Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=63045 datafilename=mo_orbital_tifany-162723.out00-73036-2022-7-25-11:53:20
argument 1 = /people/bylaska/Work/SNWC/tifany-162723-perm/tifany-162723.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-162723-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-162723-perm
######################### START NWCHEM INPUT DECK - NWJOB 783500 ########################
#
# queue_nwchem_JobId: 62d5a89be89313a090d38455
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-162723.nw
#nwchem_output tifany-162723.out00
#nwchem_done tifany-162723.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-162723-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 162723 ########################
#
# NWChemJobId: 62ce5c6972bf897739f61d6f
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Jul 12 22:47:16 2022
# - adding tag homolumoresubmitjob:63045:homolumoresubmitjob osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['PICRIC ACID', '2,4,6-Trinitrophenol', 'Trinitrophenol', '88-89-1', 'Acide picrique', 'Carbazotic acid', 'Picronitric acid', 'Melinite', 'Phenol trinitrate', 'Picral', 'Nitroxanthic acid', 'Pikrinsaeure', 'Phenol, 2,4,6-trinitro-'
#
# - queue_number = 162723
# - mformula = C6H3N3O7
# - name = /srv/arrows/Projects/Work/homolumo-63045.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O
# - csmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O
# - InChI = InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
# - InChIKey = OXNIZHLAWKMVMX-UHFFFAOYSA-N
# - pubchem_cid = 6954
# - pubchem_smiles = C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
# - pubchem_iupac = 2,4,6-trinitrophenol
# - pubchem_synonym0 = PICRIC ACID
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O H O
#
#
#
# | | | | |
# | | | | |
# | | | | |
# | | | | |
# |
# |
# N __ N
# _ __ _/ \_ _ __
# _/ _ \_ __/ __ \__ _/ __ \_
# __/ _/ \_ _/ __/ \__ _/ \_ \_
# __/ \_ _/ __/ \_ _/ \_
# O \_/ _/ \___/ O
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# |_ __ _
# _/ \_ \__ _/ \_
# _/ \__ \__ _/ \_
# _/ \__ \_ __/ \_
# __/ \_ _/ \__
# O \__/ H
# |
# |
# |
# | |
# | |
# | |
# | |
#
#
# H N
# _ _
# _/ \_
# __/ _/ \_ \__
# _/ \_
# O / \ O
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe formula=C6H3N3O7 charge=0 mult=1"
#
#vtag= homolumoresubmitjob:63045:homolumoresubmitjob osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O:osmiles
echo
start dft-pbe-162723
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.750767 1.288396 -0.071391
C 0.640314 1.411068 -0.033128
C 1.464677 0.299312 0.020541
C 0.881797 -0.965796 0.040193
C -0.534540 -1.153599 0.026362
C -1.319038 0.029300 -0.019426
N -2.798068 -0.057086 -0.012966
O -3.397422 0.728096 -0.752393
O -3.306314 -0.879320 0.747823
O -1.106303 -2.343150 0.017989
N 1.771990 -2.121713 0.072245
O 2.982366 -1.944871 0.111109
O 1.240050 -3.267908 0.057289
N 1.246500 2.759676 -0.060617
O 0.473259 3.721245 -0.101427
O 2.478845 2.824515 -0.040975
H -1.380025 2.174187 -0.138617
H 2.547128 0.406140 0.039971
H -0.336933 -2.999835 0.024087
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.576000 2.126000 1.576000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-162723.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
58
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-162723.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
59
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 162723 ########################
# queue_name: nwchem :queue_name
# label:tifany-162723.nw curdir=raspberry:/Projects/ForTifany/tifany-162723 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-162723:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 783500 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = node351.local
program = /scratch/nwchem
date = Sun Jul 24 22:28:36 2022
compiled = Thu_Jul_14_23:58:04_2022
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4026-g569e87ce0e
ga revision = 5.8.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-162723-perm/tifany-162723.nw
prefix = dft-pbe-162723.
data base = /people/bylaska/Work/SNWC/tifany-162723-perm/dft-pbe-162723.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-162723-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-162723-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe formula=C6H3N3O7 charge=0 mult=1
-----------------------------------------------------------
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 C 6.0000 -0.74717760 1.29005485 -0.07147980
2 C 6.0000 0.64390340 1.41272685 -0.03321680
3 C 6.0000 1.46826640 0.30097085 0.02045220
4 C 6.0000 0.88538640 -0.96413715 0.04010420
5 C 6.0000 -0.53095060 -1.15194015 0.02627320
6 C 6.0000 -1.31544860 0.03095885 -0.01951480
7 N 7.0000 -2.79447860 -0.05542715 -0.01305480
8 O 8.0000 -3.39383260 0.72975485 -0.75248180
9 O 8.0000 -3.30272460 -0.87766115 0.74773420
10 O 8.0000 -1.10271360 -2.34149115 0.01790020
11 N 7.0000 1.77557940 -2.12005415 0.07215620
12 O 8.0000 2.98595540 -1.94321215 0.11102020
13 O 8.0000 1.24363940 -3.26624915 0.05720020
14 N 7.0000 1.25008940 2.76133485 -0.06070580
15 O 8.0000 0.47684840 3.72290385 -0.10151580
16 O 8.0000 2.48243440 2.82617385 -0.04106380
17 H 1.0000 -1.37643560 2.17584585 -0.13870580
18 H 1.0000 2.55071740 0.40779885 0.03988220
19 H 1.0000 -0.33334360 -2.99817615 0.02399820
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1102.2486545891
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
19
geometry
C -0.74717760 1.29005485 -0.07147980
C 0.64390340 1.41272685 -0.03321680
C 1.46826640 0.30097085 0.02045220
C 0.88538640 -0.96413715 0.04010420
C -0.53095060 -1.15194015 0.02627320
C -1.31544860 0.03095885 -0.01951480
N -2.79447860 -0.05542715 -0.01305480
O -3.39383260 0.72975485 -0.75248180
O -3.30272460 -0.87766115 0.74773420
O -1.10271360 -2.34149115 0.01790020
N 1.77557940 -2.12005415 0.07215620
O 2.98595540 -1.94321215 0.11102020
O 1.24363940 -3.26624915 0.05720020
N 1.25008940 2.76133485 -0.06070580
O 0.47684840 3.72290385 -0.10151580
O 2.48243440 2.82617385 -0.04106380
H -1.37643560 2.17584585 -0.13870580
H 2.55071740 0.40779885 0.03988220
H -0.33334360 -2.99817615 0.02399820
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.63995 | 1.39700
3 C | 2 C | 2.61743 | 1.38508
4 C | 3 C | 2.63251 | 1.39307
5 C | 4 C | 2.70004 | 1.42880
6 C | 1 C | 2.61231 | 1.38237
6 C | 5 C | 2.68367 | 1.42014
7 N | 6 C | 2.79975 | 1.48156
8 O | 7 N | 2.33172 | 1.23389
9 O | 7 N | 2.32458 | 1.23011
10 O | 5 C | 2.49416 | 1.31985
11 N | 4 C | 2.75772 | 1.45932
12 O | 11 N | 2.31273 | 1.22384
13 O | 11 N | 2.38805 | 1.26370
14 N | 2 C | 2.79460 | 1.47884
15 O | 14 N | 2.33301 | 1.23458
16 O | 14 N | 2.33231 | 1.23421
17 H | 1 C | 2.05721 | 1.08863
18 H | 3 C | 2.05580 | 1.08788
19 H | 10 O | 1.91152 | 1.01153
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 119.23
2 C | 1 C | 17 H | 120.39
6 C | 1 C | 17 H | 120.39
1 C | 2 C | 3 C | 121.55
1 C | 2 C | 14 N | 119.19
3 C | 2 C | 14 N | 119.26
2 C | 3 C | 4 C | 118.72
2 C | 3 C | 18 H | 120.94
4 C | 3 C | 18 H | 120.35
3 C | 4 C | 5 C | 122.28
3 C | 4 C | 11 N | 117.67
5 C | 4 C | 11 N | 120.05
4 C | 5 C | 6 C | 116.00
4 C | 5 C | 10 O | 123.23
6 C | 5 C | 10 O | 120.74
1 C | 6 C | 5 C | 122.19
1 C | 6 C | 7 N | 117.62
5 C | 6 C | 7 N | 120.18
6 C | 7 N | 8 O | 116.44
6 C | 7 N | 9 O | 117.01
8 O | 7 N | 9 O | 126.53
5 C | 10 O | 19 H | 104.81
4 C | 11 N | 12 O | 119.31
4 C | 11 N | 13 O | 117.48
12 O | 11 N | 13 O | 123.21
2 C | 14 N | 15 O | 117.01
2 C | 14 N | 16 O | 117.19
15 O | 14 N | 16 O | 125.80
------------------------------------------------------------------------------
number of included internuclear angles: 28
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
pbe96 is a nonlocal functional; adding pw91lda local functional.
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe formula=C6H3N3O7 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.41196094 2.43785018 -0.13507724 1.635
2 1.21680098 2.66966665 -0.06277065 1.635
3 2.77462117 0.56875244 0.03864905 1.635
4 1.67313768 -1.82195502 0.07578595 1.635
5 -1.00335115 -2.17685123 0.04964915 1.635
6 -2.48583741 0.05850375 -0.03687763 1.635
7 -5.28079884 -0.10474212 -0.02467000 2.126
8 -6.41341367 1.37903671 -1.42198442 1.576
9 -6.24124452 -1.65853908 1.41301275 1.576
10 -2.08382655 -4.42477667 0.03382647 1.576
11 3.35535853 -4.00632142 0.13635544 2.126
12 5.64263751 -3.67213849 0.20979775 1.576
13 2.35013769 -6.17231590 0.10809270 1.576
14 2.36232642 5.21816624 -0.11471733 2.126
15 0.90111281 7.03526816 -0.19183705 1.576
16 4.69112079 5.34069418 -0.07759933 1.576
17 -2.60108613 4.11175246 -0.26211596 1.172
18 4.82015695 0.77062809 0.07536643 1.172
19 -0.62992807 -5.66573138 0.04535002 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 32, 0 ) 0
2 ( 21, 0 ) 0
3 ( 37, 0 ) 0
4 ( 19, 0 ) 0
5 ( 31, 0 ) 0
6 ( 22, 0 ) 0
7 ( 62, 0 ) 0
8 ( 64, 0 ) 0
9 ( 62, 0 ) 0
10 ( 66, 0 ) 0
11 ( 59, 0 ) 0
12 ( 59, 0 ) 0
13 ( 53, 0 ) 0
14 ( 66, 0 ) 0
15 ( 62, 0 ) 0
16 ( 61, 0 ) 0
17 ( 58, 0 ) 0
18 ( 53, 0 ) 0
19 ( 38, 0 ) 0
number of -cosmo- surface points = 925
molecular surface = 208.200 angstrom**2
molecular volume = 120.576 angstrom**3
G(cav/disp) = 1.901 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 7.000 2.126
8 8.000 1.576
9 8.000 1.576
10 8.000 1.576
11 7.000 2.126
12 8.000 1.576
13 8.000 1.576
14 7.000 2.126
15 8.000 1.576
16 8.000 1.576
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 462
number of shells: 194
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
N 0.65 49 17.0 434
O 0.60 49 18.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 919
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 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.83291E-07
Largest S eigenvalue : 5.97670E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
6.83D-07 1.13D-06 1.29D-06 1.57D-06 5.67D-06 5.98D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -913.88256579
Non-variational initial energy
------------------------------
Total energy = -922.065405
1-e energy = -3444.810155
2-e energy = 1420.496095
HOMO = -0.266804
LUMO = -0.092840
Time after variat. SCF: 9.7
Time prior to 1st pass: 9.7
Grid integrated density: 115.993041448067
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244350
Stack Space remaining (MW): 62.26 62256236
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -918.5835096612 -2.02D+03 1.87D+01 1.00D+01 18.4
Grid integrated density: 116.000302497279
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -909.1418170246 9.44D+00 8.41D-01 8.65D+01 28.2
Grid integrated density: 116.000305804752
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -914.5746141052 -5.43D+00 5.17D-01 2.54D+01 37.9
Grid integrated density: 116.000299762910
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -916.1660343605 -1.59D+00 3.05D-01 1.55D+01 47.7
Grid integrated density: 116.000297272139
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -916.4361869640 -2.70D-01 3.79D-01 1.34D+01 57.3
Grid integrated density: 116.000293493890
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -916.6415445518 -2.05D-01 2.16D-01 1.25D+01 67.1
Grid integrated density: 116.000289423459
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -916.8083293476 -1.67D-01 1.18D-01 1.12D+01 77.1
Grid integrated density: 116.000288044595
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -916.8823145635 -7.40D-02 1.75D-02 1.07D+01 86.9
Grid integrated density: 116.000287663070
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 9 -916.9149824118 -3.27D-02 2.89D-02 1.06D+01 96.7
Grid integrated density: 116.000271825286
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -916.9368228726 -2.18D-02 1.89D+01 1.05D+01 106.8
d= 0,ls=0.5,diis 11 -916.3759208760 5.61D-01 4.67D-03 2.34D+01 115.4
d= 0,ls=0.5,diis 12 -919.5946952642 -3.22D+00 2.89D-03 4.36D+00 123.9
d= 0,ls=0.5,diis 13 -920.2299879749 -6.35D-01 1.65D-03 3.19D-01 132.3
d= 0,ls=0.5,diis 14 -920.3028344115 -7.28D-02 7.07D-04 2.41D-01 140.5
d= 0,ls=0.5,diis 15 -920.3316327268 -2.88D-02 4.52D-04 9.16D-02 149.0
d= 0,ls=0.5,diis 16 -920.3437863056 -1.22D-02 3.45D-04 3.79D-02 157.5
d= 0,ls=0.5,diis 17 -920.3500721840 -6.29D-03 2.26D-04 1.14D-02 166.1
d= 0,ls=0.5,diis 18 -920.3526648581 -2.59D-03 1.42D-04 4.29D-03 174.4
d= 0,ls=0.5,diis 19 -920.3539696684 -1.30D-03 8.97D-05 1.33D-03 182.8
d= 0,ls=0.5,diis 20 -920.3546160961 -6.46D-04 6.28D-05 6.00D-04 191.5
d= 0,ls=0.5,diis 21 -920.3549716057 -3.56D-04 4.57D-05 3.37D-04 199.9
d= 0,ls=0.5,diis 22 -920.3551768717 -2.05D-04 3.40D-05 1.92D-04 208.5
d= 0,ls=0.5,diis 23 -920.3552957481 -1.19D-04 2.54D-05 1.31D-04 217.2
d= 0,ls=0.5,diis 24 -920.3553662811 -7.05D-05 1.92D-05 8.55D-05 225.4
d= 0,ls=0.5,diis 25 -920.3554089077 -4.26D-05 1.55D-05 4.96D-05 234.0
d= 0,ls=0.5,diis 26 -920.3554345803 -2.57D-05 1.16D-05 2.64D-05 242.8
d= 0,ls=0.5,diis 27 -920.3554495701 -1.50D-05 8.77D-06 1.49D-05 251.4
d= 0,ls=0.5,diis 28 -920.3554584489 -8.88D-06 6.80D-06 8.58D-06 260.0
d= 0,ls=0.5,diis 29 -920.3554637185 -5.27D-06 5.24D-06 5.43D-06 268.5
d= 0,ls=0.5,diis 30 -920.3554668755 -3.16D-06 4.06D-06 3.30D-06 277.1
d= 0,ls=0.5,diis 31 -920.3554687611 -1.89D-06 3.12D-06 2.13D-06 285.6
d= 0,ls=0.5,diis 32 -920.3554698974 -1.14D-06 2.42D-06 1.39D-06 294.1
d= 0,ls=0.5,diis 33 -920.3554705984 -7.01D-07 1.92D-06 8.18D-07 302.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240614
Stack Space remaining (MW): 62.26 62256236
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -920.3777821775 -2.23D-02 1.18D-03 2.04D-02 320.2
d= 0,ls=0.5,diis 2 -920.3824153058 -4.63D-03 5.39D-04 7.42D-03 329.5
d= 0,ls=0.5,diis 3 -920.3836297731 -1.21D-03 2.52D-04 1.16D-03 338.7
d= 0,ls=0.5,diis 4 -920.3839506907 -3.21D-04 9.91D-05 3.38D-04 347.9
d= 0,ls=0.5,diis 5 -920.3840869753 -1.36D-04 4.55D-05 1.23D-04 357.2
d= 0,ls=0.5,diis 6 -920.3841515250 -6.45D-05 2.68D-05 6.09D-05 366.2
d= 0,ls=0.5,diis 7 -920.3841851245 -3.36D-05 1.82D-05 3.36D-05 375.4
d= 0,ls=0.5,diis 8 -920.3842041405 -1.90D-05 1.29D-05 1.80D-05 384.7
d= 0,ls=0.5,diis 9 -920.3842147032 -1.06D-05 9.10D-06 1.17D-05 393.6
d= 0,ls=0.5,diis 10 -920.3842206379 -5.93D-06 6.42D-06 1.02D-05 402.7
d= 0,ls=0.5,diis 11 -920.3842245133 -3.88D-06 4.86D-06 7.10D-06 411.9
d= 0,ls=0.5,diis 12 -920.3842271857 -2.67D-06 3.52D-06 3.72D-06 421.0
d= 0,ls=0.5,diis 13 -920.3842285775 -1.39D-06 2.64D-06 3.35D-06 430.3
d= 0,ls=0.5,diis 14 -920.3842295456 -9.68D-07 2.07D-06 2.45D-06 439.5
Total DFT energy = -920.384230148948
One electron energy = -3442.144603069333
Coulomb energy = 1535.696236430630
Exchange-Corr. energy = -113.365930242519
Nuclear repulsion energy = 1102.248654589066
COSMO energy = -2.818587856792
Numeric. integr. density = 116.000004220293
Total iterative time = 438.6s
COSMO solvation results
-----------------------
gas phase energy = -920.355471026161
sol phase energy = -920.384230148948
(electrostatic) solvation energy = 0.028759122786 ( 18.05 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.882110D+01
MO Center= 1.2D+00, -3.3D+00, 5.7D-02, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.551698 13 O s 326 0.468755 13 O s
284 -0.027675 11 N s 338 0.025333 13 O s
Vector 2 Occ=2.000000D+00 E=-1.882055D+01
MO Center= -1.1D+00, -2.3D+00, 1.8D-02, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.551735 10 O s 245 0.468675 10 O s
120 -0.030410 5 C py 253 -0.029562 10 O s
64 -0.028581 3 C s 10 -0.028013 1 C s
145 0.025792 6 C s
Vector 3 Occ=2.000000D+00 E=-1.881871D+01
MO Center= 3.0D+00, -1.9D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551732 12 O s 299 0.468811 12 O s
284 -0.034807 11 N s 311 0.028642 12 O s
Vector 4 Occ=2.000000D+00 E=-1.881425D+01
MO Center= -3.3D+00, -8.8D-01, 7.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551720 9 O s 218 0.468843 9 O s
176 -0.031077 7 N s 230 0.027754 9 O s
Vector 5 Occ=2.000000D+00 E=-1.881335D+01
MO Center= -3.4D+00, 7.3D-01, -7.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.551722 8 O s 191 0.468845 8 O s
176 -0.030929 7 N s 203 0.028500 8 O s
Vector 6 Occ=2.000000D+00 E=-1.880716D+01
MO Center= 4.8D-01, 3.7D+00, -1.0D-01, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.551172 15 O s 380 0.468342 15 O s
392 0.030385 15 O s 365 -0.029615 14 N s
406 -0.025033 16 O s
Vector 7 Occ=2.000000D+00 E=-1.880697D+01
MO Center= 2.5D+00, 2.8D+00, -4.1D-02, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.551172 16 O s 407 0.468345 16 O s
365 -0.032400 14 N s 419 0.030223 16 O s
379 0.025036 15 O s
Vector 8 Occ=2.000000D+00 E=-1.424580D+01
MO Center= 1.8D+00, -2.1D+00, 7.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.557952 11 N s 272 0.464544 11 N s
Vector 9 Occ=2.000000D+00 E=-1.424050D+01
MO Center= -2.8D+00, -5.5D-02, -1.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.557945 7 N s 164 0.464554 7 N s
Vector 10 Occ=2.000000D+00 E=-1.423470D+01
MO Center= 1.3D+00, 2.8D+00, -6.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.557950 14 N s 353 0.464540 14 N s
Vector 11 Occ=2.000000D+00 E=-1.002313D+01
MO Center= -5.3D-01, -1.2D+00, 2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.563421 5 C s 110 0.461697 5 C s
114 0.028773 5 C s 118 -0.027144 5 C s
Vector 12 Occ=2.000000D+00 E=-9.984351D+00
MO Center= 8.9D-01, -9.6D-01, 4.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.563326 4 C s 83 0.461822 4 C s
87 0.028236 4 C s 91 -0.027808 4 C s
Vector 13 Occ=2.000000D+00 E=-9.979657D+00
MO Center= -1.3D+00, 3.1D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563304 6 C s 137 0.461810 6 C s
141 0.028210 6 C s
Vector 14 Occ=2.000000D+00 E=-9.973202D+00
MO Center= 6.4D-01, 1.4D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563278 2 C s 29 0.461816 2 C s
33 0.028331 2 C s
Vector 15 Occ=2.000000D+00 E=-9.950074D+00
MO Center= -7.5D-01, 1.3D+00, -7.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563202 1 C s 2 0.461757 1 C s
6 0.028844 1 C s
Vector 16 Occ=2.000000D+00 E=-9.949206D+00
MO Center= 1.5D+00, 3.0D-01, 2.0D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.563206 3 C s 56 0.461730 3 C s
60 0.029202 3 C s 64 -0.027938 3 C s
Vector 17 Occ=2.000000D+00 E=-1.169643D+00
MO Center= 2.0D+00, -2.3D+00, 7.9D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.401222 11 N s 303 0.281153 12 O s
330 0.242998 13 O s 284 0.218564 11 N s
307 0.204764 12 O s 334 0.184590 13 O s
280 0.152516 11 N s 272 -0.142261 11 N s
338 -0.113643 13 O s 299 -0.099231 12 O s
Vector 18 Occ=2.000000D+00 E=-1.166775D+00
MO Center= -3.0D+00, -8.4D-02, 2.5D-03, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.405588 7 N s 222 0.267199 9 O s
195 0.259986 8 O s 176 0.204058 7 N s
226 0.192696 9 O s 199 0.187940 8 O s
172 0.161676 7 N s 164 -0.143712 7 N s
150 0.102612 6 C px 203 -0.098123 8 O s
Vector 19 Occ=2.000000D+00 E=-1.159922D+00
MO Center= 1.4D+00, 3.0D+00, -6.6D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.405709 14 N s 384 0.263867 15 O s
411 0.263840 16 O s 365 0.201458 14 N s
388 0.191228 15 O s 415 0.191333 16 O s
361 0.151637 14 N s 353 -0.143752 14 N s
392 -0.099681 15 O s 419 -0.098017 16 O s
Vector 20 Occ=2.000000D+00 E=-1.034286D+00
MO Center= -5.2D-01, -2.1D+00, 2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.455097 10 O s 253 0.389141 10 O s
114 0.191959 5 C s 245 -0.159210 10 O s
120 0.138397 5 C py 303 -0.136223 12 O s
307 -0.121691 12 O s 64 0.111802 3 C s
145 -0.112333 6 C s 93 -0.109654 4 C py
Vector 21 Occ=2.000000D+00 E=-1.006483D+00
MO Center= -2.7D+00, -2.6D-01, -8.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.346271 8 O s 222 -0.341625 9 O s
199 0.277788 8 O s 226 -0.273015 9 O s
170 0.149548 7 N py 171 -0.139063 7 N pz
191 -0.119842 8 O s 218 0.118189 9 O s
230 0.115449 9 O s 203 -0.112261 8 O s
Vector 22 Occ=2.000000D+00 E=-1.001636D+00
MO Center= 1.1D+00, -2.3D+00, 6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.344681 13 O s 303 -0.296863 12 O s
334 0.298152 13 O s 307 -0.250531 12 O s
249 -0.190743 10 O s 253 -0.163825 10 O s
277 -0.146073 11 N px 326 -0.119757 13 O s
278 -0.115499 11 N py 338 -0.108857 13 O s
Vector 23 Occ=2.000000D+00 E=-9.992027D-01
MO Center= 1.4D+00, 3.1D+00, -6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.357752 15 O s 411 -0.357767 16 O s
388 0.301604 15 O s 415 -0.301708 16 O s
358 -0.194203 14 N px 354 -0.135352 14 N px
