Occ=0.000000D+00 E= 2.287925D-01
MO Center= 3.6D-01, -2.4D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.738618 2 C s 130 -16.389532 5 C s
198 15.312078 8 C s 159 -10.224523 6 C s
131 9.035107 5 C px 104 7.390063 4 C pz
102 5.977002 4 C px 200 5.015438 8 C py
162 -4.913167 6 C pz 384 -4.637804 20 H s
Vector 83 Occ=0.000000D+00 E= 2.365379D-01
MO Center= 5.1D-01, 2.8D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.798051 5 C s 198 -27.439361 8 C s
43 -15.818997 2 C s 159 14.474495 6 C s
161 -12.831224 6 C py 162 -9.083389 6 C pz
102 -7.465218 4 C px 200 -6.311046 8 C py
101 5.583695 4 C s 132 -5.571503 5 C py
Vector 84 Occ=0.000000D+00 E= 2.411674D-01
MO Center= 2.8D-01, 4.0D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.448929 6 C s 101 13.642410 4 C s
130 -11.733199 5 C s 285 11.152184 11 N s
131 7.770395 5 C px 155 -4.182202 6 C s
161 -3.977157 6 C py 288 3.995687 11 N pz
102 3.680774 4 C px 14 -3.652347 1 N s
Vector 85 Occ=0.000000D+00 E= 2.538915D-01
MO Center= -6.9D-01, 3.9D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.212481 4 C s 159 -10.372895 6 C s
198 -8.898427 8 C s 285 8.696609 11 N s
102 5.318006 4 C px 130 -5.002616 5 C s
131 5.001186 5 C px 132 -4.946797 5 C py
161 -4.334937 6 C py 43 -4.306901 2 C s
Vector 86 Occ=0.000000D+00 E= 2.636162D-01
MO Center= 7.6D-01, -1.0D+00, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.861033 4 C s 159 -26.325428 6 C s
131 18.123544 5 C px 102 12.328158 4 C px
130 -12.178799 5 C s 160 10.347962 6 C px
162 -9.807226 6 C pz 161 -6.661264 6 C py
43 -6.117655 2 C s 178 -5.558801 7 H s
Vector 87 Occ=0.000000D+00 E= 2.681160D-01
MO Center= -5.5D-01, -9.3D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.518603 2 C s 101 -36.285771 4 C s
14 -15.564938 1 N s 198 -14.749442 8 C s
159 13.682988 6 C s 104 10.008704 4 C pz
46 7.216683 2 C pz 200 -6.241585 8 C py
102 5.985545 4 C px 103 -5.974255 4 C py
Vector 88 Occ=0.000000D+00 E= 2.719730D-01
MO Center= 7.7D-01, -7.3D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.056238 2 C s 133 -4.307033 5 C pz
162 3.896143 6 C pz 14 -3.510000 1 N s
363 3.210188 18 H s 259 2.959545 10 O pz
39 2.798681 2 C s 161 -2.780550 6 C py
198 -2.727441 8 C s 126 -2.582828 5 C s
Vector 89 Occ=0.000000D+00 E= 2.757036D-01
MO Center= -6.1D-02, 1.7D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.123670 4 C s 43 -12.898341 2 C s
102 -8.605610 4 C px 198 8.434721 8 C s
160 6.905799 6 C px 14 -6.651372 1 N s
178 -5.912386 7 H s 104 -5.844524 4 C pz
46 -5.706856 2 C pz 131 -5.653871 5 C px
Vector 90 Occ=0.000000D+00 E= 2.831312D-01
MO Center= 8.0D-02, 2.3D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.568940 4 C s 159 -15.786256 6 C s
44 -10.085728 2 C px 14 -9.749740 1 N s
131 8.444948 5 C px 43 -7.357398 2 C s
133 -6.823732 5 C pz 130 -5.159722 5 C s
102 4.965576 4 C px 161 -4.592206 6 C py
Vector 91 Occ=0.000000D+00 E= 2.858030D-01
MO Center= -5.0D-02, 3.4D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.144232 4 C s 159 -18.913652 6 C s
130 -17.696115 5 C s 285 15.984760 11 N s
102 12.287107 4 C px 160 8.818673 6 C px
162 8.832043 6 C pz 198 8.325669 8 C s
43 -6.600411 2 C s 14 6.028974 1 N s
Vector 92 Occ=0.000000D+00 E= 2.920990D-01
MO Center= 3.1D-01, -3.6D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 53.105120 4 C s 43 -30.564441 2 C s
159 -22.403027 6 C s 198 -15.409180 8 C s
131 11.797566 5 C px 161 -9.440523 6 C py
46 -8.989325 2 C pz 104 -7.534627 4 C pz
160 7.543680 6 C px 102 7.071083 4 C px
Vector 93 Occ=0.000000D+00 E= 2.993604D-01
MO Center= -7.5D-01, 7.9D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.212902 4 C s 130 -14.120016 5 C s
159 -12.869147 6 C s 285 8.631854 11 N s
43 6.838865 2 C s 160 5.699208 6 C px
162 5.128907 6 C pz 46 4.515977 2 C pz
198 4.056336 8 C s 45 -3.691523 2 C py
Vector 94 Occ=0.000000D+00 E= 3.027879D-01