380 -0.124190 15 O s 407 0.124200 16 O s
392 -0.111375 15 O s 419 0.110986 16 O s
Vector 24 Occ=2.000000D+00 E=-8.544826D-01
MO Center= 1.4D-01, 1.6D-01, -6.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.216137 2 C s 87 0.209824 4 C s
60 0.199162 3 C s 141 0.198994 6 C s
6 0.194946 1 C s 284 -0.137328 11 N s
114 0.135707 5 C s 91 0.128180 4 C s
176 -0.127559 7 N s 145 0.123518 6 C s
Vector 25 Occ=2.000000D+00 E=-7.922480D-01
MO Center= 6.0D-02, -6.4D-01, 1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.271505 4 C s 284 -0.239508 11 N s
141 -0.233117 6 C s 176 0.189764 7 N s
6 -0.166097 1 C s 91 0.160650 4 C s
280 0.153898 11 N s 145 -0.128506 6 C s
60 0.125347 3 C s 330 -0.120324 13 O s
Vector 26 Occ=2.000000D+00 E=-7.781805D-01
MO Center= 1.3D-01, 7.9D-01, -2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.287564 2 C s 365 -0.235559 14 N s
141 -0.196305 6 C s 176 0.161013 7 N s
361 0.142542 14 N s 37 0.141724 2 C s
114 -0.140213 5 C s 359 -0.129454 14 N py
145 -0.124568 6 C s 411 -0.116840 16 O s
Vector 27 Occ=2.000000D+00 E=-6.926248D-01
MO Center= 1.9D-01, -6.7D-02, 3.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188734 11 N s 276 0.184491 11 N s
172 0.151862 7 N s 361 0.152140 14 N s
168 0.148363 7 N s 357 0.144928 14 N s
330 -0.134683 13 O s 334 -0.134662 13 O s
114 -0.131380 5 C s 307 -0.130001 12 O s
Vector 28 Occ=2.000000D+00 E=-6.721307D-01
MO Center= -2.8D-01, 3.9D-01, -7.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.312921 1 C s 60 -0.239799 3 C s
10 0.207502 1 C s 172 -0.158925 7 N s
168 -0.151220 7 N s 64 -0.139752 3 C s
226 0.127941 9 O s 34 -0.124179 2 C px
222 0.122963 9 O s 280 0.120443 11 N s
Vector 29 Occ=2.000000D+00 E=-6.656066D-01
MO Center= 4.8D-03, 6.7D-02, -1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.298752 5 C s 118 0.215694 5 C s
60 -0.197026 3 C s 361 0.181386 14 N s
64 -0.171998 3 C s 357 0.169366 14 N s
249 -0.129521 10 O s 388 -0.125794 15 O s
384 -0.123007 15 O s 6 -0.120744 1 C s
Vector 30 Occ=2.000000D+00 E=-5.953114D-01
MO Center= 5.2D-01, -1.4D+00, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.214795 11 N s 91 0.210736 4 C s
280 -0.197954 11 N s 307 0.191374 12 O s
334 0.188705 13 O s 303 0.187167 12 O s
87 0.156593 4 C s 115 0.151261 5 C px
330 0.151338 13 O s 251 -0.141421 10 O py
Vector 31 Occ=2.000000D+00 E=-5.649461D-01
MO Center= -1.1D+00, 3.8D-01, 1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.227546 7 N s 226 -0.223195 9 O s
199 -0.205814 8 O s 222 -0.198852 9 O s
172 0.188234 7 N s 195 -0.185164 8 O s
141 -0.163689 6 C s 415 0.158246 16 O s
357 -0.156501 14 N s 411 0.143580 16 O s
Vector 32 Occ=2.000000D+00 E=-5.448190D-01
MO Center= 7.6D-01, 2.2D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 0.183459 16 O s 334 0.163879 13 O s
388 0.163633 15 O s 411 0.162109 16 O s
307 0.152707 12 O s 357 -0.151605 14 N s
330 0.143899 13 O s 384 0.139965 15 O s
303 0.129330 12 O s 276 -0.116394 11 N s
Vector 33 Occ=2.000000D+00 E=-5.319586D-01
MO Center= -3.7D-01, -6.8D-02, 3.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.159363 15 O s 334 0.158208 13 O s
330 0.145504 13 O s 384 -0.145719 15 O s
226 -0.129009 9 O s 251 0.117253 10 O py
115 -0.116007 5 C px 88 0.115360 4 C px
222 -0.109967 9 O s 34 -0.109400 2 C px
Vector 34 Occ=2.000000D+00 E=-5.261259D-01
MO Center= -1.1D+00, -6.4D-01, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.193087 10 O py 116 -0.156255 5 C py
170 0.150882 7 N py 247 0.132465 10 O py
255 0.132782 10 O py 171 0.123268 7 N pz
10 0.117164 1 C s 112 -0.104847 5 C py
166 0.098410 7 N py 119 0.096502 5 C px
Vector 35 Occ=2.000000D+00 E=-5.186450D-01
MO Center= 1.8D+00, -2.1D+00, 7.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.336321 11 N pz 275 0.217830 11 N pz
283 0.206452 11 N pz 306 0.177459 12 O pz
333 0.162932 13 O pz 310 0.128936 12 O pz
337 0.122622 13 O pz 302 0.118589 12 O pz
329 0.109257 13 O pz 90 0.093876 4 C pz
Vector 36 Occ=2.000000D+00 E=-5.107721D-01
MO Center= -6.7D-01, 1.7D-01, 2.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.149140 7 N px 224 -0.130914 9 O py
171 -0.129691 7 N pz 307 0.122422 12 O s
360 -0.121713 14 N pz 198 -0.112610 8 O pz
226 0.107492 9 O s 334 -0.106879 13 O s
142 -0.105256 6 C px 165 0.098454 7 N px
Vector 37 Occ=2.000000D+00 E=-5.089267D-01
MO Center= 1.1D+00, 2.4D+00, -6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.317080 14 N pz 356 0.205555 14 N pz
364 0.195215 14 N pz 387 0.164013 15 O pz
414 0.162195 16 O pz 391 0.120359 15 O pz
418 0.119196 16 O pz 383 0.109867 15 O pz
410 0.108615 16 O pz 36 0.080037 2 C pz
Vector 38 Occ=2.000000D+00 E=-5.075441D-01
MO Center= 1.3D+00, 4.7D-02, 6.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.202473 12 O s 277 -0.169618 11 N px
415 -0.164499 16 O s 303 0.161523 12 O s
304 0.149270 12 O px 411 -0.138273 16 O s
62 0.135123 3 C py 87 -0.124886 4 C s
89 -0.124728 4 C py 358 0.118674 14 N px
Vector 39 Occ=2.000000D+00 E=-5.007877D-01
MO Center= -2.4D+00, 2.8D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.249027 8 O s 171 0.226132 7 N pz
195 0.200238 8 O s 226 -0.193116 9 O s
197 0.158996 8 O py 222 -0.150543 9 O s
167 0.147526 7 N pz 224 0.127762 9 O py
175 0.120691 7 N pz 223 0.118576 9 O px
Vector 40 Occ=2.000000D+00 E=-4.914276D-01
MO Center= 9.8D-01, -5.8D-01, 6.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -0.176036 13 O s 307 0.168312 12 O s
304 0.147717 12 O px 332 0.145612 13 O py
415 0.135309 16 O s 330 -0.128505 13 O s
278 -0.125647 11 N py 358 -0.125058 14 N px
277 -0.121133 11 N px 33 -0.120292 2 C s
Vector 41 Occ=2.000000D+00 E=-4.878181D-01
MO Center= -4.5D-01, 1.5D+00, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 0.185195 16 O s 388 -0.182486 15 O s
170 0.168383 7 N py 358 -0.145151 14 N px
226 0.141797 9 O s 412 0.142434 16 O px
411 0.135831 16 O s 384 -0.131763 15 O s
386 -0.124587 15 O py 199 -0.119491 8 O s
Vector 42 Occ=2.000000D+00 E=-4.690389D-01
MO Center= 1.4D-01, 2.5D-01, -1.3D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -0.138368 15 O s 253 -0.135392 10 O s
62 0.127151 3 C py 250 0.120288 10 O px
170 -0.112821 7 N py 147 0.110979 6 C py
307 -0.102985 12 O s 7 -0.099441 1 C px
249 -0.099490 10 O s 34 0.095667 2 C px
Vector 43 Occ=2.000000D+00 E=-4.268958D-01
MO Center= 9.2D-02, 3.5D-01, -8.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188367 1 C py 143 -0.180155 6 C py
61 0.156985 3 C px 4 0.133057 1 C py
444 0.132331 18 H s 139 -0.127631 6 C py
114 0.113612 5 C s 57 0.111244 3 C px
251 -0.108285 10 O py 116 0.103982 5 C py
Vector 44 Occ=2.000000D+00 E=-4.165835D-01
MO Center= -5.8D-01, -1.2D+00, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.250720 10 O pz 117 0.236286 5 C pz
256 0.214287 10 O pz 248 0.170040 10 O pz
113 0.150065 5 C pz 144 0.121811 6 C pz
121 0.113118 5 C pz 90 0.109349 4 C pz
125 0.096470 5 C pz 152 -0.083343 6 C pz
Vector 45 Occ=2.000000D+00 E=-3.984567D-01
MO Center= -3.3D-01, -8.7D-03, -2.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.211597 10 O px 254 0.164834 10 O px
253 -0.158619 10 O s 7 0.154324 1 C px
34 -0.151475 2 C px 434 -0.151333 17 H s
246 0.146957 10 O px 8 -0.124803 1 C py
62 -0.125150 3 C py 433 -0.114465 17 H s
Vector 46 Occ=2.000000D+00 E=-3.725085D-01
MO Center= -6.8D-03, -9.5D-01, 1.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.213405 10 O px 253 -0.177234 10 O s
254 0.172064 10 O px 61 -0.166720 3 C px
119 -0.150161 5 C px 246 0.148374 10 O px
115 -0.143990 5 C px 444 -0.123967 18 H s
249 -0.117370 10 O s 57 -0.115236 3 C px
Vector 47 Occ=2.000000D+00 E=-3.537279D-01
MO Center= 6.4D-03, -8.7D-02, -8.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.229438 10 O pz 256 0.199961 10 O pz
36 -0.194948 2 C pz 63 -0.166402 3 C pz
9 -0.164823 1 C pz 248 0.155761 10 O pz
40 -0.124251 2 C pz 32 -0.122719 2 C pz
59 -0.104940 3 C pz 67 -0.104348 3 C pz
Vector 48 Occ=2.000000D+00 E=-3.191484D-01
MO Center= 1.9D+00, -2.5D+00, 7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.333147 13 O pz 306 -0.298692 12 O pz
337 0.297341 13 O pz 310 -0.260090 12 O pz
329 0.227700 13 O pz 302 -0.203861 12 O pz
341 0.050172 13 O pz 252 -0.049715 10 O pz
256 -0.048153 10 O pz 44 0.047480 2 C pz
Vector 49 Occ=2.000000D+00 E=-3.157706D-01
MO Center= -2.3D+00, -5.0D-01, 9.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.200888 8 O py 225 -0.198377 9 O pz
198 0.195697 8 O pz 224 -0.196143 9 O py
201 0.181319 8 O py 228 -0.176834 9 O py
229 -0.171240 9 O pz 202 0.167985 8 O pz
193 0.137190 8 O py 221 -0.136132 9 O pz
Vector 50 Occ=2.000000D+00 E=-3.113514D-01
MO Center= 6.5D-01, 1.6D+00, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.247319 15 O pz 414 -0.240463 16 O pz
391 0.218420 15 O pz 418 -0.212075 16 O pz
383 0.169066 15 O pz 410 -0.164413 16 O pz
150 0.112021 6 C px 305 -0.110218 12 O py
196 -0.104047 8 O px 309 -0.101509 12 O py
Vector 51 Occ=2.000000D+00 E=-3.108335D-01
MO Center= 2.7D-01, 3.1D-01, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.177251 15 O pz 414 -0.175643 16 O pz
391 0.156012 15 O pz 418 -0.154473 16 O pz
305 0.148069 12 O py 284 -0.136818 11 N s
309 0.137336 12 O py 331 -0.121913 13 O px
383 0.121209 15 O pz 410 -0.120064 16 O pz
Vector 52 Occ=2.000000D+00 E=-3.023616D-01
MO Center= -8.9D-01, 3.6D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.176831 8 O px 200 0.168791 8 O px
144 -0.150106 6 C pz 90 0.145980 4 C pz
197 0.140170 8 O py 63 0.135085 3 C pz
192 0.121762 8 O px 201 0.119168 8 O py
148 -0.118560 6 C pz 414 -0.117048 16 O pz
Vector 53 Occ=2.000000D+00 E=-2.969096D-01
MO Center= 1.1D+00, 8.1D-01, 1.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.216116 12 O py 413 0.213079 16 O py
309 0.200519 12 O py 365 0.197867 14 N s
417 0.197486 16 O py 386 0.164391 15 O py
43 -0.154564 2 C py 301 0.150305 12 O py
409 0.148952 16 O py 284 -0.143669 11 N s
Vector 54 Occ=2.000000D+00 E=-2.914709D-01
MO Center= -9.1D-01, 8.6D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.232677 9 O px 227 0.210132 9 O px
150 -0.197581 6 C px 176 -0.186540 7 N s
196 0.168206 8 O px 219 0.162934 9 O px
386 0.156923 15 O py 43 -0.154121 2 C py
365 0.151703 14 N s 200 0.146040 8 O px
Vector 55 Occ=2.000000D+00 E=-2.891249D-01
MO Center= 1.1D+00, -2.1D+00, 8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.289256 13 O px 335 0.263199 13 O px
305 0.255426 12 O py 309 0.230472 12 O py
327 0.200600 13 O px 301 0.176138 12 O py
250 0.142938 10 O px 70 -0.124547 3 C py
254 0.118269 10 O px 97 0.111243 4 C py
Vector 56 Occ=2.000000D+00 E=-2.769771D-01
MO Center= 1.3D+00, 3.0D+00, -7.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 -0.303509 16 O py 417 -0.282309 16 O py
385 0.280658 15 O px 389 0.245546 15 O px
409 -0.209239 16 O py 381 0.196246 15 O px
390 0.147656 15 O py 386 0.139667 15 O py
382 0.093250 15 O py 366 -0.087763 14 N px
Vector 57 Occ=2.000000D+00 E=-2.753161D-01
MO Center= -1.4D+00, 2.4D-02, -5.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.192292 9 O px 227 0.186915 9 O px
196 -0.177625 8 O px 200 -0.175616 8 O px
90 0.170626 4 C pz 9 -0.150533 1 C pz
219 0.131028 9 O px 94 0.126726 4 C pz
192 -0.121183 8 O px 198 0.121199 8 O pz
Vector 58 Occ=2.000000D+00 E=-2.565968D-01
MO Center= -4.1D-01, -2.2D-01, -6.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.213323 10 O pz 36 0.204939 2 C pz
256 0.197952 10 O pz 144 -0.188650 6 C pz
40 0.163666 2 C pz 117 -0.144618 5 C pz
248 0.145079 10 O pz 148 -0.132891 6 C pz
32 0.129899 2 C pz 90 -0.125125 4 C pz
Vector 59 Occ=0.000000D+00 E=-1.615324D-01
MO Center= 1.2D+00, -1.3D+00, 4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.301989 11 N pz 279 0.287530 11 N pz
310 -0.228217 12 O pz 337 -0.222939 13 O pz
306 -0.213554 12 O pz 333 -0.209691 13 O pz
275 0.189207 11 N pz 63 -0.168918 3 C pz
67 -0.163585 3 C pz 302 -0.146644 12 O pz
Vector 60 Occ=0.000000D+00 E=-1.479838D-01
MO Center= 8.1D-01, 2.2D+00, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.330961 14 N pz 360 0.308443 14 N pz
418 -0.246371 16 O pz 391 -0.241691 15 O pz
414 -0.229806 16 O pz 387 -0.224375 15 O pz
356 0.203146 14 N pz 410 -0.157563 16 O pz
383 -0.153938 15 O pz 9 -0.145602 1 C pz
Vector 61 Occ=0.000000D+00 E=-1.469517D-01
MO Center= -2.1D+00, -4.5D-01, 5.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.243862 7 N pz 174 0.242356 7 N py
171 0.228718 7 N pz 170 0.212663 7 N py
229 -0.184391 9 O pz 202 -0.183348 8 O pz
198 -0.168247 8 O pz 225 -0.168755 9 O pz
201 -0.165845 8 O py 228 -0.166427 9 O py
Vector 62 Occ=0.000000D+00 E=-6.912598D-02
MO Center= -1.5D-01, -1.8D-01, 1.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.321386 6 C pz 152 0.297278 6 C pz
94 -0.272156 4 C pz 144 0.258236 6 C pz
67 0.253756 3 C pz 17 -0.232628 1 C pz
98 -0.231693 4 C pz 13 -0.227175 1 C pz
71 0.217366 3 C pz 90 -0.212212 4 C pz
Vector 63 Occ=0.000000D+00 E=-5.349106D-02
MO Center= 3.1D-01, 4.3D-01, -1.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.418254 2 C pz 40 0.351185 2 C pz
121 0.340051 5 C pz 176 -0.317230 7 N s
36 0.265072 2 C pz 17 -0.256713 1 C pz
117 0.250477 5 C pz 364 -0.240012 14 N pz
94 -0.220831 4 C pz 360 -0.210321 14 N pz
Vector 64 Occ=0.000000D+00 E=-1.603228D-02
MO Center= 2.9D-01, -2.7D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.942830 18 H s 69 -1.712214 3 C px
176 -1.522981 7 N s 436 1.489099 17 H s
150 -1.434693 6 C px 284 -1.369954 11 N s
16 -0.976705 1 C py 365 -0.970735 14 N s
96 0.951255 4 C px 97 -0.915272 4 C py
Vector 65 Occ=0.000000D+00 E=-1.169913D-02
MO Center= -1.8D-01, -9.7D-03, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.648435 7 N s 436 1.500972 17 H s
284 1.379218 11 N s 16 -1.014893 1 C py
446 0.914806 18 H s 149 -0.847053 6 C s
14 -0.827948 1 C s 124 -0.766239 5 C py
97 0.759983 4 C py 68 -0.718298 3 C s
Vector 66 Occ=0.000000D+00 E= 4.237843D-03
MO Center= 1.1D-01, 4.6D-01, -2.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 3.463594 17 H s 446 -2.864211 18 H s
69 2.651967 3 C px 15 2.594301 1 C px
16 -2.483867 1 C py 150 -2.390156 6 C px
124 -1.657754 5 C py 97 1.645775 4 C py
96 -1.560403 4 C px 123 1.220084 5 C px
Vector 67 Occ=0.000000D+00 E= 1.289217D-02
MO Center= 5.1D-02, -4.4D-01, -9.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.253589 2 C py 365 -2.584594 14 N s
42 1.784580 2 C px 124 -1.747861 5 C py
456 -1.746663 19 H s 16 -1.614850 1 C py
69 -1.606903 3 C px 446 1.522078 18 H s
150 1.470833 6 C px 151 1.400658 6 C py
Vector 68 Occ=0.000000D+00 E= 3.412435D-02
MO Center= -3.2D-01, 5.2D-02, -1.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.448612 6 C px 446 -2.534888 18 H s
176 2.321947 7 N s 43 1.920726 2 C py
456 1.672033 19 H s 42 1.612528 2 C px
285 -1.583461 11 N px 69 1.451628 3 C px
436 1.448603 17 H s 338 -1.406995 13 O s
Vector 69 Occ=0.000000D+00 E= 3.966127D-02
MO Center= 5.6D-01, -3.6D-01, -2.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.919427 4 C py 284 3.052716 11 N s
96 -2.535253 4 C px 436 -2.464558 17 H s
446 2.168467 18 H s 419 -1.964291 16 O s
366 1.605635 14 N px 365 1.554971 14 N s
150 -1.501947 6 C px 70 -1.451081 3 C py
Vector 70 Occ=0.000000D+00 E= 4.065103D-02
MO Center= 2.1D-02, 2.0D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.358104 5 C pz 17 1.129042 1 C pz
152 -1.071023 6 C pz 71 0.989366 3 C pz
178 -0.959000 7 N py 230 -0.921890 9 O s
203 0.894867 8 O s 98 -0.748252 4 C pz
16 -0.705433 1 C py 151 0.698008 6 C py
Vector 71 Occ=0.000000D+00 E= 5.018829D-02
MO Center= 2.8D-01, 9.8D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.510002 14 N s 436 2.888032 17 H s
43 -2.851053 2 C py 284 2.216649 11 N s
446 2.112715 18 H s 176 1.953824 7 N s
149 -1.944085 6 C s 68 -1.877337 3 C s
14 -1.844890 1 C s 41 -1.707536 2 C s
Vector 72 Occ=0.000000D+00 E= 5.863788D-02
MO Center= -2.1D-01, -2.4D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.705430 6 C px 176 1.686246 7 N s
230 -1.164717 9 O s 284 -1.030414 11 N s
71 -0.930161 3 C pz 17 -0.890560 1 C pz
96 0.868669 4 C px 15 -0.779241 1 C px
123 -0.699231 5 C px 97 -0.659834 4 C py
Vector 73 Occ=0.000000D+00 E= 6.746703D-02
MO Center= 2.2D-01, 3.6D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -3.744941 14 N s 284 3.644260 11 N s
43 2.980524 2 C py 97 2.372201 4 C py
456 2.038194 19 H s 436 2.004531 17 H s
446 1.893416 18 H s 16 -1.779946 1 C py
257 1.621848 10 O s 68 -1.544444 3 C s
Vector 74 Occ=0.000000D+00 E= 7.031472D-02
MO Center= -1.3D-01, 2.2D-02, 8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.890429 7 N s 150 3.250125 6 C px
96 2.816436 4 C px 123 -2.303221 5 C px
284 -2.308633 11 N s 69 -2.291017 3 C px
97 -1.762137 4 C py 446 1.327178 18 H s
203 -1.169948 8 O s 365 1.085563 14 N s
Vector 75 Occ=0.000000D+00 E= 7.169697D-02
MO Center= 2.1D-01, -3.5D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.403481 7 N s 150 3.763929 6 C px
69 -3.011683 3 C px 96 2.738124 4 C px
446 1.981302 18 H s 15 -1.892110 1 C px
123 -1.887056 5 C px 230 -1.778965 9 O s
284 -1.768745 11 N s 42 1.643073 2 C px
Vector 76 Occ=0.000000D+00 E= 7.868627D-02
MO Center= 1.0D-01, 1.4D-01, -2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.255831 11 N s 365 3.156481 14 N s
392 -1.934544 15 O s 311 -1.895927 12 O s
150 -1.728654 6 C px 446 -1.711132 18 H s
338 -1.499305 13 O s 15 1.446513 1 C px
257 1.362255 10 O s 16 -1.277083 1 C py
Vector 77 Occ=0.000000D+00 E= 8.139516D-02
MO Center= 1.0D-01, 3.1D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -1.914601 6 C px 176 -1.921274 7 N s
44 1.867246 2 C pz 124 1.446761 5 C py
125 -1.426454 5 C pz 16 1.028877 1 C py
284 0.992766 11 N s 257 0.912734 10 O s
436 -0.794929 17 H s 71 -0.772869 3 C pz
Vector 78 Occ=0.000000D+00 E= 8.278963D-02
MO Center= -1.9D-01, 1.1D-01, -5.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 2.721152 5 C px 284 -2.517908 11 N s
203 -2.451138 8 O s 97 -2.315707 4 C py
124 2.258091 5 C py 70 1.889987 3 C py
257 1.638272 10 O s 179 -1.375879 7 N pz
42 1.359371 2 C px 419 -1.222150 16 O s
Vector 79 Occ=0.000000D+00 E= 9.584678D-02
MO Center= -1.7D-02, 3.5D-03, -2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.240487 7 N s 436 5.257390 17 H s
16 -4.605531 1 C py 124 -3.707389 5 C py
284 -3.209384 11 N s 150 2.983706 6 C px
69 2.649324 3 C px 203 -2.519008 8 O s
15 2.216283 1 C px 365 2.147952 14 N s
Vector 80 Occ=0.000000D+00 E= 9.913005D-02
MO Center= 1.8D-01, 4.9D-01, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 7.551915 7 N s 365 -5.448405 14 N s
150 5.388037 6 C px 43 4.207815 2 C py
230 -3.869336 9 O s 446 -3.345003 18 H s
419 2.852779 16 O s 69 2.661067 3 C px
285 -2.481256 11 N px 42 2.234054 2 C px
Vector 81 Occ=0.000000D+00 E= 1.090370D-01
MO Center= -1.8D-01, -5.2D-02, -9.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.634322 4 C pz 125 -2.495940 5 C pz
284 -2.157756 11 N s 17 1.980243 1 C pz
44 -1.672718 2 C pz 43 -1.509140 2 C py
97 -1.495448 4 C py 365 1.347226 14 N s
71 -1.213997 3 C pz 392 -1.056321 15 O s
Vector 82 Occ=0.000000D+00 E= 1.100567D-01
MO Center= -2.1D-01, -5.1D-02, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.845518 4 C py 284 5.634017 11 N s
43 5.384836 2 C py 176 3.808951 7 N s
365 -3.759457 14 N s 70 -3.542568 3 C py
124 -3.177795 5 C py 150 2.989244 6 C px
203 -2.684567 8 O s 151 2.311859 6 C py
Vector 83 Occ=0.000000D+00 E= 1.139316D-01
MO Center= 1.4D-01, -8.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 7.507275 11 N s 124 -6.410515 5 C py
97 6.256165 4 C py 43 5.388788 2 C py
151 4.434119 6 C py 96 -3.953661 4 C px
16 -3.530435 1 C py 70 -3.239104 3 C py
311 -3.026115 12 O s 365 -2.894116 14 N s
Vector 84 Occ=0.000000D+00 E= 1.201835D-01
MO Center= 1.8D-03, -1.6D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 6.337430 11 N s 365 5.206814 14 N s
43 -4.658306 2 C py 16 4.380661 1 C py
176 4.291806 7 N s 69 3.400963 3 C px
152 -3.194626 6 C pz 230 -3.200338 9 O s
446 -2.995039 18 H s 436 -2.837771 17 H s
Vector 85 Occ=0.000000D+00 E= 1.232045D-01
MO Center= -3.5D-01, 9.5D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 6.818769 14 N s 16 6.701158 1 C py
43 -5.722288 2 C py 436 -5.585747 17 H s
152 5.545010 6 C pz 203 -3.874411 8 O s
17 -3.434794 1 C pz 69 3.420501 3 C px
446 -3.381231 18 H s 179 -3.258916 7 N pz
Vector 86 Occ=0.000000D+00 E= 1.276235D-01
MO Center= -1.2D-02, 1.8D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 12.150098 6 C px 123 -8.553944 5 C px
96 8.438634 4 C px 69 -7.302309 3 C px
176 6.645551 7 N s 42 6.435012 2 C px
15 -6.387376 1 C px 97 -3.807051 4 C py
284 -3.802326 11 N s 365 -3.598240 14 N s
Vector 87 Occ=0.000000D+00 E= 1.310335D-01
MO Center= 3.3D-02, -2.3D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.320051 14 N s 150 3.747703 6 C px
15 -3.509381 1 C px 446 -3.483598 18 H s
338 3.385529 13 O s 152 -3.156249 6 C pz
436 -2.983940 17 H s 98 -2.911318 4 C pz
125 2.821699 5 C pz 392 -2.580856 15 O s
Vector 88 Occ=0.000000D+00 E= 1.333003D-01
MO Center= 1.4D+00, 5.4D-01, -7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.632106 3 C px 446 -7.197297 18 H s
436 6.536458 17 H s 15 5.230439 1 C px
284 4.836825 11 N s 16 -4.646880 1 C py
311 -2.936415 12 O s 96 -2.798982 4 C px
124 -2.739571 5 C py 392 1.935373 15 O s
Vector 89 Occ=0.000000D+00 E= 1.421195D-01
MO Center= -3.3D-01, 6.1D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.339981 4 C px 285 -4.070379 11 N px
123 -3.880460 5 C px 311 3.587949 12 O s
338 -3.519845 13 O s 42 3.310870 2 C px
286 -2.953540 11 N py 16 -2.938148 1 C py
150 2.912359 6 C px 43 2.403065 2 C py
Vector 90 Occ=0.000000D+00 E= 1.439080D-01
MO Center= 5.9D-01, 6.8D-01, -4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 6.042200 14 N px 419 -5.306483 16 O s
15 4.782100 1 C px 150 -4.632216 6 C px
176 -4.264889 7 N s 42 -4.149744 2 C px
392 3.859409 15 O s 69 3.714834 3 C px
70 -3.350283 3 C py 446 -3.205494 18 H s
Vector 91 Occ=0.000000D+00 E= 1.527397D-01
MO Center= 2.3D-01, 5.2D-01, -3.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 10.448579 14 N s 176 7.027562 7 N s
150 6.257808 6 C px 43 -5.728235 2 C py
284 5.187494 11 N s 124 3.014162 5 C py
392 -2.753103 15 O s 123 -2.727008 5 C px
149 -2.441707 6 C s 15 -2.354795 1 C px
Vector 92 Occ=0.000000D+00 E= 1.535188D-01
MO Center= 5.2D-02, 2.8D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 5.608777 3 C pz 44 -5.541775 2 C pz
98 -5.562999 4 C pz 125 5.260563 5 C pz
17 5.218724 1 C pz 152 -4.713989 6 C pz
366 2.925570 14 N px 15 2.629840 1 C px
70 -2.342343 3 C py 419 -2.340668 16 O s
Vector 93 Occ=0.000000D+00 E= 1.625021D-01
MO Center= -1.3D-01, 1.5D-01, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 6.044949 11 N s 150 4.394086 6 C px
97 4.272875 4 C py 176 4.162967 7 N s
338 -3.736781 13 O s 365 -3.616542 14 N s
16 -3.299988 1 C py 43 3.130916 2 C py
42 2.647674 2 C px 124 -2.497765 5 C py
Vector 94 Occ=0.000000D+00 E= 1.668960D-01
MO Center= -4.2D-02, -6.9D-02, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 4.832080 11 N s 150 3.993902 6 C px
176 3.795083 7 N s 124 -2.586991 5 C py
203 -2.397236 8 O s 311 -2.381196 12 O s
96 -1.804111 4 C px 149 -1.709190 6 C s
97 1.694458 4 C py 365 1.612211 14 N s
Vector 95 Occ=0.000000D+00 E= 1.711019D-01
MO Center= 5.0D-01, -2.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.845025 2 C py 70 -4.283999 3 C py
365 -4.088752 14 N s 176 3.659028 7 N s
311 3.597734 12 O s 285 -3.335979 11 N px
286 -3.116963 11 N py 338 -3.127419 13 O s
150 3.069902 6 C px 392 2.788242 15 O s
Vector 96 Occ=0.000000D+00 E= 1.749734D-01
MO Center= -4.2D-01, -2.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.793674 7 N s 150 10.611726 6 C px
284 -5.947043 11 N s 96 4.575909 4 C px
97 -4.180904 4 C py 230 -3.324040 9 O s
123 -3.254013 5 C px 15 -3.103922 1 C px
365 2.594259 14 N s 69 -2.234126 3 C px
Vector 97 Occ=0.000000D+00 E= 1.805935D-01
MO Center= 6.1D-02, -1.9D-01, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 6.959166 11 N s 97 6.680233 4 C py
70 -5.132092 3 C py 42 -4.835166 2 C px
338 -4.627226 13 O s 124 -4.438915 5 C py
365 4.420950 14 N s 150 -4.231544 6 C px
15 3.876630 1 C px 286 -3.498572 11 N py
Vector 98 Occ=0.000000D+00 E= 1.868796D-01
MO Center= 5.4D-02, -1.5D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 8.384169 11 N s 365 6.860540 14 N s
96 -6.603054 4 C px 150 -6.189655 6 C px
124 -4.776525 5 C py 43 -4.187390 2 C py
97 3.876777 4 C py 123 3.846501 5 C px
69 3.279740 3 C px 42 -3.256438 2 C px
Vector 99 Occ=0.000000D+00 E= 1.883985D-01
MO Center= -3.4D-01, -5.3D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.979097 7 N s 150 11.562803 6 C px
97 -5.992516 4 C py 284 -5.883636 11 N s
96 5.559442 4 C px 124 5.429633 5 C py
203 -4.430673 8 O s 123 -3.354737 5 C px
365 -3.014995 14 N s 446 -2.626522 18 H s
Vector 100 Occ=0.000000D+00 E= 1.989263D-01
MO Center= 2.3D-01, 4.9D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.934030 2 C py 365 -9.907021 14 N s
284 9.580477 11 N s 150 8.994889 6 C px
97 8.343987 4 C py 42 5.789774 2 C px
70 -5.192697 3 C py 176 5.099517 7 N s
16 -4.905525 1 C py 15 -4.817915 1 C px
Vector 101 Occ=0.000000D+00 E= 2.014074D-01
MO Center= 7.5D-01, 3.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -16.154549 14 N s 43 15.594171 2 C py
97 11.940669 4 C py 284 11.497121 11 N s
70 -6.883240 3 C py 96 -6.277625 4 C px
392 4.886064 15 O s 42 4.491827 2 C px
151 3.489613 6 C py 311 -3.203105 12 O s
Vector 102 Occ=0.000000D+00 E= 2.074982D-01
MO Center= 3.6D-01, 8.3D-02, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 11.380295 6 C px 96 8.329116 4 C px
284 -7.207122 11 N s 123 -6.911852 5 C px
97 -6.845320 4 C py 15 -5.414805 1 C px
366 -5.189943 14 N px 42 4.656363 2 C px
419 4.022044 16 O s 311 3.828001 12 O s
Vector 103 Occ=0.000000D+00 E= 2.112456D-01
MO Center= 3.8D-01, -1.5D-01, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 8.318304 11 N s 69 -6.187839 3 C px
338 -5.875709 13 O s 446 5.844920 18 H s
97 5.698697 4 C py 176 -5.439674 7 N s
123 -4.418397 5 C px 285 -4.374233 11 N px
70 -3.637941 3 C py 286 -3.476575 11 N py
Vector 104 Occ=0.000000D+00 E= 2.159125D-01
MO Center= -3.2D-02, 6.7D-02, 1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 9.703927 11 N s 96 -6.748575 4 C px
123 5.550361 5 C px 178 -5.379623 7 N py
70 5.124849 3 C py 150 -4.239067 6 C px
366 -3.872339 14 N px 43 -3.812336 2 C py
392 -3.529134 15 O s 203 3.446777 8 O s
Vector 105 Occ=0.000000D+00 E= 2.244594D-01
MO Center= -5.3D-02, 6.9D-01, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.823373 1 C py 436 -5.762691 17 H s
151 -4.898340 6 C py 124 4.530589 5 C py
42 -4.050875 2 C px 97 3.866387 4 C py
365 3.874167 14 N s 284 3.715910 11 N s
366 3.045483 14 N px 178 3.025958 7 N py
Vector 106 Occ=0.000000D+00 E= 2.256477D-01
MO Center= 5.5D-01, 1.8D-01, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.366278 3 C py 365 -6.665712 14 N s
97 -4.865194 4 C py 285 4.445263 11 N px
150 -4.248941 6 C px 176 -4.114624 7 N s
311 -3.979920 12 O s 16 3.568898 1 C py
286 3.374692 11 N py 178 3.147861 7 N py
Vector 107 Occ=0.000000D+00 E= 2.334447D-01
MO Center= -3.7D-02, -2.6D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 6.596775 11 N s 365 6.624929 14 N s
176 4.946954 7 N s 43 -4.240728 2 C py
42 -3.511404 2 C px 69 3.191833 3 C px
178 3.106767 7 N py 203 -3.092055 8 O s
96 -3.010241 4 C px 179 -2.804964 7 N pz
Vector 108 Occ=0.000000D+00 E= 2.377179D-01
MO Center= -2.3D-01, -2.1D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.584232 7 N s 43 -4.022450 2 C py
70 3.067969 3 C py 203 -3.006122 8 O s
179 -2.876694 7 N pz 365 2.824465 14 N s
15 2.656809 1 C px 178 2.573189 7 N py
284 2.427007 11 N s 14 -2.411322 1 C s
Vector 109 Occ=0.000000D+00 E= 2.468984D-01
MO Center= 8.4D-01, -5.5D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 6.599467 5 C py 365 6.270457 14 N s
150 4.285965 6 C px 15 -4.047563 1 C px
68 -4.024600 3 C s 311 -3.891485 12 O s
97 -3.834298 4 C py 285 3.658348 11 N px
284 3.300983 11 N s 69 -3.159344 3 C px
Vector 110 Occ=0.000000D+00 E= 2.483832D-01
MO Center= 5.6D-02, 4.5D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969149 3 C pz 178 -2.675640 7 N py
43 -1.934897 2 C py 150 -1.858167 6 C px
446 1.842316 18 H s 44 -1.781432 2 C pz
98 -1.724744 4 C pz 69 -1.646874 3 C px
230 -1.542787 9 O s 365 1.508105 14 N s
Vector 111 Occ=0.000000D+00 E= 2.511048D-01
MO Center= -4.9D-01, -3.5D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 12.665518 6 C px 176 6.975183 7 N s
15 -6.860523 1 C px 123 -6.186663 5 C px
124 -5.743829 5 C py 151 4.635290 6 C py
42 3.706590 2 C px 43 3.199034 2 C py
96 2.316873 4 C px 178 -2.245179 7 N py
Vector 112 Occ=0.000000D+00 E= 2.549649D-01
MO Center= -4.6D-01, -5.5D-03, 2.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 7.935894 7 N s 70 -6.381406 3 C py
124 -6.065293 5 C py 97 5.334678 4 C py
16 -4.115841 1 C py 366 3.819585 14 N px
43 3.757275 2 C py 149 -3.323667 6 C s
436 3.275871 17 H s 151 3.251597 6 C py
Vector 113 Occ=0.000000D+00 E= 2.595497D-01
MO Center= 4.4D-01, 4.8D-01, -2.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.527647 5 C px 96 -5.694202 4 C px
285 5.231709 11 N px 124 -4.941968 5 C py
366 -4.946263 14 N px 97 4.497847 4 C py
150 -4.429121 6 C px 16 -3.437454 1 C py
419 3.429999 16 O s 311 -3.241928 12 O s
Vector 114 Occ=0.000000D+00 E= 2.686619D-01
MO Center= -7.4D-02, -1.8D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.005315 11 N px 70 4.159504 3 C py
178 -4.163713 7 N py 366 -3.911297 14 N px
338 3.749705 13 O s 286 3.635843 11 N py
311 -3.536387 12 O s 230 -3.264876 9 O s
203 3.135625 8 O s 179 3.112932 7 N pz
Vector 115 Occ=0.000000D+00 E= 2.708144D-01
MO Center= -5.4D-01, -1.0D+00, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 4.448260 11 N s 176 3.690389 7 N s
43 -3.453710 2 C py 456 -3.086329 19 H s
179 -2.725483 7 N pz 70 2.682398 3 C py
150 2.650964 6 C px 124 -2.622503 5 C py
311 -2.511414 12 O s 152 2.401306 6 C pz
Vector 116 Occ=0.000000D+00 E= 2.752587D-01
MO Center= -9.5D-01, 3.6D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.598275 7 N s 152 -5.174128 6 C pz
179 4.560666 7 N pz 230 -4.016625 9 O s
284 -3.433696 11 N s 366 -3.411183 14 N px
16 3.216468 1 C py 43 -3.003606 2 C py
125 2.901481 5 C pz 97 -2.867279 4 C py
Vector 117 Occ=0.000000D+00 E= 2.760958D-01
MO Center= -3.8D-01, -3.4D-01, 8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.823556 6 C px 176 -3.825431 7 N s
123 -3.706667 5 C px 177 -3.430382 7 N px
455 3.430290 19 H s 257 -2.876509 10 O s
15 -2.207879 1 C px 16 -2.108845 1 C py
365 1.907797 14 N s 98 1.792156 4 C pz
Vector 118 Occ=0.000000D+00 E= 2.793328D-01
MO Center= -1.3D-02, -2.3D-01, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.185237 1 C px 69 6.843104 3 C px
124 5.826974 5 C py 42 -5.653011 2 C px
150 -5.481548 6 C px 366 4.812494 14 N px
176 -4.677971 7 N s 446 -4.237795 18 H s
178 4.190534 7 N py 285 -4.155892 11 N px
Vector 119 Occ=0.000000D+00 E= 2.856221D-01
MO Center= 3.5D-01, -4.6D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.733522 4 C pz 125 -5.296788 5 C pz
287 -4.993685 11 N pz 69 -4.713317 3 C px
368 3.613516 14 N pz 44 -3.188402 2 C pz
365 -2.486464 14 N s 446 2.471374 18 H s
152 2.268970 6 C pz 177 2.264000 7 N px
Vector 120 Occ=0.000000D+00 E= 2.891985D-01
MO Center= -3.9D-01, 4.1D-02, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 10.441604 7 N s 150 5.973625 6 C px
152 5.184735 6 C pz 125 -4.858124 5 C pz
124 -3.721542 5 C py 284 -3.411851 11 N s
367 3.258402 14 N py 98 3.223452 4 C pz
149 -2.802745 6 C s 286 -2.798872 11 N py
Vector 121 Occ=0.000000D+00 E= 2.911376D-01
MO Center= -5.9D-01, -1.6D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 6.274876 14 N s 125 -5.524483 5 C pz
98 5.325298 4 C pz 284 -4.888904 11 N s
178 4.545296 7 N py 152 4.085638 6 C pz
230 3.175826 9 O s 17 -3.080386 1 C pz
44 2.811159 2 C pz 257 -2.769191 10 O s
Vector 122 Occ=0.000000D+00 E= 2.974422D-01
MO Center= -5.7D-01, -1.6D-01, 6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 8.729202 6 C px 123 -6.653201 5 C px
96 6.519028 4 C px 16 -3.997939 1 C py
125 -3.911142 5 C pz 177 -3.452476 7 N px
285 -3.439922 11 N px 257 3.198660 10 O s
368 -2.898505 14 N pz 436 2.773209 17 H s
Vector 123 Occ=0.000000D+00 E= 3.002806D-01
MO Center= 3.3D-01, 9.6D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 10.937996 3 C px 15 10.805469 1 C px
42 -7.645687 2 C px 70 -7.625023 3 C py
366 6.664669 14 N px 436 6.380782 17 H s
446 -5.679035 18 H s 16 -5.481951 1 C py
419 -4.562259 16 O s 44 -4.446658 2 C pz
Vector 124 Occ=0.000000D+00 E= 3.059446D-01
MO Center= -5.5D-02, -1.1D+00, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 8.579898 4 C px 123 -8.127451 5 C px
257 6.263746 10 O s 150 6.178426 6 C px
69 -5.891265 3 C px 152 -4.736915 6 C pz
179 4.051156 7 N pz 97 -3.912031 4 C py
365 -3.537747 14 N s 70 3.376111 3 C py
Vector 125 Occ=0.000000D+00 E= 3.119177D-01
MO Center= -1.5D-01, 7.9D-01, 8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 19.488573 6 C px 15 -15.215712 1 C px
123 -13.593633 5 C px 96 11.302990 4 C px
42 11.049878 2 C px 285 -8.391281 11 N px
43 8.061322 2 C py 177 -7.386580 7 N px
69 -7.235385 3 C px 366 -6.946668 14 N px
Vector 126 Occ=0.000000D+00 E= 3.169011D-01
MO Center= -4.0D-01, -7.9D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.242910 3 C py 97 -6.500073 4 C py
123 6.319231 5 C px 366 -5.361743 14 N px
69 5.117759 3 C px 96 -5.002457 4 C px
15 -4.749920 1 C px 285 4.747811 11 N px
286 4.479672 11 N py 176 -4.194570 7 N s
Vector 127 Occ=0.000000D+00 E= 3.236110D-01
MO Center= 6.5D-02, -1.6D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -8.592231 14 N px 150 8.216834 6 C px
42 7.394525 2 C px 123 -5.998361 5 C px
15 -5.788696 1 C px 392 -5.566436 15 O s
284 5.070499 11 N s 286 -4.355453 11 N py
176 4.124341 7 N s 179 4.131230 7 N pz
Vector 128 Occ=0.000000D+00 E= 3.260815D-01
MO Center= -5.0D-01, 6.4D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.481197 1 C py 43 -9.239225 2 C py
151 -9.244279 6 C py 124 7.617016 5 C py
97 -6.610079 4 C py 70 6.205827 3 C py
123 -6.102815 5 C px 366 5.181297 14 N px
42 -4.762034 2 C px 436 -4.674621 17 H s
Vector 129 Occ=0.000000D+00 E= 3.388709D-01
MO Center= 1.3D-01, -9.9D-01, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.818896 4 C py 96 11.885594 4 C px
123 -11.381523 5 C px 257 -9.637474 10 O s
70 9.455232 3 C py 150 9.350349 6 C px
286 9.382067 11 N py 16 -7.728726 1 C py
285 -7.754319 11 N px 455 7.355739 19 H s
Vector 130 Occ=0.000000D+00 E= 3.440266D-01
MO Center= -8.0D-01, -7.6D-02, 1.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 14.152334 3 C py 178 12.955792 7 N py
151 -12.540376 6 C py 43 -11.797180 2 C py
97 -10.241371 4 C py 16 9.080056 1 C py
124 9.083283 5 C py 284 8.633653 11 N s
203 -7.238580 8 O s 230 6.338702 9 O s
Vector 131 Occ=0.000000D+00 E= 3.519539D-01
MO Center= 3.3D-01, -2.7D-02, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.150339 10 O s 176 -6.421663 7 N s
286 -6.114978 11 N py 285 -5.743734 11 N px
338 -5.177499 13 O s 366 -4.638461 14 N px
367 4.475053 14 N py 365 4.363228 14 N s
96 4.303728 4 C px 392 -4.169131 15 O s
Vector 132 Occ=0.000000D+00 E= 3.557677D-01
MO Center= -5.2D-03, 1.1D+00, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 15.391653 7 N s 365 15.201368 14 N s
419 -8.493201 16 O s 230 -7.860325 9 O s
43 -7.003211 2 C py 203 -6.687321 8 O s
367 5.479536 14 N py 284 5.119243 11 N s
392 -5.083660 15 O s 366 4.938020 14 N px
Vector 133 Occ=0.000000D+00 E= 3.635866D-01
MO Center= -3.5D-01, 8.4D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 14.667010 14 N s 176 9.395024 7 N s
124 -8.943913 5 C py 150 8.713978 6 C px
16 -7.529425 1 C py 392 -7.149204 15 O s
367 6.951707 14 N py 177 -5.253478 7 N px
151 5.161403 6 C py 43 -4.817340 2 C py
Vector 134 Occ=0.000000D+00 E= 3.781430D-01
MO Center= -1.1D+00, -3.0D-02, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 20.221060 7 N s 150 13.656537 6 C px
97 -10.805491 4 C py 365 -10.338298 14 N s
203 -7.972211 8 O s 70 7.605294 3 C py
177 -7.063583 7 N px 96 6.797406 4 C px
230 -6.090396 9 O s 286 5.599716 11 N py
Vector 135 Occ=0.000000D+00 E= 3.853404D-01
MO Center= -7.4D-01, -7.2D-02, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.545352 7 N s 150 16.171539 6 C px
284 -13.181360 11 N s 97 -10.600105 4 C py
230 -10.479194 9 O s 124 9.485554 5 C py
177 -7.626767 7 N px 203 -7.559930 8 O s
311 7.567266 12 O s 96 7.253432 4 C px
Vector 136 Occ=0.000000D+00 E= 3.977863D-01
MO Center= 6.5D-01, -5.5D-01, -5.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.933201 4 C py 70 -12.711470 3 C py
43 12.608660 2 C py 365 -10.829899 14 N s
286 -9.840348 11 N py 176 8.317507 7 N s
150 8.115947 6 C px 15 -7.141314 1 C px
42 6.923361 2 C px 392 5.904142 15 O s
Vector 137 Occ=0.000000D+00 E= 4.074222D-01
MO Center= 8.1D-01, 1.2D+00, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 17.476461 14 N s 392 -9.529798 15 O s
176 -8.888030 7 N s 285 -6.747910 11 N px
419 -6.244237 16 O s 311 5.633454 12 O s
124 5.360983 5 C py 284 -4.540825 11 N s
230 4.007507 9 O s 151 -3.904411 6 C py
Vector 138 Occ=0.000000D+00 E= 4.142559D-01
MO Center= 4.4D-01, -2.0D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.259602 7 N s 150 8.539265 6 C px
43 6.998292 2 C py 70 -5.476895 3 C py
203 -4.689764 8 O s 367 -4.344509 14 N py
257 -3.808704 10 O s 15 -3.607108 1 C px
177 -3.572539 7 N px 284 -3.438752 11 N s
Vector 139 Occ=0.000000D+00 E= 4.180991D-01
MO Center= 1.1D+00, -1.5D+00, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 32.161191 11 N s 97 15.418661 4 C py
338 -15.039246 13 O s 43 14.337219 2 C py
311 -12.237292 12 O s 257 -11.677475 10 O s
365 -10.594713 14 N s 124 -10.184180 5 C py
150 8.913883 6 C px 70 -8.329338 3 C py
Vector 140 Occ=0.000000D+00 E= 4.460464D-01
MO Center= -2.9D-01, 1.9D-01, 6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 7.763400 8 O s 230 -7.491078 9 O s
178 -5.936999 7 N py 179 5.894889 7 N pz
152 -5.263836 6 C pz 284 -5.008156 11 N s
365 4.316026 14 N s 311 3.718940 12 O s
419 -3.533315 16 O s 125 2.935491 5 C pz
Vector 141 Occ=0.000000D+00 E= 4.530441D-01
MO Center= -5.2D-01, 4.3D-01, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 13.255996 9 O s 178 10.686446 7 N py
203 -10.574087 8 O s 366 9.794174 14 N px
284 -9.581677 11 N s 42 -8.759879 2 C px
16 8.506981 1 C py 179 -8.316105 7 N pz
15 7.397771 1 C px 419 -7.403041 16 O s
Vector 142 Occ=0.000000D+00 E= 4.614437D-01
MO Center= -1.4D+00, 1.7D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 16.418552 8 O s 230 -13.210272 9 O s
179 9.898355 7 N pz 365 9.521544 14 N s
178 -8.763463 7 N py 311 8.589222 12 O s
419 -7.054632 16 O s 338 -6.481146 13 O s
43 -5.728193 2 C py 285 -5.606550 11 N px
Vector 143 Occ=0.000000D+00 E= 4.699952D-01
MO Center= 3.2D-01, 3.0D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.414426 2 C py 70 -11.881026 3 C py
365 -7.165902 14 N s 286 -6.944245 11 N py
97 6.751989 4 C py 230 -6.751130 9 O s
367 -6.394336 14 N py 203 5.808442 8 O s
392 5.787462 15 O s 285 -5.534632 11 N px
Vector 144 Occ=0.000000D+00 E= 4.781485D-01
MO Center= 1.0D+00, 4.8D-01, -2.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.689923 3 C pz 44 2.562426 2 C pz
151 2.436793 6 C py 98 2.036201 4 C pz
124 -1.890022 5 C py 368 -1.655115 14 N pz
16 -1.529789 1 C py 419 -1.493163 16 O s
287 -1.447806 11 N pz 97 1.407890 4 C py
Vector 145 Occ=0.000000D+00 E= 4.863760D-01
MO Center= 1.6D+00, 8.4D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -19.368783 16 O s 338 18.779462 13 O s
392 18.421117 15 O s 366 18.171092 14 N px
284 -11.857399 11 N s 286 10.711724 11 N py
311 -9.995750 12 O s 285 9.764963 11 N px
367 -8.217098 14 N py 176 7.442317 7 N s
Vector 146 Occ=0.000000D+00 E= 5.010833D-01
MO Center= -1.4D-01, 7.3D-01, -3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.625978 13 O s 285 5.190504 11 N px
311 -4.838568 12 O s 286 4.659409 11 N py
284 -3.305761 11 N s 97 -3.212036 4 C py
176 3.203681 7 N s 152 -2.744783 6 C pz
123 2.705189 5 C px 365 -2.698484 14 N s
Vector 147 Occ=0.000000D+00 E= 5.100462D-01
MO Center= 9.3D-01, 4.9D-02, 4.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 23.075575 13 O s 311 -20.154832 12 O s
392 -19.340506 15 O s 285 19.059426 11 N px
366 -18.607907 14 N px 419 17.634402 16 O s
70 16.712947 3 C py 286 15.816044 11 N py
123 10.543675 5 C px 367 9.946060 14 N py
Vector 148 Occ=0.000000D+00 E= 5.148095D-01
MO Center= 3.5D-01, -6.5D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -8.534294 12 O s 285 8.392037 11 N px
96 -6.080721 4 C px 338 6.033047 13 O s