MO Center= 1.1D+00, -1.7D+00, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.491541 8 C s 161 11.404202 6 C py
160 -8.081625 6 C px 130 -7.820851 5 C s
102 -6.328930 4 C px 200 6.342302 8 C py
199 6.265174 8 C px 43 -5.316883 2 C s
133 4.983953 5 C pz 101 -4.737894 4 C s
Vector 95 Occ=0.000000D+00 E= 3.085963D-01
MO Center= 7.2D-02, -1.1D+00, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.694438 4 C s 159 -15.800100 6 C s
102 14.540187 4 C px 14 -10.727824 1 N s
198 -10.754835 8 C s 160 9.794545 6 C px
43 9.261532 2 C s 131 8.431148 5 C px
130 -7.543655 5 C s 161 -6.761583 6 C py
Vector 96 Occ=0.000000D+00 E= 3.135871D-01
MO Center= -3.2D-01, 5.0D-01, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.659558 4 C s 43 -12.919264 2 C s
159 -11.108360 6 C s 198 -8.130302 8 C s
132 -6.198454 5 C py 162 -6.108107 6 C pz
131 6.074667 5 C px 104 -4.913561 4 C pz
44 4.053225 2 C px 14 3.734361 1 N s
Vector 97 Occ=0.000000D+00 E= 3.187646D-01
MO Center= 3.1D-01, -2.8D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.090046 2 C s 101 -15.360399 4 C s
14 -10.772390 1 N s 198 -8.868297 8 C s
132 7.587238 5 C py 159 7.267934 6 C s
162 -7.038525 6 C pz 354 -6.478736 17 H s
102 5.974797 4 C px 161 -5.742995 6 C py
Vector 98 Occ=0.000000D+00 E= 3.245321D-01
MO Center= -5.1D-01, 1.0D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.473894 2 C s 130 -13.924886 5 C s
101 -10.996279 4 C s 14 -7.199598 1 N s
133 6.716530 5 C pz 46 5.908439 2 C pz
285 5.027471 11 N s 17 -4.967810 1 N pz
313 4.448487 13 H s 45 -4.415368 2 C py
Vector 99 Occ=0.000000D+00 E= 3.353981D-01
MO Center= 3.6D-01, -7.0D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.614023 5 C s 198 -15.158398 8 C s
43 -13.234354 2 C s 101 13.258605 4 C s
132 -8.615871 5 C py 159 7.255424 6 C s
161 -6.162960 6 C py 201 6.117472 8 C pz
256 6.135229 10 O s 162 -5.877506 6 C pz
Vector 100 Occ=0.000000D+00 E= 3.381668D-01
MO Center= 1.2D-01, -2.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.627180 4 C s 43 -29.167622 2 C s
159 -21.791697 6 C s 160 12.131610 6 C px
104 -10.711325 4 C pz 46 -7.226664 2 C pz
44 -6.587777 2 C px 324 -6.502699 14 H s
285 -6.389371 11 N s 178 -6.276368 7 H s
Vector 101 Occ=0.000000D+00 E= 3.430520D-01
MO Center= 5.1D-01, 3.6D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 69.230015 4 C s 159 -49.492035 6 C s
130 -38.115902 5 C s 198 20.917663 8 C s
285 20.278194 11 N s 43 -16.749165 2 C s
131 15.921920 5 C px 102 9.109771 4 C px
133 8.970409 5 C pz 97 7.280110 4 C s
Vector 102 Occ=0.000000D+00 E= 3.668387D-01
MO Center= -6.0D-01, 8.3D-01, -4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.660686 4 C s 159 -13.708830 6 C s
130 -9.754334 5 C s 198 8.048402 8 C s
43 -7.230616 2 C s 285 7.176326 11 N s
72 -6.802384 3 O s 39 6.005276 2 C s
133 -5.386690 5 C pz 132 4.920308 5 C py
Vector 103 Occ=0.000000D+00 E= 3.749605D-01
MO Center= 2.8D-01, -5.1D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.839137 5 C s 198 -9.757202 8 C s
101 8.916059 4 C s 256 -8.910935 10 O s
159 8.122007 6 C s 161 -6.071866 6 C py
14 -5.809281 1 N s 227 4.386006 9 O s
323 -4.359881 14 H s 353 -4.060660 17 H s
Vector 104 Occ=0.000000D+00 E= 3.814220D-01
MO Center= -6.8D-01, 8.9D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.009922 2 C s 101 -13.152545 4 C s
285 -10.852698 11 N s 198 10.702746 8 C s
256 -7.441313 10 O s 14 -7.251876 1 N s
104 5.867455 4 C pz 130 -5.665975 5 C s
46 4.651152 2 C pz 383 4.478380 20 H s
Vector 105 Occ=0.000000D+00 E= 3.903499D-01
MO Center= 2.3D-01, 6.5D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.538319 8 C s 285 11.157045 11 N s
72 8.409367 3 O s 383 -7.195356 20 H s
133 6.871509 5 C pz 44 -6.322510 2 C px
354 5.897382 17 H s 131 -5.698842 5 C px
43 -5.631675 2 C s 344 -5.451561 16 H s
Vector 106 Occ=0.000000D+00 E= 4.112039D-01
MO Center= 3.2D-02, -4.8D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.442825 8 C s 285 -18.318897 11 N s