123 5.742703 5 C px 69 5.047021 3 C px
366 4.550412 14 N px 419 -4.524143 16 O s
284 3.585514 11 N s 42 -3.540696 2 C px
Vector 149 Occ=0.000000D+00 E= 5.210638D-01
MO Center= 3.4D-01, -2.3D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 8.979693 11 N s 419 -6.655788 16 O s
96 -6.271090 4 C px 97 5.904858 4 C py
366 5.875081 14 N px 365 5.307751 14 N s
69 5.025038 3 C px 42 -4.703380 2 C px
311 -4.087966 12 O s 15 4.034973 1 C px
Vector 150 Occ=0.000000D+00 E= 5.277098D-01
MO Center= 2.7D-01, 6.4D-01, -4.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 16.313219 6 C px 15 -10.727867 1 C px
366 -10.642387 14 N px 96 10.180948 4 C px
392 -9.545924 15 O s 123 -9.469397 5 C px
176 9.259702 7 N s 97 -8.818384 4 C py
419 8.097609 16 O s 42 7.375124 2 C px
Vector 151 Occ=0.000000D+00 E= 5.384847D-01
MO Center= -1.7D-01, -1.6D-03, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 7.180854 7 N s 150 7.081016 6 C px
365 6.957309 14 N s 43 -4.437992 2 C py
123 -4.223489 5 C px 203 -3.805267 8 O s
177 -2.917264 7 N px 392 -2.818454 15 O s
15 -2.666089 1 C px 146 -2.561990 6 C px
Vector 152 Occ=0.000000D+00 E= 5.425506D-01
MO Center= 1.5D-01, 1.8D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.659665 14 N s 176 -4.415279 7 N s
338 4.400831 13 O s 43 -4.343830 2 C py
285 4.134321 11 N px 37 4.108607 2 C s
311 -3.783017 12 O s 11 -3.218303 1 C px
39 -2.567558 2 C py 230 2.478273 9 O s
Vector 153 Occ=0.000000D+00 E= 5.453948D-01
MO Center= 3.1D-01, -3.1D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 6.197602 19 H s 285 -4.504037 11 N px
366 3.944030 14 N px 123 -3.344487 5 C px
176 -3.354716 7 N s 96 3.193477 4 C px
392 3.017712 15 O s 419 -2.803536 16 O s
257 -2.604779 10 O s 15 2.382161 1 C px
Vector 154 Occ=0.000000D+00 E= 5.651554D-01
MO Center= 2.9D-02, -2.1D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 6.374439 11 N s 97 5.015588 4 C py
96 -4.792393 4 C px 150 -4.627399 6 C px
124 -3.782332 5 C py 123 3.096094 5 C px
338 -2.577165 13 O s 15 1.991714 1 C px
70 -1.922905 3 C py 93 1.886928 4 C py
Vector 155 Occ=0.000000D+00 E= 5.844869D-01
MO Center= -4.2D-01, 2.9D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.913870 6 C px 179 -3.688242 7 N pz
176 2.924424 7 N s 203 -2.455607 8 O s
151 2.273889 6 C py 15 -2.090971 1 C px
16 -2.006786 1 C py 455 -2.003349 19 H s
124 -1.958482 5 C py 123 -1.764311 5 C px
Vector 156 Occ=0.000000D+00 E= 5.926200D-01
MO Center= -1.7D-01, -3.2D-01, -2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 9.104330 19 H s 176 -8.167105 7 N s
16 -4.470662 1 C py 145 -4.457722 6 C s
259 3.728654 10 O py 365 -3.546669 14 N s
123 -3.474576 5 C px 120 3.110874 5 C py
177 -3.119192 7 N px 66 3.094687 3 C py
Vector 157 Occ=0.000000D+00 E= 5.976367D-01
MO Center= 6.2D-01, 5.2D-01, -2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 14.853459 14 N s 43 -10.703373 2 C py
284 8.120368 11 N s 70 5.973283 3 C py
69 5.578456 3 C px 16 5.381735 1 C py
65 5.155711 3 C px 392 -4.796093 15 O s
445 -4.744600 18 H s 91 4.455919 4 C s
Vector 158 Occ=0.000000D+00 E= 6.186377D-01
MO Center= -3.7D-01, 3.5D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 6.280126 1 C py 16 5.431675 1 C py
455 5.352955 19 H s 176 4.478018 7 N s
435 -4.432063 17 H s 145 4.235693 6 C s
147 3.622637 6 C py 146 3.400417 6 C px
10 -3.086450 1 C s 15 -3.021362 1 C px
Vector 159 Occ=0.000000D+00 E= 6.253247D-01
MO Center= -2.5D-01, 4.0D-01, -3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.894618 4 C py 96 -2.553715 4 C px
145 2.190346 6 C s 284 2.187002 11 N s
203 -2.121271 8 O s 179 -2.005721 7 N pz
178 1.917038 7 N py 230 1.818039 9 O s
123 1.650519 5 C px 70 -1.565324 3 C py
Vector 160 Occ=0.000000D+00 E= 6.312640D-01
MO Center= 2.9D-01, -7.5D-02, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 6.467323 19 H s 97 -4.680792 4 C py
284 -3.848965 11 N s 96 3.784259 4 C px
257 -3.571429 10 O s 65 -3.484251 3 C px
286 3.083695 11 N py 69 -3.006422 3 C px
93 -2.983382 4 C py 70 2.756020 3 C py
Vector 161 Occ=0.000000D+00 E= 6.393092D-01
MO Center= 4.3D-01, -9.6D-02, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 -8.879437 19 H s 69 8.156457 3 C px
15 6.372637 1 C px 97 6.322029 4 C py
284 6.067602 11 N s 257 5.690628 10 O s
96 -5.541395 4 C px 150 -5.318209 6 C px
65 4.872616 3 C px 445 -4.683438 18 H s
Vector 162 Occ=0.000000D+00 E= 6.629369D-01
MO Center= -9.1D-02, -7.9D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 11.708777 19 H s 257 -6.516167 10 O s
69 5.546332 3 C px 11 5.114554 1 C px
38 4.791786 2 C px 16 -4.755535 1 C py
259 4.613895 10 O py 258 -4.226889 10 O px
119 3.474512 5 C px 446 -3.479209 18 H s
Vector 163 Occ=0.000000D+00 E= 6.758465D-01
MO Center= -2.9D-01, -1.3D+00, 6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.068793 10 O s 455 -6.817330 19 H s
92 5.994959 4 C px 97 5.664878 4 C py
150 -5.313061 6 C px 123 4.796913 5 C px
119 4.637555 5 C px 91 -3.965702 4 C s
120 3.752530 5 C py 96 -3.597814 4 C px
Vector 164 Occ=0.000000D+00 E= 6.860700D-01
MO Center= -1.8D-01, 4.8D-01, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.376947 6 C s 150 -4.632302 6 C px
176 -4.597361 7 N s 16 3.190066 1 C py
455 3.104024 19 H s 172 -3.026045 7 N s
285 2.946176 11 N px 96 -2.849904 4 C px
123 2.817026 5 C px 12 2.588688 1 C py
Vector 165 Occ=0.000000D+00 E= 6.959917D-01
MO Center= -4.0D-01, 3.1D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.370853 7 N s 150 4.234519 6 C px
145 -3.751109 6 C s 16 -3.019158 1 C py
455 2.900646 19 H s 146 2.495475 6 C px
436 2.364107 17 H s 69 2.262721 3 C px
123 -2.032803 5 C px 172 1.971470 7 N s
Vector 166 Occ=0.000000D+00 E= 7.079399D-01
MO Center= -7.7D-01, -6.5D-01, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.847363 7 N s 145 -4.520478 6 C s
455 -4.040567 19 H s 150 3.653676 6 C px
43 3.277720 2 C py 146 2.968678 6 C px
285 -2.594879 11 N px 365 -2.580327 14 N s
257 2.515948 10 O s 123 -2.464220 5 C px
Vector 167 Occ=0.000000D+00 E= 7.203308D-01
MO Center= -4.8D-01, -3.9D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.282144 7 N s 16 -2.992182 1 C py
145 -2.809506 6 C s 150 2.727128 6 C px
203 -2.158402 8 O s 39 2.034097 2 C py
435 2.007540 17 H s 436 1.934560 17 H s
146 1.872209 6 C px 12 -1.853312 1 C py
Vector 168 Occ=0.000000D+00 E= 7.251434D-01
MO Center= -2.6D-01, -2.1D-01, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 6.030535 14 N s 284 -5.285167 11 N s
43 -4.515920 2 C py 118 3.871075 5 C s
338 3.658584 13 O s 66 3.171150 3 C py
124 -3.119386 5 C py 97 -3.034539 4 C py
150 -2.584144 6 C px 392 -2.563743 15 O s
Vector 169 Occ=0.000000D+00 E= 7.330971D-01
MO Center= -6.3D-02, 2.1D-01, 9.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.074530 6 C px 120 -5.276617 5 C py
118 -4.727111 5 C s 37 4.497825 2 C s
11 -3.920193 1 C px 65 3.573086 3 C px
257 -3.295576 10 O s 93 3.170072 4 C py
445 -2.903847 18 H s 92 -2.823548 4 C px
Vector 170 Occ=0.000000D+00 E= 7.416088D-01
MO Center= 4.4D-01, -8.4D-02, -1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 8.613082 11 N s 146 4.820235 6 C px
176 -4.443489 7 N s 311 -4.354634 12 O s
150 -4.190651 6 C px 257 -4.157485 10 O s
120 -3.764270 5 C py 455 3.422941 19 H s
69 -3.349325 3 C px 96 -3.265797 4 C px
Vector 171 Occ=0.000000D+00 E= 7.560273D-01
MO Center= 3.0D-01, -9.6D-01, 7.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.829717 7 N s 230 -2.699148 9 O s
98 2.588132 4 C pz 10 -2.438657 1 C s
287 -2.234421 11 N pz 146 1.997084 6 C px
203 1.993928 8 O s 455 1.787202 19 H s
150 1.743269 6 C px 145 -1.639128 6 C s
Vector 172 Occ=0.000000D+00 E= 7.600446D-01
MO Center= 1.0D+00, 4.6D-01, 9.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 9.227364 11 N s 92 -8.120687 4 C px
38 7.963537 2 C px 37 7.743036 2 C s
66 -7.192114 3 C py 365 -5.756384 14 N s
91 -5.370827 4 C s 286 5.140971 11 N py
311 -4.392672 12 O s 257 -4.329395 10 O s
Vector 173 Occ=0.000000D+00 E= 7.782527D-01
MO Center= 5.9D-01, 1.4D+00, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 10.532291 14 N s 39 -9.128749 2 C py
64 -7.116583 3 C s 12 4.694489 1 C py
37 -4.664102 2 C s 284 4.500780 11 N s
145 4.319725 6 C s 366 -3.632231 14 N px
10 -3.606512 1 C s 147 3.598013 6 C py
Vector 174 Occ=0.000000D+00 E= 7.836417D-01
MO Center= 8.1D-01, 3.0D-01, 1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.616500 7 N py 92 -3.276116 4 C px
203 -3.250245 8 O s 284 3.143538 11 N s
365 3.114800 14 N s 179 -2.442078 7 N pz
176 2.419814 7 N s 145 2.393686 6 C s
123 -2.285002 5 C px 64 -2.264631 3 C s
Vector 175 Occ=0.000000D+00 E= 7.967051D-01
MO Center= 4.4D-01, 2.1D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 8.759515 2 C px 93 -7.763608 4 C py
119 -6.905635 5 C px 455 -6.567598 19 H s
147 6.370178 6 C py 66 -6.329588 3 C py
257 6.274424 10 O s 10 5.801883 1 C s
120 5.634768 5 C py 145 -5.604518 6 C s
Vector 176 Occ=0.000000D+00 E= 8.010829D-01
MO Center= 8.5D-01, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.238065 4 C pz 93 3.195821 4 C py
287 -2.607137 11 N pz 119 2.578479 5 C px
44 -2.276130 2 C pz 145 2.285068 6 C s
147 -2.056479 6 C py 91 -1.957809 4 C s
178 1.964429 7 N py 368 1.946351 14 N pz
Vector 177 Occ=0.000000D+00 E= 8.048410D-01
MO Center= -1.2D+00, 5.4D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.172683 1 C s 455 -5.937187 19 H s
151 -5.367955 6 C py 257 5.269333 10 O s
38 4.613804 2 C px 16 4.461439 1 C py
124 4.248200 5 C py 284 -4.068394 11 N s
419 -3.943092 16 O s 178 3.799752 7 N py
Vector 178 Occ=0.000000D+00 E= 8.158539D-01
MO Center= -2.1D-01, -4.0D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 8.077372 7 N s 91 4.905784 4 C s
124 -4.062732 5 C py 257 -4.077038 10 O s
147 -3.680939 6 C py 92 3.556967 4 C px
203 -3.373963 8 O s 286 -3.137538 11 N py
37 3.121240 2 C s 120 -3.035562 5 C py
Vector 179 Occ=0.000000D+00 E= 8.300824D-01
MO Center= -1.2D+00, 3.5D-01, -2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 7.527254 14 N s 10 -6.832778 1 C s
176 -6.705216 7 N s 257 -5.600320 10 O s
145 4.690680 6 C s 91 4.346321 4 C s
120 -4.285689 5 C py 146 3.913365 6 C px
338 -3.824567 13 O s 284 3.656186 11 N s
Vector 180 Occ=0.000000D+00 E= 8.461768D-01
MO Center= 6.1D-01, -1.9D-03, -3.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 13.438900 3 C s 118 -7.398472 5 C s
93 -5.488637 4 C py 257 4.991536 10 O s
92 -4.807155 4 C px 365 4.763217 14 N s
120 4.575346 5 C py 37 -4.195390 2 C s
39 3.876818 2 C py 338 -2.606495 13 O s
Vector 181 Occ=0.000000D+00 E= 8.512235D-01
MO Center= 5.6D-01, 2.8D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 9.229782 11 N s 64 8.812229 3 C s
365 -6.225534 14 N s 338 -4.353443 13 O s
70 4.081625 3 C py 91 -4.080941 4 C s
93 -4.000354 4 C py 15 3.740771 1 C px
419 3.471904 16 O s 230 3.450963 9 O s
Vector 182 Occ=0.000000D+00 E= 8.674511D-01
MO Center= 3.9D-01, -6.9D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.656249 3 C s 284 -6.828266 11 N s
93 -5.753273 4 C py 70 -5.497345 3 C py
91 -5.005022 4 C s 10 -4.979017 1 C s
119 -4.914225 5 C px 147 4.424186 6 C py
365 4.303358 14 N s 118 3.662824 5 C s
Vector 183 Occ=0.000000D+00 E= 8.728310D-01
MO Center= -9.7D-01, 2.9D-01, -8.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.750190 1 C s 147 -10.196989 6 C py
118 -6.535979 5 C s 119 5.888032 5 C px
37 -4.717854 2 C s 91 -4.547110 4 C s
176 -3.904018 7 N s 257 3.897663 10 O s
174 3.130685 7 N py 365 2.871662 14 N s
Vector 184 Occ=0.000000D+00 E= 8.906842D-01
MO Center= -3.3D-01, 5.8D-02, 4.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.526134 6 C s 176 6.343784 7 N s
118 -5.182437 5 C s 146 4.858946 6 C px
15 4.024333 1 C px 120 -3.741018 5 C py
365 -3.584874 14 N s 257 -3.536421 10 O s
91 3.236756 4 C s 119 -2.828482 5 C px
Vector 185 Occ=0.000000D+00 E= 8.968067D-01
MO Center= -3.4D-01, -3.4D-01, -7.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -7.820662 3 C s 37 7.729139 2 C s
10 -6.956096 1 C s 91 6.600781 4 C s
118 -4.416068 5 C s 123 -3.850986 5 C px
285 -3.659045 11 N px 203 -3.200132 8 O s
96 3.115537 4 C px 145 3.096707 6 C s
Vector 186 Occ=0.000000D+00 E= 9.096123D-01
MO Center= 2.2D-01, 2.6D-01, 5.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.390955 2 C s 64 -7.815628 3 C s
10 -5.948659 1 C s 118 -5.772591 5 C s
145 4.178346 6 C s 39 -4.129395 2 C py
365 4.100007 14 N s 12 3.244974 1 C py
11 -2.901698 1 C px 65 2.806153 3 C px
Vector 187 Occ=0.000000D+00 E= 9.152459D-01
MO Center= -2.3D-01, -2.4D-01, -8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.990656 7 N s 172 -3.268912 7 N s
10 -2.900594 1 C s 123 2.779042 5 C px
455 -2.783280 19 H s 177 2.746297 7 N px
145 2.542381 6 C s 118 -2.523060 5 C s
285 2.186188 11 N px 124 -2.073100 5 C py
Vector 188 Occ=0.000000D+00 E= 9.315682D-01
MO Center= -4.4D-03, 7.0D-02, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 6.181830 5 C px 145 5.248058 6 C s
11 -5.082347 1 C px 147 -4.796415 6 C py
118 -4.367829 5 C s 37 3.438386 2 C s
92 3.217924 4 C px 455 2.899797 19 H s
66 2.808734 3 C py 97 -2.707396 4 C py
Vector 189 Occ=0.000000D+00 E= 9.474941D-01
MO Center= 4.9D-01, -5.0D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 11.834656 4 C s 119 -7.984942 5 C px
92 -5.408296 4 C px 64 -4.950159 3 C s
118 -4.925136 5 C s 147 4.501016 6 C py
65 4.386793 3 C px 10 -4.027065 1 C s
37 3.936395 2 C s 11 3.249770 1 C px
Vector 190 Occ=0.000000D+00 E= 9.509793D-01
MO Center= -3.1D-01, 8.7D-01, 7.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -6.348788 2 C s 10 6.315188 1 C s
64 5.589287 3 C s 145 -4.763057 6 C s
91 -4.362083 4 C s 176 -3.778271 7 N s
118 3.209177 5 C s 12 -2.413519 1 C py
39 2.262628 2 C py 65 -2.230968 3 C px
Vector 191 Occ=0.000000D+00 E= 9.717854D-01
MO Center= 6.3D-01, 1.2D+00, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.868125 5 C s 120 3.828034 5 C py
91 -3.541877 4 C s 361 3.426967 14 N s
145 -3.146131 6 C s 147 2.900847 6 C py
146 -2.769736 6 C px 363 2.602713 14 N py
16 2.588140 1 C py 419 -2.578220 16 O s
Vector 192 Occ=0.000000D+00 E= 9.808103D-01
MO Center= 3.4D-01, 5.0D-01, 3.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.108760 2 C s 10 -4.922437 1 C s
64 -3.816842 3 C s 147 2.838882 6 C py
91 2.337882 4 C s 65 2.181051 3 C px
118 1.719751 5 C s 119 -1.705593 5 C px
120 1.504953 5 C py 39 -1.401806 2 C py
Vector 193 Occ=0.000000D+00 E= 9.859134D-01
MO Center= -1.2D+00, 3.0D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.418327 4 C s 172 4.473613 7 N s
146 -3.975685 6 C px 173 -3.638515 7 N px
64 -3.277086 3 C s 176 -2.892776 7 N s
230 -2.872247 9 O s 12 -2.355327 1 C py
177 -2.341970 7 N px 37 2.236821 2 C s
Vector 194 Occ=0.000000D+00 E= 9.972446D-01
MO Center= 7.4D-01, 2.9D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.998715 4 C s 64 -5.064483 3 C s
118 -4.485735 5 C s 37 2.750431 2 C s
176 2.749912 7 N s 284 1.983536 11 N s
230 -1.927620 9 O s 257 1.781317 10 O s
338 -1.718975 13 O s 365 1.663489 14 N s
Vector 195 Occ=0.000000D+00 E= 1.003192D+00
MO Center= -2.9D-01, 1.2D-01, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.432039 1 C s 37 -8.502239 2 C s
147 -5.867970 6 C py 64 5.307271 3 C s
118 -5.321894 5 C s 39 3.335027 2 C py
12 -2.888512 1 C py 16 2.822272 1 C py
365 -2.652236 14 N s 70 2.367605 3 C py
Vector 196 Occ=0.000000D+00 E= 1.010736D+00
MO Center= 7.5D-01, -1.8D+00, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.822726 11 N s 257 4.453545 10 O s
119 3.994463 5 C px 92 3.839662 4 C px
37 -3.598373 2 C s 338 -3.510682 13 O s
91 -3.448333 4 C s 10 3.359691 1 C s
150 2.964391 6 C px 96 2.688289 4 C px
Vector 197 Occ=0.000000D+00 E= 1.016367D+00
MO Center= 2.9D-01, 4.9D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.410837 5 C s 145 -5.296373 6 C s
91 -4.471433 4 C s 147 3.903270 6 C py
37 -3.665366 2 C s 146 -2.957173 6 C px
11 2.710027 1 C px 419 2.690164 16 O s
257 -2.649607 10 O s 119 -2.413934 5 C px
Vector 198 Occ=0.000000D+00 E= 1.023006D+00
MO Center= 1.1D+00, -3.6D-01, -9.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 8.668963 5 C s 91 -6.072917 4 C s
145 -6.052200 6 C s 37 -4.997757 2 C s
147 4.424697 6 C py 120 4.137868 5 C py
146 -3.414272 6 C px 280 3.277012 11 N s
64 3.193064 3 C s 11 3.146440 1 C px
Vector 199 Occ=0.000000D+00 E= 1.029332D+00
MO Center= 5.9D-01, 7.5D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.705127 6 C px 257 -2.864228 10 O s
119 -2.791926 5 C px 176 2.633799 7 N s
230 2.586273 9 O s 203 -2.527336 8 O s
91 2.410646 4 C s 64 -2.362042 3 C s
124 -2.036423 5 C py 120 -1.959848 5 C py
Vector 200 Occ=0.000000D+00 E= 1.034440D+00
MO Center= -5.7D-02, 9.8D-01, -9.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 4.820171 8 O s 119 4.654717 5 C px
123 4.175584 5 C px 91 -4.098343 4 C s
145 4.086739 6 C s 150 -4.000047 6 C px
257 3.952055 10 O s 230 -3.740614 9 O s
10 -3.684320 1 C s 37 3.483348 2 C s
Vector 201 Occ=0.000000D+00 E= 1.042552D+00
MO Center= -1.3D+00, -4.8D-01, -7.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -7.225622 6 C px 118 6.705951 5 C s
145 -6.548603 6 C s 176 -6.166810 7 N s
15 4.155043 1 C px 280 3.978872 11 N s
120 3.828760 5 C py 338 -3.366874 13 O s
64 -3.283087 3 C s 38 3.245591 2 C px
Vector 202 Occ=0.000000D+00 E= 1.048518D+00
MO Center= 1.1D-01, -8.6D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 3.715949 8 O s 257 -3.717813 10 O s
38 3.412625 2 C px 150 3.414784 6 C px
64 -2.807289 3 C s 392 -2.738443 15 O s
230 -2.607009 9 O s 10 2.345893 1 C s
97 -2.244652 4 C py 123 -2.171226 5 C px
Vector 203 Occ=0.000000D+00 E= 1.051791D+00
MO Center= 7.4D-01, -7.7D-01, -3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 4.677492 15 O s 64 4.542428 3 C s
91 -4.208628 4 C s 38 -3.580664 2 C px
69 -3.472040 3 C px 146 -2.733424 6 C px
363 -2.685202 14 N py 362 2.534114 14 N px
150 -2.507523 6 C px 93 -2.439557 4 C py
Vector 204 Occ=0.000000D+00 E= 1.063226D+00
MO Center= -7.1D-02, 6.6D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.290843 3 C s 392 -6.252870 15 O s
419 5.611250 16 O s 118 -5.112729 5 C s
145 5.075956 6 C s 91 -4.803995 4 C s
284 -4.807573 11 N s 37 -4.187827 2 C s
366 -3.917587 14 N px 311 3.696149 12 O s
Vector 205 Occ=0.000000D+00 E= 1.066337D+00
MO Center= 2.0D-01, 7.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 6.528780 13 O s 118 -5.715969 5 C s
176 -4.786161 7 N s 419 -4.660680 16 O s
366 4.094929 14 N px 91 4.050609 4 C s
150 -4.044605 6 C px 10 3.842140 1 C s
285 3.796070 11 N px 311 -3.245951 12 O s
Vector 206 Occ=0.000000D+00 E= 1.076794D+00
MO Center= -1.3D+00, -6.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.987941 5 C s 284 4.516404 11 N s
150 4.479057 6 C px 97 4.317326 4 C py
10 3.664248 1 C s 176 3.597672 7 N s
43 3.435091 2 C py 151 3.377613 6 C py
91 -3.267626 4 C s 124 -3.248728 5 C py
Vector 207 Occ=0.000000D+00 E= 1.078047D+00
MO Center= -2.1D-01, -2.7D-01, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.704302 5 C s 124 -4.894823 5 C py
284 4.740229 11 N s 97 4.502083 4 C py
361 -4.340454 14 N s 203 4.250718 8 O s
230 -3.915059 9 O s 69 -3.572606 3 C px
311 -3.299130 12 O s 123 -3.122151 5 C px
Vector 208 Occ=0.000000D+00 E= 1.087364D+00
MO Center= 4.2D-01, 1.1D+00, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.933069 15 O s 419 -3.785439 16 O s
362 2.889899 14 N px 91 -2.813812 4 C s
366 2.821528 14 N px 172 -2.550113 7 N s
203 2.462651 8 O s 123 2.381385 5 C px
124 2.368890 5 C py 150 -2.369426 6 C px
Vector 209 Occ=0.000000D+00 E= 1.089649D+00
MO Center= -8.9D-02, 1.9D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 7.924001 4 C s 119 -6.531965 5 C px
150 6.382606 6 C px 176 5.377439 7 N s
257 -5.304697 10 O s 92 -5.034928 4 C px
203 -4.655513 8 O s 123 -4.492652 5 C px
37 -4.468996 2 C s 365 3.556672 14 N s
Vector 210 Occ=0.000000D+00 E= 1.096103D+00
MO Center= 7.4D-01, 2.9D-01, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.481154 12 O s 285 -7.287712 11 N px
338 -6.815512 13 O s 118 6.447225 5 C s
91 -5.536374 4 C s 64 5.391117 3 C s
147 4.733406 6 C py 37 -4.445615 2 C s
281 -4.249751 11 N px 11 3.978671 1 C px
Vector 211 Occ=0.000000D+00 E= 1.111456D+00
MO Center= -1.9D-01, 8.1D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.801391 6 C s 176 6.249315 7 N s
91 -5.424068 4 C s 338 4.834043 13 O s
150 4.558908 6 C px 203 -3.999954 8 O s
16 -3.631034 1 C py 286 3.539557 11 N py
311 -3.429380 12 O s 37 -3.337344 2 C s
Vector 212 Occ=0.000000D+00 E= 1.120461D+00
MO Center= -9.6D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.080904 5 C py 37 -4.652289 2 C s
10 4.234103 1 C s 285 4.148990 11 N px
311 -4.037687 12 O s 145 -3.982937 6 C s
257 3.837574 10 O s 11 3.787062 1 C px
123 3.690686 5 C px 338 3.690246 13 O s
Vector 213 Occ=0.000000D+00 E= 1.125054D+00
MO Center= -9.8D-02, -2.3D-01, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.223479 4 C s 93 5.080412 4 C py
66 4.750035 3 C py 120 -4.473951 5 C py
257 -3.527202 10 O s 147 -3.332169 6 C py
230 -3.334402 9 O s 419 -3.277306 16 O s
38 -3.130020 2 C px 70 -3.131691 3 C py
Vector 214 Occ=0.000000D+00 E= 1.130117D+00
MO Center= -8.3D-01, -9.1D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 5.968988 9 O s 176 -5.121475 7 N s
419 4.458069 16 O s 118 -4.181322 5 C s
280 -3.921255 11 N s 366 -3.600773 14 N px
93 -3.295497 4 C py 178 3.138558 7 N py
146 3.022705 6 C px 152 2.988717 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.144210D+00
MO Center= 1.3D-01, 1.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 14.512604 4 C s 118 -9.542022 5 C s
119 -9.315695 5 C px 147 6.834842 6 C py
92 -6.578070 4 C px 12 5.631610 1 C py
10 -5.337185 1 C s 145 5.260480 6 C s
311 5.059243 12 O s 419 5.026221 16 O s
Vector 216 Occ=0.000000D+00 E= 1.149194D+00
MO Center= -1.2D-01, -1.3D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.550578 2 C s 284 -7.769962 11 N s
392 6.951226 15 O s 64 -6.554604 3 C s
145 -5.897899 6 C s 176 5.874320 7 N s
11 -5.731818 1 C px 365 -5.476447 14 N s
97 -5.026625 4 C py 338 4.819431 13 O s
Vector 217 Occ=0.000000D+00 E= 1.158446D+00
MO Center= -7.0D-01, -9.7D-02, -9.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 15.636198 4 C s 118 -10.445578 5 C s
64 -9.671261 3 C s 145 9.346428 6 C s
93 9.068969 4 C py 10 -8.393749 1 C s
66 8.417076 3 C py 120 -7.791165 5 C py
38 -6.722171 2 C px 146 6.479544 6 C px
Vector 218 Occ=0.000000D+00 E= 1.171004D+00
MO Center= -2.5D-02, 4.7D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 14.276289 6 C s 10 -8.569989 1 C s
118 -7.614465 5 C s 392 7.383354 15 O s
120 -6.577785 5 C py 38 -5.536466 2 C px
366 5.456406 14 N px 419 -5.274898 16 O s
146 5.056123 6 C px 176 4.985743 7 N s
Vector 219 Occ=0.000000D+00 E= 1.181539D+00
MO Center= -2.1D-01, -4.8D-01, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -20.859065 2 C s 64 20.732820 3 C s
10 19.614981 1 C s 91 -16.782312 4 C s
145 -13.674989 6 C s 65 -11.674657 3 C px
39 9.642876 2 C py 118 9.625913 5 C s
12 -9.318812 1 C py 93 -7.635335 4 C py
Vector 220 Occ=0.000000D+00 E= 1.185961D+00
MO Center= -4.4D-01, 2.6D-01, 3.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 4.725984 14 N s 172 -4.284029 7 N s
361 4.008806 14 N s 146 -3.614310 6 C px
145 -3.467804 6 C s 419 -2.994811 16 O s
10 2.899781 1 C s 43 -2.856383 2 C py
42 -2.399155 2 C px 91 2.314473 4 C s
Vector 221 Occ=0.000000D+00 E= 1.190658D+00
MO Center= -1.1D-01, 3.3D-01, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 26.342125 2 C s 10 -23.294399 1 C s
145 22.294133 6 C s 118 -21.152681 5 C s
64 -16.714853 3 C s 91 14.011824 4 C s
146 12.779470 6 C px 39 -12.278381 2 C py
120 -11.615478 5 C py 65 11.025171 3 C px
Vector 222 Occ=0.000000D+00 E= 1.196270D+00
MO Center= 1.3D-02, 2.9D-01, -2.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.372607 3 C s 39 4.771074 2 C py
70 4.355684 3 C py 366 -4.253624 14 N px
311 -4.204744 12 O s 419 3.920070 16 O s
455 3.928467 19 H s 16 -3.876666 1 C py
286 3.782165 11 N py 361 -3.764810 14 N s
Vector 223 Occ=0.000000D+00 E= 1.212742D+00
MO Center= 9.4D-01, -9.7D-01, 6.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 16.460486 5 C s 338 -14.077837 13 O s
311 13.497135 12 O s 285 -12.512909 11 N px
92 12.031729 4 C px 145 -11.109599 6 C s
286 -9.509268 11 N py 91 -8.919172 4 C s
119 8.267354 5 C px 70 -7.798019 3 C py
Vector 224 Occ=0.000000D+00 E= 1.220136D+00
MO Center= 1.0D+00, 1.9D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 -10.975945 6 C s 118 10.918248 5 C s
366 -6.804933 14 N px 37 -6.333249 2 C s
120 6.016740 5 C py 146 -5.845934 6 C px
419 5.139122 16 O s 66 5.007997 3 C py
392 -4.484253 15 O s 92 4.298926 4 C px
Vector 225 Occ=0.000000D+00 E= 1.238981D+00
MO Center= 4.6D-01, -1.4D-01, 3.1D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -7.970233 3 C py 37 7.748894 2 C s
284 6.634558 11 N s 92 -6.414184 4 C px
419 5.850333 16 O s 38 5.278748 2 C px
118 -5.209868 5 C s 91 -4.861558 4 C s
203 4.876557 8 O s 365 -4.522808 14 N s
Vector 226 Occ=0.000000D+00 E= 1.244153D+00
MO Center= 3.6D-01, 1.7D-01, 1.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.853867 3 C s 147 -6.604443 6 C py
38 -5.673516 2 C px 11 -5.492122 1 C px
392 4.797402 15 O s 39 4.702408 2 C py
366 4.147948 14 N px 91 -3.792037 4 C s
119 3.807259 5 C px 12 -3.752250 1 C py
Vector 227 Occ=0.000000D+00 E= 1.247743D+00
MO Center= 7.6D-01, 3.7D-01, 5.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 17.416536 3 C s 10 -15.557367 1 C s
38 -12.592633 2 C px 419 -8.292277 16 O s
37 -7.404121 2 C s 366 7.330157 14 N px
66 6.507497 3 C py 65 -6.410086 3 C px
39 5.803839 2 C py 147 5.226175 6 C py
Vector 228 Occ=0.000000D+00 E= 1.280380D+00
MO Center= -6.0D-01, 4.0D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.097374 6 C s 118 3.971494 5 C s
15 -3.596247 1 C px 146 3.562713 6 C px
91 -3.449269 4 C s 435 -3.162982 17 H s
92 3.107726 4 C px 12 3.033526 1 C py
69 -2.890598 3 C px 392 -2.872815 15 O s
Vector 229 Occ=0.000000D+00 E= 1.287306D+00
MO Center= 3.7D-01, -1.0D-01, -5.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.663258 3 C s 119 -11.830400 5 C px
92 -11.704388 4 C px 10 -10.153325 1 C s
93 -9.823301 4 C py 147 8.082600 6 C py
66 -6.448744 3 C py 118 -4.529842 5 C s
145 -4.473487 6 C s 120 4.316259 5 C py
Vector 230 Occ=0.000000D+00 E= 1.293550D+00
MO Center= 4.2D-01, -3.3D-02, 7.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 15.333164 3 C s 145 -12.329431 6 C s
92 -10.167421 4 C px 93 -9.206769 4 C py
119 -7.478554 5 C px 66 -5.939354 3 C py
39 5.040146 2 C py 120 5.061400 5 C py
338 4.881205 13 O s 118 -4.701079 5 C s
Vector 231 Occ=0.000000D+00 E= 1.307687D+00
MO Center= 3.3D-01, 1.7D-01, -4.5D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.762774 1 C s 145 -8.794839 6 C s
37 -6.015646 2 C s 147 -5.307783 6 C py
12 -5.216197 1 C py 38 5.060211 2 C px
338 3.450749 13 O s 97 -3.143275 4 C py
286 3.096170 11 N py 203 2.972579 8 O s
Vector 232 Occ=0.000000D+00 E= 1.319939D+00
MO Center= 2.4D-02, -4.5D-01, 2.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.869552 3 C s 338 7.602163 13 O s
311 -5.000674 12 O s 37 -4.818277 2 C s
285 4.624113 11 N px 93 -3.965945 4 C py
39 3.874634 2 C py 118 3.891509 5 C s
65 -3.758874 3 C px 281 3.776581 11 N px
Vector 233 Occ=0.000000D+00 E= 1.341320D+00
MO Center= -4.0D-01, -2.1D-02, -5.5D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 13.865884 5 C s 147 12.318347 6 C py
91 -11.890341 4 C s 11 10.008658 1 C px
37 -8.428825 2 C s 120 7.684033 5 C py
38 7.369307 2 C px 66 -5.728132 3 C py
12 4.459550 1 C py 93 -4.291608 4 C py
Vector 234 Occ=0.000000D+00 E= 1.356004D+00
MO Center= -2.1D-01, -5.3D-01, 1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.363826 3 C s 10 12.891367 1 C s
118 -11.783102 5 C s 91 -10.806894 4 C s
66 -9.667259 3 C py 92 -9.700578 4 C px
284 7.621472 11 N s 147 -7.223558 6 C py
93 -7.032177 4 C py 145 -6.787522 6 C s
Vector 235 Occ=0.000000D+00 E= 1.367871D+00
MO Center= -3.5D-01, 2.0D-01, 1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 8.847460 2 C px 66 -7.984622 3 C py
64 -7.480464 3 C s 338 -5.353176 13 O s
39 -5.273235 2 C py 37 5.020046 2 C s
11 4.744588 1 C px 12 4.637277 1 C py
284 4.642976 11 N s 92 -4.490868 4 C px
Vector 236 Occ=0.000000D+00 E= 1.398816D+00
MO Center= 1.5D-01, -3.1D-01, 5.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 7.505077 3 C py 92 7.157800 4 C px
119 6.373020 5 C px 93 6.042005 4 C py
455 -5.325144 19 H s 38 -5.081875 2 C px
37 -4.630882 2 C s 147 -4.371087 6 C py
120 -4.252569 5 C py 257 3.445530 10 O s
Vector 237 Occ=0.000000D+00 E= 1.402631D+00
MO Center= 5.2D-01, -1.3D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.024086 5 C s 147 8.365597 6 C py
145 -7.687466 6 C s 10 -7.395185 1 C s
64 6.746023 3 C s 120 6.477699 5 C py
119 -6.071984 5 C px 455 5.176210 19 H s
93 -4.431338 4 C py 38 -3.355023 2 C px
Vector 238 Occ=0.000000D+00 E= 1.412885D+00
MO Center= 4.3D-01, 8.1D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -7.441785 5 C s 37 6.864772 2 C s
66 -5.052369 3 C py 92 -4.984642 4 C px
38 2.960823 2 C px 365 -2.747996 14 N s
10 2.574963 1 C s 147 -2.566189 6 C py
145 2.345565 6 C s 284 2.308892 11 N s
Vector 239 Occ=0.000000D+00 E= 1.425440D+00
MO Center= 1.0D+00, 1.4D+00, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.604476 5 C s 37 -4.665626 2 C s
147 2.903132 6 C py 92 2.574007 4 C px
11 2.114442 1 C px 66 1.999660 3 C py
365 1.773357 14 N s 91 -1.653868 4 C s
120 1.565984 5 C py 10 -1.384276 1 C s
Vector 240 Occ=0.000000D+00 E= 1.438508D+00
MO Center= -3.8D-02, 2.2D-01, -1.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.343030 2 C s 91 4.279381 4 C s
118 -3.659660 5 C s 311 -2.959878 12 O s
92 -2.857107 4 C px 119 -2.817546 5 C px
338 2.225697 13 O s 281 2.144428 11 N px
64 -2.124251 3 C s 39 -2.029141 2 C py
Vector 241 Occ=0.000000D+00 E= 1.459013D+00
MO Center= 1.9D-01, -7.7D-01, 1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.053388 2 C px 311 -6.588675 12 O s
11 6.263563 1 C px 66 -5.566333 3 C py
119 -4.903904 5 C px 92 -4.728074 4 C px
147 4.704878 6 C py 64 -4.547983 3 C s
284 3.845887 11 N s 455 3.666472 19 H s
Vector 242 Occ=0.000000D+00 E= 1.494155D+00
MO Center= -8.2D-01, -2.7D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.276066 6 C s 64 -4.814410 3 C s
176 -4.359221 7 N s 38 4.306556 2 C px
284 4.244113 11 N s 11 4.152135 1 C px
338 -4.064916 13 O s 365 3.329137 14 N s
12 3.251874 1 C py 172 -3.190418 7 N s
Vector 243 Occ=0.000000D+00 E= 1.504769D+00
MO Center= -1.4D-01, -8.7D-02, -3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.789913 7 N s 38 4.580681 2 C px
64 -4.201528 3 C s 12 3.929952 1 C py
284 3.924429 11 N s 145 3.210015 6 C s
147 3.134919 6 C py 66 -3.118436 3 C py
37 3.093870 2 C s 11 3.054430 1 C px
Vector 244 Occ=0.000000D+00 E= 1.523771D+00
MO Center= 2.4D-01, 1.2D+00, -2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 11.988397 2 C px 66 -11.068092 3 C py
11 10.768140 1 C px 147 9.014557 6 C py
92 -7.854144 4 C px 119 -7.095392 5 C px
118 5.629665 5 C s 91 -5.250811 4 C s
120 5.142085 5 C py 93 -4.507249 4 C py
Vector 245 Occ=0.000000D+00 E= 1.531752D+00
MO Center= -1.0D+00, -3.0D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 10.798950 7 N s 203 -7.035136 8 O s
147 -5.632783 6 C py 91 -4.579754 4 C s
119 4.581515 5 C px 150 4.518496 6 C px
93 3.827896 4 C py 10 3.551484 1 C s
365 -3.324649 14 N s 120 -3.294441 5 C py
Vector 246 Occ=0.000000D+00 E= 1.540595D+00
MO Center= -1.4D+00, 3.6D-01, 1.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 10.380672 7 N s 10 -6.913314 1 C s
230 -5.839874 9 O s 91 5.483545 4 C s
365 5.208885 14 N s 39 -4.615077 2 C py
150 4.516382 6 C px 38 -3.806722 2 C px
361 3.773430 14 N s 37 3.640049 2 C s
Vector 247 Occ=0.000000D+00 E= 1.542933D+00
MO Center= 5.6D-01, -8.6D-01, 5.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.644368 5 C s 91 -6.071182 4 C s
64 5.326390 3 C s 311 5.055775 12 O s
338 -4.984992 13 O s 285 -4.157862 11 N px
65 -3.371518 3 C px 172 -3.028711 7 N s
69 -3.001243 3 C px 145 -2.814813 6 C s
Vector 248 Occ=0.000000D+00 E= 1.550481D+00
MO Center= -3.0D-01, 8.6D-01, 2.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 5.732432 1 C py 361 5.527601 14 N s
118 5.230473 5 C s 147 4.948266 6 C py
39 -4.751607 2 C py 91 -4.529910 4 C s
172 4.174866 7 N s 230 3.236451 9 O s
146 3.082418 6 C px 10 -2.903695 1 C s
Vector 249 Occ=0.000000D+00 E= 1.563257D+00
MO Center= 5.1D-01, 1.6D+00, -6.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 10.355631 14 N s 419 -5.712710 16 O s
43 -4.787889 2 C py 146 4.661830 6 C px
172 4.525988 7 N s 392 -4.094795 15 O s
119 -3.838850 5 C px 361 -3.466517 14 N s
16 3.258934 1 C py 415 3.255460 16 O s
Vector 250 Occ=0.000000D+00 E= 1.569772D+00
MO Center= 7.7D-01, -1.0D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 11.437033 11 N s 365 7.462948 14 N s
69 5.701798 3 C px 338 -5.449990 13 O s
392 -5.026526 15 O s 93 4.924424 4 C py
96 -4.847241 4 C px 176 -4.755818 7 N s
150 -4.210234 6 C px 66 4.173217 3 C py
Vector 251 Occ=0.000000D+00 E= 1.581721D+00
MO Center= 9.8D-01, -4.2D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 9.728407 11 N s 365 -9.543421 14 N s
91 7.151336 4 C s 280 -6.687585 11 N s
338 -6.408065 13 O s 147 5.753911 6 C py
43 5.664683 2 C py 11 5.578570 1 C px
419 5.065780 16 O s 37 -4.937190 2 C s
Vector 252 Occ=0.000000D+00 E= 1.599999D+00
MO Center= -6.4D-02, 1.3D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 10.619207 3 C py 38 -8.931347 2 C px
284 8.959076 11 N s 93 8.131108 4 C py
92 7.486176 4 C px 147 -7.444549 6 C py
119 6.925212 5 C px 11 -6.805956 1 C px
392 6.714544 15 O s 365 -6.028804 14 N s
Vector 253 Occ=0.000000D+00 E= 1.602273D+00
MO Center= 5.6D-01, -2.0D-01, -1.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.527368 1 C s 365 2.840807 14 N s
64 -2.769273 3 C s 230 2.565777 9 O s
176 -2.409311 7 N s 16 2.091545 1 C py
38 2.085794 2 C px 37 -1.967128 2 C s
419 -1.961924 16 O s 11 1.895704 1 C px
Vector 254 Occ=0.000000D+00 E= 1.616536D+00
MO Center= 6.3D-01, 6.2D-01, -1.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.438140 3 C s 203 -3.504179 8 O s
118 -3.120722 5 C s 93 -2.056059 4 C py
145 2.009037 6 C s 230 1.972293 9 O s
253 1.963725 10 O s 37 -1.896003 2 C s
176 1.826932 7 N s 178 1.764845 7 N py
Vector 255 Occ=0.000000D+00 E= 1.623889D+00
MO Center= 5.1D-01, 4.8D-01, 4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 13.512234 3 C s 91 -6.903711 4 C s
365 -5.944384 14 N s 37 -5.761219 2 C s
176 4.534258 7 N s 419 4.499964 16 O s
39 4.142488 2 C py 230 -3.668191 9 O s
65 -3.297714 3 C px 43 3.059434 2 C py
Vector 256 Occ=0.000000D+00 E= 1.631250D+00
MO Center= -3.9D-01, 6.8D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.538142 1 C s 145 -9.482864 6 C s
419 8.930466 16 O s 392 -8.337608 15 O s
37 -8.043648 2 C s 366 -7.810663 14 N px
118 6.816485 5 C s 284 -5.537373 11 N s
311 5.511820 12 O s 15 -4.282374 1 C px
Vector 257 Occ=0.000000D+00 E= 1.639678D+00
MO Center= 3.4D-01, 4.1D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 21.307243 2 C s 64 -17.848092 3 C s
10 -15.016393 1 C s 91 14.147185 4 C s
118 -10.087985 5 C s 145 9.880930 6 C s
11 -6.541835 1 C px 65 4.796402 3 C px
338 -4.708108 13 O s 392 -4.077762 15 O s
Vector 258 Occ=0.000000D+00 E= 1.646046D+00
MO Center= -1.8D+00, 4.0D-01, -8.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 -7.577628 9 O s 145 7.479465 6 C s
203 6.842744 8 O s 419 -6.640083 16 O s
10 -5.310231 1 C s 366 4.900176 14 N px
64 4.042650 3 C s 392 4.060723 15 O s
179 4.035449 7 N pz 178 -3.852322 7 N py
Vector 259 Occ=0.000000D+00 E= 1.679844D+00
MO Center= 5.3D-01, 1.4D+00, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 8.301658 15 O s 419 -7.563023 16 O s
91 7.170984 4 C s 145 -7.121055 6 C s
366 6.927810 14 N px 119 -5.964743 5 C px
147 5.643947 6 C py 172 5.047268 7 N s
38 4.881003 2 C px 284 -4.774596 11 N s
Vector 260 Occ=0.000000D+00 E= 1.691926D+00
MO Center= -1.4D+00, -6.9D-02, -3.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 9.070907 4 C s 118 -6.350258 5 C s
230 -5.422760 9 O s 145 4.861964 6 C s
147 -3.945780 6 C py 203 3.962796 8 O s
174 3.885109 7 N py 226 3.819578 9 O s
178 -3.661698 7 N py 199 -3.678236 8 O s
Vector 261 Occ=0.000000D+00 E= 1.700898D+00
MO Center= -3.6D-01, 3.5D-01, -6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 14.029876 2 C s 361 -6.847419 14 N s
64 -6.352912 3 C s 10 -5.955072 1 C s
93 5.494391 4 C py 146 5.482462 6 C px
363 5.065555 14 N py 311 -4.956911 12 O s
120 -4.294688 5 C py 338 4.289431 13 O s
Vector 262 Occ=0.000000D+00 E= 1.714518D+00
MO Center= -1.3D+00, -4.3D-01, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.327982 1 C s 145 -11.951185 6 C s
37 -9.177178 2 C s 120 6.972281 5 C py
146 -6.547777 6 C px 176 -6.420784 7 N s
91 -6.379680 4 C s 64 6.048884 3 C s
203 5.233025 8 O s 12 -4.520235 1 C py
Vector 263 Occ=0.000000D+00 E= 1.740659D+00
MO Center= -1.1D-01, -1.3D+00, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -7.410239 12 O s 92 6.767396 4 C px
285 5.684174 11 N px 338 5.599191 13 O s
280 -5.385233 11 N s 282 -4.988611 11 N py
91 4.847479 4 C s 66 4.385833 3 C py
38 -4.277034 2 C px 146 3.908820 6 C px
Vector 264 Occ=0.000000D+00 E= 1.775473D+00
MO Center= 6.7D-03, 5.1D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 25.758992 1 C s 145 -19.402295 6 C s
37 -16.769659 2 C s 64 12.665554 3 C s
91 -12.489536 4 C s 118 10.764664 5 C s
39 10.583689 2 C py 12 -10.451049 1 C py
119 9.580062 5 C px 147 -9.335234 6 C py
Vector 265 Occ=0.000000D+00 E= 1.778133D+00
MO Center= 8.6D-01, 3.0D-01, 4.0D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 22.163827 3 C s 91 -13.986939 4 C s
37 -12.483370 2 C s 10 8.178965 1 C s
93 -7.092099 4 C py 39 6.616743 2 C py
65 -5.546698 3 C px 145 -5.443090 6 C s
338 -5.287391 13 O s 38 5.029531 2 C px
Vector 266 Occ=0.000000D+00 E= 1.800314D+00
MO Center= 1.0D+00, 1.5D-01, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 24.277626 1 C s 145 -17.286906 6 C s
38 10.653422 2 C px 37 -9.563674 2 C s
93 -7.707323 4 C py 66 -6.076030 3 C py
120 5.562887 5 C py 280 -5.461085 11 N s
11 5.246224 1 C px 12 -4.960432 1 C py
Vector 267 Occ=0.000000D+00 E= 1.808969D+00
MO Center= -1.5D+00, -2.5D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.930880 6 C s 172 -6.418588 7 N s
10 -3.822253 1 C s 176 3.435320 7 N s
118 -3.063184 5 C s 361 -2.454431 14 N s
120 -2.161777 5 C py 226 2.076870 9 O s
199 1.988060 8 O s 92 -1.888962 4 C px
Vector 268 Occ=0.000000D+00 E= 1.842292D+00
MO Center= 6.7D-01, -4.0D-03, -1.4D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.658814 3 C s 37 -9.207946 2 C s
118 -9.192984 5 C s 92 -8.225838 4 C px
361 5.569094 14 N s 280 4.279282 11 N s
10 3.971723 1 C s 307 -3.619951 12 O s
119 -3.597700 5 C px 282 3.565668 11 N py
Vector 269 Occ=0.000000D+00 E= 1.854780D+00
MO Center= 8.3D-01, 5.7D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 25.032382 3 C s 93 -10.710543 4 C py
10 -9.568317 1 C s 39 8.666701 2 C py
38 -8.549879 2 C px 65 -6.363899 3 C px
362 6.242113 14 N px 92 -6.077796 4 C px
91 -5.773139 4 C s 361 -5.721510 14 N s
Vector 270 Occ=0.000000D+00 E= 1.871949D+00
MO Center= -3.3D-01, -6.7D-01, 6.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 13.850311 5 C s 91 -8.943318 4 C s
64 8.411903 3 C s 92 7.370626 4 C px
37 -7.215814 2 C s 120 5.279013 5 C py
145 -4.954177 6 C s 119 4.174264 5 C px
93 -4.106351 4 C py 361 4.068163 14 N s
Vector 271 Occ=0.000000D+00 E= 1.886095D+00
MO Center= 3.6D-01, 1.1D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 12.647328 5 C s 91 -7.377479 4 C s
92 6.411928 4 C px 146 -4.816593 6 C px
37 -4.547147 2 C s 119 4.152569 5 C px
120 3.584034 5 C py 145 -3.510765 6 C s
361 2.963433 14 N s 10 2.597890 1 C s
Vector 272 Occ=0.000000D+00 E= 1.889156D+00
MO Center= -4.0D-01, -1.2D+00, -1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.920703 5 C s 64 12.430862 3 C s
91 -10.865032 4 C s 145 -8.883510 6 C s
92 7.628925 4 C px 120 6.473472 5 C py
37 -5.931059 2 C s 93 -5.518533 4 C py
38 -4.842540 2 C px 65 -4.512939 3 C px
Vector 273 Occ=0.000000D+00 E= 1.902555D+00
MO Center= 2.9D-01, -4.3D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.620526 3 C s 93 -6.896566 4 C py
145 -4.757029 6 C s 91 -3.464503 4 C s
65 -3.211524 3 C px 119 -3.107536 5 C px
120 3.048198 5 C py 92 -2.960430 4 C px
66 -2.763272 3 C py 281 2.689466 11 N px
Vector 274 Occ=0.000000D+00 E= 1.925074D+00
MO Center= 1.1D+00, 7.4D-02, 2.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 12.877476 4 C s 10 -10.634460 1 C s
38 -6.752372 2 C px 145 6.539956 6 C s
361 5.872029 14 N s 280 -5.266939 11 N s