43 -14.061452 2 C s 256 -11.646923 10 O s
14 8.084913 1 N s 97 -7.625159 4 C s
160 -7.482826 6 C px 162 -7.006163 6 C pz
363 6.265528 18 H s 103 6.156697 4 C py
Vector 107 Occ=0.000000D+00 E= 4.159819D-01
MO Center= 5.7D-01, -1.9D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.295935 5 C s 101 29.778061 4 C s
159 -27.352827 6 C s 285 23.179328 11 N s
198 13.648919 8 C s 131 9.066198 5 C px
102 7.491913 4 C px 194 6.633449 8 C s
72 -5.928057 3 O s 162 5.730458 6 C pz
Vector 108 Occ=0.000000D+00 E= 4.323082D-01
MO Center= 3.8D-01, -3.1D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.979084 11 N s 198 -12.641472 8 C s
130 -12.226174 5 C s 256 10.661117 10 O s
159 -10.489544 6 C s 194 -8.960668 8 C s
227 8.940709 9 O s 363 -8.128283 18 H s
162 6.654039 6 C pz 102 5.632882 4 C px
Vector 109 Occ=0.000000D+00 E= 4.589531D-01
MO Center= -5.1D-01, 9.1D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.323087 4 C s 43 -16.125860 2 C s
72 8.451410 3 O s 155 -6.611471 6 C s
44 -6.466114 2 C px 39 -5.862906 2 C s
159 -5.538720 6 C s 130 4.795078 5 C s
104 -4.608875 4 C pz 133 -4.376214 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.676335D-01
MO Center= -8.4D-02, 6.0D-01, 3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.346425 4 C s 43 -23.968154 2 C s
159 -12.683259 6 C s 160 7.633939 6 C px
39 -7.171634 2 C s 103 6.048034 4 C py
72 5.476733 3 O s 198 4.279504 8 C s
194 4.190428 8 C s 46 -4.160636 2 C pz
Vector 111 Occ=0.000000D+00 E= 4.714059D-01
MO Center= -2.0D-01, 2.1D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.207170 5 C s 43 12.266726 2 C s
198 10.844870 8 C s 101 -6.570995 4 C s
161 5.531758 6 C py 97 5.356225 4 C s
14 -4.902847 1 N s 159 -3.979473 6 C s
313 3.921039 13 H s 17 -3.701479 1 N pz
Vector 112 Occ=0.000000D+00 E= 4.912125D-01
MO Center= 6.4D-01, 2.4D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.944851 5 C s 155 -10.381267 6 C s
101 -9.616124 4 C s 159 7.054721 6 C s
43 6.271758 2 C s 97 -5.995385 4 C s
194 5.368707 8 C s 227 -4.436166 9 O s
122 -4.046761 5 C s 133 3.545033 5 C pz
Vector 113 Occ=0.000000D+00 E= 5.030425D-01
MO Center= 8.1D-01, -2.8D-01, 6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.418117 4 C s 43 -18.630645 2 C s
159 -11.149961 6 C s 198 -10.024267 8 C s
132 -6.733548 5 C py 104 -5.733969 4 C pz
103 5.197183 4 C py 126 -4.480383 5 C s
39 -4.448785 2 C s 131 4.451372 5 C px
center of mass
--------------
x = 0.01012439 y = -0.06799963 z = -0.02008187
moments of inertia (a.u.)
------------------
1625.155045748297 725.861976791352 -7.152561930067
725.861976791352 1565.668450403475 158.106099977733
-7.152561930067 158.106099977733 2263.394044530565
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.892340 -0.445844 -0.445844 -0.000652
1 0 1 0 1.920850 0.960772 0.960772 -0.000695
1 0 0 1 0.236745 0.117254 0.117254 0.002236
2 2 0 0 -27.255132 -326.199686 -326.199686 625.144240
2 1 1 0 0.812115 189.884267 189.884267 -378.956419
2 1 0 1 -3.686013 0.677377 0.677377 -5.040766
2 0 2 0 -58.799009 -331.259920 -331.259920 603.720830
2 0 1 1 6.414698 40.028718 40.028718 -73.642737
2 0 0 2 -47.168167 -155.491218 -155.491218 263.814270
Task times cpu: 57.0s wall: 58.0s
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: 1.68e+04 1.70e+04 7.98e+06 2.02e+05 9.72e+05 0 0 9.28e+04
number of processes/call 1.35e+00 4.95e+00 1.39e+00 0.00e+00 0.00e+00
bytes total: 5.61e+10 2.05e+09 5.62e+09 0.00e+00 0.00e+00 7.42e+05
bytes remote: 5.24e+10 1.59e+09 5.13e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2335864 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 136440 51816936
maximum total K-bytes 137 51817
maximum total M-bytes 1 52
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: 3419.0s wall: 3757.9s
##################### 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.