118 -5.123555 5 C s 66 4.972627 3 C py
146 4.800299 6 C px 120 -3.567811 5 C py
Vector 275 Occ=0.000000D+00 E= 1.956229D+00
MO Center= 3.0D-01, -6.7D-01, 2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 20.039057 4 C s 10 -12.772285 1 C s
145 12.270968 6 C s 118 -11.839751 5 C s
64 -8.495684 3 C s 146 6.768706 6 C px
120 -6.701347 5 C py 119 -6.223405 5 C px
65 4.880528 3 C px 12 4.637651 1 C py
Vector 276 Occ=0.000000D+00 E= 1.978016D+00
MO Center= -8.3D-01, -7.1D-01, 3.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.665850 5 C s 91 -7.501736 4 C s
120 4.476123 5 C py 147 4.366746 6 C py
64 4.062224 3 C s 145 -3.833957 6 C s
146 -2.903869 6 C px 93 -2.862856 4 C py
37 -2.554994 2 C s 65 -2.167448 3 C px
Vector 277 Occ=0.000000D+00 E= 1.979491D+00
MO Center= 1.2D+00, 2.8D+00, -6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -1.677813 5 C s 10 1.598887 1 C s
91 1.581010 4 C s 64 -1.209623 3 C s
147 -1.214432 6 C py 44 -1.093599 2 C pz
368 0.944580 14 N pz 375 -0.947964 14 N d -1
364 -0.922270 14 N pz 120 -0.786969 5 C py
Vector 278 Occ=0.000000D+00 E= 1.995888D+00
MO Center= -5.9D-01, -7.3D-02, -2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.624339 5 C s 147 3.399885 6 C py
37 -2.347172 2 C s 91 -2.285187 4 C s
434 -2.286138 17 H s 12 2.180620 1 C py
27 -2.134228 1 C d 2 176 -2.073180 7 N s
361 2.037786 14 N s 120 1.871510 5 C py
Vector 279 Occ=0.000000D+00 E= 2.068021D+00
MO Center= -6.4D-01, -5.0D-01, 2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -6.079378 2 C s 10 5.616916 1 C s
146 -2.344604 6 C px 361 1.768316 14 N s
147 -1.746933 6 C py 11 1.726287 1 C px
280 -1.574489 11 N s 64 1.454426 3 C s
145 -1.385018 6 C s 119 1.339656 5 C px
Vector 280 Occ=0.000000D+00 E= 2.098104D+00
MO Center= 8.4D-02, 1.1D-01, -1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.855726 1 C s 37 -9.584009 2 C s
145 -6.345853 6 C s 64 5.707893 3 C s
91 -5.439571 4 C s 146 -4.217572 6 C px
147 -3.458180 6 C py 12 -3.420236 1 C py
120 3.433142 5 C py 118 3.302511 5 C s
Vector 281 Occ=0.000000D+00 E= 2.142619D+00
MO Center= 1.1D+00, -5.7D-01, -1.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.914429 4 C s 280 -2.330445 11 N s
257 2.120410 10 O s 455 -1.906290 19 H s
10 -1.885761 1 C s 64 -1.788444 3 C s
454 1.594516 19 H s 284 -1.348256 11 N s
434 -1.345294 17 H s 37 1.300008 2 C s
Vector 282 Occ=0.000000D+00 E= 2.155651D+00
MO Center= 8.0D-03, -1.5D+00, 5.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.497970 11 N s 257 -4.004576 10 O s
91 -3.069559 4 C s 455 3.027808 19 H s
454 -2.988105 19 H s 284 2.911768 11 N s
255 -2.406311 10 O py 120 -2.385981 5 C py
334 -2.216770 13 O s 146 2.183470 6 C px
Vector 283 Occ=0.000000D+00 E= 2.181254D+00
MO Center= -1.2D+00, -9.8D-02, 9.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.767277 2 C s 64 -3.017218 3 C s
145 -2.922258 6 C s 280 2.796402 11 N s
93 2.658858 4 C py 118 2.537626 5 C s
176 -2.459389 7 N s 455 2.332590 19 H s
257 -2.078472 10 O s 444 -2.057912 18 H s
Vector 284 Occ=0.000000D+00 E= 2.198311D+00
MO Center= 3.7D-01, 4.8D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.343095 2 C s 145 -2.212645 6 C s
118 1.807936 5 C s 64 -1.551728 3 C s
93 1.467570 4 C py 176 -1.355642 7 N s
280 1.317084 11 N s 172 1.230596 7 N s
455 1.126048 19 H s 11 -1.088983 1 C px
Vector 285 Occ=0.000000D+00 E= 2.277990D+00
MO Center= -1.3D+00, -3.0D-01, -5.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 6.086999 5 C py 37 -5.478959 2 C s
64 5.456408 3 C s 145 -4.971408 6 C s
253 3.930110 10 O s 257 3.919638 10 O s
280 -3.837653 11 N s 93 -3.647815 4 C py
146 -3.425424 6 C px 118 3.235161 5 C s
Vector 286 Occ=0.000000D+00 E= 2.304482D+00
MO Center= -8.3D-01, -1.3D+00, 1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.445916 10 O s 10 8.273199 1 C s
64 6.572805 3 C s 145 -5.771199 6 C s
120 5.331386 5 C py 37 -5.049755 2 C s
91 -5.066202 4 C s 254 4.453371 10 O px
93 -3.969090 4 C py 118 -3.816936 5 C s
Vector 287 Occ=0.000000D+00 E= 2.367487D+00
MO Center= 4.6D-01, -1.3D+00, 1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 10.217178 5 C s 91 -8.845296 4 C s
37 -6.874454 2 C s 10 6.281228 1 C s
92 4.611080 4 C px 119 4.593520 5 C px
145 -4.351473 6 C s 146 -4.038103 6 C px
334 -3.901760 13 O s 444 3.612021 18 H s
Vector 288 Occ=0.000000D+00 E= 2.383863D+00
MO Center= -1.9D+00, -7.2D-01, -3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.312292 5 C s 172 4.440326 7 N s
120 -3.826087 5 C py 253 -3.718383 10 O s
257 -3.388903 10 O s 199 -3.160330 8 O s
226 -2.762488 9 O s 64 -2.605785 3 C s
361 2.510020 14 N s 173 -2.410185 7 N px
Vector 289 Occ=0.000000D+00 E= 2.399232D+00
MO Center= -1.8D+00, -1.2D+00, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.375269 5 C s 257 -4.947054 10 O s
172 -3.755177 7 N s 120 -3.519727 5 C py
253 -3.374158 10 O s 226 3.352789 9 O s
124 -3.063837 5 C py 255 -2.840172 10 O py
173 2.580507 7 N px 199 2.406919 8 O s
Vector 290 Occ=0.000000D+00 E= 2.432867D+00
MO Center= 1.3D+00, 1.8D+00, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 9.434935 14 N s 388 -4.690678 15 O s
145 4.553009 6 C s 118 -4.069810 5 C s
280 3.594301 11 N s 415 -3.492846 16 O s
307 -3.353708 12 O s 91 3.306925 4 C s
12 3.209911 1 C py 390 2.539890 15 O py
Vector 291 Occ=0.000000D+00 E= 2.449815D+00
MO Center= -1.3D+00, -6.9D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.677964 11 N s 226 -4.462508 9 O s
199 3.999538 8 O s 334 -3.999074 13 O s
174 -3.455963 7 N py 175 3.385088 7 N pz
37 3.177806 2 C s 203 2.701393 8 O s
230 -2.655396 9 O s 284 -2.624817 11 N s
Vector 292 Occ=0.000000D+00 E= 2.453518D+00
MO Center= 5.2D-01, -6.7D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.720784 11 N s 307 -4.757189 12 O s
361 -4.042760 14 N s 37 3.611081 2 C s
199 -3.494163 8 O s 66 -3.443641 3 C py
91 -3.240918 4 C s 415 3.089384 16 O s
308 3.052128 12 O px 334 -3.000801 13 O s
Vector 293 Occ=0.000000D+00 E= 2.466756D+00
MO Center= 1.3D+00, 1.2D+00, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.983873 1 C s 38 6.155468 2 C px
415 6.059080 16 O s 362 -5.780166 14 N px
388 -4.435337 15 O s 416 -3.687761 16 O px
66 -3.633398 3 C py 281 3.142929 11 N px
145 -3.050232 6 C s 11 2.797515 1 C px
Vector 294 Occ=0.000000D+00 E= 2.493297D+00
MO Center= 1.4D+00, -6.1D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.801939 3 C s 281 6.927833 11 N px
307 -6.310964 12 O s 93 -5.434969 4 C py
334 5.334312 13 O s 92 -5.249915 4 C px
362 4.029374 14 N px 388 3.988292 15 O s
282 3.872924 11 N py 308 3.717273 12 O px
Vector 295 Occ=0.000000D+00 E= 2.508031D+00
MO Center= 1.8D-02, 1.3D-01, -8.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.425573 3 C s 199 -1.808419 8 O s
226 1.773636 9 O s 175 -1.622503 7 N pz
174 1.593270 7 N py 203 -1.473374 8 O s
120 1.426024 5 C py 93 -1.374196 4 C py
253 1.345010 10 O s 91 -1.311854 4 C s
Vector 296 Occ=0.000000D+00 E= 2.527046D+00
MO Center= -5.5D-02, -1.1D+00, -2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 5.804607 11 N s 91 -4.507656 4 C s
92 -3.869607 4 C px 455 3.750154 19 H s
257 -3.339358 10 O s 66 -3.054149 3 C py
145 -3.027144 6 C s 311 -2.746949 12 O s
361 -2.759034 14 N s 454 -2.619985 19 H s
Vector 297 Occ=0.000000D+00 E= 2.565230D+00
MO Center= 1.4D-01, 1.2D+00, -5.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -5.421963 14 N px 176 5.088178 7 N s
284 -4.572359 11 N s 38 3.621478 2 C px
415 3.416412 16 O s 388 -3.317250 15 O s
392 -3.003668 15 O s 419 3.006717 16 O s
119 -2.702300 5 C px 91 2.427845 4 C s
Vector 298 Occ=0.000000D+00 E= 2.579703D+00
MO Center= -1.8D+00, 6.7D-02, 7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 7.252181 7 N s 38 -3.207487 2 C px
362 2.719703 14 N px 172 -2.672925 7 N s
226 2.684876 9 O s 150 2.486250 6 C px
64 2.358954 3 C s 173 2.207114 7 N px
419 -2.173687 16 O s 203 -2.108971 8 O s
Vector 299 Occ=0.000000D+00 E= 2.611710D+00
MO Center= 1.1D+00, 2.6D+00, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 9.413814 14 N s 37 -6.322990 2 C s
118 5.387022 5 C s 92 3.397741 4 C px
419 -2.860965 16 O s 66 2.836145 3 C py
392 -2.829217 15 O s 43 -2.792708 2 C py
280 -2.329207 11 N s 23 2.111168 1 C d -2
Vector 300 Occ=0.000000D+00 E= 2.663667D+00
MO Center= 6.3D-01, -1.2D+00, 2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 4.123211 19 H s 257 -3.721494 10 O s
311 3.729266 12 O s 150 3.473392 6 C px
285 -3.457361 11 N px 123 -3.222515 5 C px
64 2.744269 3 C s 108 2.751798 4 C d 2
97 -2.690357 4 C py 96 2.572521 4 C px
Vector 301 Occ=0.000000D+00 E= 2.677905D+00
MO Center= 7.4D-01, -2.1D+00, 4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 5.830697 11 N s 338 -5.205283 13 O s
91 -4.530963 4 C s 454 4.524019 19 H s
93 4.432210 4 C py 253 -4.174921 10 O s
281 -3.438637 11 N px 118 3.354086 5 C s
64 -3.127116 3 C s 280 2.938960 11 N s
Vector 302 Occ=0.000000D+00 E= 2.724832D+00
MO Center= 7.8D-01, 2.7D-01, -4.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.274041 2 C s 36 -1.240822 2 C pz
90 1.217495 4 C pz 10 -1.157488 1 C s
145 0.917415 6 C s 32 0.878213 2 C pz
86 -0.858557 4 C pz 118 -0.843861 5 C s
172 0.730267 7 N s 203 -0.687247 8 O s
Vector 303 Occ=0.000000D+00 E= 2.746152D+00
MO Center= 6.2D-01, 6.1D-01, -7.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.336186 3 C pz 9 -1.039191 1 C pz
64 -0.955907 3 C s 59 -0.939539 3 C pz
176 -0.932107 7 N s 5 0.732148 1 C pz
147 0.657899 6 C py 91 0.639595 4 C s
12 0.613518 1 C py 145 0.581312 6 C s
Vector 304 Occ=0.000000D+00 E= 2.780609D+00
MO Center= -4.1D-01, -8.0D-02, -9.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.565684 5 C s 37 -2.256078 2 C s
11 2.193575 1 C px 146 -1.575698 6 C px
392 -1.333176 15 O s 145 -1.305940 6 C s
147 1.295033 6 C py 434 1.295465 17 H s
120 1.255673 5 C py 176 -1.250941 7 N s
Vector 305 Occ=0.000000D+00 E= 2.806268D+00
MO Center= -7.4D-01, 6.1D-02, -5.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.992149 5 C s 145 -3.038880 6 C s
37 -2.920470 2 C s 146 -2.636945 6 C px
91 -2.251117 4 C s 120 2.159738 5 C py
64 1.990655 3 C s 11 1.957163 1 C px
96 1.875093 4 C px 12 -1.849760 1 C py
Vector 306 Occ=0.000000D+00 E= 2.835620D+00
MO Center= 6.6D-01, 4.7D-01, -1.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.679462 3 C px 366 -3.775396 14 N px
91 3.609788 4 C s 64 -3.343436 3 C s
392 -3.330837 15 O s 419 3.239410 16 O s
150 2.932805 6 C px 444 -2.713052 18 H s
93 2.670638 4 C py 434 2.577053 17 H s
Vector 307 Occ=0.000000D+00 E= 2.844096D+00
MO Center= 1.4D-01, 8.1D-01, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.702873 2 C s 10 -5.114600 1 C s
91 3.997314 4 C s 65 3.953044 3 C px
12 3.485153 1 C py 39 -3.180333 2 C py
11 -3.114645 1 C px 64 -2.909868 3 C s
38 -2.389148 2 C px 146 2.386320 6 C px
Vector 308 Occ=0.000000D+00 E= 2.876322D+00
MO Center= -1.5D-01, -1.4D+00, 6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 4.730759 19 H s 10 3.938338 1 C s
91 -3.917139 4 C s 64 3.594103 3 C s
119 3.498084 5 C px 338 3.498733 13 O s
97 -3.443567 4 C py 286 3.451037 11 N py
70 3.160696 3 C py 65 -2.992483 3 C px
Vector 309 Occ=0.000000D+00 E= 2.945422D+00
MO Center= 9.6D-02, -4.7D-01, 1.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 3.760543 6 C py 10 -3.262137 1 C s
91 2.990915 4 C s 64 -2.705439 3 C s
366 -2.496191 14 N px 119 -2.457221 5 C px
39 -2.404755 2 C py 284 2.341403 11 N s
392 -2.104245 15 O s 419 2.093595 16 O s
Vector 310 Occ=0.000000D+00 E= 2.984779D+00
MO Center= 1.8D-01, 2.5D-01, -9.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.802759 2 C pz 36 -0.788074 2 C pz
9 0.784047 1 C pz 117 0.775357 5 C pz
63 0.734554 3 C pz 90 -0.722788 4 C pz
71 0.694258 3 C pz 118 0.672238 5 C s
98 -0.652888 4 C pz 17 0.632888 1 C pz
Vector 311 Occ=0.000000D+00 E= 3.015478D+00
MO Center= 4.9D-02, 1.6D-01, -1.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.232465 7 N s 172 1.344394 7 N s
10 -1.302582 1 C s 203 -1.308703 8 O s
230 -0.964247 9 O s 147 0.782431 6 C py
199 -0.724969 8 O s 253 -0.725399 10 O s
91 0.715530 4 C s 118 0.650183 5 C s
Vector 312 Occ=0.000000D+00 E= 3.071260D+00
MO Center= 6.0D-02, 1.5D-01, 6.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.275303 5 C s 10 -1.692225 1 C s
120 0.996677 5 C py 92 0.941728 4 C px
148 -0.911028 6 C pz 144 0.882042 6 C pz
147 0.885839 6 C py 38 -0.876832 2 C px
145 -0.829301 6 C s 40 -0.680680 2 C pz
Vector 313 Occ=0.000000D+00 E= 3.116593D+00
MO Center= 2.0D-01, 3.1D-01, -1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.955813 7 N s 145 1.758415 6 C s
172 -1.516046 7 N s 11 -1.465635 1 C px
119 1.269755 5 C px 69 -1.261092 3 C px
455 1.230710 19 H s 434 -1.216698 17 H s
38 -1.177218 2 C px 118 -1.175596 5 C s
Vector 314 Occ=0.000000D+00 E= 3.148818D+00
MO Center= 3.2D-01, 5.6D-01, -1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.411958 2 C s 118 -3.228561 5 C s
361 -2.845834 14 N s 145 2.618340 6 C s
365 2.626660 14 N s 10 -2.384814 1 C s
70 -2.156222 3 C py 43 1.869913 2 C py
64 -1.791933 3 C s 146 1.767558 6 C px
Vector 315 Occ=0.000000D+00 E= 3.174209D+00
MO Center= -2.0D-01, 1.7D-02, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.853031 5 C px 64 2.677999 3 C s
147 2.324334 6 C py 10 -2.207376 1 C s
93 -1.648650 4 C py 120 1.556316 5 C py
92 -1.410295 4 C px 145 -1.404456 6 C s
172 -1.375075 7 N s 434 1.311102 17 H s
Vector 316 Occ=0.000000D+00 E= 3.185748D+00
MO Center= -2.4D-01, 4.4D-01, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.308058 6 C s 64 -5.645738 3 C s
91 4.919709 4 C s 37 4.531111 2 C s
118 -4.041733 5 C s 39 -3.797807 2 C py
12 3.217919 1 C py 65 3.216253 3 C px
10 -3.139991 1 C s 146 2.681526 6 C px
Vector 317 Occ=0.000000D+00 E= 3.204625D+00
MO Center= 3.3D-02, 4.7D-01, -2.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.828328 1 C s 145 -1.330974 6 C s
118 -1.230776 5 C s 38 1.017371 2 C px
361 -1.011221 14 N s 64 0.994395 3 C s
92 -0.993763 4 C px 12 -0.950155 1 C py
39 0.936917 2 C py 280 0.834078 11 N s
Vector 318 Occ=0.000000D+00 E= 3.219597D+00
MO Center= 2.6D-01, 3.2D-01, -6.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -6.695588 5 C s 37 6.229651 2 C s
92 -4.986262 4 C px 91 3.995541 4 C s
119 -3.546294 5 C px 146 3.360183 6 C px
10 -2.835872 1 C s 65 2.594625 3 C px
11 -2.217479 1 C px 444 -2.112681 18 H s
Vector 319 Occ=0.000000D+00 E= 3.236794D+00
MO Center= 1.1D-02, -2.7D-01, 6.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -2.846416 11 N s 64 2.603645 3 C s
10 -2.196954 1 C s 91 2.094710 4 C s
38 -1.962446 2 C px 37 -1.710500 2 C s
93 -1.545428 4 C py 92 1.311786 4 C px
176 -1.308903 7 N s 281 1.291765 11 N px
Vector 320 Occ=0.000000D+00 E= 3.241110D+00
MO Center= 5.4D-03, -3.9D-01, -2.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.693288 1 C s 280 3.183261 11 N s
91 -3.045798 4 C s 38 2.169444 2 C px
172 -1.669572 7 N s 66 -1.582587 3 C py
92 -1.530349 4 C px 176 1.519732 7 N s
64 -1.358425 3 C s 434 -1.357569 17 H s
Vector 321 Occ=0.000000D+00 E= 3.288097D+00
MO Center= 7.2D-02, 1.7D-01, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.029195 6 C s 172 -0.951364 7 N s
199 0.740374 8 O s 10 -0.717335 1 C s
40 0.705239 2 C pz 203 0.623580 8 O s
73 0.558041 3 C d -1 21 -0.531472 1 C d 1
78 -0.526756 3 C d -1 94 -0.525915 4 C pz
Vector 322 Occ=0.000000D+00 E= 3.318122D+00
MO Center= -2.0D-01, -2.0D-01, 2.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.123397 2 C s 10 -4.286909 1 C s
38 -2.894402 2 C px 11 -2.820894 1 C px
253 -2.474212 10 O s 65 1.394410 3 C px
116 -1.339591 5 C py 147 -1.323149 6 C py
43 -1.315602 2 C py 124 -1.249082 5 C py
Vector 323 Occ=0.000000D+00 E= 3.324320D+00
MO Center= -1.4D-01, -1.9D-01, -3.0D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.634498 2 C s 253 -2.092170 10 O s
92 -1.924655 4 C px 91 1.745340 4 C s
65 1.320709 3 C px 10 -1.202517 1 C s
39 -1.178845 2 C py 230 1.179335 9 O s
281 1.134586 11 N px 175 -1.059964 7 N pz
Vector 324 Occ=0.000000D+00 E= 3.338678D+00
MO Center= 4.1D-01, 3.0D-01, -1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.773952 3 C s 10 -1.830632 1 C s
253 1.465047 10 O s 37 -1.438699 2 C s
61 1.408987 3 C px 39 1.199418 2 C py
66 1.136269 3 C py 69 1.074955 3 C px
34 -1.027832 2 C px 434 1.023816 17 H s
Vector 325 Occ=0.000000D+00 E= 3.403743D+00
MO Center= -3.1D-01, 1.2D-01, -6.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -5.871589 4 C px 38 5.590872 2 C px
66 -5.093830 3 C py 119 -4.378610 5 C px
118 -3.022105 5 C s 11 2.830605 1 C px
10 2.381752 1 C s 147 2.350206 6 C py
37 2.295999 2 C s 281 2.140397 11 N px
Vector 326 Occ=0.000000D+00 E= 3.424059D+00
MO Center= 3.9D-01, 5.7D-01, -1.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.782226 2 C px 12 4.694193 1 C py
66 -4.614134 3 C py 91 -4.516386 4 C s
93 -4.195522 4 C py 362 -3.422092 14 N px
39 -3.342559 2 C py 145 2.875324 6 C s
10 2.579473 1 C s 65 -2.134960 3 C px
Vector 327 Occ=0.000000D+00 E= 3.434868D+00
MO Center= -2.1D-01, 8.0D-02, -5.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 -4.521252 6 C s 10 4.464953 1 C s
91 3.673944 4 C s 120 2.801096 5 C py
146 -2.725849 6 C px 257 2.574738 10 O s
118 -2.521476 5 C s 284 -2.204592 11 N s
37 1.902638 2 C s 93 -1.783573 4 C py
Vector 328 Occ=0.000000D+00 E= 3.442281D+00
MO Center= -1.6D-01, 1.7D-02, -5.0D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.107452 6 C s 92 -1.683402 4 C px
118 -1.640495 5 C s 10 -1.605973 1 C s
284 1.465779 11 N s 120 -1.428132 5 C py
64 1.332621 3 C s 257 -1.188876 10 O s
91 -1.057728 4 C s 158 -1.013025 6 C d -2
Vector 329 Occ=0.000000D+00 E= 3.457344D+00
MO Center= 9.0D-02, 1.6D-02, -5.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.645634 5 C s 10 3.372183 1 C s
92 -2.684834 4 C px 37 -2.230204 2 C s
120 1.843166 5 C py 91 1.792146 4 C s
257 1.710291 10 O s 145 -1.607115 6 C s
253 1.564229 10 O s 146 -1.509772 6 C px
Vector 330 Occ=0.000000D+00 E= 3.469993D+00
MO Center= -5.9D-02, 1.6D-01, 1.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.656937 1 C s 145 -5.757455 6 C s
91 4.738868 4 C s 64 -3.484297 3 C s
37 -3.244343 2 C s 118 -2.638014 5 C s
146 -2.556584 6 C px 12 -2.169945 1 C py
92 -1.699812 4 C px 257 1.702504 10 O s
Vector 331 Occ=0.000000D+00 E= 3.476129D+00
MO Center= 3.9D-01, -4.8D-02, -2.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.689187 1 C s 118 -2.232125 5 C s
92 -2.188643 4 C px 37 -1.574236 2 C s
145 -1.557594 6 C s 91 1.406580 4 C s
11 1.390977 1 C px 146 -1.288139 6 C px
38 1.125968 2 C px 119 -1.101790 5 C px
Vector 332 Occ=0.000000D+00 E= 3.499214D+00
MO Center= 2.1D-02, 3.2D-01, -1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.686414 4 C s 145 -1.688432 6 C s
10 1.664787 1 C s 37 -1.433227 2 C s
92 -1.291660 4 C px 175 1.078415 7 N pz
119 -1.002926 5 C px 11 0.988444 1 C px
199 0.900464 8 O s 338 0.897119 13 O s
Vector 333 Occ=0.000000D+00 E= 3.507311D+00
MO Center= 3.5D-01, 1.0D-01, 2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.394323 3 C s 91 -5.346505 4 C s
93 -5.005478 4 C py 10 -4.263763 1 C s
92 -4.085683 4 C px 118 -3.869747 5 C s
120 2.979041 5 C py 66 -2.730436 3 C py
145 2.731789 6 C s 281 2.679104 11 N px
Vector 334 Occ=0.000000D+00 E= 3.527328D+00
MO Center= 8.9D-02, 5.7D-01, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.423786 2 C s 91 -4.493857 4 C s
145 -4.001229 6 C s 118 3.593232 5 C s
39 -3.552409 2 C py 64 -3.450783 3 C s
11 -2.715045 1 C px 66 -2.135517 3 C py
62 -1.818719 3 C py 120 1.753051 5 C py
Vector 335 Occ=0.000000D+00 E= 3.544549D+00
MO Center= 1.4D-01, 3.5D-01, -4.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.400672 2 C s 145 -2.325478 6 C s
91 -2.220777 4 C s 118 1.941917 5 C s
64 -1.712075 3 C s 39 -1.680413 2 C py
66 -1.350941 3 C py 365 -1.245719 14 N s
65 1.176195 3 C px 62 -1.077483 3 C py
Vector 336 Occ=0.000000D+00 E= 3.588787D+00
MO Center= 4.7D-01, -4.4D-03, -9.7D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.051451 5 C s 120 2.895576 5 C py
253 2.902024 10 O s 54 -2.600901 2 C d 2
108 -2.552577 4 C d 2 91 -2.488804 4 C s
11 2.361347 1 C px 81 -2.219053 3 C d 2
444 2.207688 18 H s 92 2.166055 4 C px
Vector 337 Occ=0.000000D+00 E= 3.628983D+00
MO Center= 8.4D-02, 1.2D-01, -1.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.328243 6 C s 253 -2.682819 10 O s
118 -2.578227 5 C s 120 -2.548651 5 C py
146 2.427086 6 C px 434 -2.278900 17 H s
131 2.259309 5 C d -2 91 2.035350 4 C s
172 1.944948 7 N s 64 -1.934365 3 C s
Vector 338 Occ=0.000000D+00 E= 3.639131D+00
MO Center= 7.4D-02, -1.9D-02, -2.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 2.717487 6 C s 176 -2.293812 7 N s
65 1.950208 3 C px 434 -1.875018 17 H s
444 -1.861671 18 H s 253 -1.850639 10 O s
64 -1.736088 3 C s 162 -1.712929 6 C d 2
131 1.690017 5 C d -2 50 -1.644337 2 C d -2
Vector 339 Occ=0.000000D+00 E= 3.652532D+00
MO Center= -2.4D-01, -4.6D-01, 7.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.375203 1 C s 37 -4.833194 2 C s
118 -4.772214 5 C s 120 -3.494671 5 C py
64 2.807896 3 C s 147 -2.666636 6 C py
253 -2.632855 10 O s 91 2.072416 4 C s
143 -1.877403 6 C py 145 1.828067 6 C s
Vector 340 Occ=0.000000D+00 E= 3.667321D+00
MO Center= 1.4D+00, 2.9D-02, 9.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.221115 11 N pz 98 -1.168463 4 C pz
44 1.111807 2 C pz 360 -1.076617 14 N pz
287 0.974281 11 N pz 368 -0.928589 14 N pz
10 0.921148 1 C s 275 -0.913130 11 N pz
37 -0.840802 2 C s 356 0.810883 14 N pz
Vector 341 Occ=0.000000D+00 E= 3.713658D+00
MO Center= 8.3D-01, 6.7D-01, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 1.192338 11 N s 360 1.121278 14 N pz
179 -0.958863 7 N pz 120 -0.952118 5 C py
44 -0.883721 2 C pz 118 -0.855729 5 C s
279 0.854824 11 N pz 145 0.843924 6 C s
40 0.832775 2 C pz 356 -0.814145 14 N pz
Vector 342 Occ=0.000000D+00 E= 3.755095D+00
MO Center= -5.8D-01, -1.1D-01, -1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.160311 5 C s 145 -5.814363 6 C s
10 4.805776 1 C s 37 -4.819719 2 C s
91 -4.475304 4 C s 64 4.357341 3 C s
120 3.400088 5 C py 92 2.660699 4 C px
146 -2.363495 6 C px 39 2.301122 2 C py
Vector 343 Occ=0.000000D+00 E= 3.783674D+00
MO Center= -3.7D-01, -2.4D+00, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -1.146362 19 H pz 91 1.063521 4 C s
178 0.911021 7 N py 230 0.897470 9 O s
462 0.818334 19 H pz 125 0.762627 5 C pz
98 -0.731295 4 C pz 203 -0.676320 8 O s
64 -0.659833 3 C s 134 0.656134 5 C d 1
Vector 344 Occ=0.000000D+00 E= 3.811201D+00
MO Center= -1.7D-01, -2.0D-01, -7.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 13.802953 4 C s 118 -13.680441 5 C s
64 -11.215387 3 C s 145 10.325655 6 C s
37 9.441194 2 C s 10 -8.260756 1 C s
65 5.001566 3 C px 39 -4.668060 2 C py
146 4.330083 6 C px 120 -4.249500 5 C py
Vector 345 Occ=0.000000D+00 E= 3.841281D+00
MO Center= 3.2D-01, 4.2D-01, -9.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.080496 1 C s 145 -4.994731 6 C s
92 4.737124 4 C px 64 -4.509118 3 C s
38 4.453907 2 C px 118 3.909807 5 C s
150 3.426780 6 C px 119 3.111034 5 C px
147 -2.980140 6 C py 81 2.839858 3 C d 2
Vector 346 Occ=0.000000D+00 E= 3.871717D+00
MO Center= -7.3D-01, 1.1D-01, -1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.451799 1 C s 91 -4.763178 4 C s
37 -4.097449 2 C s 145 -4.079679 6 C s
118 3.961200 5 C s 64 3.026481 3 C s
12 -2.735780 1 C py 147 -2.597222 6 C py
119 2.428860 5 C px 158 -2.367307 6 C d -2
Vector 347 Occ=0.000000D+00 E= 3.881983D+00
MO Center= 1.3D+00, 8.1D-01, -8.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.987562 18 H pz 452 -0.889171 18 H pz
439 -0.585106 17 H pz 442 0.535022 17 H pz
118 0.521690 5 C s 80 -0.500907 3 C d 1
91 -0.501087 4 C s 75 0.449691 3 C d 1
10 0.408718 1 C s 67 0.362952 3 C pz
Vector 348 Occ=0.000000D+00 E= 3.890405D+00
MO Center= -3.0D-01, 1.3D+00, -5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.066250 1 C s 91 -1.730400 4 C s
64 1.678565 3 C s 37 -1.582735 2 C s
145 -1.340755 6 C s 147 -1.268382 6 C py
439 0.950989 17 H pz 118 0.866137 5 C s
12 -0.853144 1 C py 442 -0.838838 17 H pz
Vector 349 Occ=0.000000D+00 E= 3.907959D+00
MO Center= -4.7D-01, -2.1D-01, -9.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.338943 1 C s 37 -3.556550 2 C s
91 -3.038222 4 C s 365 2.993643 14 N s
145 -2.621681 6 C s 64 2.571753 3 C s
147 -2.375540 6 C py 43 -2.273745 2 C py
434 2.070315 17 H s 23 2.000564 1 C d -2
Vector 350 Occ=0.000000D+00 E= 3.951233D+00
MO Center= 2.5D-01, 8.4D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.965943 3 C s 37 -5.085517 2 C s
10 3.064938 1 C s 93 -2.887886 4 C py
118 -2.666280 5 C s 361 2.518464 14 N s
12 -1.963492 1 C py 363 -1.942017 14 N py
50 -1.929997 2 C d -2 150 -1.774942 6 C px
Vector 351 Occ=0.000000D+00 E= 4.002047D+00
MO Center= -2.1D-01, -3.3D-01, 4.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.367383 4 C s 145 -3.998176 6 C s
10 3.509532 1 C s 64 -3.441390 3 C s
176 -2.825145 7 N s 280 -2.630842 11 N s
119 -2.391872 5 C px 444 2.311574 18 H s
434 -2.281981 17 H s 172 2.261161 7 N s
Vector 352 Occ=0.000000D+00 E= 4.013454D+00
MO Center= 5.2D-01, 3.3D-01, -9.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -7.520242 2 C s 10 7.041783 1 C s
64 5.083769 3 C s 145 -4.100436 6 C s
91 -3.281830 4 C s 118 2.664751 5 C s
120 2.500307 5 C py 66 2.234920 3 C py
146 -2.160941 6 C px 365 -2.145664 14 N s
Vector 353 Occ=0.000000D+00 E= 4.024844D+00
MO Center= -2.9D-01, 1.9D-01, -2.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -3.821675 2 C s 64 3.781631 3 C s
11 3.683964 1 C px 147 2.802511 6 C py
93 -2.374697 4 C py 176 2.351493 7 N s
66 -2.182903 3 C py 162 -1.927193 6 C d 2
38 1.836841 2 C px 104 -1.756007 4 C d -2
Vector 354 Occ=0.000000D+00 E= 4.135533D+00
MO Center= 4.9D-01, -9.5D-01, 8.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 -6.647881 6 C s 64 6.279474 3 C s
118 5.881973 5 C s 37 -4.256185 2 C s
455 3.636957 19 H s 39 2.908781 2 C py
257 -2.743252 10 O s 12 -2.630539 1 C py
38 -2.497804 2 C px 91 -2.417351 4 C s
Vector 355 Occ=0.000000D+00 E= 4.150922D+00
MO Center= -3.7D-01, -1.1D+00, 1.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.933659 5 C s 455 3.752305 19 H s
145 -3.193723 6 C s 147 3.013900 6 C py
37 -2.974584 2 C s 257 -2.909787 10 O s
91 -2.812744 4 C s 64 2.772289 3 C s
119 -2.735420 5 C px 11 2.706036 1 C px
Vector 356 Occ=0.000000D+00 E= 4.175562D+00
MO Center= -4.1D-01, -1.9D+00, 7.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.172366 4 C s 118 -4.047076 5 C s
92 -2.309987 4 C px 284 -2.051956 11 N s
338 1.818728 13 O s 455 1.792455 19 H s
37 1.681520 2 C s 119 -1.594161 5 C px
460 -1.360280 19 H px 81 -1.351146 3 C d 2
Vector 357 Occ=0.000000D+00 E= 4.236223D+00
MO Center= 2.7D-01, 2.4D-01, -1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.405370 4 C s 64 -4.226571 3 C s
10 -3.818986 1 C s 145 3.683645 6 C s
147 2.975610 6 C py 50 -2.360362 2 C d -2
54 2.130811 2 C d 2 23 -1.995368 1 C d -2
93 1.912902 4 C py 365 -1.862290 14 N s
Vector 358 Occ=0.000000D+00 E= 4.259112D+00
MO Center= -1.3D+00, 7.0D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.310018 2 C s 10 -3.235800 1 C s
145 3.058977 6 C s 118 -2.627307 5 C s
120 -2.344276 5 C py 64 -2.234126 3 C s
284 1.720158 11 N s 147 -1.707706 6 C py
253 -1.514776 10 O s 203 1.500555 8 O s
Vector 359 Occ=0.000000D+00 E= 4.287797D+00
MO Center= 1.1D+00, 3.7D-01, -6.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.147189 2 C s 91 2.853855 4 C s
311 2.501948 12 O s 11 -2.250845 1 C px
366 -2.182029 14 N px 419 2.139371 16 O s
285 -2.093807 11 N px 42 1.989420 2 C px
96 1.973633 4 C px 338 -1.963814 13 O s
Vector 360 Occ=0.000000D+00 E= 4.330744D+00
MO Center= -3.4D-01, -4.7D-01, 2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.255651 1 C s 64 6.199172 3 C s
145 -5.992628 6 C s 91 -5.716417 4 C s
37 -3.846060 2 C s 162 3.796875 6 C d 2
104 -3.702934 4 C d -2 131 -3.519653 5 C d -2
135 3.195545 5 C d 2 81 -2.789145 3 C d 2
Vector 361 Occ=0.000000D+00 E= 4.397949D+00
MO Center= 8.5D-01, 3.8D-01, -8.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -9.443504 3 C py 38 9.170403 2 C px
119 -7.603606 5 C px 147 7.324908 6 C py
92 -7.255381 4 C px 11 6.927430 1 C px
93 -5.191491 4 C py 12 4.332957 1 C py
39 -3.540423 2 C py 120 3.404697 5 C py
Vector 362 Occ=0.000000D+00 E= 4.407707D+00
MO Center= -2.8D-01, -2.8D-01, 1.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.182547 5 C s 147 2.772122 6 C py
284 2.752342 11 N s 145 -2.482392 6 C s
81 -2.353479 3 C d 2 91 -2.341650 4 C s
119 -2.316534 5 C px 444 2.230673 18 H s
38 2.083144 2 C px 176 2.024536 7 N s
Vector 363 Occ=0.000000D+00 E= 4.477665D+00
MO Center= -8.2D-02, 1.4D+00, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.542556 1 C s 37 -6.648362 2 C s
145 -5.485015 6 C s 64 4.280714 3 C s
91 -3.709884 4 C s 118 2.871088 5 C s
434 -2.734102 17 H s 23 -2.209891 1 C d -2
361 2.041639 14 N s 12 -1.981196 1 C py
Vector 364 Occ=0.000000D+00 E= 4.487477D+00
MO Center= 7.6D-01, -1.8D-01, 1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.086228 3 C s 91 -4.538820 4 C s
10 -3.277375 1 C s 444 -3.261640 18 H s
434 2.743839 17 H s 81 2.448134 3 C d 2
338 -2.191231 13 O s 93 -2.024375 4 C py
285 -1.983818 11 N px 311 1.973346 12 O s
Vector 365 Occ=0.000000D+00 E= 4.603590D+00
MO Center= -1.2D+00, -4.9D-02, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.650596 6 C s 172 -2.871164 7 N s
91 -2.219344 4 C s 444 1.941216 18 H s
280 1.571236 11 N s 37 -1.556282 2 C s
81 -1.492079 3 C d 2 88 -1.327307 4 C px
69 -1.281166 3 C px 38 -1.262592 2 C px
Vector 366 Occ=0.000000D+00 E= 4.655095D+00
MO Center= 8.7D-01, 3.1D-01, 1.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.065299 4 C s 37 -3.742293 2 C s
280 -3.608134 11 N s 361 3.002511 14 N s
118 -2.036535 5 C s 434 1.810590 17 H s
119 -1.798089 5 C px 23 1.601388 1 C d -2
281 1.338799 11 N px 93 -1.327557 4 C py
Vector 367 Occ=0.000000D+00 E= 4.693016D+00
MO Center= 1.4D+00, -1.3D+00, 4.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.867231 11 N d 1 296 -0.838634 11 N d 1
38 0.505626 2 C px 64 -0.503304 3 C s
289 -0.483825 11 N d -1 294 0.470686 11 N d -1
105 -0.407822 4 C d -1 370 0.407085 14 N d -1
107 0.404474 4 C d 1 306 -0.395277 12 O pz
Vector 368 Occ=0.000000D+00 E= 4.702823D+00
MO Center= 9.8D-01, 1.0D+00, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.856685 3 C s 38 -0.765242 2 C px
372 0.764273 14 N d 1 377 -0.753823 14 N d 1
91 -0.700249 4 C s 11 -0.665205 1 C px
145 -0.644764 6 C s 53 0.488701 2 C d 1
39 0.479821 2 C py 172 0.473018 7 N s
Vector 369 Occ=0.000000D+00 E= 4.713900D+00
MO Center= 1.2D+00, 7.9D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.660726 3 C s 372 0.653595 14 N d 1
377 -0.599481 14 N d 1 370 -0.562622 14 N d -1
291 0.529536 11 N d 1 296 -0.484677 11 N d 1
38 -0.476743 2 C px 289 0.457224 11 N d -1
375 0.454687 14 N d -1 172 0.434090 7 N s
Vector 370 Occ=0.000000D+00 E= 4.722259D+00
MO Center= -8.6D-01, 4.0D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.980305 7 N s 64 1.889101 3 C s
38 -1.747378 2 C px 145 -1.665529 6 C s
11 -1.392808 1 C px 284 -0.979181 11 N s
39 0.971930 2 C py 91 -0.957614 4 C s
10 -0.885951 1 C s 146 0.868985 6 C px
Vector 371 Occ=0.000000D+00 E= 4.724211D+00
MO Center= 1.5D+00, 3.5D-01, 4.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.808217 14 N d -1 289 0.803818 11 N d -1
294 -0.725955 11 N d -1 375 -0.719729 14 N d -1
107 -0.426913 4 C d 1 64 0.405241 3 C s
53 0.382393 2 C d 1 37 -0.346638 2 C s
364 0.267033 14 N pz 387 0.264787 15 O pz
Vector 372 Occ=0.000000D+00 E= 4.778816D+00
MO Center= -2.6D+00, -6.3D-02, -1.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -4.384728 6 C py 10 4.249700 1 C s
118 -2.666259 5 C s 119 2.245760 5 C px
12 -2.105073 1 C py 39 1.119844 2 C py
11 -1.107989 1 C px 120 -1.109219 5 C py
91 -0.936751 4 C s 183 0.892849 7 N d 1
Vector 373 Occ=0.000000D+00 E= 4.796610D+00
MO Center= -6.7D-01, 2.2D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.285336 4 C s 118 -5.269749 5 C s
37 4.493449 2 C s 146 3.233330 6 C px
145 2.921497 6 C s 10 -2.880318 1 C s
120 -2.603312 5 C py 11 -2.437710 1 C px
150 2.102887 6 C px 162 -1.907790 6 C d 2
Vector 374 Occ=0.000000D+00 E= 4.852230D+00
MO Center= 1.3D+00, -2.1D+00, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.170487 13 O pz 329 -0.949300 13 O pz
118 -0.940034 5 C s 91 0.830765 4 C s
337 -0.790378 13 O pz 306 -0.719493 12 O pz
203 0.672037 8 O s 302 0.591492 12 O pz
92 -0.536487 4 C px 10 0.521990 1 C s
Vector 375 Occ=0.000000D+00 E= 4.858261D+00
MO Center= -2.2D+00, -2.9D-01, 2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 -2.475836 9 O s 203 2.455649 8 O s
178 -1.894060 7 N py 118 -1.613369 5 C s
10 1.512072 1 C s 179 1.513563 7 N pz
38 1.460735 2 C px 92 -1.286450 4 C px
66 -1.077805 3 C py 11 0.982639 1 C px
Vector 376 Occ=0.000000D+00 E= 4.869111D+00
MO Center= 1.5D+00, 4.0D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 -0.843581 16 O pz 333 0.811717 13 O pz
410 0.689254 16 O pz 329 -0.649603 13 O pz
387 0.629663 15 O pz 306 0.612438 12 O pz
337 -0.613957 13 O pz 64 0.567493 3 C s
418 0.561809 16 O pz 287 -0.526613 11 N pz
Vector 377 Occ=0.000000D+00 E= 4.875026D+00
MO Center= 1.2D+00, 1.0D+00, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.099938 15 O pz 306 -0.891300 12 O pz
383 -0.889060 15 O pz 391 -0.774196 15 O pz
302 0.720270 12 O pz 310 0.670416 12 O pz
287 0.654776 11 N pz 98 -0.628565 4 C pz
91 -0.609608 4 C s 64 0.546459 3 C s
Vector 378 Occ=0.000000D+00 E= 4.881629D+00
MO Center= 1.1D+00, 1.5D+00, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.654704 3 C s 10 -1.236815 1 C s
16 -1.035377 1 C py 44 -0.971061 2 C pz
38 -0.954135 2 C px 419 0.923224 16 O s
69 0.884944 3 C px 368 0.859432 14 N pz
414 -0.842145 16 O pz 338 -0.828073 13 O s
Vector 379 Occ=0.000000D+00 E= 4.884559D+00
MO Center= 3.1D-01, 1.0D+00, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.020051 3 C s 16 -1.799979 1 C py
178 -1.614043 7 N py 419 1.481079 16 O s
366 -1.380447 14 N px 392 -1.328549 15 O s
230 -1.295666 9 O s 203 1.211788 8 O s
151 1.192560 6 C py 69 1.030883 3 C px
Vector 380 Occ=0.000000D+00 E= 4.893809D+00
MO Center= -1.6D+00, -1.8D-01, 8.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.976886 6 C px 10 1.925436 1 C s
91 -1.564268 4 C s 118 1.554239 5 C s
176 1.469613 7 N s 15 -1.386673 1 C px
230 -1.316608 9 O s 64 -1.241057 3 C s
69 -1.203888 3 C px 37 -1.170567 2 C s
Vector 381 Occ=0.000000D+00 E= 4.906252D+00
MO Center= -1.4D+00, 1.2D-01, -2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.106230 1 C s 150 -1.863877 6 C px
64 -1.845269 3 C s 118 -1.722287 5 C s
91 1.609575 4 C s 147 -1.558368 6 C py
366 1.434198 14 N px 392 1.399082 15 O s
16 1.291894 1 C py 419 -1.268039 16 O s
Vector 382 Occ=0.000000D+00 E= 4.922660D+00
MO Center= -9.8D-01, 2.5D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.634627 1 C s 37 -3.485083 2 C s
91 -1.904031 4 C s 146 -1.878406 6 C px
150 1.750733 6 C px 176 1.745021 7 N s
118 1.657928 5 C s 119 1.254796 5 C px
203 -1.257782 8 O s 64 1.241660 3 C s
Vector 383 Occ=0.000000D+00 E= 4.929319D+00
MO Center= -1.1D+00, -1.9D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.092397 1 C s 37 -3.070293 2 C s
145 -2.734211 6 C s 91 -2.250849 4 C s
146 -2.230711 6 C px 64 2.014273 3 C s
118 1.999475 5 C s 366 -1.927337 14 N px
419 1.738086 16 O s 392 -1.678401 15 O s
Vector 384 Occ=0.000000D+00 E= 4.944487D+00
MO Center= 1.7D-02, 3.5D-01, 9.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.355696 3 C s 37 -2.395472 2 C s
123 1.749464 5 C px 338 1.677640 13 O s
285 1.631509 11 N px 150 -1.496091 6 C px
69 1.310313 3 C px 93 -1.309523 4 C py
311 -1.315811 12 O s 15 1.241126 1 C px
Vector 385 Occ=0.000000D+00 E= 4.958202D+00
MO Center= 1.1D+00, 1.5D-01, 2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.781059 4 C s 366 -3.559590 14 N px
392 -3.437562 15 O s 419 3.107118 16 O s
10 -3.001025 1 C s 70 2.443098 3 C py
311 -2.182953 12 O s 64 -2.140464 3 C s
145 2.131883 6 C s 118 -1.976777 5 C s
Vector 386 Occ=0.000000D+00 E= 4.969106D+00
MO Center= -1.3D+00, -2.2D-01, 7.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.486680 7 N s 172 -2.912210 7 N s
338 2.463453 13 O s 145 2.114779 6 C s
286 2.086416 11 N py 146 -1.953623 6 C px
162 1.962749 6 C d 2 64 -1.624170 3 C s
173 -1.594394 7 N px 311 -1.581794 12 O s
Vector 387 Occ=0.000000D+00 E= 4.977512D+00
MO Center= 1.4D+00, 5.4D-02, 1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 3.801104 12 O s 392 3.257210 15 O s
419 -2.916293 16 O s 70 -2.889043 3 C py
285 -2.897861 11 N px 366 2.839898 14 N px
284 -2.616143 11 N s 367 -2.527077 14 N py
145 2.344568 6 C s 338 -2.136890 13 O s
Vector 388 Occ=0.000000D+00 E= 4.985881D+00
MO Center= 9.6D-02, -1.1D-01, -1.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.255466 4 C s 145 -2.056693 6 C s
392 1.467475 15 O s 311 -1.431372 12 O s
280 -1.335303 11 N s 284 1.266801 11 N s
64 -1.220115 3 C s 285 1.177209 11 N px
115 -1.115743 5 C px 147 1.058624 6 C py
Vector 389 Occ=0.000000D+00 E= 4.990737D+00
MO Center= 1.3D+00, 1.7D+00, -1.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 3.256947 14 N s 419 -2.458966 16 O s
145 -1.905781 6 C s 361 -1.715719 14 N s
284 -1.696353 11 N s 366 1.666788 14 N px
37 1.450142 2 C s 119 -1.330363 5 C px
124 -1.326816 5 C py 311 1.183846 12 O s
Vector 390 Occ=0.000000D+00 E= 4.993851D+00
MO Center= 6.2D-01, -1.4D+00, 5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 3.449475 13 O s 145 -2.546518 6 C s
286 2.554745 11 N py 284 -2.489085 11 N s
97 -1.619251 4 C py 37 -1.497992 2 C s
119 -1.471444 5 C px 365 -1.465265 14 N s
10 1.345335 1 C s 172 1.293197 7 N s
Vector 391 Occ=0.000000D+00 E= 5.134487D+00
MO Center= 2.5D-02, 2.3D-01, -7.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 2.716961 2 C px 143 2.707004 6 C py
62 -2.579238 3 C py 7 2.275118 1 C px
115 -1.998435 5 C px 88 -1.910542 4 C px
27 1.809973 1 C d 2 158 1.811100 6 C d -2
66 -1.757469 3 C py 77 1.722837 3 C d -2
Vector 392 Occ=0.000000D+00 E= 5.238321D+00
MO Center= -2.3D+00, -2.0D-01, 9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 1.746265 7 N d -2 158 1.658510 6 C d -2
199 1.441050 8 O s 188 1.124126 7 N d 1
284 -1.021902 11 N s 176 1.013122 7 N s
226 -0.915707 9 O s 223 0.762281 9 O px
180 -0.750836 7 N d -2 150 0.731288 6 C px
Vector 393 Occ=0.000000D+00 E= 5.246503D+00
MO Center= -2.8D+00, 3.6D-02, -9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.027642 7 N s 150 2.412527 6 C px
173 2.280528 7 N px 145 -2.175878 6 C s
189 1.600728 7 N d 2 226 1.478889 9 O s
186 1.208294 7 N d -1 196 1.150251 8 O px
199 1.135316 8 O s 142 1.090955 6 C px
Vector 394 Occ=0.000000D+00 E= 5.330590D+00
MO Center= 1.2D+00, 7.1D-01, -2.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.652681 3 C s 39 2.504599 2 C py
365 -2.414160 14 N s 93 -2.183475 4 C py
284 -2.058777 11 N s 363 1.944845 14 N py
65 -1.748190 3 C px 145 -1.624338 6 C s
37 -1.613604 2 C s 10 1.582363 1 C s
Vector 395 Occ=0.000000D+00 E= 5.349669D+00
MO Center= 7.6D-01, -9.0D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.026453 7 N s 297 1.979465 11 N d 2
108 1.691780 4 C d 2 253 1.428872 10 O s
311 1.385090 12 O s 131 -1.283059 5 C d -2
338 -1.213924 13 O s 378 -1.095902 14 N d 2
104 -1.089907 4 C d -2 162 1.016879 6 C d 2
Vector 396 Occ=0.000000D+00 E= 5.390979D+00
MO Center= 1.7D+00, 1.0D-01, 1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -2.615643 11 N s 92 2.526674 4 C px
118 2.439750 5 C s 10 -2.286271 1 C s
365 2.245325 14 N s 282 -2.070014 11 N py
39 -1.983743 2 C py 43 -1.976413 2 C py
97 -1.869654 4 C py 363 -1.800214 14 N py
Vector 397 Occ=0.000000D+00 E= 5.463359D+00
MO Center= 1.3D+00, 1.2D+00, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.100763 2 C d 2 419 2.053292 16 O s
50 2.026207 2 C d -2 378 1.902088 14 N d 2
392 -1.719732 15 O s 108 1.642893 4 C d 2
176 1.539590 7 N s 311 1.542703 12 O s
374 1.450805 14 N d -2 150 1.344028 6 C px
Vector 398 Occ=0.000000D+00 E= 5.597860D+00
MO Center= -6.0D-01, -1.9D+00, 3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.888950 5 C px 253 3.550289 10 O s
92 2.991294 4 C px 147 -2.727291 6 C py
66 2.245605 3 C py 108 -2.227456 4 C d 2
10 2.014548 1 C s 176 1.902268 7 N s
250 1.710055 10 O px 311 -1.598825 12 O s
Vector 399 Occ=0.000000D+00 E= 5.776690D+00
MO Center= -1.2D+00, -8.4D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -1.638826 7 N s 284 1.604286 11 N s
91 1.522648 4 C s 280 -1.495492 11 N s
162 -1.406718 6 C d 2 334 1.381796 13 O s
176 1.372487 7 N s 199 1.315906 8 O s
23 -1.190614 1 C d -2 434 -1.168525 17 H s
Vector 400 Occ=0.000000D+00 E= 5.810149D+00
MO Center= -3.6D-01, -1.1D+00, 2.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.007724 4 C s 280 -2.537306 11 N s
118 -2.381613 5 C s 119 -2.332075 5 C px
10 -2.189113 1 C s 172 2.022412 7 N s
284 1.882944 11 N s 334 1.889086 13 O s
64 1.647532 3 C s 176 -1.601118 7 N s
Vector 401 Occ=0.000000D+00 E= 5.862567D+00
MO Center= 1.4D+00, 2.3D+00, -4.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.542764 2 C s 361 -3.442551 14 N s
415 2.196301 16 O s 388 2.144254 15 O s
66 -2.092158 3 C py 365 2.098260 14 N s
280 2.073245 11 N s 50 -1.645702 2 C d -2
359 -1.606465 14 N py 91 -1.538230 4 C s
Vector 402 Occ=0.000000D+00 E= 6.023093D+00
MO Center= -5.4D-01, -2.1D+00, 2.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -2.483065 10 O s 104 2.327433 4 C d -2
131 2.135143 5 C d -2 64 -2.040504 3 C s
251 -1.981922 10 O py 37 1.739815 2 C s
93 1.615006 4 C py 81 1.605396 3 C d 2
116 -1.575902 5 C py 281 -1.569336 11 N px
Vector 403 Occ=0.000000D+00 E= 6.146732D+00
MO Center= 2.1D+00, -2.2D+00, 8.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 3.535613 12 O s 92 2.663793 4 C px
118 2.651283 5 C s 334 -2.622595 13 O s
311 -2.533635 12 O s 64 -2.249225 3 C s
338 2.126518 13 O s 277 -1.958038 11 N px
281 -1.951493 11 N px 285 1.892776 11 N px
Vector 404 Occ=0.000000D+00 E= 6.151257D+00
MO Center= -3.2D+00, -8.6D-02, 6.4D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -2.979728 9 O s 199 2.915551 8 O s
230 2.094208 9 O s 203 -2.083780 8 O s
170 -1.775219 7 N py 171 1.696851 7 N pz
175 1.342031 7 N pz 179 -1.318652 7 N pz
178 1.253944 7 N py 174 -1.238726 7 N py
Vector 405 Occ=0.000000D+00 E= 6.169507D+00
MO Center= 1.4D+00, 3.0D+00, -6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.219144 3 C s 415 -3.211255 16 O s
388 3.178720 15 O s 38 -2.609881 2 C px
10 -2.557178 1 C s 392 -2.429606 15 O s
419 2.439172 16 O s 362 2.380751 14 N px
366 -2.194715 14 N px 358 2.177775 14 N px
Vector 406 Occ=0.000000D+00 E= 6.564032D+00
MO Center= 2.3D+00, -8.8D-01, 5.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.870778 12 O d -1 321 -0.429514 12 O d -1
345 -0.414210 13 O d 1 424 0.386858 16 O d -1
399 0.344646 15 O d 1 350 0.192913 13 O d 1
429 -0.187477 16 O d -1 230 -0.172362 9 O s
44 -0.163942 2 C pz 404 -0.162420 15 O d 1
Vector 407 Occ=0.000000D+00 E= 6.565730D+00
MO Center= 1.7D+00, 2.0D+00, -3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.662449 16 O d -1 399 0.628175 15 O d 1
316 -0.499772 12 O d -1 429 -0.320829 16 O d -1
397 -0.302279 15 O d -1 404 -0.297771 15 O d 1
321 0.247257 12 O d -1 345 0.218777 13 O d 1
426 0.192872 16 O d 1 402 0.153803 15 O d -1
Vector 408 Occ=0.000000D+00 E= 6.583952D+00
MO Center= -6.8D-01, -1.5D+00, 5.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.054453 1 C s 37 -0.917065 2 C s
91 -0.775578 4 C s 11 0.745869 1 C px
146 -0.734329 6 C px 38 0.683601 2 C px
118 0.619926 5 C s 345 -0.555263 13 O d 1
120 0.528135 5 C py 172 -0.468898 7 N s
Vector 409 Occ=0.000000D+00 E= 6.587416D+00
MO Center= -1.5D+00, -9.4D-01, -7.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.060950 1 C s 37 -0.974725 2 C s
11 0.878150 1 C px 118 0.877190 5 C s
91 -0.816007 4 C s 146 -0.803752 6 C px
38 0.778377 2 C px 120 0.501679 5 C py
345 0.500156 13 O d 1 172 -0.484219 7 N s
Vector 410 Occ=0.000000D+00 E= 6.590335D+00
MO Center= 1.4D+00, 2.9D+00, -6.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.763890 16 O d -1 397 0.589649 15 O d -1
399 -0.500034 15 O d 1 429 -0.390752 16 O d -1
152 0.357782 6 C pz 125 -0.336220 5 C pz
98 0.330669 4 C pz 402 -0.285918 15 O d -1
404 0.269660 15 O d 1 230 0.236872 9 O s
Vector 411 Occ=0.000000D+00 E= 6.630712D+00
MO Center= -3.3D+00, -1.5D-01, 3.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.451830 6 C py 11 1.017353 1 C px
455 0.923856 19 H s 38 0.862659 2 C px
119 -0.813557 5 C px 66 -0.730610 3 C py
145 0.698546 6 C s 12 0.682061 1 C py
92 -0.662720 4 C px 257 -0.635700 10 O s
Vector 412 Occ=0.000000D+00 E= 6.648671D+00
MO Center= -2.5D+00, -5.3D-01, 5.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.377948 5 C s 92 1.017462 4 C px
199 1.000044 8 O s 176 0.964805 7 N s
91 -0.936281 4 C s 119 0.756593 5 C px
145 -0.757987 6 C s 64 0.748704 3 C s
226 -0.738598 9 O s 174 -0.704771 7 N py
Vector 413 Occ=0.000000D+00 E= 6.655546D+00
MO Center= -2.8D+00, 8.6D-01, -6.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.946316 1 C s 38 1.369530 2 C px
37 -1.222583 2 C s 176 1.218905 7 N s
66 -1.019352 3 C py 226 1.021927 9 O s
11 0.998286 1 C px 174 0.773844 7 N py
64 0.744951 3 C s 199 -0.732187 8 O s
Vector 414 Occ=0.000000D+00 E= 6.675090D+00
MO Center= 5.5D-01, 2.3D+00, -1.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.775331 3 C s 176 -1.334157 7 N s
10 1.066261 1 C s 118 -0.973121 5 C s
365 0.950224 14 N s 147 -0.856492 6 C py
12 -0.805179 1 C py 146 -0.774491 6 C px
145 -0.716100 6 C s 93 -0.681276 4 C py
Vector 415 Occ=0.000000D+00 E= 6.678786D+00
MO Center= 2.4D+00, -9.2D-01, 7.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.815716 5 C s 64 -1.385966 3 C s
39 -1.170548 2 C py 92 1.089473 4 C px
120 1.066948 5 C py 334 -1.048175 13 O s
147 0.968947 6 C py 37 0.891269 2 C s
282 -0.876897 11 N py 91 -0.863373 4 C s
Vector 416 Occ=0.000000D+00 E= 6.711958D+00
MO Center= 1.5D+00, 2.6D+00, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.745648 3 C s 10 -3.380369 1 C s
38 -2.268332 2 C px 362 1.971401 14 N px
93 -1.753231 4 C py 415 -1.638071 16 O s
388 1.628736 15 O s 92 -1.410456 4 C px
39 1.387589 2 C py 145 1.185548 6 C s
Vector 417 Occ=0.000000D+00 E= 6.743433D+00
MO Center= 1.7D+00, -2.6D+00, 7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.750168 12 O d 1 343 -0.704947 13 O d -1
323 -0.522819 12 O d 1 348 0.492425 13 O d -1
345 0.361359 13 O d 1 264 -0.291346 10 O d 1
296 -0.287498 11 N d 1 294 0.261142 11 N d -1
350 -0.239747 13 O d 1 262 -0.203189 10 O d -1
Vector 418 Occ=0.000000D+00 E= 6.765416D+00
MO Center= 1.4D+00, 3.0D+00, -7.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.770221 16 O d 1 397 0.720289 15 O d -1
431 -0.555603 16 O d 1 402 -0.511406 15 O d -1
377 -0.421406 14 N d 1 399 0.347016 15 O d 1
404 -0.259325 15 O d 1 424 -0.220249 16 O d -1
391 0.199609 15 O pz 418 -0.199002 16 O pz
Vector 419 Occ=0.000000D+00 E= 6.779608D+00
MO Center= 9.2D-01, -2.3D+00, 6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 0.758041 13 O d -1 318 0.540279 12 O d 1
348 -0.514024 13 O d -1 145 0.497506 6 C s
64 -0.476478 3 C s 283 0.460898 11 N pz
264 -0.408016 10 O d 1 323 -0.346567 12 O d 1
337 -0.311797 13 O pz 119 0.290818 5 C px
Vector 420 Occ=0.000000D+00 E= 6.785918D+00
MO Center= -2.8D+00, -2.8D-01, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.469738 6 C s 11 0.848745 1 C px
38 0.846536 2 C px 12 0.600093 1 C py
455 -0.591390 19 H s 64 -0.546964 3 C s
118 -0.549584 5 C s 37 -0.516354 2 C s
236 -0.490940 9 O d 0 162 -0.459719 6 C d 2
Vector 421 Occ=0.000000D+00 E= 6.803877D+00
MO Center= 1.5D+00, 3.2D+00, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 0.817711 16 O d 1 399 -0.612471 15 O d 1
431 -0.559456 16 O d 1 364 0.533859 14 N pz
397 -0.517944 15 O d -1 404 0.417710 15 O d 1
402 0.352551 15 O d -1 44 0.300678 2 C pz
418 -0.301272 16 O pz 391 -0.293171 15 O pz
Vector 422 Occ=0.000000D+00 E= 6.810264D+00
MO Center= 1.8D-01, -2.1D+00, 2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -0.675783 10 O d 1 10 0.622980 1 C s
318 -0.571900 12 O d 1 147 -0.567231 6 C py
345 0.517734 13 O d 1 269 0.452345 10 O d 1
323 0.437280 12 O d 1 12 -0.370750 1 C py
119 0.335482 5 C px 350 -0.326074 13 O d 1
Vector 423 Occ=0.000000D+00 E= 6.821512D+00
MO Center= -1.3D+00, -2.1D+00, 4.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.004289 10 O d -1 147 -0.886448 6 C py
267 -0.705099 10 O d -1 119 0.595369 5 C px
118 -0.530916 5 C s 10 0.499465 1 C s
132 -0.451585 5 C d -1 264 -0.441898 10 O d 1
120 -0.416192 5 C py 256 -0.412488 10 O pz
Vector 424 Occ=0.000000D+00 E= 6.822381D+00
MO Center= -2.8D+00, -4.0D-01, -4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.406355 1 C s 147 -1.923900 6 C py
119 0.994530 5 C px 12 -0.926253 1 C py
174 0.807517 7 N py 37 -0.720940 2 C s
118 -0.690428 5 C s 145 -0.680136 6 C s
236 -0.515589 9 O d 0 209 0.504654 8 O d 0
Vector 425 Occ=0.000000D+00 E= 6.860172D+00
MO Center= 1.3D+00, -1.2D+00, 2.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 2.791572 13 O s 118 1.468445 5 C s
280 -1.432613 11 N s 311 -1.378037 12 O s
286 1.269739 11 N py 285 1.256428 11 N px
284 -0.978519 11 N s 257 0.895015 10 O s
97 -0.775159 4 C py 455 -0.773007 19 H s
Vector 426 Occ=0.000000D+00 E= 6.872411D+00
MO Center= -1.4D+00, 5.1D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.801242 5 C s 10 -1.917345 1 C s
147 1.714622 6 C py 120 0.873152 5 C py
338 0.860335 13 O s 92 0.750999 4 C px
91 -0.656450 4 C s 146 -0.625019 6 C px
362 0.625369 14 N px 38 -0.612850 2 C px
Vector 427 Occ=0.000000D+00 E= 6.881050D+00
MO Center= -3.2D-01, 1.0D+00, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.412484 1 C s 147 -2.111870 6 C py
338 1.594429 13 O s 119 1.205918 5 C px
12 -1.194746 1 C py 118 -1.094896 5 C s
93 0.940510 4 C py 311 -0.879186 12 O s
286 0.850106 11 N py 285 0.834252 11 N px
Vector 428 Occ=0.000000D+00 E= 6.903749D+00
MO Center= 1.7D+00, -2.6D+00, 7.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.417045 4 C s 338 1.815658 13 O s
280 -1.738191 11 N s 10 -1.589707 1 C s
284 -1.010890 11 N s 285 0.941970 11 N px
286 0.897231 11 N py 64 -0.885864 3 C s
66 0.818999 3 C py 282 -0.801919 11 N py
Vector 429 Occ=0.000000D+00 E= 6.980671D+00
MO Center= -2.8D+00, -3.4D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.815129 5 C s 172 -1.954941 7 N s
91 -1.676798 4 C s 146 -1.606181 6 C px
173 -1.312281 7 N px 92 1.157034 4 C px
119 1.157057 5 C px 10 1.118891 1 C s
37 -0.946686 2 C s 176 -0.854453 7 N s
Vector 430 Occ=0.000000D+00 E= 6.990710D+00
MO Center= -3.7D-01, -1.6D+00, 4.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.844193 5 C s 145 -2.541596 6 C s
253 -2.273152 10 O s 92 2.066801 4 C px
91 -1.291751 4 C s 254 -1.283802 10 O px
64 1.233757 3 C s 257 -1.151209 10 O s
172 1.137323 7 N s 282 -1.118691 11 N py
Vector 431 Occ=0.000000D+00 E= 7.035943D+00
MO Center= 1.4D+00, 2.7D+00, -5.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.382618 2 C s 118 -2.992123 5 C s
361 -2.308725 14 N s 363 2.077113 14 N py
365 -2.019329 14 N s 39 1.664092 2 C py
92 -1.514150 4 C px 253 1.229242 10 O s
66 -1.139969 3 C py 38 1.057368 2 C px
Vector 432 Occ=0.000000D+00 E= 7.074470D+00
MO Center= 9.1D-01, -2.6D+00, 4.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.362574 10 O s 118 3.324759 5 C s
91 -2.911997 4 C s 257 -1.996847 10 O s
284 1.986126 11 N s 282 1.800432 11 N py
120 -1.447021 5 C py 254 -1.210000 10 O px
93 1.196252 4 C py 281 -1.133409 11 N px
Vector 433 Occ=0.000000D+00 E= 7.093708D+00
MO Center= -3.2D+00, -3.8D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 3.871241 9 O s 203 -3.345671 8 O s
178 2.061139 7 N py 226 2.055701 9 O s
179 -2.012594 7 N pz 174 1.970153 7 N py
175 -1.908870 7 N pz 199 -1.223898 8 O s
228 1.099153 9 O py 229 -1.001271 9 O pz
Vector 434 Occ=0.000000D+00 E= 7.113429D+00
MO Center= -2.8D+00, 1.4D-01, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 3.660602 7 N s 199 -2.267030 8 O s
145 2.091844 6 C s 203 -1.857924 8 O s
173 -1.786753 7 N px 118 -1.510482 5 C s
280 1.453074 11 N s 226 -1.343905 9 O s
201 1.204243 8 O py 202 -1.136472 8 O pz
Vector 435 Occ=0.000000D+00 E= 7.119819D+00
MO Center= 1.8D+00, 1.0D+00, 8.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.551081 14 N s 311 -3.263976 12 O s
280 3.168431 11 N s 285 2.106998 11 N px
307 -1.886755 12 O s 388 -1.856844 15 O s
338 1.734480 13 O s 392 -1.641438 15 O s
92 -1.562181 4 C px 118 -1.549587 5 C s
Vector 436 Occ=0.000000D+00 E= 7.129359D+00
MO Center= 2.2D+00, 1.0D+00, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 4.639400 14 N s 311 3.003387 12 O s
280 -2.887582 11 N s 66 2.719143 3 C py
419 -2.554966 16 O s 92 2.534141 4 C px
415 -2.283516 16 O s 38 -2.149631 2 C px
307 2.092827 12 O s 91 2.030572 4 C s
Vector 437 Occ=0.000000D+00 E= 7.140916D+00
MO Center= 9.4D-01, 9.3D-01, -9.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 4.202357 15 O s 419 -3.870832 16 O s
366 3.476714 14 N px 362 2.969515 14 N px
280 2.861232 11 N s 38 -2.642794 2 C px
388 2.034827 15 O s 10 -1.888539 1 C s
367 -1.558994 14 N py 415 -1.486751 16 O s
Vector 438 Occ=0.000000D+00 E= 7.161391D+00
MO Center= 1.0D+00, -1.3D+00, 1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.738780 3 C s 338 3.934833 13 O s
93 -3.227370 4 C py 281 2.982771 11 N px
311 -2.858905 12 O s 285 2.573907 11 N px
392 2.563309 15 O s 419 -2.546929 16 O s
280 -2.496309 11 N s 334 2.497420 13 O s
Vector 439 Occ=0.000000D+00 E= 7.314646D+00
MO Center= -4.7D-01, -2.6D+00, 3.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.410875 4 C s 64 -2.013098 3 C s
454 -1.302412 19 H s 338 1.286296 13 O s
255 -1.272355 10 O py 270 1.139620 10 O d 2
123 1.129800 5 C px 131 1.112050 5 C d -2
284 -1.104153 11 N s 254 1.068195 10 O px
Vector 440 Occ=0.000000D+00 E= 7.405242D+00
MO Center= -9.2D-01, -2.4D+00, 2.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.690148 5 C px 92 3.102119 4 C px
91 -2.786422 4 C s 454 2.453533 19 H s
257 2.400606 10 O s 255 2.375707 10 O py
147 -1.996539 6 C py 10 1.837776 1 C s
124 1.758844 5 C py 460 -1.658215 19 H px
Vector 441 Occ=0.000000D+00 E= 2.336846D+01
MO Center= 9.7D-02, 2.6D-01, -9.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.994548 2 C s 83 0.989002 4 C s
137 0.988095 6 C s 28 -0.912377 2 C s
2 0.907788 1 C s 82 -0.907207 4 C s
136 -0.906496 6 C s 56 0.858573 3 C s
1 -0.833936 1 C s 253 0.802296 10 O s
Vector 442 Occ=0.000000D+00 E= 2.371469D+01
MO Center= 1.2D-01, -1.3D-01, 3.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.321260 5 C s 29 1.191526 2 C s
109 -1.194335 5 C s 83 -1.140472 4 C s
28 -1.079293 2 C s 82 1.032815 4 C s
118 1.036917 5 C s 91 -0.858846 4 C s
92 0.735459 4 C px 37 0.727172 2 C s
Vector 443 Occ=0.000000D+00 E= 2.374146D+01
MO Center= -1.9D-02, -2.9D-02, 8.9D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.424707 6 C s 136 -1.288830 6 C s
64 1.276715 3 C s 56 1.075350 3 C s
83 -1.075928 4 C s 55 -0.974624 3 C s
82 0.973133 4 C s 91 -0.758767 4 C s
141 -0.653365 6 C s 65 -0.576108 3 C px
Vector 444 Occ=0.000000D+00 E= 2.383861D+01
MO Center= -4.5D-02, 5.3D-01, -2.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.234437 2 C s 2 1.219901 1 C s
28 1.112955 2 C s 1 -1.100997 1 C s
110 1.035542 5 C s 109 -0.931048 5 C s
146 -0.697493 6 C px 284 -0.692136 11 N s
81 0.688335 3 C d 2 120 0.691713 5 C py
Vector 445 Occ=0.000000D+00 E= 2.392232D+01
MO Center= 8.9D-02, 3.0D-01, -1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.424392 1 C s 1 -1.279200 1 C s
83 -1.159301 4 C s 38 1.045514 2 C px
82 1.039128 4 C s 6 -0.907485 1 C s
10 0.908272 1 C s 87 0.803276 4 C s
56 -0.781104 3 C s 110 -0.777323 5 C s
Vector 446 Occ=0.000000D+00 E= 2.393992D+01
MO Center= 1.6D-01, -1.7D-02, 6.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.471427 3 C s 55 -1.320753 3 C s
137 -1.230321 6 C s 136 1.102695 6 C s
110 -1.067884 5 C s 109 0.955224 5 C s
60 -0.935817 3 C s 141 0.802715 6 C s
64 0.785282 3 C s 118 -0.750942 5 C s
Vector 447 Occ=0.000000D+00 E= 3.522458D+01
MO Center= 1.4D+00, -1.8D+00, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -2.162575 11 N s 271 2.018475 11 N s
284 -1.182399 11 N s 93 -0.759294 4 C py
92 0.742587 4 C px 164 -0.670060 7 N s
37 -0.655929 2 C s 163 0.625550 7 N s
118 0.606579 5 C s 276 0.597123 11 N s
Vector 448 Occ=0.000000D+00 E= 3.523013D+01
MO Center= -2.1D+00, -1.5D-01, -6.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.119632 7 N s 163 1.978447 7 N s
146 -1.028592 6 C px 64 -0.806724 3 C s
176 -0.804094 7 N s 272 0.756111 11 N s
150 -0.736933 6 C px 271 -0.705604 11 N s
93 0.593281 4 C py 173 -0.581307 7 N px
Vector 449 Occ=0.000000D+00 E= 3.524266D+01
MO Center= 9.7D-01, 2.5D+00, -5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -2.209402 14 N s 352 2.061775 14 N s
365 -1.140555 14 N s 10 0.907279 1 C s
39 0.907494 2 C py 64 0.766600 3 C s
164 -0.607504 7 N s 357 0.602735 14 N s
163 0.566842 7 N s 43 0.545675 2 C py
Vector 450 Occ=0.000000D+00 E= 4.951594D+01
MO Center= -3.0D+00, -8.0D-02, -2.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.762428 7 N s 191 1.594101 8 O s
218 1.596093 9 O s 190 -1.526597 8 O s
217 -1.528472 9 O s 203 -0.741402 8 O s
230 -0.675554 9 O s 150 0.663050 6 C px
226 0.462160 9 O s 199 0.456370 8 O s
Vector 451 Occ=0.000000D+00 E= 4.952522D+01
MO Center= 1.7D+00, -1.9D+00, 5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 1.722462 11 N s 299 1.554537 12 O s
298 -1.488187 12 O s 326 1.454144 13 O s
325 -1.391994 13 O s 311 -0.781459 12 O s
338 -0.664108 13 O s 407 0.599595 16 O s
176 -0.584617 7 N s 406 -0.574162 16 O s
Vector 452 Occ=0.000000D+00 E= 4.954042D+01
MO Center= 1.4D+00, 2.6D+00, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.788712 14 N s 380 1.599283 15 O s
379 -1.530884 15 O s 407 1.504831 16 O s
406 -1.440482 16 O s 284 -0.762405 11 N s
392 -0.759811 15 O s 419 -0.718643 16 O s
43 -0.673097 2 C py 326 -0.630510 13 O s
Vector 453 Occ=0.000000D+00 E= 4.958377D+01
MO Center= -2.9D+00, -4.1D-01, 7.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.538373 9 O s 191 -1.528812 8 O s
217 -1.470785 9 O s 190 1.461671 8 O s
245 -0.789987 10 O s 10 -0.772753 1 C s
244 0.755147 10 O s 230 -0.663692 9 O s
203 0.655653 8 O s 199 -0.532276 8 O s
Vector 454 Occ=0.000000D+00 E= 4.960735D+01
MO Center= -3.6D-01, -2.0D+00, 4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -1.744361 10 O s 244 1.666492 10 O s
120 -1.082590 5 C py 299 -1.049350 12 O s
298 1.002570 12 O s 145 0.957596 6 C s
253 -0.956723 10 O s 91 0.886576 4 C s
10 -0.856069 1 C s 64 -0.752865 3 C s
Vector 455 Occ=0.000000D+00 E= 4.963662D+01
MO Center= 1.5D+00, 3.2D+00, -6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 1.679563 16 O s 380 -1.628141 15 O s
406 -1.604042 16 O s 379 1.554924 15 O s
38 0.916434 2 C px 362 -0.797061 14 N px
392 0.766900 15 O s 419 -0.765354 16 O s
415 0.755466 16 O s 388 -0.734628 15 O s
Vector 456 Occ=0.000000D+00 E= 4.968667D+01
MO Center= 9.6D-01, -2.6D+00, 5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.513847 13 O s 325 -1.443587 13 O s
64 1.348698 3 C s 245 1.311925 10 O s
244 -1.251003 10 O s 299 -1.218247 12 O s
298 1.161782 12 O s 93 -1.123905 4 C py
120 0.918673 5 C py 281 0.793957 11 N px
center of mass
--------------
x = -0.00685378 y = 0.00345716 z = 0.00061097
moments of inertia (a.u.)
------------------
3440.972946133055 -103.464696259898 -28.239114212136
-103.464696259898 3290.622236947501 148.415770230407
-28.239114212136 148.415770230407 6597.992962880970
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -58.000000 -58.000000 116.000000
1 1 0 0 0.477901 0.238950 0.238950 -0.000000
1 0 1 0 -0.691822 -0.345911 -0.345911 -0.000000
1 0 0 1 -0.007990 -0.003995 -0.003995 -0.000000
2 2 0 0 -87.465068 -857.379822 -857.379822 1627.294576
2 1 1 0 -2.978753 -26.517205 -26.517205 50.055657
2 1 0 1 -0.149155 -7.387449 -7.387449 14.625742
2 0 2 0 -82.068567 -897.043642 -897.043642 1712.018716
2 0 1 1 2.127049 38.492868 38.492868 -74.858688
2 0 0 2 -64.830084 -49.139517 -49.139517 33.448951
Task times cpu: 439.1s wall: 448.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-162723.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 58 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.215400858012068
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-162723.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 59 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.298432021999546
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 53
current total bytes 0 0
maximum total bytes 159976 49737144
maximum total K-bytes 160 49738
maximum total M-bytes 1 50
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. 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, 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: 440.2s wall: 452.5s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME