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=72766 datafilename=mo_orbital_tifany-163062.out00-277710-2022-7-18-13:41:29
argument 1 = /people/bylaska/Work/SNWC/tifany-163062-perm/tifany-163062.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-163062-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-163062-perm
######################### START NWCHEM INPUT DECK - NWJOB 782971 ########################
#
# queue_nwchem_JobId: 62d347e3a2dc46a25adaa7a5
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-163062.nw
#nwchem_output tifany-163062.out00
#nwchem_done tifany-163062.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-163062-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 163062 ########################
#
# NWChemJobId: 62d2811b6fec32acdd00559b
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jul 16 02:12:47 2022
# - adding tag homolumoresubmitjob:72766:homolumoresubmitjob osmiles:[Mn]Br:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 163062
# - mformula = Br1Mn1
# - name = /srv/arrows/Projects/Work/homolumo-72766.xyz theory{dft} xc{m06-2x} basis{unknown} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{6} property{mo_coefficients}
# - smiles = [Mn]Br
# - csmiles = [Mn]Br
# - InChI = InChI=1S/BrH.Mn/h1H;/q;+1/p-1
# - InChIKey = OIRBLBMLAKTQDB-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = unknown
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = unknown
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 6
# - 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
#
#
#
#
#
#
#
# Br ________________________ Mn
#
#
#
#
#
title "swnc: cb theory=dft xc=m06-2x formula=Br1Mn1 charge=1 mult=6"
#
#vtag= homolumoresubmitjob:72766:homolumoresubmitjob osmiles:[Mn]Br:osmiles
echo
start dft-m06-2x-163062
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Mn -1.347849 -0.000000 0.000000
Br 0.937368 -0.000000 0.000000
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
Mn library aug-cc-pVTZ
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 6
xc m06-2x
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 2.160000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-163062.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
32
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-163062.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
33
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-163062.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
27
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-163062.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
28
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 163062 ########################
# queue_name: nwchem :queue_name
# label:tifany-163062.nw curdir=raspberry:/Projects/ForTifany/tifany-163062 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-163062:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 782971 ########################
================================================================================
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 = node250.local
program = /scratch/nwchem
date = Sun Jul 17 23:18:13 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-163062-perm/tifany-163062.nw
prefix = dft-m06-2x-163062.
data base = /people/bylaska/Work/SNWC/tifany-163062-perm/dft-m06-2x-163062.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 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-163062-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-163062-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=m06-2x formula=Br1Mn1 charge=1 mult=6
------------------------------------------------------------
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 Mn 25.0000 -1.33304325 0.00000000 0.00000000
2 Br 35.0000 0.95217375 0.00000000 0.00000000
Atomic Mass
-----------
Mn 54.938100
Br 79.916500
Effective nuclear repulsion energy (a.u.) 202.6197480916
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Mn -1.33304325 0.00000000 0.00000000
Br 0.95217375 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Mn | 4.31843 | 2.28522
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (spherical)
-----
Br (Bromine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.06390000E+07 0.000006
1 S 1.59340000E+06 0.000046
1 S 3.62610000E+05 0.000242
1 S 1.02700000E+05 0.001023
1 S 3.35010000E+04 0.003711
1 S 1.20930000E+04 0.011978
1 S 4.71590000E+03 0.034693
1 S 1.95560000E+03 0.089124
1 S 8.52610000E+02 0.193456
1 S 3.87670000E+02 0.320902
1 S 1.82680000E+02 0.329923
1 S 8.82450000E+01 0.149412
1 S 3.92630000E+01 0.014994
1 S 1.92340000E+01 -0.000916
1 S 9.40570000E+00 0.000438
1 S 4.16010000E+00 -0.000240
1 S 1.89950000E+00 0.000074
1 S 3.01140000E-01 0.000024
2 S 1.06390000E+07 -0.000002
2 S 1.59340000E+06 -0.000014
2 S 3.62610000E+05 -0.000076
2 S 1.02700000E+05 -0.000321
2 S 3.35010000E+04 -0.001171
2 S 1.20930000E+04 -0.003797
2 S 4.71590000E+03 -0.011231
2 S 1.95560000E+03 -0.029928
2 S 8.52610000E+02 -0.071271
2 S 3.87670000E+02 -0.140314
2 S 1.82680000E+02 -0.203076
2 S 8.82450000E+01 -0.096099
2 S 3.92630000E+01 0.355809
2 S 1.92340000E+01 0.592179
2 S 9.40570000E+00 0.221598
2 S 4.16010000E+00 0.013765
2 S 1.89950000E+00 0.000840
2 S 3.01140000E-01 -0.000008
3 S 1.06390000E+07 0.000001
3 S 1.59340000E+06 0.000006
3 S 3.62610000E+05 0.000030
3 S 1.02700000E+05 0.000128
3 S 3.35010000E+04 0.000466
3 S 1.20930000E+04 0.001510
3 S 4.71590000E+03 0.004485
3 S 1.95560000E+03 0.011984
3 S 8.52610000E+02 0.028957
3 S 3.87670000E+02 0.058157
3 S 1.82680000E+02 0.088813
3 S 8.82450000E+01 0.044524
3 S 3.92630000E+01 -0.206039
3 S 1.92340000E+01 -0.512702
3 S 9.40570000E+00 -0.150935
3 S 4.16010000E+00 0.678920
3 S 1.89950000E+00 0.581770
3 S 3.01140000E-01 -0.011182
4 S 6.04720000E-01 1.000000
5 S 1.06390000E+07 -0.000000
5 S 1.59340000E+06 -0.000002
5 S 3.62610000E+05 -0.000009
5 S 1.02700000E+05 -0.000039
5 S 3.35010000E+04 -0.000143
5 S 1.20930000E+04 -0.000463
5 S 4.71590000E+03 -0.001375
5 S 1.95560000E+03 -0.003678
5 S 8.52610000E+02 -0.008898
5 S 3.87670000E+02 -0.017953
5 S 1.82680000E+02 -0.027573
5 S 8.82450000E+01 -0.014095
5 S 3.92630000E+01 0.067256
5 S 1.92340000E+01 0.176693
5 S 9.40570000E+00 0.052886
5 S 4.16010000E+00 -0.307595
5 S 1.89950000E+00 -0.470066
5 S 3.01140000E-01 0.698034
6 S 1.25150000E-01 1.000000
7 S 4.55930000E-02 1.000000
8 P 8.67650000E+03 0.000436
8 P 2.05590000E+03 0.003782
8 P 6.66230000E+02 0.020478
8 P 2.53100000E+02 0.079283
8 P 1.06120000E+02 0.217847
8 P 4.72420000E+01 0.387858
8 P 2.18250000E+01 0.359435
8 P 9.96840000E+00 0.112199
8 P 4.51710000E+00 0.004387
8 P 1.99820000E+00 0.001781
8 P 2.81450000E-01 0.000212
9 P 8.67650000E+03 -0.000175
9 P 2.05590000E+03 -0.001526
9 P 6.66230000E+02 -0.008340
9 P 2.53100000E+02 -0.033220
9 P 1.06120000E+02 -0.095418
9 P 4.72420000E+01 -0.182403
9 P 2.18250000E+01 -0.155831
9 P 9.96840000E+00 0.186790
9 P 4.51710000E+00 0.542773
9 P 1.99820000E+00 0.387331
9 P 2.81450000E-01 -0.004378
10 P 7.09880000E-01 1.000000
11 P 8.67650000E+03 0.000045
11 P 2.05590000E+03 0.000396
11 P 6.66230000E+02 0.002156
11 P 2.53100000E+02 0.008672
11 P 1.06120000E+02 0.024868
11 P 4.72420000E+01 0.048547
11 P 2.18250000E+01 0.039616
11 P 9.96840000E+00 -0.060575
11 P 4.51710000E+00 -0.187170
11 P 1.99820000E+00 -0.137776
11 P 2.81450000E-01 0.576090
12 P 1.02040000E-01 1.000000
13 P 3.51420000E-02 1.000000
14 D 4.03830000E+02 0.001473
14 D 1.21170000E+02 0.012672
14 D 4.63450000E+01 0.058045
14 D 1.97210000E+01 0.170510
14 D 8.86240000E+00 0.318596
14 D 3.99620000E+00 0.384502
14 D 1.76360000E+00 0.273774
15 D 7.06190000E-01 1.000000
16 D 2.63900000E-01 1.000000
17 D 1.04700000E-01 1.000000
18 F 5.51500000E-01 1.000000
19 F 2.58000000E-01 1.000000
Mn (Manganese)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.96080500E+06 0.000008
1 S 5.93115500E+05 0.000064
1 S 1.34976800E+05 0.000337
1 S 3.82306700E+04 0.001421
1 S 1.24715400E+04 0.005144
1 S 4.50174300E+03 0.016486
1 S 1.75521200E+03 0.046986
1 S 7.27303900E+02 0.116244
1 S 3.16367800E+02 0.233528
1 S 1.43009800E+02 0.329284
1 S 6.62180500E+01 0.244030
1 S 2.99189600E+01 0.072198
1 S 1.43031800E+01 0.076878
1 S 6.83945100E+00 0.078522
1 S 3.01237400E+00 0.012941
1 S 1.41880800E+00 -0.000378
1 S 6.23624000E-01 -0.000025
1 S 1.34098000E-01 -0.000024
1 S 6.55480000E-02 0.000035
2 S 3.96080500E+06 -0.000004
2 S 5.93115500E+05 -0.000031
2 S 1.34976800E+05 -0.000161
2 S 3.82306700E+04 -0.000679
2 S 1.24715400E+04 -0.002466
2 S 4.50174300E+03 -0.007958
2 S 1.75521200E+03 -0.023072
2 S 7.27303900E+02 -0.059330
2 S 3.16367800E+02 -0.129945
2 S 1.43009800E+02 -0.221235
2 S 6.62180500E+01 -0.229255
2 S 2.99189600E+01 0.035807
2 S 1.43031800E+01 0.510760
2 S 6.83945100E+00 0.500831
2 S 3.01237400E+00 0.090118
2 S 1.41880800E+00 -0.006910
2 S 6.23624000E-01 -0.000191
2 S 1.34098000E-01 -0.000603
2 S 6.55480000E-02 0.000562
3 S 3.96080500E+06 0.000001
3 S 5.93115500E+05 0.000007
3 S 1.34976800E+05 0.000039
3 S 3.82306700E+04 0.000164
3 S 1.24715400E+04 0.000594
3 S 4.50174300E+03 0.001928
3 S 1.75521200E+03 0.005642
3 S 7.27303900E+02 0.014878
3 S 3.16367800E+02 0.034148
3 S 1.43009800E+02 0.064058
3 S 6.62180500E+01 0.075577
3 S 2.99189600E+01 -0.019461
3 S 1.43031800E+01 -0.295787
3 S 6.83945100E+00 -0.452117
3 S 3.01237400E+00 0.122453
3 S 1.41880800E+00 0.716976
3 S 6.23624000E-01 0.409271
3 S 1.34098000E-01 0.022220
3 S 6.55480000E-02 -0.009011
4 S 3.96080500E+06 -0.000000
4 S 5.93115500E+05 -0.000003
4 S 1.34976800E+05 -0.000017
4 S 3.82306700E+04 -0.000074
4 S 1.24715400E+04 -0.000253
4 S 4.50174300E+03 -0.000880
4 S 1.75521200E+03 -0.002365
4 S 7.27303900E+02 -0.006926
4 S 3.16367800E+02 -0.013939
4 S 1.43009800E+02 -0.031438
4 S 6.62180500E+01 -0.026257
4 S 2.99189600E+01 -0.010483
4 S 1.43031800E+01 0.185647
4 S 6.83945100E+00 0.152484
4 S 3.01237400E+00 0.074114
4 S 1.41880800E+00 -1.018097
4 S 6.23624000E-01 0.298037
4 S 1.34098000E-01 1.971989
4 S 6.55480000E-02 -1.179253
5 S 3.96080500E+06 -0.000000
5 S 5.93115500E+05 -0.000002
5 S 1.34976800E+05 -0.000009
5 S 3.82306700E+04 -0.000036
5 S 1.24715400E+04 -0.000132
5 S 4.50174300E+03 -0.000427
5 S 1.75521200E+03 -0.001250
5 S 7.27303900E+02 -0.003295
5 S 3.16367800E+02 -0.007582
5 S 1.43009800E+02 -0.014229
5 S 6.62180500E+01 -0.016938
5 S 2.99189600E+01 0.004454
5 S 1.43031800E+01 0.068670
5 S 6.83945100E+00 0.111333
5 S 3.01237400E+00 -0.039008
5 S 1.41880800E+00 -0.221575
5 S 6.23624000E-01 -0.254436
5 S 1.34098000E-01 0.286587
5 S 6.55480000E-02 0.575574
6 S 3.96080500E+06 -0.000001
6 S 5.93115500E+05 -0.000005
6 S 1.34976800E+05 -0.000027
6 S 3.82306700E+04 -0.000123
6 S 1.24715400E+04 -0.000415
6 S 4.50174300E+03 -0.001475
6 S 1.75521200E+03 -0.003859
6 S 7.27303900E+02 -0.011684
6 S 3.16367800E+02 -0.022572
6 S 1.43009800E+02 -0.053998
6 S 6.62180500E+01 -0.040324
6 S 2.99189600E+01 -0.027425
6 S 1.43031800E+01 0.348559
6 S 6.83945100E+00 0.275782
6 S 3.01237400E+00 -0.054998
6 S 1.41880800E+00 -2.292545
6 S 6.23624000E-01 2.635644
6 S 1.34098000E-01 -0.337911
6 S 6.55480000E-02 -1.789607
7 S 2.95840000E-02 1.000000
8 S 1.33500000E-02 1.000000
9 P 1.62058600E+04 0.000042
9 P 3.83627400E+03 0.000373
9 P 1.24604800E+03 0.002149
9 P 4.76753500E+02 0.009445
9 P 2.02189500E+02 0.033297
9 P 9.20948700E+01 0.094759
9 P 4.41472000E+01 0.208144
9 P 2.18546800E+01 0.331805
9 P 1.10859600E+01 0.333175
9 P 5.67410800E+00 0.157601
9 P 2.82317000E+00 0.021445
9 P 1.36862100E+00 -0.002558
9 P 6.44431000E-01 -0.002027
9 P 2.48382000E-01 -0.000360
9 P 9.72550000E-02 0.000034
10 P 1.62058600E+04 -0.000015
10 P 3.83627400E+03 -0.000129
10 P 1.24604800E+03 -0.000748
10 P 4.76753500E+02 -0.003308
10 P 2.02189500E+02 -0.011811
10 P 9.20948700E+01 -0.034533
10 P 4.41472000E+01 -0.078785
10 P 2.18546800E+01 -0.132183
10 P 1.10859600E+01 -0.137195
10 P 5.67410800E+00 0.027075
10 P 2.82317000E+00 0.328891
10 P 1.36862100E+00 0.457280
10 P 6.44431000E-01 0.288908
10 P 2.48382000E-01 0.047433
10 P 9.72550000E-02 -0.003522
11 P 1.62058600E+04 0.000010
11 P 3.83627400E+03 0.000081
11 P 1.24604800E+03 0.000512
11 P 4.76753500E+02 0.002071
11 P 2.02189500E+02 0.008111
11 P 9.20948700E+01 0.021557
11 P 4.41472000E+01 0.055316
11 P 2.18546800E+01 0.080263
11 P 1.10859600E+01 0.117730
11 P 5.67410800E+00 -0.065069
11 P 2.82317000E+00 -0.282914
11 P 1.36862100E+00 -0.649166
11 P 6.44431000E-01 0.692567
11 P 2.48382000E-01 0.978990
11 P 9.72550000E-02 -0.921357
12 P 1.62058600E+04 0.000004
12 P 3.83627400E+03 0.000040
12 P 1.24604800E+03 0.000226
12 P 4.76753500E+02 0.001013
12 P 2.02189500E+02 0.003575
12 P 9.20948700E+01 0.010612
12 P 4.41472000E+01 0.023902
12 P 2.18546800E+01 0.041279
12 P 1.10859600E+01 0.041475
12 P 5.67410800E+00 -0.009458
12 P 2.82317000E+00 -0.123695
12 P 1.36862100E+00 -0.174392
12 P 6.44431000E-01 -0.129170
12 P 2.48382000E-01 0.400348
12 P 9.72550000E-02 0.669646
13 P 1.62058600E+04 0.000003
13 P 3.83627400E+03 0.000030
13 P 1.24604800E+03 0.000172
13 P 4.76753500E+02 0.000762
13 P 2.02189500E+02 0.002726
13 P 9.20948700E+01 0.007976
13 P 4.41472000E+01 0.018287
13 P 2.18546800E+01 0.030776
13 P 1.10859600E+01 0.032373
13 P 5.67410800E+00 -0.009978
13 P 2.82317000E+00 -0.090529
13 P 1.36862100E+00 -0.138004
13 P 6.44431000E-01 -0.077965
13 P 2.48382000E-01 0.229560
13 P 9.72550000E-02 0.576122
14 P 3.66330000E-02 1.000000
15 P 1.38000000E-02 1.000000
16 D 1.00663000E+02 0.003579
16 D 2.98336000E+01 0.025827
16 D 1.08894000E+01 0.098559
16 D 4.39358000E+00 0.238327
16 D 1.81782000E+00 0.358707
16 D 7.27827000E-01 0.365092
16 D 2.71295000E-01 0.233738
17 D 1.00663000E+02 0.005685
17 D 2.98336000E+01 0.041171
17 D 1.08894000E+01 0.169322
17 D 4.39358000E+00 0.385912
17 D 1.81782000E+00 0.186909
17 D 7.27827000E-01 -0.678113
17 D 2.71295000E-01 -0.258260
18 D 1.00663000E+02 -0.003454
18 D 2.98336000E+01 -0.024925
18 D 1.08894000E+01 -0.097635
18 D 4.39358000E+00 -0.236692
18 D 1.81782000E+00 -0.292350
18 D 7.27827000E-01 -0.004973
18 D 2.71295000E-01 0.506588
19 D 8.83090000E-02 1.000000
20 D 2.87500000E-02 1.000000
21 F 2.73820000E+00 1.000000
22 F 6.54300000E-01 1.000000
23 F 2.22600000E-01 1.000000
24 G 1.73350000E+00 1.000000
25 G 6.32130000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 59 7s6p4d2f
Mn aug-cc-pVTZ 25 93 8s7p5d3f2g
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=m06-2x formula=Br1Mn1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 59 7s6p4d2f
Mn aug-cc-pVTZ 25 93 8s7p5d3f2g
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 -2.51908647 0.00000000 0.00000000 2.223
2 1.79934748 0.00000000 0.00000000 2.160
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 104, 0 ) 0
2 ( 100, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 91.145 angstrom**2
molecular volume = 66.633 angstrom**3
G(cav/disp) = 1.316 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 25.000 2.223
2 35.000 2.160
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 59
Alpha electrons : 32
Beta electrons : 27
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 152
number of shells: 44
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Mn 1.40 112 14.0 590
Br 1.15 112 14.0 590
Grid pruning is: on
Number of quadrature shells: 224
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -3722.09478644
Renormalizing density from 60.00 to 59
Non-variational initial energy
------------------------------
Total energy = -3682.946327
1-e energy = -5478.302022
2-e energy = 1592.735947
HOMO = -0.672439
LUMO = -0.672439
Time after variat. SCF: 58.8
Time prior to 1st pass: 58.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247570
Stack Space remaining (MW): 62.26 62257868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -3724.6959984859 -3.93D+03 1.54D-02 1.80D+00 73.5
1.55D-02 1.68D+00
d= 0,ls=0.5,diis 2 -3724.4877907389 2.08D-01 5.53D-03 1.21D+00 88.8
4.99D-03 1.19D+00
d= 0,ls=0.5,diis 3 -3724.9056817145 -4.18D-01 1.71D-03 4.71D-02 103.9
2.05D-03 7.98D-02
d= 0,ls=0.5,diis 4 -3724.9691823351 -6.35D-02 9.75D-04 2.57D-03 118.8
1.93D-03 1.40D-02
d= 0,ls=0.5,diis 5 -3724.9831266187 -1.39D-02 1.04D-03 1.46D-03 133.2
9.95D-04 4.98D-03
Resetting Diis
d= 0,ls=0.5,diis 6 -3724.9885323444 -5.41D-03 8.93D-04 4.31D-04 146.4
1.01D-03 2.99D-03
d= 0,ls=0.5,diis 7 -3724.9921881161 -3.66D-03 1.62D-04 7.53D-05 159.3
4.40D-04 1.73D-03
d= 0,ls=0.5,diis 8 -3724.9941308674 -1.94D-03 2.39D-04 1.91D-04 172.6
4.96D-04 9.16D-04
d= 0,ls=0.5,diis 9 -3724.9952948239 -1.16D-03 4.22D-04 8.71D-05 188.1
9.60D-04 5.73D-04
d= 0,ls=0.5,diis 10 -3724.9961612370 -8.66D-04 3.16D-04 2.73D-05 200.2
5.83D-04 3.40D-04
d= 0,ls=0.5,diis 11 -3724.9966349042 -4.74D-04 1.32D-04 3.39D-05 212.3
1.91D-04 2.00D-04
d= 0,ls=0.5,diis 12 -3724.9968432007 -2.08D-04 9.59D-05 2.36D-05 224.4
3.00D-04 9.70D-05
d= 0,ls=0.5,diis 13 -3724.9969319019 -8.87D-05 4.82D-05 6.86D-06 236.8
1.48D-04 3.81D-05
d= 0,ls=0.5,diis 14 -3724.9969721041 -4.02D-05 3.58D-05 3.61D-06 249.6
1.06D-04 1.73D-05
d= 0,ls=0.5,diis 15 -3724.9969896435 -1.75D-05 2.33D-05 1.68D-06 262.2
6.43D-05 8.33D-06
d= 0,ls=0.5,diis 16 -3724.9969978263 -8.18D-06 1.46D-05 7.41D-07 274.3
3.11D-05 3.90D-06
d= 0,ls=0.5,diis 17 -3724.9970017171 -3.89D-06 7.39D-06 3.56D-07 288.5
1.85D-05 1.75D-06
d= 0,ls=0.5,diis 18 -3724.9970033701 -1.65D-06 4.40D-06 1.54D-07 300.8
1.45D-05 8.57D-07
d= 0,ls=0.5,diis 19 -3724.9970041203 -7.50D-07 3.21D-06 6.14D-08 313.2
6.05D-06 4.16D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246946
Stack Space remaining (MW): 62.26 62257868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -3725.1243333623 -1.27D-01 4.74D-04 4.71D-03 343.4
5.25D-04 4.61D-03
d= 0,ls=0.5,diis 2 -3725.1307209321 -6.39D-03 6.70D-04 1.76D-03 360.3
6.73D-04 1.14D-03
d= 0,ls=0.5,diis 3 -3725.1327574470 -2.04D-03 6.07D-04 7.02D-04 377.2
4.29D-04 5.25D-04
d= 0,ls=0.5,diis 4 -3725.1336816026 -9.24D-04 5.04D-04 2.70D-04 393.6
2.83D-04 1.73D-04
d= 0,ls=0.5,diis 5 -3725.1341416204 -4.60D-04 2.75D-04 1.10D-04 411.2
1.46D-04 7.48D-05
d= 0,ls=0.5,diis 6 -3725.1343328886 -1.91D-04 1.82D-04 4.74D-05 429.4
7.35D-05 2.84D-05
d= 0,ls=0.5,diis 7 -3725.1344143636 -8.15D-05 1.35D-04 2.06D-05 446.2
4.69D-05 1.07D-05
d= 0,ls=0.5,diis 8 -3725.1344504149 -3.61D-05 5.87D-05 9.39D-06 463.1
2.26D-05 4.74D-06
d= 0,ls=0.5,diis 9 -3725.1344651591 -1.47D-05 4.07D-05 3.95D-06 480.1
1.70D-05 1.84D-06
d= 0,ls=0.5,diis 10 -3725.1344714068 -6.25D-06 2.05D-05 1.70D-06 498.3
9.06D-06 8.90D-07
d= 0,ls=0.5,diis 11 -3725.1344739221 -2.52D-06 1.09D-05 6.70D-07 516.2
5.92D-06 3.83D-07
d= 0,ls=0.5,diis 12 -3725.1344749108 -9.89D-07 5.98D-06 2.54D-07 533.1
4.10D-06 1.59D-07
Total DFT energy = -3725.134475297094
One electron energy = -5549.347455137468
Coulomb energy = 1775.858085347917
Exchange-Corr. energy = -143.391159837616
Nuclear repulsion energy = 202.619748091641
COSMO energy = -10.873693761569
Numeric. integr. density = 58.999999989790
Total iterative time = 492.2s
COSMO solvation results
-----------------------
gas phase energy = -3724.997004484080
sol phase energy = -3725.134475297094
(electrostatic) solvation energy = 0.137470813015 ( 86.26 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.853806D+02
MO Center= 9.5D-01, -1.1D-18, 1.6D-19, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.999953 2 Br s
Vector 2 Occ=1.000000D+00 E=-2.373485D+02
MO Center= -1.3D+00, 2.1D-18, 6.8D-18, r^2= 1.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.988557 1 Mn s 2 -0.151016 1 Mn s
Vector 3 Occ=1.000000D+00 E=-6.336797D+01
MO Center= 9.5D-01, 3.3D-16, -6.5D-16, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.005628 2 Br s 21 0.033813 1 Mn px
Vector 4 Occ=1.000000D+00 E=-5.718760D+01
MO Center= 9.5D-01, -2.5D-15, 3.1D-15, r^2= 9.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.000196 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.718699D+01
MO Center= 9.5D-01, -1.1D-16, -2.3D-15, r^2= 9.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.000123 2 Br pz
Vector 6 Occ=1.000000D+00 E=-5.718699D+01
MO Center= 9.5D-01, 2.2D-15, -3.2D-17, r^2= 9.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.000123 2 Br py
Vector 7 Occ=1.000000D+00 E=-2.801896D+01
MO Center= -1.3D+00, -2.2D-15, -3.6D-16, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986196 1 Mn s 1 0.150499 1 Mn s
21 -0.046166 1 Mn px 18 0.045552 1 Mn px
5 -0.035213 1 Mn s
Vector 8 Occ=1.000000D+00 E=-2.408393D+01
MO Center= -1.3D+00, 6.8D-16, -1.1D-16, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.999824 1 Mn py 22 -0.067211 1 Mn py
19 0.066803 1 Mn py
Vector 9 Occ=1.000000D+00 E=-2.408393D+01
MO Center= -1.3D+00, -1.8D-17, -2.2D-15, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.999824 1 Mn pz 23 -0.067211 1 Mn pz
20 0.066803 1 Mn pz
Vector 10 Occ=1.000000D+00 E=-2.408210D+01
MO Center= -1.3D+00, 1.2D-15, 2.8D-15, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999874 1 Mn px 18 0.078746 1 Mn px
21 -0.075081 1 Mn px
Vector 11 Occ=1.000000D+00 E=-9.031000D+00
MO Center= 9.5D-01, 5.9D-16, 8.7D-16, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.924996 2 Br s 97 0.077774 2 Br s
21 -0.060591 1 Mn px 18 0.045614 1 Mn px
99 0.035338 2 Br s 98 -0.034436 2 Br s
5 -0.027681 1 Mn s
Vector 12 Occ=1.000000D+00 E=-6.850294D+00
MO Center= 9.5D-01, -8.2D-16, -1.8D-15, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.971406 2 Br px 107 0.050325 2 Br px
Vector 13 Occ=1.000000D+00 E=-6.847317D+00
MO Center= 9.5D-01, -4.4D-15, -2.9D-16, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.972399 2 Br py 108 0.049285 2 Br py
Vector 14 Occ=1.000000D+00 E=-6.847317D+00
MO Center= 9.5D-01, 4.9D-16, -4.0D-15, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.972399 2 Br pz 109 0.049285 2 Br pz
Vector 15 Occ=1.000000D+00 E=-3.597603D+00
MO Center= -1.3D+00, 1.4D-15, -1.7D-15, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.004002 1 Mn s
Vector 16 Occ=1.000000D+00 E=-2.884334D+00
MO Center= 9.5D-01, 6.3D-15, 6.3D-15, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.840068 2 Br d 2 121 -0.485013 2 Br d 0
128 0.065414 2 Br d 2 126 -0.037767 2 Br d 0
Vector 17 Occ=1.000000D+00 E=-2.883079D+00
MO Center= 9.5D-01, -4.4D-14, 4.6D-16, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.970214 2 Br d -2 124 0.075319 2 Br d -2
Vector 18 Occ=1.000000D+00 E=-2.883079D+00
MO Center= 9.5D-01, 7.1D-16, -4.4D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.970214 2 Br d 1 127 0.075319 2 Br d 1
Vector 19 Occ=1.000000D+00 E=-2.880224D+00
MO Center= 9.5D-01, -1.0D-15, -3.0D-16, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.970400 2 Br d -1 125 0.074905 2 Br d -1
Vector 20 Occ=1.000000D+00 E=-2.880223D+00
MO Center= 9.5D-01, -4.1D-16, -4.3D-17, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.840392 2 Br d 0 123 0.485200 2 Br d 2
126 0.064869 2 Br d 0 128 0.037452 2 Br d 2
Vector 21 Occ=1.000000D+00 E=-2.449729D+00
MO Center= -1.3D+00, -3.7D-16, -1.2D-14, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.996616 1 Mn pz 23 -0.232740 1 Mn pz
20 0.224184 1 Mn pz
Vector 22 Occ=1.000000D+00 E=-2.449729D+00
MO Center= -1.3D+00, -1.3D-14, 3.6D-16, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.996616 1 Mn py 22 -0.232740 1 Mn py
19 0.224184 1 Mn py
Vector 23 Occ=1.000000D+00 E=-2.449249D+00
MO Center= -1.3D+00, 1.2D-14, 1.3D-14, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.997584 1 Mn px 21 -0.287239 1 Mn px
18 0.282406 1 Mn px
Vector 24 Occ=1.000000D+00 E=-8.618179D-01
MO Center= 8.2D-01, 3.8D-14, 4.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.635105 2 Br s 99 0.257816 2 Br s
97 0.240665 2 Br s 18 0.107272 1 Mn px
34 0.098543 1 Mn d 2 32 -0.056894 1 Mn d 0
5 0.052168 1 Mn s 21 -0.048175 1 Mn px
12 -0.037926 1 Mn px 110 -0.034102 2 Br px
Vector 25 Occ=1.000000D+00 E=-5.725195D-01
MO Center= -1.3D+00, -8.6D-14, -1.5D-15, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.982417 1 Mn d -2 111 0.069519 2 Br py
108 0.035032 2 Br py 22 0.034157 1 Mn py
Vector 26 Occ=1.000000D+00 E=-5.725195D-01
MO Center= -1.3D+00, 3.7D-15, -5.5D-13, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.982417 1 Mn d 1 112 -0.069519 2 Br pz
109 -0.035032 2 Br pz 23 -0.034157 1 Mn pz
Vector 27 Occ=1.000000D+00 E=-5.724505D-01
MO Center= -1.1D+00, 8.9D-14, 5.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.828175 1 Mn d 2 32 -0.478147 1 Mn d 0
99 -0.145604 2 Br s 110 -0.128997 2 Br px
98 -0.094745 2 Br s 5 0.086702 1 Mn s
100 -0.079484 2 Br s 107 -0.078874 2 Br px
18 0.049671 1 Mn px 97 -0.039228 2 Br s
Vector 28 Occ=1.000000D+00 E=-5.700049D-01
MO Center= -1.3D+00, -1.6D-15, 3.0D-15, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.995393 1 Mn d -1
Vector 29 Occ=1.000000D+00 E=-5.699807D-01
MO Center= -1.3D+00, 3.4D-15, 3.8D-16, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.862043 1 Mn d 0 34 0.497701 1 Mn d 2
Vector 30 Occ=1.000000D+00 E=-4.061295D-01
MO Center= 5.2D-01, 1.3D-14, 1.2D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.492628 2 Br px 113 0.249163 2 Br px
18 -0.244141 1 Mn px 107 0.242536 2 Br px
34 0.238358 1 Mn d 2 32 -0.137616 1 Mn d 0
21 0.132243 1 Mn px 5 -0.126769 1 Mn s
4 -0.123689 1 Mn s 3 0.101764 1 Mn s
Vector 31 Occ=1.000000D+00 E=-3.715573D-01
MO Center= 8.3D-01, -3.3D-14, 1.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.556805 2 Br py 114 0.327016 2 Br py
108 0.280018 2 Br py 19 0.277498 1 Mn py
22 -0.220149 1 Mn py 30 -0.171681 1 Mn d -2
13 -0.029302 1 Mn py
Vector 32 Occ=1.000000D+00 E=-3.715573D-01
MO Center= 8.3D-01, 1.3D-14, -3.7D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.556805 2 Br pz 115 0.327016 2 Br pz
109 0.280018 2 Br pz 20 0.277498 1 Mn pz
23 -0.220149 1 Mn pz 33 0.171681 1 Mn d 1
14 -0.029302 1 Mn pz
Vector 33 Occ=0.000000D+00 E=-8.757403D-02
MO Center= -1.7D+00, 7.3D-14, 5.3D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.718897 1 Mn px 21 -0.619455 1 Mn px
7 -0.590604 1 Mn s 5 -0.586528 1 Mn s
113 -0.222948 2 Br px 100 0.217478 2 Br s
110 -0.198853 2 Br px 4 -0.168333 1 Mn s
116 -0.130316 2 Br px 99 0.128996 2 Br s
Vector 34 Occ=0.000000D+00 E=-2.215299D-03
MO Center= -1.5D+00, 3.5D-13, -4.1D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.700666 1 Mn py 28 0.686182 1 Mn py
22 -0.422537 1 Mn py 25 0.355179 1 Mn py
117 -0.189959 2 Br py 111 -0.120767 2 Br py
114 -0.089445 2 Br py 108 -0.058755 2 Br py
13 -0.042371 1 Mn py 134 -0.041921 2 Br d -2
Vector 35 Occ=0.000000D+00 E=-2.215299D-03
MO Center= -1.5D+00, 3.9D-14, -6.4D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.700666 1 Mn pz 29 0.686182 1 Mn pz
23 -0.422537 1 Mn pz 26 0.355179 1 Mn pz
118 -0.189959 2 Br pz 112 -0.120767 2 Br pz
115 -0.089445 2 Br pz 109 -0.058755 2 Br pz
14 -0.042371 1 Mn pz 137 0.041921 2 Br d 1
Vector 36 Occ=0.000000D+00 E= 1.859004D-03
MO Center= 1.4D+00, -4.4D-13, 1.7D-13, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.545690 1 Mn s 7 -0.968899 1 Mn s
27 0.830490 1 Mn px 100 -0.343966 2 Br s
18 0.150400 1 Mn px 98 -0.132546 2 Br s
113 -0.101788 2 Br px 21 -0.098367 1 Mn px
4 -0.093087 1 Mn s 54 0.092961 1 Mn d 2
Vector 37 Occ=0.000000D+00 E= 1.387552D-02
MO Center= -3.8D+00, 3.1D-13, 3.9D-13, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.150327 1 Mn s 8 -1.647628 1 Mn s
100 -1.031810 2 Br s 21 0.899593 1 Mn px
27 0.779156 1 Mn px 18 -0.763980 1 Mn px
116 0.409022 2 Br px 24 0.237054 1 Mn px
113 0.160810 2 Br px 4 0.124474 1 Mn s
Vector 38 Occ=0.000000D+00 E= 3.233352D-02
MO Center= -5.2D-01, -5.2D-14, -8.1D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.521034 1 Mn py 22 -1.292430 1 Mn py
28 -1.172558 1 Mn py 25 1.158961 1 Mn py
117 -0.264307 2 Br py 50 -0.179247 1 Mn d -2
45 0.076995 1 Mn d -2 13 -0.072632 1 Mn py
111 -0.052597 2 Br py 129 -0.051349 2 Br d -2
Vector 39 Occ=0.000000D+00 E= 3.233352D-02
MO Center= -5.2D-01, -5.7D-15, 2.2D-15, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.521034 1 Mn pz 23 -1.292430 1 Mn pz
29 -1.172558 1 Mn pz 26 1.158961 1 Mn pz
118 -0.264307 2 Br pz 53 0.179247 1 Mn d 1
48 -0.076995 1 Mn d 1 14 -0.072632 1 Mn pz
112 -0.052597 2 Br pz 132 0.051349 2 Br d 1
Vector 40 Occ=0.000000D+00 E= 4.749912D-02
MO Center= -1.9D-01, 6.1D-15, 6.1D-14, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 6.216252 2 Br s 7 -5.598583 1 Mn s
24 -3.127749 1 Mn px 116 -2.679064 2 Br px
21 -1.357180 1 Mn px 5 -1.345888 1 Mn s
54 -1.008278 1 Mn d 2 8 0.987601 1 Mn s
18 0.899707 1 Mn px 27 0.747549 1 Mn px
Vector 41 Occ=0.000000D+00 E= 5.461432D-02
MO Center= -1.3D+00, -2.7D-14, 1.1D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.048059 1 Mn d -1 46 -0.123014 1 Mn d -1
41 0.061368 1 Mn d -1 130 0.037418 2 Br d -1
135 0.030439 2 Br d -1
Vector 42 Occ=0.000000D+00 E= 5.491923D-02
MO Center= -1.3D+00, -3.8D-14, 6.6D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.909085 1 Mn d 0 54 0.524859 1 Mn d 2
47 -0.109187 1 Mn d 0 49 -0.063039 1 Mn d 2
42 0.053633 1 Mn d 0 131 0.032410 2 Br d 0
44 0.030965 1 Mn d 2 136 0.026226 2 Br d 0
Vector 43 Occ=0.000000D+00 E= 6.737495D-02
MO Center= -1.6D+00, 5.7D-14, -3.0D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.011793 1 Mn d -2 19 0.929324 1 Mn py
22 -0.903698 1 Mn py 25 0.442518 1 Mn py
28 -0.434340 1 Mn py 114 -0.320175 2 Br py
117 0.230247 2 Br py 45 -0.173919 1 Mn d -2
108 -0.093705 2 Br py 134 -0.084498 2 Br d -2
Vector 44 Occ=0.000000D+00 E= 6.737495D-02
MO Center= -1.6D+00, 9.8D-15, 4.9D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.011793 1 Mn d 1 20 0.929324 1 Mn pz
23 -0.903698 1 Mn pz 26 0.442518 1 Mn pz
29 -0.434340 1 Mn pz 115 -0.320175 2 Br pz
118 0.230247 2 Br pz 48 0.173919 1 Mn d 1
109 -0.093705 2 Br pz 137 0.084498 2 Br d 1
Vector 45 Occ=0.000000D+00 E= 7.206025D-02
MO Center= -3.9D-01, -9.8D-14, -8.2D-14, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.920917 1 Mn s 24 2.808582 1 Mn px
100 -2.417411 2 Br s 116 2.147259 2 Br px
8 -1.973693 1 Mn s 27 -1.688332 1 Mn px
54 -0.487841 1 Mn d 2 99 -0.343373 2 Br s
18 0.321712 1 Mn px 52 0.281655 1 Mn d 0
Vector 46 Occ=0.000000D+00 E= 9.282051D-02
MO Center= 1.2D-01, 4.2D-13, -3.5D-15, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.342841 2 Br py 50 -1.792162 1 Mn d -2
25 -1.237702 1 Mn py 28 -1.005768 1 Mn py
114 -0.567017 2 Br py 22 0.327196 1 Mn py
19 -0.322186 1 Mn py 129 0.088224 2 Br d -2
105 0.076408 2 Br py 108 -0.075079 2 Br py
Vector 47 Occ=0.000000D+00 E= 9.282051D-02
MO Center= 1.2D-01, -1.1D-15, 2.6D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.342841 2 Br pz 53 1.792162 1 Mn d 1
26 -1.237702 1 Mn pz 29 -1.005768 1 Mn pz
115 -0.567017 2 Br pz 23 0.327196 1 Mn pz
20 -0.322186 1 Mn pz 132 -0.088224 2 Br d 1
106 0.076408 2 Br pz 109 -0.075079 2 Br pz
Vector 48 Occ=0.000000D+00 E= 1.005823D-01
MO Center= -1.0D+00, -4.5D-13, -1.3D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.886240 1 Mn s 100 -3.384013 2 Br s
5 -3.134558 1 Mn s 24 2.080856 1 Mn px
8 -1.446916 1 Mn s 54 1.217650 1 Mn d 2
3 -1.091308 1 Mn s 21 -0.879473 1 Mn px
18 0.853571 1 Mn px 116 -0.715949 2 Br px
Vector 49 Occ=0.000000D+00 E= 1.070647D-01
MO Center= -1.8D+00, -4.4D-14, 9.2D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.963662 1 Mn s 21 4.263761 1 Mn px
18 -3.400805 1 Mn px 8 -2.241381 1 Mn s
116 2.237567 2 Br px 100 -1.762626 2 Br s
54 -0.916057 1 Mn d 2 24 -0.710781 1 Mn px
5 -0.693117 1 Mn s 52 0.528886 1 Mn d 0
Vector 50 Occ=0.000000D+00 E= 1.614226D-01
MO Center= -9.8D-01, -5.7D-14, 1.2D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.521438 1 Mn py 19 -5.038669 1 Mn py
25 -2.971303 1 Mn py 117 1.373325 2 Br py
50 -0.703285 1 Mn d -2 28 0.697037 1 Mn py
134 -0.296012 2 Br d -2 13 0.250643 1 Mn py
114 -0.076464 2 Br py 111 -0.074017 2 Br py
Vector 51 Occ=0.000000D+00 E= 1.614226D-01
MO Center= -9.8D-01, 1.0D-14, -7.1D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.521438 1 Mn pz 20 -5.038669 1 Mn pz
26 -2.971303 1 Mn pz 118 1.373325 2 Br pz
53 0.703285 1 Mn d 1 29 0.697037 1 Mn pz
137 0.296012 2 Br d 1 14 0.250643 1 Mn pz
115 -0.076464 2 Br pz 112 -0.074017 2 Br pz
Vector 52 Occ=0.000000D+00 E= 1.913952D-01
MO Center= 5.1D-01, -1.1D-14, -1.9D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 16.014343 2 Br s 7 -11.669244 1 Mn s
24 -7.147575 1 Mn px 21 -4.644343 1 Mn px
18 3.182090 1 Mn px 116 -3.118368 2 Br px
5 -2.486335 1 Mn s 113 -2.101909 2 Br px
54 -1.571460 1 Mn d 2 99 -1.504821 2 Br s
Vector 53 Occ=0.000000D+00 E= 1.978691D-01
MO Center= 4.2D-01, 5.8D-16, 1.1D-14, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.894103 2 Br d -1 51 -0.520894 1 Mn d -1
46 0.346540 1 Mn d -1 31 -0.115346 1 Mn d -1
125 0.109968 2 Br d -1 120 -0.091233 2 Br d -1
70 0.032472 1 Mn f -2
Vector 54 Occ=0.000000D+00 E= 1.984258D-01
MO Center= 4.3D-01, 6.9D-15, 5.4D-15, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.777205 2 Br d 0 52 -0.447474 1 Mn d 0
138 0.448720 2 Br d 2 47 0.293439 1 Mn d 0
54 -0.258348 1 Mn d 2 49 0.169417 1 Mn d 2
32 -0.098306 1 Mn d 0 126 0.095536 2 Br d 0
121 -0.079244 2 Br d 0 34 -0.056757 1 Mn d 2
Vector 55 Occ=0.000000D+00 E= 2.115922D-01
MO Center= -1.1D+00, 1.4D-15, 8.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 7.816356 2 Br s 7 -5.871162 1 Mn s
24 -5.057595 1 Mn px 116 -2.761918 2 Br px
21 2.586850 1 Mn px 5 -2.308836 1 Mn s
18 -1.983401 1 Mn px 27 1.063762 1 Mn px
3 -0.978181 1 Mn s 8 0.811064 1 Mn s
Vector 56 Occ=0.000000D+00 E= 2.527182D-01
MO Center= -1.0D+00, 2.5D-14, 1.5D-15, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.166233 1 Mn py 19 -1.649123 1 Mn py
117 -1.262647 2 Br py 45 -1.008978 1 Mn d -2
50 0.987336 1 Mn d -2 114 0.514614 2 Br py
134 0.460808 2 Br d -2 28 0.411340 1 Mn py
30 0.251949 1 Mn d -2 25 0.098401 1 Mn py
Vector 57 Occ=0.000000D+00 E= 2.527182D-01
MO Center= -1.0D+00, 8.8D-15, -6.8D-15, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.166233 1 Mn pz 20 -1.649124 1 Mn pz
118 -1.262647 2 Br pz 48 1.008978 1 Mn d 1
53 -0.987336 1 Mn d 1 115 0.514614 2 Br pz
137 -0.460808 2 Br d 1 29 0.411340 1 Mn pz
33 -0.251949 1 Mn d 1 26 0.098401 1 Mn pz
Vector 58 Occ=0.000000D+00 E= 2.748199D-01
MO Center= -9.6D-01, -5.0D-15, 9.4D-15, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.312294 1 Mn d -1 135 -0.598625 2 Br d -1
51 -0.488737 1 Mn d -1 31 -0.270818 1 Mn d -1
41 -0.069528 1 Mn d -1 130 0.053690 2 Br d -1
36 -0.052689 1 Mn d -1 125 -0.050245 2 Br d -1
120 0.032051 2 Br d -1 70 0.026713 1 Mn f -2
Vector 59 Occ=0.000000D+00 E= 2.758358D-01
MO Center= -9.7D-01, 6.3D-16, 7.4D-15, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.137642 1 Mn d 0 49 0.656817 1 Mn d 2
136 -0.514315 2 Br d 0 52 -0.423984 1 Mn d 0
138 -0.296940 2 Br d 2 54 -0.244787 1 Mn d 2
32 -0.234670 1 Mn d 0 34 -0.135487 1 Mn d 2
42 -0.059539 1 Mn d 0 131 0.047034 2 Br d 0
Vector 60 Occ=0.000000D+00 E= 2.955352D-01
MO Center= 4.9D-01, 1.5D-13, 1.8D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.019230 1 Mn s 21 -2.826886 1 Mn px
24 2.836058 1 Mn px 5 -2.549468 1 Mn s
18 2.393223 1 Mn px 100 -2.076806 2 Br s
99 -1.268259 2 Br s 3 -1.151511 1 Mn s
49 1.104657 1 Mn d 2 138 1.104000 2 Br d 2
Vector 61 Occ=0.000000D+00 E= 3.239813D-01
MO Center= 2.0D-01, -2.2D-14, 1.6D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.127486 1 Mn py 19 -3.829383 1 Mn py
45 1.804527 1 Mn d -2 134 1.720555 2 Br d -2
117 -1.061177 2 Br py 114 -0.476111 2 Br py
25 0.457306 1 Mn py 111 -0.365194 2 Br py
13 0.320565 1 Mn py 28 0.167786 1 Mn py
Vector 62 Occ=0.000000D+00 E= 3.239813D-01
MO Center= 2.0D-01, 1.4D-15, -1.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.127486 1 Mn pz 20 -3.829383 1 Mn pz
48 -1.804527 1 Mn d 1 137 -1.720555 2 Br d 1
118 -1.061177 2 Br pz 115 -0.476111 2 Br pz
26 0.457306 1 Mn pz 112 -0.365194 2 Br pz
14 0.320565 1 Mn pz 29 0.167786 1 Mn pz
Vector 63 Occ=0.000000D+00 E= 3.858866D-01
MO Center= -7.8D-01, -1.6D-13, -8.7D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 20.004050 1 Mn px 18 -15.576168 1 Mn px
100 -9.743913 2 Br s 5 7.851341 1 Mn s
7 5.775058 1 Mn s 24 3.360251 1 Mn px
113 3.300153 2 Br px 116 3.213231 2 Br px
3 3.049394 1 Mn s 49 2.659321 1 Mn d 2
Vector 64 Occ=0.000000D+00 E= 4.588826D-01
MO Center= 4.9D-01, -5.7D-14, 1.7D-14, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.204400 2 Br py 22 -2.354773 1 Mn py
111 -1.477536 2 Br py 19 1.356227 1 Mn py
45 -1.300360 1 Mn d -2 117 -1.254024 2 Br py
134 -1.068309 2 Br d -2 105 -0.634026 2 Br py
50 0.441951 1 Mn d -2 28 0.416496 1 Mn py
Vector 65 Occ=0.000000D+00 E= 4.588826D-01
MO Center= 4.9D-01, 1.5D-14, -3.6D-13, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.204400 2 Br pz 23 -2.354773 1 Mn pz
112 -1.477536 2 Br pz 20 1.356227 1 Mn pz
48 1.300360 1 Mn d 1 118 -1.254024 2 Br pz
137 1.068309 2 Br d 1 106 -0.634026 2 Br pz
53 -0.441951 1 Mn d 1 29 0.416496 1 Mn pz
Vector 66 Occ=0.000000D+00 E= 4.617865D-01
MO Center= -1.2D+00, -1.2D-13, 5.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.106164 1 Mn s 7 -4.762730 1 Mn s
4 -3.557714 1 Mn s 6 1.758616 1 Mn s
3 1.693036 1 Mn s 8 1.424113 1 Mn s
99 -1.057115 2 Br s 21 -1.006011 1 Mn px
138 0.896844 2 Br d 2 100 0.885766 2 Br s
Vector 67 Occ=0.000000D+00 E= 5.944955D-01
MO Center= 1.1D+00, -1.7D-13, 8.1D-14, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.537085 1 Mn px 18 -18.014609 1 Mn px
100 -15.751895 2 Br s 7 8.325658 1 Mn s
5 7.993674 1 Mn s 113 6.494133 2 Br px
24 5.328402 1 Mn px 3 3.434306 1 Mn s
116 2.375117 2 Br px 49 1.549125 1 Mn d 2
Vector 68 Occ=0.000000D+00 E= 6.112504D-01
MO Center= 1.4D-01, -2.7D-13, -3.0D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 12.675672 2 Br s 18 -8.806254 1 Mn px
5 -8.337876 1 Mn s 21 6.457926 1 Mn px
7 -5.328238 1 Mn s 24 -5.027006 1 Mn px
113 -4.486747 2 Br px 3 -3.631241 1 Mn s
116 -2.955431 2 Br px 138 2.116709 2 Br d 2
Vector 69 Occ=0.000000D+00 E= 6.275384D-01
MO Center= 4.9D-01, 7.2D-15, -7.2D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -7.456970 1 Mn pz 20 7.401486 1 Mn pz
26 1.407196 1 Mn pz 137 -1.354736 2 Br d 1
118 -1.265478 2 Br pz 132 1.045427 2 Br d 1
53 -0.577856 1 Mn d 1 43 -0.322003 1 Mn d 1
74 0.235200 1 Mn f 2 112 -0.177194 2 Br pz
Vector 70 Occ=0.000000D+00 E= 6.275384D-01
MO Center= 4.9D-01, 1.2D-13, -3.7D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -7.456969 1 Mn py 19 7.401485 1 Mn py
25 1.407196 1 Mn py 134 1.354736 2 Br d -2
117 -1.265478 2 Br py 129 -1.045427 2 Br d -2
50 0.577856 1 Mn d -2 40 0.322003 1 Mn d -2
69 0.283300 1 Mn f -3 111 -0.177194 2 Br py
Vector 71 Occ=0.000000D+00 E= 6.298388D-01
MO Center= 4.3D-01, -1.3D-14, 3.1D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.078271 2 Br d -1 135 -1.028768 2 Br d -1
70 0.457846 1 Mn f -2 147 -0.274830 2 Br f -2
51 0.216270 1 Mn d -1 120 -0.144323 2 Br d -1
41 0.141430 1 Mn d -1 46 -0.079177 1 Mn d -1
31 0.068422 1 Mn d -1 36 0.057978 1 Mn d -1
Vector 72 Occ=0.000000D+00 E= 6.301309D-01
MO Center= 4.4D-01, -1.8D-14, -2.3D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.937766 2 Br d 0 136 -0.892751 2 Br d 0
133 0.541420 2 Br d 2 138 -0.515430 2 Br d 2
73 -0.359114 1 Mn f 1 75 -0.278168 1 Mn f 3
150 0.215652 2 Br f 1 52 0.187312 1 Mn d 0
152 0.167043 2 Br f 3 121 -0.125659 2 Br d 0
Vector 73 Occ=0.000000D+00 E= 6.708922D-01
MO Center= -9.7D-01, -1.2D-14, -3.2D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.721051 1 Mn f 0 74 0.554829 1 Mn f 2
149 0.310220 2 Br f 0 151 0.240220 2 Br f 2
23 -0.201230 1 Mn pz 20 0.190857 1 Mn pz
142 -0.053209 2 Br f 0 144 -0.041445 2 Br f 2
Vector 74 Occ=0.000000D+00 E= 6.708922D-01
MO Center= -9.7D-01, -7.4D-15, -3.3D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.880182 1 Mn f -1 148 0.379880 2 Br f -1
69 0.230278 1 Mn f -3 22 0.201208 1 Mn py
19 -0.190837 1 Mn py 146 0.098146 2 Br f -3
141 -0.065349 2 Br f -1
Vector 75 Occ=0.000000D+00 E= 6.852180D-01
MO Center= -4.2D-03, 1.2D-14, 3.8D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.849401 2 Br d -1 70 -0.610996 1 Mn f -2
135 -0.518271 2 Br d -1 147 0.399581 2 Br f -2
46 0.186481 1 Mn d -1 41 -0.135067 1 Mn d -1
120 -0.124367 2 Br d -1 31 -0.056685 1 Mn d -1
36 -0.054671 1 Mn d -1 140 -0.051562 2 Br f -2
Vector 76 Occ=0.000000D+00 E= 6.859992D-01
MO Center= -1.1D-02, 1.8D-14, 2.3D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.730378 2 Br d 0 73 0.484240 1 Mn f 1
136 -0.445080 2 Br d 0 133 0.421684 2 Br d 2
75 0.375090 1 Mn f 3 150 -0.317789 2 Br f 1
138 -0.256967 2 Br d 2 152 -0.246159 2 Br f 3
47 0.162513 1 Mn d 0 42 -0.118465 1 Mn d 0
Vector 77 Occ=0.000000D+00 E= 7.026361D-01
MO Center= -1.0D+00, 7.1D-13, 4.3D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -28.115848 1 Mn py 19 26.732040 1 Mn py
25 1.198159 1 Mn py 134 -1.055027 2 Br d -2
114 0.814271 2 Br py 13 -0.617814 1 Mn py
45 -0.518438 1 Mn d -2 129 0.441690 2 Br d -2
28 -0.376438 1 Mn py 40 -0.303293 1 Mn d -2
Vector 78 Occ=0.000000D+00 E= 7.026361D-01
MO Center= -1.0D+00, 1.0D-14, 5.1D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -28.115847 1 Mn pz 20 26.732039 1 Mn pz
26 1.198159 1 Mn pz 137 1.055027 2 Br d 1
115 0.814270 2 Br pz 14 -0.617814 1 Mn pz
48 0.518438 1 Mn d 1 132 -0.441690 2 Br d 1
29 -0.376438 1 Mn pz 43 0.303293 1 Mn d 1
Vector 79 Occ=0.000000D+00 E= 7.872164D-01
MO Center= -3.0D-01, -1.8D-14, 5.2D-14, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 7.888014 1 Mn px 21 -7.046651 1 Mn px
99 -2.440512 2 Br s 24 1.739570 1 Mn px
7 1.242733 1 Mn s 100 -1.247491 2 Br s
5 1.142334 1 Mn s 49 1.133500 1 Mn d 2
113 0.935102 2 Br px 133 -0.798219 2 Br d 2
Vector 80 Occ=0.000000D+00 E= 8.212334D-01
MO Center= 5.9D-01, -1.0D-14, -1.0D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.827280 2 Br f 0 151 0.640226 2 Br f 2
72 -0.355041 1 Mn f 0 74 -0.276782 1 Mn f 2
142 -0.116902 2 Br f 0 144 -0.090445 2 Br f 2
Vector 81 Occ=0.000000D+00 E= 8.212334D-01
MO Center= 5.9D-01, -1.2D-14, -1.2D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.012747 2 Br f -1 71 -0.436233 1 Mn f -1
146 0.261965 2 Br f -3 141 -0.143090 2 Br f -1
69 -0.111191 1 Mn f -3 139 -0.037033 2 Br f -3
Vector 82 Occ=0.000000D+00 E= 8.621193D-01
MO Center= -5.8D-01, 1.7D-13, 1.8D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.427115 1 Mn py 19 -2.204782 1 Mn py
45 1.726808 1 Mn d -2 114 -1.493814 2 Br py
134 1.419026 2 Br d -2 40 -1.026836 1 Mn d -2
146 -0.861709 2 Br f -3 69 0.562594 1 Mn f -3
30 -0.361883 1 Mn d -2 35 -0.359186 1 Mn d -2
Vector 83 Occ=0.000000D+00 E= 8.621193D-01
MO Center= -5.8D-01, 3.1D-15, 1.3D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.427115 1 Mn pz 20 -2.204782 1 Mn pz
48 -1.726808 1 Mn d 1 115 -1.493814 2 Br pz
137 -1.419026 2 Br d 1 43 1.026836 1 Mn d 1
151 -0.703635 2 Br f 2 149 0.544952 2 Br f 0
74 0.459198 1 Mn f 2 33 0.361883 1 Mn d 1
Vector 84 Occ=0.000000D+00 E= 8.920270D-01
MO Center= -1.1D+00, 3.6D-13, 3.4D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.164513 2 Br s 21 -3.036317 1 Mn px
7 -3.001253 1 Mn s 5 -2.536883 1 Mn s
24 -2.004189 1 Mn px 49 -1.440397 1 Mn d 2
18 1.181385 1 Mn px 116 -1.150371 2 Br px
99 1.101116 2 Br s 3 -1.036310 1 Mn s
Vector 85 Occ=0.000000D+00 E= 9.004789D-01
MO Center= -8.5D-01, 3.5D-13, 9.1D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -6.649642 1 Mn py 19 6.143084 1 Mn py
69 -1.062937 1 Mn f -3 45 -0.982710 1 Mn d -2
114 0.940323 2 Br py 129 -0.836843 2 Br d -2
117 -0.512190 2 Br py 40 0.471920 1 Mn d -2
25 0.346578 1 Mn py 50 0.346057 1 Mn d -2
Vector 86 Occ=0.000000D+00 E= 9.004789D-01
MO Center= -8.5D-01, 5.7D-13, 5.3D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -6.649644 1 Mn pz 20 6.143085 1 Mn pz
48 0.982711 1 Mn d 1 115 0.940323 2 Br pz
74 -0.867589 1 Mn f 2 132 0.836843 2 Br d 1
72 0.672489 1 Mn f 0 118 -0.512190 2 Br pz
43 -0.471920 1 Mn d 1 26 0.346578 1 Mn pz
Vector 87 Occ=0.000000D+00 E= 9.016742D-01
MO Center= -1.4D+00, -6.0D-13, -9.7D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.727904 1 Mn d -1 46 -1.036731 1 Mn d -1
31 0.804890 1 Mn d -1 36 0.633794 1 Mn d -1
70 -0.391595 1 Mn f -2 147 -0.322023 2 Br f -2
51 0.306345 1 Mn d -1 135 0.234331 2 Br d -1
140 0.040135 2 Br f -2 130 -0.034524 2 Br d -1
Vector 88 Occ=0.000000D+00 E= 9.021687D-01
MO Center= -1.4D+00, -6.6D-13, -8.9D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.496280 1 Mn d 0 47 -0.898088 1 Mn d 0
44 0.863878 1 Mn d 2 32 0.697145 1 Mn d 0
37 0.548747 1 Mn d 0 49 -0.518511 1 Mn d 2
34 0.402497 1 Mn d 2 39 0.316819 1 Mn d 2
73 0.309834 1 Mn f 1 52 0.265347 1 Mn d 0
Vector 89 Occ=0.000000D+00 E= 9.596028D-01
MO Center= -3.8D-01, -2.0D-13, 1.3D-14, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 43.991437 1 Mn px 18 -36.436593 1 Mn px
5 15.619716 1 Mn s 100 -8.857333 2 Br s
99 -8.277401 2 Br s 113 7.540394 2 Br px
3 6.112023 1 Mn s 4 -3.628340 1 Mn s
49 3.183475 1 Mn d 2 116 2.354184 2 Br px
Vector 90 Occ=0.000000D+00 E= 9.865199D-01
MO Center= 1.7D-01, -1.1D-14, -1.3D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.103561 2 Br f -2 70 0.797473 1 Mn f -2
41 0.714613 1 Mn d -1 31 0.345892 1 Mn d -1
135 -0.316685 2 Br d -1 36 0.264183 1 Mn d -1
140 -0.125863 2 Br f -2 51 0.059604 1 Mn d -1
Vector 91 Occ=0.000000D+00 E= 9.869724D-01
MO Center= 1.7D-01, -1.5D-14, -1.4D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 0.872104 2 Br f 1 152 0.675528 2 Br f 3
73 0.630768 1 Mn f 1 42 -0.618749 1 Mn d 0
75 0.488591 1 Mn f 3 44 -0.357235 1 Mn d 2
32 -0.299536 1 Mn d 0 136 0.274316 2 Br d 0
37 -0.228710 1 Mn d 0 34 -0.172937 1 Mn d 2
Vector 92 Occ=0.000000D+00 E= 1.159458D+00
MO Center= 2.2D-01, -1.0D-13, -7.7D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 15.152341 1 Mn px 21 -15.003020 1 Mn px
100 -4.279932 2 Br s 7 3.146572 1 Mn s
113 2.373422 2 Br px 4 1.674874 1 Mn s
138 -1.599108 2 Br d 2 110 -1.433168 2 Br px
24 1.421118 1 Mn px 99 1.063829 2 Br s
Vector 93 Occ=0.000000D+00 E= 1.311564D+00
MO Center= 3.0D-02, -4.0D-15, -4.1D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.619870 1 Mn pz 115 -2.037524 2 Br pz
20 -1.812154 1 Mn pz 43 -1.764633 1 Mn d 1
137 -1.348998 2 Br d 1 151 -1.193717 2 Br f 2
33 -1.057452 1 Mn d 1 74 0.968784 1 Mn f 2
48 -0.958398 1 Mn d 1 149 0.924555 2 Br f 0
Vector 94 Occ=0.000000D+00 E= 1.311564D+00
MO Center= 3.0D-02, -1.7D-14, -3.5D-15, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.619870 1 Mn py 114 -2.037524 2 Br py
19 -1.812154 1 Mn py 40 1.764633 1 Mn d -2
146 -1.461924 2 Br f -3 134 1.348998 2 Br d -2
69 1.186574 1 Mn f -3 30 1.057452 1 Mn d -2
45 0.958398 1 Mn d -2 35 0.631872 1 Mn d -2
Vector 95 Occ=0.000000D+00 E= 1.634745D+00
MO Center= 6.7D-01, 6.8D-15, 1.1D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.891512 1 Mn px 5 18.544601 1 Mn s
100 -14.990331 2 Br s 113 12.223095 2 Br px
18 -12.027567 1 Mn px 99 -10.015805 2 Br s
3 8.221446 1 Mn s 7 4.979700 1 Mn s
24 4.534093 1 Mn px 12 3.391359 1 Mn px
Vector 96 Occ=0.000000D+00 E= 1.899567D+00
MO Center= 8.9D-01, 5.5D-14, 2.2D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.740373 2 Br pz 106 2.201288 2 Br pz
109 -2.194148 2 Br pz 115 -1.567534 2 Br pz
118 0.779580 2 Br pz 20 0.356591 1 Mn pz
103 0.242853 2 Br pz 23 -0.236210 1 Mn pz
53 0.209058 1 Mn d 1 48 -0.197212 1 Mn d 1
Vector 97 Occ=0.000000D+00 E= 1.899567D+00
MO Center= 8.9D-01, 2.0D-13, 5.7D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.740373 2 Br py 105 2.201288 2 Br py
108 -2.194148 2 Br py 114 -1.567534 2 Br py
117 0.779580 2 Br py 19 0.356591 1 Mn py
102 0.242853 2 Br py 22 -0.236210 1 Mn py
50 -0.209058 1 Mn d -2 45 0.197212 1 Mn d -2
Vector 98 Occ=0.000000D+00 E= 2.007399D+00
MO Center= 9.0D-01, 2.2D-13, 2.0D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.580610 2 Br d -1 130 -1.529915 2 Br d -1
135 0.630786 2 Br d -1 120 -0.461101 2 Br d -1
70 0.100406 1 Mn f -2 63 -0.085952 1 Mn f -2
51 -0.074952 1 Mn d -1 86 -0.073947 1 Mn g -3
140 -0.040159 2 Br f -2 41 0.037376 1 Mn d -1
Vector 99 Occ=0.000000D+00 E= 2.007526D+00
MO Center= 9.0D-01, 1.9D-13, 2.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.368876 2 Br d 0 131 -1.325064 2 Br d 0
128 0.790321 2 Br d 2 133 -0.765026 2 Br d 2
136 0.546372 2 Br d 0 121 -0.399321 2 Br d 0
138 0.315448 2 Br d 2 123 -0.230548 2 Br d 2
73 -0.079284 1 Mn f 1 66 0.067693 1 Mn f 1
Vector 100 Occ=0.000000D+00 E= 2.023347D+00
MO Center= 1.1D+00, -2.7D-12, -2.8D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 5.107588 1 Mn px 21 -4.442079 1 Mn px
100 -3.478228 2 Br s 113 2.235059 2 Br px
7 2.184305 1 Mn s 110 -1.996944 2 Br px
104 -1.521421 2 Br px 24 1.509241 1 Mn px
107 1.351002 2 Br px 133 -1.084946 2 Br d 2
Vector 101 Occ=0.000000D+00 E= 2.031465D+00
MO Center= 6.0D-01, 1.8D-12, 6.2D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.223763 2 Br f -3 146 -1.112417 2 Br f -3
134 0.593381 2 Br d -2 62 0.543853 1 Mn f -3
124 0.471345 2 Br d -2 129 -0.472615 2 Br d -2
22 0.459076 1 Mn py 69 -0.247283 1 Mn f -3
40 0.242952 1 Mn d -2 85 0.223817 1 Mn g -4
Vector 102 Occ=0.000000D+00 E= 2.031465D+00
MO Center= 6.0D-01, 5.9D-14, 1.9D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.954042 2 Br f 0 149 -0.819668 2 Br f 0
144 -0.766729 2 Br f 2 151 0.758382 2 Br f 2
137 0.593384 2 Br d 1 127 0.471347 2 Br d 1
132 -0.472617 2 Br d 1 23 -0.459079 1 Mn pz
67 -0.398494 1 Mn f 2 65 0.379255 1 Mn f 0
Vector 103 Occ=0.000000D+00 E= 2.031697D+00
MO Center= 7.9D-01, -2.7D-13, -2.2D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.034930 2 Br f 2 142 0.932760 2 Br f 0
151 -0.722279 2 Br f 2 149 -0.559205 2 Br f 0
67 0.255206 1 Mn f 2 65 0.143880 1 Mn f 0
137 -0.123426 2 Br d 1 127 -0.098127 2 Br d 1
132 0.098548 2 Br d 1 23 0.094844 1 Mn pz
Vector 104 Occ=0.000000D+00 E= 2.031697D+00
MO Center= 7.9D-01, -2.0D-13, -2.5D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.389381 2 Br f -1 148 -0.913456 2 Br f -1
64 0.289868 1 Mn f -1 134 -0.123442 2 Br d -2
139 0.103616 2 Br f -3 124 -0.098140 2 Br d -2
129 0.098561 2 Br d -2 71 -0.096620 1 Mn f -1
22 -0.094856 1 Mn py 85 -0.061263 1 Mn g -4
Vector 105 Occ=0.000000D+00 E= 2.059390D+00
MO Center= 5.6D-01, -6.6D-14, -6.3D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.343146 2 Br f -2 147 -0.957405 2 Br f -2
63 -0.488432 1 Mn f -2 46 -0.121704 1 Mn d -1
70 0.116394 1 Mn f -2 41 -0.062449 1 Mn d -1
86 -0.054560 1 Mn g -3 31 -0.044508 1 Mn d -1
135 0.039783 2 Br d -1 51 0.035903 1 Mn d -1
Vector 106 Occ=0.000000D+00 E= 2.059674D+00
MO Center= 5.6D-01, -6.7D-14, -7.1D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.062498 2 Br f 1 145 0.823007 2 Br f 3
150 -0.757625 2 Br f 1 152 -0.586854 2 Br f 3
66 -0.385155 1 Mn f 1 68 -0.298340 1 Mn f 3
47 0.105517 1 Mn d 0 73 0.091483 1 Mn f 1
75 0.070862 1 Mn f 3 49 0.060920 1 Mn d 2
Vector 107 Occ=0.000000D+00 E= 2.074378D+00
MO Center= 2.1D-01, -3.1D-14, -4.1D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.770391 1 Mn px 21 -4.739646 1 Mn px
4 1.394498 1 Mn s 100 -1.337846 2 Br s
113 1.184910 2 Br px 152 -1.190215 2 Br f 3
7 1.103061 1 Mn s 145 1.031861 2 Br f 3
5 -0.959870 1 Mn s 150 0.921937 2 Br f 1
Vector 108 Occ=0.000000D+00 E= 2.122978D+00
MO Center= 6.3D-01, 2.3D-18, 7.0D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.070993 1 Mn pz 132 -1.896947 2 Br d 1
127 1.551383 2 Br d 1 20 -1.353978 1 Mn pz
151 -0.726961 2 Br f 2 43 -0.698921 1 Mn d 1
115 -0.639122 2 Br pz 149 0.563113 2 Br f 0
144 0.499370 2 Br f 2 33 -0.490753 1 Mn d 1
Vector 109 Occ=0.000000D+00 E= 2.122978D+00
MO Center= 6.3D-01, 6.7D-13, -4.5D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.070994 1 Mn py 129 1.896947 2 Br d -2
124 -1.551383 2 Br d -2 19 -1.353979 1 Mn py
146 -0.890350 2 Br f -3 40 0.698921 1 Mn d -2
114 -0.639122 2 Br py 139 0.611636 2 Br f -3
69 0.542208 1 Mn f -3 30 0.490753 1 Mn d -2
Vector 110 Occ=0.000000D+00 E= 2.126255D+00
MO Center= -1.2D+00, -1.9D-15, -4.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.888191 1 Mn f 0 67 0.688181 1 Mn f 2
72 -0.488501 1 Mn f 0 74 -0.379175 1 Mn f 2
142 -0.298747 2 Br f 0 149 0.237413 2 Br f 0
144 -0.232632 2 Br f 2 151 0.185395 2 Br f 2
58 0.046470 1 Mn f 0 60 0.036008 1 Mn f 2
Vector 111 Occ=0.000000D+00 E= 2.126255D+00
MO Center= -1.2D+00, -4.4D-15, -2.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.087958 1 Mn f -1 71 -0.598908 1 Mn f -1
141 -0.366855 2 Br f -1 148 0.291952 2 Br f -1
62 0.280753 1 Mn f -3 69 -0.153999 1 Mn f -3
139 -0.093725 2 Br f -3 146 0.074164 2 Br f -3
57 0.056924 1 Mn f -1
Vector 112 Occ=0.000000D+00 E= 2.171385D+00
MO Center= -8.7D-01, 1.6D-15, 3.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.062359 1 Mn f -2 70 -0.751156 1 Mn f -2
140 0.687909 2 Br f -2 147 -0.650347 2 Br f -2
135 0.261396 2 Br d -1 46 -0.171325 1 Mn d -1
125 0.132563 2 Br d -1 130 -0.121826 2 Br d -1
56 0.055915 1 Mn f -2 86 0.045737 1 Mn g -3
Vector 113 Occ=0.000000D+00 E= 2.171637D+00
MO Center= -8.7D-01, 8.9D-17, 1.0D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.840330 1 Mn f 1 68 0.650916 1 Mn f 3
73 -0.594212 1 Mn f 1 143 0.542627 2 Br f 1
150 -0.513341 2 Br f 1 75 -0.460274 1 Mn f 3
145 0.420317 2 Br f 3 152 -0.397632 2 Br f 3
136 -0.226164 2 Br d 0 47 0.148260 1 Mn d 0
Vector 114 Occ=0.000000D+00 E= 2.217782D+00
MO Center= -6.3D-01, -8.5D-14, -3.5D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.319935 1 Mn s 99 -4.044164 2 Br s
100 -2.943779 2 Br s 113 2.692450 2 Br px
3 2.297714 1 Mn s 21 2.195220 1 Mn px
110 1.860089 2 Br px 133 -1.535297 2 Br d 2
18 1.486794 1 Mn px 104 1.286035 2 Br px
Vector 115 Occ=0.000000D+00 E= 2.285295D+00
MO Center= -8.7D-01, 3.0D-13, -3.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.360826 1 Mn py 114 -1.216794 2 Br py
62 -1.032974 1 Mn f -3 134 0.963581 2 Br d -2
69 0.951961 1 Mn f -3 45 0.915135 1 Mn d -2
146 -0.751339 2 Br f -3 139 0.682915 2 Br f -3
19 -0.424156 1 Mn py 124 0.286669 2 Br d -2
Vector 116 Occ=0.000000D+00 E= 2.285295D+00
MO Center= -8.7D-01, -5.0D-15, 3.0D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.360824 1 Mn pz 115 -1.216794 2 Br pz
137 -0.963581 2 Br d 1 48 -0.915135 1 Mn d 1
67 -0.843206 1 Mn f 2 74 0.777132 1 Mn f 2
65 0.653475 1 Mn f 0 151 -0.613405 2 Br f 2
72 -0.602182 1 Mn f 0 144 0.557541 2 Br f 2
Vector 117 Occ=0.000000D+00 E= 2.500620D+00
MO Center= -1.0D+00, -2.3D-12, 7.0D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -11.485231 1 Mn px 18 10.837897 1 Mn px
7 -3.420141 1 Mn s 5 3.279254 1 Mn s
100 3.234765 2 Br s 6 2.951620 1 Mn s
4 -1.789351 1 Mn s 113 -1.354642 2 Br px
110 1.086526 2 Br px 24 -0.959087 1 Mn px
Vector 118 Occ=0.000000D+00 E= 2.585763D+00
MO Center= -1.3D+00, -1.2D-14, -1.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.978742 1 Mn g -1 86 0.369930 1 Mn g -3
79 -0.091288 1 Mn g -1 77 -0.034503 1 Mn g -3
Vector 119 Occ=0.000000D+00 E= 2.585777D+00
MO Center= -1.3D+00, -7.3D-15, -6.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.773636 1 Mn g 0 91 0.692263 1 Mn g 2
93 0.130540 1 Mn g 4 80 -0.072152 1 Mn g 0
82 -0.064573 1 Mn g 2
Vector 120 Occ=0.000000D+00 E= 2.586500D+00
MO Center= -1.3D+00, 4.4D-15, 7.3D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.979533 1 Mn g -2 85 0.369955 1 Mn g -4
148 -0.120571 2 Br f -1 141 0.096463 2 Br f -1
78 -0.091887 1 Mn g -2 76 -0.034703 1 Mn g -4
146 -0.031222 2 Br f -3 19 0.027069 1 Mn py
22 -0.027199 1 Mn py 139 0.025079 2 Br f -3
Vector 121 Occ=0.000000D+00 E= 2.586500D+00
MO Center= -1.3D+00, 8.5D-15, 4.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.785469 1 Mn g 3 90 0.692379 1 Mn g 1
149 0.098518 2 Br f 0 142 -0.078898 2 Br f 0
151 0.076200 2 Br f 2 83 -0.073683 1 Mn g 3
81 -0.064949 1 Mn g 1 144 -0.060903 2 Br f 2
20 0.026934 1 Mn pz 23 -0.027065 1 Mn pz
Vector 122 Occ=0.000000D+00 E= 2.606542D+00
MO Center= -1.3D+00, -8.4D-12, 1.7D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 47.774223 1 Mn py 22 -47.894480 1 Mn py
16 -2.327877 1 Mn py 25 0.706041 1 Mn py
13 -0.634814 1 Mn py 85 -0.192850 1 Mn g -4
114 0.173433 2 Br py 28 -0.164789 1 Mn py
117 -0.144205 2 Br py 45 -0.137768 1 Mn d -2
Vector 123 Occ=0.000000D+00 E= 2.606542D+00
MO Center= -1.3D+00, -2.6D-14, -3.9D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 47.774225 1 Mn pz 23 -47.894481 1 Mn pz
17 -2.327877 1 Mn pz 26 0.706041 1 Mn pz
14 -0.634814 1 Mn pz 115 0.173433 2 Br pz
29 -0.164789 1 Mn pz 90 -0.154856 1 Mn g 1
118 -0.144205 2 Br pz 48 0.137768 1 Mn d 1
Vector 124 Occ=0.000000D+00 E= 2.621460D+00
MO Center= -1.1D+00, 1.2D-11, 3.1D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -38.420708 1 Mn px 18 37.669521 1 Mn px
100 -1.992638 2 Br s 15 -1.892285 1 Mn px
99 1.724476 2 Br s 5 1.417220 1 Mn s
24 1.254485 1 Mn px 110 -1.233642 2 Br px
6 1.110540 1 Mn s 104 -0.880511 2 Br px
Vector 125 Occ=0.000000D+00 E= 2.657605D+00
MO Center= -1.3D+00, 1.9D-16, 1.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.990515 1 Mn g -3 88 -0.374379 1 Mn g -1
147 0.274006 2 Br f -2 130 -0.259874 2 Br d -1
70 0.204718 1 Mn f -2 125 0.177451 2 Br d -1
63 -0.117580 1 Mn f -2 46 0.090664 1 Mn d -1
77 -0.088923 1 Mn g -3 140 -0.054939 2 Br f -2
Vector 126 Occ=0.000000D+00 E= 2.657783D+00
MO Center= -1.3D+00, -7.6D-16, 3.2D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.700392 1 Mn g 4 89 -0.591939 1 Mn g 0
91 0.529446 1 Mn g 2 131 -0.225108 2 Br d 0
150 -0.216642 2 Br f 1 152 -0.167810 2 Br f 3
73 -0.161906 1 Mn f 1 126 0.153712 2 Br d 0
133 -0.129966 2 Br d 2 75 -0.125412 1 Mn f 3
Vector 127 Occ=0.000000D+00 E= 2.835912D+00
MO Center= -9.5D-01, -2.0D-13, -2.1D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.129745 1 Mn px 21 -12.593316 1 Mn px
4 1.266865 1 Mn s 100 -1.184992 2 Br s
97 1.097500 2 Br s 7 1.063380 1 Mn s
5 -0.965548 1 Mn s 133 -0.958883 2 Br d 2
113 0.891547 2 Br px 96 -0.850539 2 Br s
Vector 128 Occ=0.000000D+00 E= 2.888706D+00
MO Center= -1.1D+00, -6.4D-15, 1.8D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.565932 1 Mn pz 23 -9.236356 1 Mn pz
90 0.781117 1 Mn g 1 132 -0.742943 2 Br d 1
92 -0.688676 1 Mn g 3 112 -0.638279 2 Br pz
17 -0.535582 1 Mn pz 106 -0.448654 2 Br pz
74 0.420411 1 Mn f 2 109 0.395579 2 Br pz
Vector 129 Occ=0.000000D+00 E= 2.888706D+00
MO Center= -1.1D+00, 3.4D-13, -4.9D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 9.565937 1 Mn py 22 -9.236361 1 Mn py
85 0.974152 1 Mn g -4 129 0.742943 2 Br d -2
111 -0.638279 2 Br py 16 -0.535582 1 Mn py
69 0.514878 1 Mn f -3 105 -0.448654 2 Br py
139 -0.437021 2 Br f -3 108 0.395579 2 Br py
Vector 130 Occ=0.000000D+00 E= 3.212547D+00
MO Center= -6.3D-01, -1.0D-12, -1.8D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.779079 1 Mn px 21 -33.045651 1 Mn px
99 -6.207631 2 Br s 113 3.358943 2 Br px
110 2.780321 2 Br px 6 -2.127439 1 Mn s
98 2.073111 2 Br s 100 -2.031259 2 Br s
4 1.976907 1 Mn s 133 -1.879616 2 Br d 2
Vector 131 Occ=0.000000D+00 E= 3.813824D+00
MO Center= -1.3D+00, 3.6D-14, -4.2D-14, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.202789 1 Mn d -1 41 1.872732 1 Mn d -1
31 1.098599 1 Mn d -1 46 -0.440209 1 Mn d -1
51 0.137607 1 Mn d -1 147 0.055787 2 Br f -2
130 -0.044227 2 Br d -1 135 0.037315 2 Br d -1
Vector 132 Occ=0.000000D+00 E= 3.813989D+00
MO Center= -1.3D+00, -5.9D-14, -1.4D-13, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.907718 1 Mn d 0 42 1.621962 1 Mn d 0
39 1.101422 1 Mn d 2 32 0.951472 1 Mn d 0
44 0.936440 1 Mn d 2 34 0.549333 1 Mn d 2
47 -0.381275 1 Mn d 0 49 -0.220129 1 Mn d 2
52 0.119174 1 Mn d 0 54 0.068805 1 Mn d 2
Vector 133 Occ=0.000000D+00 E= 4.016989D+00
MO Center= -1.2D+00, 4.7D-16, 5.9D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.629389 1 Mn pz 38 -2.415652 1 Mn d 1
43 -2.372182 1 Mn d 1 23 -2.078956 1 Mn pz
33 -1.428372 1 Mn d 1 132 -0.581962 2 Br d 1
151 -0.394042 2 Br f 2 74 0.365297 1 Mn f 2
115 -0.346435 2 Br pz 112 -0.319645 2 Br pz
Vector 134 Occ=0.000000D+00 E= 4.016989D+00
MO Center= -1.2D+00, -2.2D-14, -6.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.629389 1 Mn py 35 2.415652 1 Mn d -2
40 2.372182 1 Mn d -2 22 -2.078956 1 Mn py
30 1.428372 1 Mn d -2 129 0.581962 2 Br d -2
146 -0.482592 2 Br f -3 69 0.447393 1 Mn f -3
114 -0.346435 2 Br py 111 -0.319645 2 Br py
Vector 135 Occ=0.000000D+00 E= 4.411099D+00
MO Center= 5.8D-01, -9.6D-14, -6.4D-14, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 25.495098 1 Mn px 18 -18.573551 1 Mn px
5 12.376426 1 Mn s 99 -11.562342 2 Br s
98 9.252147 2 Br s 96 9.173492 2 Br s
113 8.234079 2 Br px 3 5.609949 1 Mn s
100 -5.308187 2 Br s 97 -4.501391 2 Br s
Vector 136 Occ=0.000000D+00 E= 4.846380D+00
MO Center= -9.5D-01, 8.2D-14, -2.1D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 20.890465 1 Mn px 21 -12.542811 1 Mn px
99 -9.356655 2 Br s 5 8.676133 1 Mn s
113 6.492870 2 Br px 100 -5.263375 2 Br s
44 4.207717 1 Mn d 2 3 4.050231 1 Mn s
110 3.101349 2 Br px 39 2.874719 1 Mn d 2
Vector 137 Occ=0.000000D+00 E= 7.365262D+00
MO Center= -1.3D+00, 6.7D-16, -3.9D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.851872 1 Mn f 0 60 0.659917 1 Mn f 2
65 -0.428452 1 Mn f 0 67 -0.331907 1 Mn f 2
72 0.167119 1 Mn f 0 74 0.129467 1 Mn f 2
Vector 138 Occ=0.000000D+00 E= 7.365262D+00
MO Center= -1.3D+00, 7.6D-16, -6.4D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.043373 1 Mn f -1 64 -0.524768 1 Mn f -1
55 0.269349 1 Mn f -3 71 0.204692 1 Mn f -1
62 -0.135470 1 Mn f -3 69 0.052837 1 Mn f -3
Vector 139 Occ=0.000000D+00 E= 7.383809D+00
MO Center= -1.3D+00, -2.5D-15, 3.8D-16, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.078321 1 Mn f -2 63 -0.556003 1 Mn f -2
70 0.252057 1 Mn f -2 147 0.062219 2 Br f -2
135 -0.056910 2 Br d -1 77 0.034023 1 Mn g -3
46 0.033207 1 Mn d -1
Vector 140 Occ=0.000000D+00 E= 7.383851D+00
MO Center= -1.3D+00, -2.2D-15, -1.7D-15, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.852487 1 Mn f 1 61 0.660334 1 Mn f 3
66 -0.439581 1 Mn f 1 68 -0.340498 1 Mn f 3
73 0.199300 1 Mn f 1 75 0.154377 1 Mn f 3
136 0.049279 2 Br d 0 150 0.049187 2 Br f 1
152 0.038100 2 Br f 3 47 -0.028761 1 Mn d 0
Vector 141 Occ=0.000000D+00 E= 7.424922D+00
MO Center= -1.3D+00, -6.1D-14, 2.0D-15, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.351497 1 Mn py 19 -1.136195 1 Mn py
55 1.045314 1 Mn f -3 62 -0.567910 1 Mn f -3
69 0.339103 1 Mn f -3 114 -0.304317 2 Br py
57 -0.269851 1 Mn f -1 45 0.246313 1 Mn d -2
134 0.208753 2 Br d -2 64 0.146606 1 Mn f -1
Vector 142 Occ=0.000000D+00 E= 7.424922D+00
MO Center= -1.3D+00, -3.5D-16, -6.0D-14, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.351498 1 Mn pz 20 -1.136195 1 Mn pz
60 0.853457 1 Mn f 2 58 -0.661145 1 Mn f 0
67 -0.463675 1 Mn f 2 65 0.359194 1 Mn f 0
115 -0.304317 2 Br pz 74 0.276867 1 Mn f 2
48 -0.246313 1 Mn d 1 72 -0.214475 1 Mn f 0
Vector 143 Occ=0.000000D+00 E= 7.522963D+00
MO Center= -1.3D+00, -2.2D-13, -2.2D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.833702 1 Mn px 21 -8.549894 1 Mn px
61 0.854779 1 Mn f 3 5 -0.671638 1 Mn s
59 -0.662109 1 Mn f 1 4 0.629876 1 Mn s
68 -0.517625 1 Mn f 3 44 0.470091 1 Mn d 2
110 0.454523 2 Br px 6 -0.446625 1 Mn s
Vector 144 Occ=0.000000D+00 E= 7.832842D+00
MO Center= -1.3D+00, -2.7D-15, 1.5D-15, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.084204 1 Mn g -1 88 -0.475284 1 Mn g -1
77 0.409790 1 Mn g -3 86 -0.179641 1 Mn g -3
Vector 145 Occ=0.000000D+00 E= 7.832848D+00
MO Center= -1.3D+00, -1.8D-15, -3.3D-16, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.857126 1 Mn g 0 82 0.766667 1 Mn g 2
89 -0.375739 1 Mn g 0 91 -0.336088 1 Mn g 2
84 0.144858 1 Mn g 4 93 -0.063498 1 Mn g 4
Vector 146 Occ=0.000000D+00 E= 7.835033D+00
MO Center= -1.3D+00, 3.0D-15, 1.2D-15, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.869565 1 Mn g 3 81 0.766735 1 Mn g 1
92 -0.381552 1 Mn g 3 90 -0.336424 1 Mn g 1
Vector 147 Occ=0.000000D+00 E= 7.835033D+00
MO Center= -1.3D+00, 2.4D-15, -2.4D-15, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.084486 1 Mn g -2 87 -0.475853 1 Mn g -2
76 0.409777 1 Mn g -4 85 -0.179797 1 Mn g -4
148 0.028058 2 Br f -1
Vector 148 Occ=0.000000D+00 E= 7.865826D+00
MO Center= -1.3D+00, 9.7D-16, -2.2D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.087909 1 Mn g -3 86 -0.493213 1 Mn g -3
79 -0.411191 1 Mn g -1 88 0.186417 1 Mn g -1
147 -0.090428 2 Br f -2 70 -0.060010 1 Mn f -2
130 0.056303 2 Br d -1 56 -0.038027 1 Mn f -2
63 0.037626 1 Mn f -2 46 -0.027844 1 Mn d -1
Vector 149 Occ=0.000000D+00 E= 7.865871D+00
MO Center= -1.3D+00, -1.2D-15, -1.4D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.769269 1 Mn g 4 80 -0.650151 1 Mn g 0
82 0.581512 1 Mn g 2 93 -0.348763 1 Mn g 4
89 0.294758 1 Mn g 0 91 -0.263640 1 Mn g 2
150 0.071490 2 Br f 1 152 0.055376 2 Br f 3
131 0.048763 2 Br d 0 73 0.047444 1 Mn f 1
Vector 150 Occ=0.000000D+00 E= 7.966566D+00
MO Center= -1.3D+00, 3.3D-16, 6.6D-14, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.882055 1 Mn g 1 83 -0.777751 1 Mn g 3
90 -0.445503 1 Mn g 1 92 0.392827 1 Mn g 3
20 -0.296739 1 Mn pz 132 0.269248 2 Br d 1
43 0.257919 1 Mn d 1 74 -0.193465 1 Mn f 2
115 0.188631 2 Br pz 38 0.173291 1 Mn d 1
Vector 151 Occ=0.000000D+00 E= 7.966566D+00
MO Center= -1.3D+00, 6.7D-14, -7.4D-16, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.100064 1 Mn g -4 85 -0.555615 1 Mn g -4
78 -0.415666 1 Mn g -2 19 -0.296739 1 Mn py
129 -0.269248 2 Br d -2 40 -0.257919 1 Mn d -2
69 -0.236945 1 Mn f -3 87 0.209947 1 Mn g -2
114 0.188631 2 Br py 35 -0.173291 1 Mn d -2
Vector 152 Occ=0.000000D+00 E= 8.061887D+00
MO Center= -1.3D+00, 2.3D-13, 2.3D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 6.144777 1 Mn px 21 -5.405202 1 Mn px
110 0.988087 2 Br px 84 -0.875716 1 Mn g 4
98 -0.820331 2 Br s 96 -0.808564 2 Br s
44 0.692017 1 Mn d 2 82 0.661954 1 Mn g 2
97 0.579773 2 Br s 104 0.573960 2 Br px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-4.853803D+02
MO Center= 9.5D-01, -6.5D-19, -7.3D-19, r^2= 7.2D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.999953 2 Br s
Vector 2 Occ=1.000000D+00 E=-2.373479D+02
MO Center= -1.3D+00, -4.9D-18, -4.9D-18, r^2= 1.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.988554 1 Mn s 2 -0.151033 1 Mn s
Vector 3 Occ=1.000000D+00 E=-6.336777D+01
MO Center= 9.5D-01, -2.3D-15, -1.4D-15, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.005628 2 Br s 21 0.033838 1 Mn px
Vector 4 Occ=1.000000D+00 E=-5.718752D+01
MO Center= 9.5D-01, -1.6D-17, -6.6D-16, r^2= 9.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.000196 2 Br px
Vector 5 Occ=1.000000D+00 E=-5.718658D+01
MO Center= 9.5D-01, 2.3D-15, 4.0D-18, r^2= 9.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.999654 2 Br py 103 0.030622 2 Br pz
Vector 6 Occ=1.000000D+00 E=-5.718658D+01
MO Center= 9.5D-01, -2.4D-16, 1.8D-15, r^2= 9.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.999654 2 Br pz 102 -0.030622 2 Br py
Vector 7 Occ=1.000000D+00 E=-2.791164D+01
MO Center= -1.3D+00, 1.5D-16, 1.8D-15, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986974 1 Mn s 1 0.150743 1 Mn s
21 -0.026503 1 Mn px
Vector 8 Occ=1.000000D+00 E=-2.399122D+01
MO Center= -1.3D+00, -9.3D-16, 2.6D-17, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.000020 1 Mn py
Vector 9 Occ=1.000000D+00 E=-2.399122D+01
MO Center= -1.3D+00, -3.3D-17, 2.1D-15, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.000020 1 Mn pz
Vector 10 Occ=1.000000D+00 E=-2.399011D+01
MO Center= -1.3D+00, 8.2D-16, -3.6D-15, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000023 1 Mn px 18 -0.031818 1 Mn px
21 0.031430 1 Mn px
Vector 11 Occ=1.000000D+00 E=-9.030532D+00
MO Center= 9.5D-01, 6.8D-16, 4.0D-16, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.924915 2 Br s 97 0.077720 2 Br s
21 -0.061599 1 Mn px 18 0.046419 1 Mn px
99 0.035619 2 Br s 98 -0.034601 2 Br s
5 -0.028109 1 Mn s
Vector 12 Occ=1.000000D+00 E=-6.850217D+00
MO Center= 9.5D-01, -1.4D-15, -1.1D-15, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.971511 2 Br px 107 0.050239 2 Br px
Vector 13 Occ=1.000000D+00 E=-6.846460D+00
MO Center= 9.5D-01, -4.8D-15, 6.8D-16, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.972558 2 Br py 108 0.049096 2 Br py
Vector 14 Occ=1.000000D+00 E=-6.846460D+00
MO Center= 9.5D-01, 2.5D-16, -3.6D-15, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.972558 2 Br pz 109 0.049096 2 Br pz
Vector 15 Occ=1.000000D+00 E=-3.372364D+00
MO Center= -1.3D+00, -7.5D-16, -1.9D-15, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.010176 1 Mn s 21 0.057213 1 Mn px
18 -0.045825 1 Mn px 5 0.026732 1 Mn s
Vector 16 Occ=1.000000D+00 E=-2.884093D+00
MO Center= 9.5D-01, 6.7D-15, 6.3D-15, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.840133 2 Br d 2 121 -0.485051 2 Br d 0
128 0.065232 2 Br d 2 126 -0.037662 2 Br d 0
Vector 17 Occ=1.000000D+00 E=-2.882744D+00
MO Center= 9.5D-01, -4.4D-14, 1.7D-16, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.970320 2 Br d -2 124 0.075021 2 Br d -2
Vector 18 Occ=1.000000D+00 E=-2.882744D+00
MO Center= 9.5D-01, 3.1D-16, -4.3D-14, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.970320 2 Br d 1 127 0.075021 2 Br d 1
Vector 19 Occ=1.000000D+00 E=-2.879515D+00
MO Center= 9.5D-01, -4.7D-16, -4.7D-16, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.970640 2 Br d -1 125 0.074223 2 Br d -1
Vector 20 Occ=1.000000D+00 E=-2.879514D+00
MO Center= 9.5D-01, 2.7D-16, -2.5D-16, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.840599 2 Br d 0 123 0.485320 2 Br d 2
126 0.064279 2 Br d 0 128 0.037111 2 Br d 2
Vector 21 Occ=1.000000D+00 E=-2.167594D+00
MO Center= -1.3D+00, -6.1D-16, 1.1D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.996432 1 Mn pz 23 -0.203277 1 Mn pz
20 0.198631 1 Mn pz
Vector 22 Occ=1.000000D+00 E=-2.167594D+00
MO Center= -1.3D+00, -1.2D-14, -1.5D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.996432 1 Mn py 22 -0.203277 1 Mn py
19 0.198631 1 Mn py
Vector 23 Occ=1.000000D+00 E=-2.165407D+00
MO Center= -1.3D+00, 1.2D-14, -1.4D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.994989 1 Mn px 21 -0.215352 1 Mn px
18 0.208348 1 Mn px
Vector 24 Occ=1.000000D+00 E=-8.554342D-01
MO Center= 8.4D-01, 3.0D-14, 3.2D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.643318 2 Br s 99 0.259869 2 Br s
97 0.239931 2 Br s 18 0.106715 1 Mn px
5 0.052124 1 Mn s 21 -0.049672 1 Mn px
34 0.048013 1 Mn d 2 12 -0.044534 1 Mn px
100 -0.039513 2 Br s 110 -0.036027 2 Br px
Vector 25 Occ=1.000000D+00 E=-4.234690D-01
MO Center= 7.1D-01, 5.9D-16, -7.4D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.508313 2 Br px 107 0.255694 2 Br px
5 -0.197881 1 Mn s 113 0.186182 2 Br px
34 -0.156812 1 Mn d 2 99 0.132352 2 Br s
4 -0.093816 1 Mn s 98 0.093540 2 Br s
18 -0.091721 1 Mn px 32 0.090536 1 Mn d 0
Vector 26 Occ=1.000000D+00 E=-3.771274D-01
MO Center= 7.9D-01, 2.1D-14, 1.2D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.548400 2 Br py 114 0.310127 2 Br py
19 0.271385 1 Mn py 108 0.271195 2 Br py
22 -0.203836 1 Mn py 30 0.149343 1 Mn d -2
40 0.041068 1 Mn d -2 13 -0.028269 1 Mn py
129 -0.025233 2 Br d -2
Vector 27 Occ=1.000000D+00 E=-3.771274D-01
MO Center= 7.9D-01, 1.3D-14, 1.4D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.548400 2 Br pz 115 0.310127 2 Br pz
20 0.271385 1 Mn pz 109 0.271195 2 Br pz
23 -0.203836 1 Mn pz 33 -0.149343 1 Mn d 1
43 -0.041068 1 Mn d 1 14 -0.028269 1 Mn pz
132 0.025233 2 Br d 1
Vector 28 Occ=0.000000D+00 E=-1.647927D-01
MO Center= -1.6D+00, -3.5D-13, -3.6D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.383069 1 Mn px 21 -1.172027 1 Mn px
5 -0.827857 1 Mn s 34 0.248632 1 Mn d 2
110 -0.166123 2 Br px 32 -0.143548 1 Mn d 0
113 -0.140250 2 Br px 100 0.120526 2 Br s
4 -0.109451 1 Mn s 7 -0.101824 1 Mn s
Vector 29 Occ=0.000000D+00 E=-7.597139D-02
MO Center= -1.7D+00, -4.1D-12, -2.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.223196 1 Mn pz 33 0.801277 1 Mn d 1
23 -0.775104 1 Mn pz 43 0.221109 1 Mn d 1
48 0.204312 1 Mn d 1 26 0.107513 1 Mn pz
38 0.078378 1 Mn d 1 115 0.071096 2 Br pz
17 -0.057059 1 Mn pz 112 0.045524 2 Br pz
Vector 30 Occ=0.000000D+00 E=-7.597139D-02
MO Center= -1.7D+00, -2.8D-12, -4.2D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.223196 1 Mn py 30 -0.801277 1 Mn d -2
22 -0.775104 1 Mn py 40 -0.221109 1 Mn d -2
45 -0.204312 1 Mn d -2 25 0.107513 1 Mn py
35 -0.078378 1 Mn d -2 114 0.071096 2 Br py
16 -0.057059 1 Mn py 111 0.045524 2 Br py
Vector 31 Occ=0.000000D+00 E=-7.496378D-02
MO Center= -1.4D+00, 4.0D-12, 4.1D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.963031 1 Mn d -1 41 0.260067 1 Mn d -1
46 0.214720 1 Mn d -1 36 0.091427 1 Mn d -1
70 -0.050004 1 Mn f -2 51 0.033658 1 Mn d -1
Vector 32 Occ=0.000000D+00 E=-7.468425D-02
MO Center= -1.4D+00, 3.0D-12, 3.1D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.834941 1 Mn d 0 34 0.482053 1 Mn d 2
42 0.225422 1 Mn d 0 47 0.184471 1 Mn d 0
44 0.130148 1 Mn d 2 49 0.106504 1 Mn d 2
37 0.079235 1 Mn d 0 39 0.045746 1 Mn d 2
73 0.039508 1 Mn f 1 75 0.030603 1 Mn f 3
Vector 33 Occ=0.000000D+00 E=-5.862314D-02
MO Center= -1.7D+00, -1.4D-13, -1.3D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.716650 1 Mn d 2 18 -0.477036 1 Mn px
32 -0.413758 1 Mn d 0 44 0.169007 1 Mn d 2
49 0.126067 1 Mn d 2 24 -0.125414 1 Mn px
21 0.107016 1 Mn px 42 -0.097576 1 Mn d 0
5 0.096772 1 Mn s 110 0.091472 2 Br px
Vector 34 Occ=0.000000D+00 E=-1.784358D-02
MO Center= -9.2D-01, 8.6D-14, 3.7D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.713017 1 Mn pz 33 -0.520284 1 Mn d 1
26 0.417018 1 Mn pz 118 -0.286682 2 Br pz
29 0.219900 1 Mn pz 23 -0.199893 1 Mn pz
112 -0.174532 2 Br pz 115 -0.167341 2 Br pz
53 -0.120822 1 Mn d 1 109 -0.096711 2 Br pz
Vector 35 Occ=0.000000D+00 E=-1.784358D-02
MO Center= -9.2D-01, 3.6D-13, 7.5D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.713017 1 Mn py 30 0.520284 1 Mn d -2
25 0.417018 1 Mn py 117 -0.286682 2 Br py
28 0.219900 1 Mn py 22 -0.199893 1 Mn py
111 -0.174532 2 Br py 114 -0.167341 2 Br py
50 0.120822 1 Mn d -2 108 -0.096711 2 Br py
Vector 36 Occ=0.000000D+00 E= 2.648102D-03
MO Center= 1.6D+00, -2.2D-14, 1.3D-13, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.589945 1 Mn s 7 -0.781928 1 Mn s
27 0.739673 1 Mn px 100 -0.449809 2 Br s
18 0.254845 1 Mn px 21 -0.223799 1 Mn px
54 0.156905 1 Mn d 2 98 -0.134493 2 Br s
34 0.127116 1 Mn d 2 5 0.102166 1 Mn s
Vector 37 Occ=0.000000D+00 E= 2.277356D-02
MO Center= -3.4D+00, 4.7D-12, 3.8D-12, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.382601 1 Mn s 8 -1.577888 1 Mn s
100 -1.376207 2 Br s 21 1.228396 1 Mn px
18 -1.075643 1 Mn px 27 0.847097 1 Mn px
116 0.606952 2 Br px 24 0.288517 1 Mn px
54 0.169438 1 Mn d 2 113 0.143914 2 Br px
Vector 38 Occ=0.000000D+00 E= 2.436724D-02
MO Center= -6.1D-01, 1.2D-13, -3.7D-12, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.298388 1 Mn pz 20 -1.131742 1 Mn pz
23 0.954555 1 Mn pz 26 -0.712002 1 Mn pz
53 -0.158538 1 Mn d 1 118 0.132073 2 Br pz
48 0.052282 1 Mn d 1 132 -0.037905 2 Br d 1
14 0.033381 1 Mn pz 33 0.032590 1 Mn d 1
Vector 39 Occ=0.000000D+00 E= 2.436724D-02
MO Center= -6.1D-01, -4.5D-12, 1.2D-13, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.298388 1 Mn py 19 -1.131742 1 Mn py
22 0.954555 1 Mn py 25 -0.712002 1 Mn py
50 0.158538 1 Mn d -2 117 0.132073 2 Br py
45 -0.052282 1 Mn d -2 129 0.037905 2 Br d -2
13 0.033381 1 Mn py 30 -0.032590 1 Mn d -2
Vector 40 Occ=0.000000D+00 E= 5.395242D-02
MO Center= -1.8D-01, 5.0D-14, 3.4D-14, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.655688 1 Mn s 100 -6.412774 2 Br s
24 3.578375 1 Mn px 116 3.130131 2 Br px
8 -1.542316 1 Mn s 21 1.467816 1 Mn px
5 1.294543 1 Mn s 27 -1.242514 1 Mn px
18 -0.886491 1 Mn px 54 0.788349 1 Mn d 2
Vector 41 Occ=0.000000D+00 E= 6.791228D-02
MO Center= -1.3D+00, -7.3D-14, -4.9D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.046932 1 Mn d -1 31 -0.192237 1 Mn d -1
46 -0.152588 1 Mn d -1 135 0.050487 2 Br d -1
130 0.026856 2 Br d -1
Vector 42 Occ=0.000000D+00 E= 6.818664D-02
MO Center= -1.3D+00, -1.1D-13, -4.9D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.907948 1 Mn d 0 54 0.524204 1 Mn d 2
32 -0.164437 1 Mn d 0 47 -0.134390 1 Mn d 0
34 -0.094938 1 Mn d 2 49 -0.077590 1 Mn d 2
136 0.043787 2 Br d 0 138 0.025280 2 Br d 2
Vector 43 Occ=0.000000D+00 E= 7.282202D-02
MO Center= -8.4D-01, -4.3D-14, -6.0D-15, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.026847 2 Br pz 23 -0.830732 1 Mn pz
20 0.805145 1 Mn pz 29 -0.652419 1 Mn pz
53 -0.567101 1 Mn d 1 115 -0.425420 2 Br pz
48 0.166768 1 Mn d 1 109 -0.100537 2 Br pz
137 0.075963 2 Br d 1 106 0.057427 2 Br pz
Vector 44 Occ=0.000000D+00 E= 7.282202D-02
MO Center= -8.4D-01, 3.7D-14, -6.3D-14, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.026847 2 Br py 22 -0.830732 1 Mn py
19 0.805145 1 Mn py 28 -0.652419 1 Mn py
50 0.567101 1 Mn d -2 114 -0.425420 2 Br py
45 -0.166768 1 Mn d -2 108 -0.100537 2 Br py
134 -0.075963 2 Br d -2 105 0.057427 2 Br py
Vector 45 Occ=0.000000D+00 E= 8.256285D-02
MO Center= -1.5D-01, -1.0D-13, -8.7D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.558692 1 Mn s 8 -2.165114 1 Mn s
24 1.828107 1 Mn px 116 1.380456 2 Br px
27 -1.249941 1 Mn px 100 -0.984493 2 Br s
5 -0.824224 1 Mn s 54 -0.676555 1 Mn d 2
99 -0.548156 2 Br s 52 0.390609 1 Mn d 0
Vector 46 Occ=0.000000D+00 E= 1.015989D-01
MO Center= -1.4D+00, -1.5D-12, -3.1D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.116846 1 Mn s 100 -3.075895 2 Br s
5 -2.944107 1 Mn s 24 1.659522 1 Mn px
54 1.312654 1 Mn d 2 8 -1.156238 1 Mn s
3 -1.037583 1 Mn s 116 -1.000009 2 Br px
21 -0.766838 1 Mn px 52 -0.757861 1 Mn d 0
Vector 47 Occ=0.000000D+00 E= 1.018660D-01
MO Center= -8.6D-01, 8.1D-13, -1.1D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.253957 2 Br py 50 -2.030592 1 Mn d -2
25 -1.388099 1 Mn py 22 0.978110 1 Mn py
19 -0.880123 1 Mn py 28 -0.850912 1 Mn py
114 -0.534653 2 Br py 30 0.164731 1 Mn d -2
45 0.098024 1 Mn d -2 129 0.072490 2 Br d -2
Vector 48 Occ=0.000000D+00 E= 1.018660D-01
MO Center= -8.6D-01, -8.2D-15, 2.2D-12, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.253957 2 Br pz 53 2.030592 1 Mn d 1
26 -1.388099 1 Mn pz 23 0.978110 1 Mn pz
20 -0.880123 1 Mn pz 29 -0.850912 1 Mn pz
115 -0.534653 2 Br pz 33 -0.164731 1 Mn d 1
48 -0.098024 1 Mn d 1 132 -0.072490 2 Br d 1
Vector 49 Occ=0.000000D+00 E= 1.219178D-01
MO Center= -2.0D+00, 1.1D-13, -2.3D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.498138 1 Mn s 21 4.314742 1 Mn px
18 -3.349052 1 Mn px 100 -1.993136 2 Br s
116 1.961559 2 Br px 8 -1.877280 1 Mn s
24 -0.922839 1 Mn px 54 -0.747082 1 Mn d 2
5 -0.507892 1 Mn s 52 0.431328 1 Mn d 0
Vector 50 Occ=0.000000D+00 E= 1.530342D-01
MO Center= -1.1D+00, 1.1D-15, 7.4D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.685358 1 Mn pz 20 -4.260079 1 Mn pz
26 -2.973223 1 Mn pz 118 1.004790 2 Br pz
29 0.858045 1 Mn pz 53 0.399015 1 Mn d 1
14 0.252583 1 Mn pz 48 0.223690 1 Mn d 1
137 0.185880 2 Br d 1 17 -0.087106 1 Mn pz
Vector 51 Occ=0.000000D+00 E= 1.530342D-01
MO Center= -1.1D+00, 2.7D-13, 8.3D-15, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.685358 1 Mn py 19 -4.260079 1 Mn py
25 -2.973223 1 Mn py 117 1.004790 2 Br py
28 0.858045 1 Mn py 50 -0.399015 1 Mn d -2
13 0.252583 1 Mn py 45 -0.223690 1 Mn d -2
134 -0.185880 2 Br d -2 16 -0.087106 1 Mn py
Vector 52 Occ=0.000000D+00 E= 1.925983D-01
MO Center= 2.5D-02, 1.7D-14, 3.0D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 13.066496 2 Br s 7 -9.191083 1 Mn s
24 -5.561571 1 Mn px 21 -4.618778 1 Mn px
18 3.094863 1 Mn px 116 -2.049470 2 Br px
5 -1.977254 1 Mn s 113 -1.941089 2 Br px
54 -1.521309 1 Mn d 2 99 -1.214587 2 Br s
Vector 53 Occ=0.000000D+00 E= 2.031114D-01
MO Center= 5.0D-01, -2.6D-16, -7.0D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.940274 2 Br d -1 51 -0.496395 1 Mn d -1
46 0.257390 1 Mn d -1 31 -0.226469 1 Mn d -1
125 0.113403 2 Br d -1 120 -0.091771 2 Br d -1
41 -0.052669 1 Mn d -1 70 0.036522 1 Mn f -2
Vector 54 Occ=0.000000D+00 E= 2.035762D-01
MO Center= 5.1D-01, 3.3D-15, -1.6D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.816746 2 Br d 0 138 0.471562 2 Br d 2
52 -0.426532 1 Mn d 0 54 -0.246273 1 Mn d 2
47 0.216436 1 Mn d 0 32 -0.192885 1 Mn d 0
49 0.124940 1 Mn d 2 34 -0.111359 1 Mn d 2
126 0.098460 2 Br d 0 121 -0.079669 2 Br d 0
Vector 55 Occ=0.000000D+00 E= 2.037940D-01
MO Center= -4.7D-01, -1.5D-14, -1.2D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 12.000447 2 Br s 7 -9.358256 1 Mn s
24 -6.907041 1 Mn px 116 -3.619754 2 Br px
5 -2.322112 1 Mn s 8 1.226775 1 Mn s
27 1.092766 1 Mn px 3 -1.032675 1 Mn s
113 -0.946318 2 Br px 99 -0.927748 2 Br s
Vector 56 Occ=0.000000D+00 E= 2.536479D-01
MO Center= -1.2D+00, -1.1D-13, -1.0D-13, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.297528 1 Mn d -1 31 -0.548615 1 Mn d -1
51 -0.521251 1 Mn d -1 135 -0.481572 2 Br d -1
41 -0.105757 1 Mn d -1 70 -0.091298 1 Mn f -2
130 0.048909 2 Br d -1 125 -0.040893 2 Br d -1
36 -0.036758 1 Mn d -1 120 0.025433 2 Br d -1
Vector 57 Occ=0.000000D+00 E= 2.546008D-01
MO Center= -1.2D+00, -1.2D-13, -1.2D-13, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.124509 1 Mn d 0 49 0.649235 1 Mn d 2
32 -0.475102 1 Mn d 0 52 -0.451952 1 Mn d 0
136 -0.412730 2 Br d 0 34 -0.274300 1 Mn d 2
54 -0.260935 1 Mn d 2 138 -0.238290 2 Br d 2
42 -0.090707 1 Mn d 0 73 0.071884 1 Mn f 1
Vector 58 Occ=0.000000D+00 E= 2.594000D-01
MO Center= -7.7D-01, 6.3D-14, 1.2D-13, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.432233 2 Br pz 53 1.056578 1 Mn d 1
48 -0.933897 1 Mn d 1 26 -0.681604 1 Mn pz
137 0.586119 2 Br d 1 23 -0.557424 1 Mn pz
33 0.528131 1 Mn d 1 115 -0.440517 2 Br pz
20 0.403426 1 Mn pz 29 -0.249587 1 Mn pz
Vector 59 Occ=0.000000D+00 E= 2.594000D-01
MO Center= -7.7D-01, 1.2D-13, 6.9D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.432233 2 Br py 50 -1.056578 1 Mn d -2
45 0.933897 1 Mn d -2 25 -0.681604 1 Mn py
134 -0.586119 2 Br d -2 22 -0.557424 1 Mn py
30 -0.528131 1 Mn d -2 114 -0.440517 2 Br py
19 0.403426 1 Mn py 28 -0.249587 1 Mn py
Vector 60 Occ=0.000000D+00 E= 3.014374D-01
MO Center= 4.8D-02, 1.5D-13, 1.1D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.736098 1 Mn s 100 -3.057893 2 Br s
24 3.024124 1 Mn px 5 -1.967793 1 Mn s
99 -1.419296 2 Br s 49 1.389775 1 Mn d 2
138 0.993879 2 Br d 2 3 -0.922477 1 Mn s
113 0.829816 2 Br px 8 -0.808252 1 Mn s
Vector 61 Occ=0.000000D+00 E= 3.127277D-01
MO Center= 3.4D-02, 1.1D-14, -1.4D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.129498 1 Mn pz 20 -3.883598 1 Mn pz
48 -1.734886 1 Mn d 1 137 -1.657219 2 Br d 1
118 -1.000560 2 Br pz 115 -0.475179 2 Br pz
26 0.383954 1 Mn pz 14 0.310511 1 Mn pz
112 -0.285030 2 Br pz 29 0.178821 1 Mn pz
Vector 62 Occ=0.000000D+00 E= 3.127277D-01
MO Center= 3.4D-02, -1.4D-13, 1.1D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.129498 1 Mn py 19 -3.883598 1 Mn py
45 1.734886 1 Mn d -2 134 1.657219 2 Br d -2
117 -1.000560 2 Br py 114 -0.475179 2 Br py
25 0.383954 1 Mn py 13 0.310511 1 Mn py
111 -0.285030 2 Br py 28 0.178821 1 Mn py
Vector 63 Occ=0.000000D+00 E= 3.611543D-01
MO Center= -3.4D-01, -6.8D-15, -1.6D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 19.355492 1 Mn px 18 -15.308782 1 Mn px
100 -8.767900 2 Br s 5 7.232740 1 Mn s
7 4.969576 1 Mn s 116 3.184302 2 Br px
113 2.879473 2 Br px 3 2.858969 1 Mn s
24 2.547040 1 Mn px 49 2.167364 1 Mn d 2
Vector 64 Occ=0.000000D+00 E= 4.510277D-01
MO Center= -1.3D+00, -4.1D-13, -4.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.210627 1 Mn s 7 -4.663103 1 Mn s
4 -3.592417 1 Mn s 21 -2.223973 1 Mn px
18 2.019263 1 Mn px 6 1.836947 1 Mn s
3 1.741227 1 Mn s 8 1.405323 1 Mn s
99 -0.908562 2 Br s 138 0.842414 2 Br d 2
Vector 65 Occ=0.000000D+00 E= 4.565558D-01
MO Center= 5.4D-01, 1.7D-13, 2.4D-14, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.089808 2 Br py 22 -1.948071 1 Mn py
111 -1.513242 2 Br py 117 -1.344298 2 Br py
45 -1.136608 1 Mn d -2 19 1.097538 1 Mn py
134 -0.881930 2 Br d -2 105 -0.645971 2 Br py
50 0.450789 1 Mn d -2 28 0.419839 1 Mn py
Vector 66 Occ=0.000000D+00 E= 4.565558D-01
MO Center= 5.4D-01, 2.0D-14, 1.5D-13, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.089808 2 Br pz 23 -1.948071 1 Mn pz
112 -1.513242 2 Br pz 118 -1.344299 2 Br pz
48 1.136608 1 Mn d 1 20 1.097538 1 Mn pz
137 0.881930 2 Br d 1 106 -0.645971 2 Br pz
53 -0.450789 1 Mn d 1 29 0.419839 1 Mn pz
Vector 67 Occ=0.000000D+00 E= 5.336587D-01
MO Center= -1.3D+00, 3.6D-14, 4.1D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.798258 1 Mn f 0 74 0.618828 1 Mn f 2
149 0.103484 2 Br f 0 23 -0.099269 1 Mn pz
20 0.096547 1 Mn pz 151 0.080382 2 Br f 2
65 -0.047718 1 Mn f 0 67 -0.036977 1 Mn f 2
Vector 68 Occ=0.000000D+00 E= 5.336587D-01
MO Center= -1.3D+00, 3.5D-14, 4.0D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.978058 1 Mn f -1 69 0.252125 1 Mn f -3
148 0.126918 2 Br f -1 22 0.099260 1 Mn py
19 -0.096538 1 Mn py 64 -0.058454 1 Mn f -1
146 0.032588 2 Br f -3
Vector 69 Occ=0.000000D+00 E= 5.846473D-01
MO Center= -5.5D-01, -1.6D-14, -2.6D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.882410 1 Mn f -2 135 -0.689750 2 Br d -1
130 0.418061 2 Br d -1 147 -0.243013 2 Br f -2
46 0.229400 1 Mn d -1 41 -0.160486 1 Mn d -1
31 -0.075899 1 Mn d -1 36 -0.071667 1 Mn d -1
51 0.060693 1 Mn d -1 120 -0.048455 2 Br d -1
Vector 70 Occ=0.000000D+00 E= 5.854348D-01
MO Center= -5.4D-01, -2.1D-14, -2.2D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.695877 1 Mn f 1 136 0.600756 2 Br d 0
75 0.539024 1 Mn f 3 131 -0.368472 2 Br d 0
138 0.346846 2 Br d 2 133 -0.212738 2 Br d 2
47 -0.198226 1 Mn d 0 150 -0.192099 2 Br f 1
152 -0.148800 2 Br f 3 42 0.138497 1 Mn d 0
Vector 71 Occ=0.000000D+00 E= 5.939337D-01
MO Center= 9.2D-01, 2.8D-13, -5.5D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.007522 1 Mn px 18 -19.890990 1 Mn px
100 -13.725705 2 Br s 7 7.223632 1 Mn s
5 7.000744 1 Mn s 113 5.803785 2 Br px
24 4.529140 1 Mn px 3 2.972844 1 Mn s
116 1.909568 2 Br px 49 1.404505 1 Mn d 2
Vector 72 Occ=0.000000D+00 E= 6.123915D-01
MO Center= 3.5D-01, 4.9D-12, 2.8D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 15.203350 2 Br s 5 -9.293065 1 Mn s
18 -7.194975 1 Mn px 7 -7.004498 1 Mn s
24 -5.989883 1 Mn px 113 -5.487515 2 Br px
21 4.115177 1 Mn px 3 -4.066093 1 Mn s
116 -3.374698 2 Br px 138 2.247376 2 Br d 2
Vector 73 Occ=0.000000D+00 E= 6.128412D-01
MO Center= -1.1D-01, 1.6D-14, -2.8D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.781508 1 Mn pz 23 -13.832585 1 Mn pz
26 1.678506 1 Mn pz 137 -1.291704 2 Br d 1
118 -1.079771 2 Br pz 132 0.778673 2 Br d 1
48 -0.496548 1 Mn d 1 53 -0.417717 1 Mn d 1
74 0.389692 1 Mn f 2 72 -0.305899 1 Mn f 0
Vector 74 Occ=0.000000D+00 E= 6.128412D-01
MO Center= -1.1D-01, -5.3D-12, 1.3D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 13.781507 1 Mn py 22 -13.832584 1 Mn py
25 1.678506 1 Mn py 134 1.291704 2 Br d -2
117 -1.079771 2 Br py 129 -0.778673 2 Br d -2
45 0.496548 1 Mn d -2 69 0.480471 1 Mn f -3
50 0.417717 1 Mn d -2 114 -0.208123 2 Br py
Vector 75 Occ=0.000000D+00 E= 6.560792D-01
MO Center= 6.6D-01, 5.1D-14, 2.3D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.307778 2 Br d -1 135 -0.944158 2 Br d -1
70 -0.325341 1 Mn f -2 120 -0.183203 2 Br d -1
51 0.175141 1 Mn d -1 41 0.147058 1 Mn d -1
46 -0.065447 1 Mn d -1 31 0.062937 1 Mn d -1
36 0.062876 1 Mn d -1 125 0.057430 2 Br d -1
Vector 76 Occ=0.000000D+00 E= 6.564603D-01
MO Center= 6.5D-01, -3.5D-14, 4.4D-17, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.130416 2 Br d 0 136 -0.814876 2 Br d 0
133 0.652646 2 Br d 2 138 -0.470469 2 Br d 2
73 0.260837 1 Mn f 1 75 0.202043 1 Mn f 3
121 -0.158397 2 Br d 0 52 0.151511 1 Mn d 0
42 0.127744 1 Mn d 0 123 -0.091451 2 Br d 2
Vector 77 Occ=0.000000D+00 E= 6.596561D-01
MO Center= -6.2D-01, -2.2D-13, -5.0D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -27.436386 1 Mn py 19 25.938887 1 Mn py
134 -1.461848 2 Br d -2 114 1.004112 2 Br py
25 0.852470 1 Mn py 45 -0.756490 1 Mn d -2
13 -0.646284 1 Mn py 129 0.610676 2 Br d -2
69 -0.392655 1 Mn f -3 28 -0.344157 1 Mn py
Vector 78 Occ=0.000000D+00 E= 6.596561D-01
MO Center= -6.2D-01, -8.0D-14, -1.4D-14, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -27.436384 1 Mn pz 20 25.938885 1 Mn pz
137 1.461848 2 Br d 1 115 1.004112 2 Br pz
26 0.852470 1 Mn pz 48 0.756490 1 Mn d 1
14 -0.646284 1 Mn pz 132 -0.610676 2 Br d 1
29 -0.344157 1 Mn pz 43 0.344254 1 Mn d 1
Vector 79 Occ=0.000000D+00 E= 7.664018D-01
MO Center= -1.8D+00, 4.8D-13, 5.2D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.859363 1 Mn s 100 -4.747789 2 Br s
21 4.405947 1 Mn px 99 -3.885133 2 Br s
7 3.038667 1 Mn s 24 2.941971 1 Mn px
49 2.425750 1 Mn d 2 113 2.163139 2 Br px
3 1.643816 1 Mn s 47 -1.400507 1 Mn d 0
Vector 80 Occ=0.000000D+00 E= 7.960619D-01
MO Center= -1.5D+00, -2.0D-13, -2.9D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.851134 1 Mn py 19 -6.679939 1 Mn py
114 -1.775153 2 Br py 45 1.757505 1 Mn d -2
69 1.271568 1 Mn f -3 129 0.932894 2 Br d -2
40 -0.721570 1 Mn d -2 117 0.681408 2 Br py
50 -0.557600 1 Mn d -2 134 0.422774 2 Br d -2
Vector 81 Occ=0.000000D+00 E= 7.960619D-01
MO Center= -1.5D+00, -3.0D-14, -1.8D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.851136 1 Mn pz 20 -6.679942 1 Mn pz
115 -1.775153 2 Br pz 48 -1.757505 1 Mn d 1
74 1.040108 1 Mn f 2 132 -0.932894 2 Br d 1
72 -0.802756 1 Mn f 0 43 0.721570 1 Mn d 1
118 0.681408 2 Br pz 53 0.557600 1 Mn d 1
Vector 82 Occ=0.000000D+00 E= 8.056562D-01
MO Center= 8.8D-01, -2.3D-14, -2.0D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.074893 2 Br f -1 146 0.281192 2 Br f -3
71 -0.219666 1 Mn f -1 141 -0.157728 2 Br f -1
22 -0.071111 1 Mn py 69 -0.068765 1 Mn f -3
19 0.060217 1 Mn py 139 -0.041292 2 Br f -3
Vector 83 Occ=0.000000D+00 E= 8.056562D-01
MO Center= 8.8D-01, -2.2D-14, -1.8D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.880536 2 Br f 0 151 0.677584 2 Br f 2
72 -0.188881 1 Mn f 0 74 -0.131552 1 Mn f 2
142 -0.129233 2 Br f 0 144 -0.099409 2 Br f 2
23 0.071108 1 Mn pz 20 -0.060214 1 Mn pz
Vector 84 Occ=0.000000D+00 E= 8.132944D-01
MO Center= 2.7D-01, -8.5D-15, -7.1D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 13.112056 1 Mn px 18 -11.406923 1 Mn px
100 -3.380734 2 Br s 5 2.995113 1 Mn s
7 1.652485 1 Mn s 3 1.303179 1 Mn s
116 1.241510 2 Br px 98 -0.875018 2 Br s
113 0.877403 2 Br px 138 -0.768606 2 Br d 2
Vector 85 Occ=0.000000D+00 E= 8.662414D-01
MO Center= -7.3D-01, 3.6D-14, 3.3D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.490203 1 Mn d -1 46 -1.023700 1 Mn d -1
147 -0.741417 2 Br f -2 36 0.600668 1 Mn d -1
31 0.553105 1 Mn d -1 70 -0.376876 1 Mn f -2
135 0.316431 2 Br d -1 51 0.292510 1 Mn d -1
130 -0.098273 2 Br d -1 140 0.094574 2 Br f -2
Vector 86 Occ=0.000000D+00 E= 8.666464D-01
MO Center= -7.3D-01, 4.0D-14, 3.7D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.290500 1 Mn d 0 47 -0.887019 1 Mn d 0
44 0.745071 1 Mn d 2 150 0.586118 2 Br f 1
37 0.520117 1 Mn d 0 49 -0.512121 1 Mn d 2
32 0.479190 1 Mn d 0 152 0.454005 2 Br f 3
39 0.300290 1 Mn d 2 73 0.298117 1 Mn f 1
Vector 87 Occ=0.000000D+00 E= 8.814013D-01
MO Center= 2.9D-01, 2.0D-13, 3.4D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.291239 2 Br d -2 45 1.163420 1 Mn d -2
114 -0.988986 2 Br py 146 -0.922012 2 Br f -3
22 0.796656 1 Mn py 40 -0.757853 1 Mn d -2
129 -0.606286 2 Br d -2 35 -0.297569 1 Mn d -2
25 0.275246 1 Mn py 13 0.263744 1 Mn py
Vector 88 Occ=0.000000D+00 E= 8.814013D-01
MO Center= 2.9D-01, 2.9D-14, 2.0D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.291239 2 Br d 1 48 1.163420 1 Mn d 1
115 0.988986 2 Br pz 23 -0.796657 1 Mn pz
43 -0.757853 1 Mn d 1 151 0.753430 2 Br f 2
132 -0.606286 2 Br d 1 149 -0.582659 2 Br f 0
38 -0.297569 1 Mn d 1 26 -0.275246 1 Mn pz
Vector 89 Occ=0.000000D+00 E= 9.454199D-01
MO Center= -2.7D-01, 1.8D-13, -3.5D-14, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 44.400001 1 Mn px 18 -37.199277 1 Mn px
5 15.281088 1 Mn s 99 -8.112141 2 Br s
100 -8.029421 2 Br s 113 7.210545 2 Br px
3 5.931236 1 Mn s 4 -3.701005 1 Mn s
49 3.007333 1 Mn d 2 6 2.245037 1 Mn s
Vector 90 Occ=0.000000D+00 E= 9.714185D-01
MO Center= -4.9D-02, 2.4D-14, 2.3D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.216322 1 Mn d -1 147 0.978389 2 Br f -2
70 0.628235 1 Mn f -2 31 0.487209 1 Mn d -1
36 0.482033 1 Mn d -1 46 -0.259818 1 Mn d -1
135 -0.241647 2 Br d -1 51 0.137884 1 Mn d -1
140 -0.117680 2 Br f -2 86 -0.043245 1 Mn g -3
Vector 91 Occ=0.000000D+00 E= 9.718242D-01
MO Center= -5.0D-02, 2.4D-14, 2.2D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.053381 1 Mn d 0 150 -0.773242 2 Br f 1
44 0.608170 1 Mn d 2 152 -0.598950 2 Br f 3
73 -0.496851 1 Mn f 1 32 0.422064 1 Mn d 0
37 0.417414 1 Mn d 0 75 -0.384859 1 Mn f 3
34 0.243679 1 Mn d 2 39 0.240994 1 Mn d 2
Vector 92 Occ=0.000000D+00 E= 1.158128D+00
MO Center= 2.9D-01, -3.9D-15, -4.3D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.414628 1 Mn px 21 -12.628440 1 Mn px
100 -5.031499 2 Br s 7 3.419254 1 Mn s
113 2.901396 2 Br px 24 1.714421 1 Mn px
138 -1.683675 2 Br d 2 4 1.421418 1 Mn s
110 -1.320730 2 Br px 3 1.220768 1 Mn s
Vector 93 Occ=0.000000D+00 E= 1.292927D+00
MO Center= 3.8D-02, -2.8D-15, -3.8D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.004747 1 Mn pz 43 -1.898831 1 Mn d 1
115 -1.862844 2 Br pz 20 -1.282185 1 Mn pz
137 -1.280657 2 Br d 1 151 -1.159413 2 Br f 2
33 -1.052652 1 Mn d 1 149 0.897952 2 Br f 0
74 0.863483 1 Mn f 2 48 -0.782002 1 Mn d 1
Vector 94 Occ=0.000000D+00 E= 1.292927D+00
MO Center= 3.8D-02, -6.7D-14, -3.2D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.004747 1 Mn py 40 1.898831 1 Mn d -2
114 -1.862844 2 Br py 146 -1.419886 2 Br f -3
19 -1.282185 1 Mn py 134 1.280657 2 Br d -2
30 1.052652 1 Mn d -2 69 1.057557 1 Mn f -3
45 0.782002 1 Mn d -2 35 0.721373 1 Mn d -2
Vector 95 Occ=0.000000D+00 E= 1.642170D+00
MO Center= 6.3D-01, 1.1D-13, 9.5D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.461944 1 Mn px 5 18.469856 1 Mn s
100 -15.034472 2 Br s 113 12.216018 2 Br px
18 -11.584709 1 Mn px 99 -10.012970 2 Br s
3 8.182168 1 Mn s 7 5.043059 1 Mn s
24 4.559666 1 Mn px 12 3.374159 1 Mn px
Vector 96 Occ=0.000000D+00 E= 1.901160D+00
MO Center= 8.5D-01, 5.9D-14, 2.5D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.723357 2 Br pz 106 2.190844 2 Br pz
109 -2.185029 2 Br pz 115 -1.606126 2 Br pz
118 0.760316 2 Br pz 20 0.368225 1 Mn pz
103 0.241706 2 Br pz 48 -0.236828 1 Mn d 1
53 0.207170 1 Mn d 1 23 -0.205060 1 Mn pz
Vector 97 Occ=0.000000D+00 E= 1.901160D+00
MO Center= 8.5D-01, 2.5D-13, 5.9D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.723357 2 Br py 105 2.190844 2 Br py
108 -2.185029 2 Br py 114 -1.606126 2 Br py
117 0.760316 2 Br py 19 0.368225 1 Mn py
102 0.241706 2 Br py 45 0.236828 1 Mn d -2
50 -0.207170 1 Mn d -2 22 -0.205060 1 Mn py
Vector 98 Occ=0.000000D+00 E= 2.011155D+00
MO Center= 8.7D-01, 1.6D-13, 2.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.571635 2 Br d -1 130 -1.515334 2 Br d -1
135 0.621691 2 Br d -1 120 -0.458742 2 Br d -1
140 -0.124413 2 Br f -2 70 0.096541 1 Mn f -2
86 -0.093823 1 Mn g -3 63 -0.085495 1 Mn f -2
147 0.084583 2 Br f -2 51 -0.076975 1 Mn d -1
Vector 99 Occ=0.000000D+00 E= 2.011280D+00
MO Center= 8.7D-01, 1.9D-13, 2.0D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.361130 2 Br d 0 131 -1.312453 2 Br d 0
128 0.785848 2 Br d 2 133 -0.757745 2 Br d 2
136 0.538501 2 Br d 0 121 -0.397287 2 Br d 0
138 0.310904 2 Br d 2 123 -0.229373 2 Br d 2
143 0.097814 2 Br f 1 73 -0.076264 1 Mn f 1
Vector 100 Occ=0.000000D+00 E= 2.018030D+00
MO Center= 8.7D-01, -5.6D-12, -5.6D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 5.186919 1 Mn px 21 -4.260314 1 Mn px
100 -3.882551 2 Br s 113 2.641854 2 Br px
7 2.357263 1 Mn s 110 -1.995227 2 Br px
24 1.549874 1 Mn px 104 -1.509779 2 Br px
107 1.296206 2 Br px 133 -1.162263 2 Br d 2
Vector 101 Occ=0.000000D+00 E= 2.030107D+00
MO Center= 6.8D-01, 1.1D-13, 4.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.936706 2 Br f 2 151 -0.899688 2 Br f 2
142 -0.749280 2 Br f 0 149 0.712049 2 Br f 0
137 -0.669617 2 Br d 1 127 -0.540233 2 Br d 1
132 0.504057 2 Br d 1 67 0.419539 1 Mn f 2
65 -0.330278 1 Mn f 0 109 0.314939 2 Br pz
Vector 102 Occ=0.000000D+00 E= 2.030107D+00
MO Center= 6.8D-01, 4.7D-12, 1.1D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.165971 2 Br f -3 146 -1.113868 2 Br f -3
134 0.669617 2 Br d -2 124 0.540233 2 Br d -2
62 0.518022 1 Mn f -3 129 -0.504058 2 Br d -2
108 0.314939 2 Br py 22 0.305009 1 Mn py
111 -0.295949 2 Br py 40 0.291296 1 Mn d -2
Vector 103 Occ=0.000000D+00 E= 2.033479D+00
MO Center= 7.4D-01, -2.5D-13, -3.0D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 1.080959 2 Br f 0 144 0.857604 2 Br f 2
149 -0.690211 2 Br f 0 151 -0.554066 2 Br f 2
65 0.253069 1 Mn f 0 67 0.205233 1 Mn f 2
72 -0.088046 1 Mn f 0 74 -0.071399 1 Mn f 2
92 0.049850 1 Mn g 3 90 0.048661 1 Mn g 1
Vector 104 Occ=0.000000D+00 E= 2.033479D+00
MO Center= 7.4D-01, -2.9D-13, -3.0D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.339945 2 Br f -1 148 -0.860694 2 Br f -1
139 0.329398 2 Br f -3 64 0.317224 1 Mn f -1
146 -0.206363 2 Br f -3 71 -0.110363 1 Mn f -1
62 0.074389 1 Mn f -3 87 -0.063835 1 Mn g -2
85 -0.027894 1 Mn g -4 69 -0.025884 1 Mn f -3
Vector 105 Occ=0.000000D+00 E= 2.063913D+00
MO Center= 6.7D-01, -5.1D-14, -7.4D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.375017 2 Br f -2 147 -0.988054 2 Br f -2
63 -0.436807 1 Mn f -2 46 -0.126248 1 Mn d -1
135 0.087985 2 Br d -1 130 -0.079705 2 Br d -1
70 0.075065 1 Mn f -2 125 0.074772 2 Br d -1
41 -0.066401 1 Mn d -1 31 -0.048067 1 Mn d -1
Vector 106 Occ=0.000000D+00 E= 2.064189D+00
MO Center= 6.7D-01, -5.8D-14, -5.8D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.087626 2 Br f 1 145 0.842470 2 Br f 3
150 -0.781787 2 Br f 1 152 -0.605569 2 Br f 3
66 -0.344351 1 Mn f 1 68 -0.266733 1 Mn f 3
47 0.109442 1 Mn d 0 136 -0.076462 2 Br d 0
131 0.068806 2 Br d 0 126 -0.064395 2 Br d 0
Vector 107 Occ=0.000000D+00 E= 2.066123D+00
MO Center= 6.1D-01, -8.9D-14, -8.9D-14, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.968043 1 Mn px 21 -2.575319 1 Mn px
152 -1.203049 2 Br f 3 4 1.084981 1 Mn s
145 1.070931 2 Br f 3 113 1.055341 2 Br px
100 -0.998911 2 Br s 150 0.931877 2 Br f 1
138 -0.887057 2 Br d 2 143 -0.829538 2 Br f 1
Vector 108 Occ=0.000000D+00 E= 2.109763D+00
MO Center= -1.1D+00, -1.1D-14, -1.6D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.885718 1 Mn f 0 67 0.686121 1 Mn f 2
72 -0.460597 1 Mn f 0 74 -0.356484 1 Mn f 2
142 -0.348366 2 Br f 0 144 -0.269705 2 Br f 2
149 0.267677 2 Br f 0 151 0.206987 2 Br f 2
58 0.028202 1 Mn f 0
Vector 109 Occ=0.000000D+00 E= 2.109763D+00
MO Center= -1.1D+00, -1.8D-14, -2.1D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.084816 1 Mn f -1 71 -0.563882 1 Mn f -1
141 -0.426551 2 Br f -1 148 0.327556 2 Br f -1
62 0.280060 1 Mn f -3 69 -0.145833 1 Mn f -3
139 -0.110247 2 Br f -3 146 0.084863 2 Br f -3
57 0.034541 1 Mn f -1
Vector 110 Occ=0.000000D+00 E= 2.118277D+00
MO Center= 6.4D-01, -1.6D-14, 6.4D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.947516 1 Mn pz 132 -1.857278 2 Br d 1
127 1.520845 2 Br d 1 20 -1.183927 1 Mn pz
151 -0.779483 2 Br f 2 43 -0.728280 1 Mn d 1
115 -0.712542 2 Br pz 149 0.603112 2 Br f 0
144 0.564168 2 Br f 2 33 -0.501256 1 Mn d 1
Vector 111 Occ=0.000000D+00 E= 2.118277D+00
MO Center= 6.4D-01, 6.5D-13, 1.8D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.947517 1 Mn py 129 1.857278 2 Br d -2
124 -1.520845 2 Br d -2 19 -1.183928 1 Mn py
146 -0.954136 2 Br f -3 40 0.728280 1 Mn d -2
114 -0.712542 2 Br py 139 0.690287 2 Br f -3
69 0.548412 1 Mn f -3 30 0.501256 1 Mn d -2
Vector 112 Occ=0.000000D+00 E= 2.175986D+00
MO Center= -9.5D-01, 8.8D-16, -6.4D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.096203 1 Mn f -2 70 -0.716693 1 Mn f -2
140 0.607531 2 Br f -2 147 -0.577708 2 Br f -2
135 0.264848 2 Br d -1 46 -0.168878 1 Mn d -1
125 0.166697 2 Br d -1 130 -0.157522 2 Br d -1
120 -0.048232 2 Br d -1 56 0.037891 1 Mn f -2
Vector 113 Occ=0.000000D+00 E= 2.176236D+00
MO Center= -9.5D-01, -4.7D-15, -4.7D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.867022 1 Mn f 1 68 0.671592 1 Mn f 3
73 -0.566901 1 Mn f 1 143 0.479138 2 Br f 1
150 -0.455927 2 Br f 1 75 -0.439119 1 Mn f 3
145 0.371139 2 Br f 3 152 -0.353159 2 Br f 3
136 -0.229127 2 Br d 0 47 0.146138 1 Mn d 0
Vector 114 Occ=0.000000D+00 E= 2.215940D+00
MO Center= -7.7D-01, -3.0D-14, -2.7D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.302340 1 Mn s 99 -4.196463 2 Br s
100 -2.919835 2 Br s 113 2.686799 2 Br px
3 2.273041 1 Mn s 21 2.254070 1 Mn px
110 1.962797 2 Br px 18 1.538294 1 Mn px
133 -1.500817 2 Br d 2 104 1.348655 2 Br px
Vector 115 Occ=0.000000D+00 E= 2.288215D+00
MO Center= -9.4D-01, 2.4D-13, 5.9D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.881468 1 Mn py 114 -1.151917 2 Br py
62 -1.053942 1 Mn f -3 19 -1.006056 1 Mn py
134 0.938756 2 Br d -2 69 0.899544 1 Mn f -3
45 0.877374 1 Mn d -2 146 -0.656783 2 Br f -3
139 0.604163 2 Br f -3 124 0.347690 2 Br d -2
Vector 116 Occ=0.000000D+00 E= 2.288215D+00
MO Center= -9.4D-01, 6.8D-15, 2.5D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.881466 1 Mn pz 115 -1.151917 2 Br pz
20 -1.006054 1 Mn pz 137 -0.938756 2 Br d 1
48 -0.877374 1 Mn d 1 67 -0.860393 1 Mn f 2
74 0.734388 1 Mn f 2 65 0.666686 1 Mn f 0
72 -0.568989 1 Mn f 0 151 -0.536210 2 Br f 2
Vector 117 Occ=0.000000D+00 E= 2.398017D+00
MO Center= -1.3D+00, 1.4D-14, 2.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.988707 1 Mn g -1 86 0.373696 1 Mn g -3
79 -0.114512 1 Mn g -1 77 -0.043281 1 Mn g -3
Vector 118 Occ=0.000000D+00 E= 2.398024D+00
MO Center= -1.3D+00, 2.2D-14, 2.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.781658 1 Mn g 0 91 0.699097 1 Mn g 2
93 0.132154 1 Mn g 4 80 -0.090532 1 Mn g 0
82 -0.080968 1 Mn g 2
Vector 119 Occ=0.000000D+00 E= 2.459364D+00
MO Center= -1.3D+00, -3.3D-15, -3.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.985262 1 Mn g -2 85 0.372266 1 Mn g -4
148 -0.140110 2 Br f -1 141 0.121144 2 Br f -1
78 -0.109322 1 Mn g -2 76 -0.041303 1 Mn g -4
146 -0.036222 2 Br f -3 64 0.035684 1 Mn f -1
139 0.031435 2 Br f -3
Vector 120 Occ=0.000000D+00 E= 2.459364D+00
MO Center= -1.3D+00, -5.5D-15, -3.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.790012 1 Mn g 3 90 0.696566 1 Mn g 1
149 0.114435 2 Br f 0 142 -0.099037 2 Br f 0
151 0.088586 2 Br f 2 83 -0.087658 1 Mn g 3
81 -0.077287 1 Mn g 1 144 -0.076523 2 Br f 2
65 -0.029101 1 Mn f 0
Vector 121 Occ=0.000000D+00 E= 2.541036D+00
MO Center= -1.3D+00, -6.0D-15, -3.7D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.996416 1 Mn g -3 88 -0.376610 1 Mn g -1
130 -0.295868 2 Br d -1 147 0.294604 2 Br f -2
70 0.217259 1 Mn f -2 125 0.211961 2 Br d -1
63 -0.107374 1 Mn f -2 77 -0.105808 1 Mn g -3
46 0.081448 1 Mn d -1 140 -0.065786 2 Br f -2
Vector 122 Occ=0.000000D+00 E= 2.541190D+00
MO Center= -1.3D+00, -3.8D-15, -4.8D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.704563 1 Mn g 4 89 -0.595465 1 Mn g 0
91 0.532600 1 Mn g 2 131 -0.256299 2 Br d 0
150 -0.232949 2 Br f 1 126 0.183615 2 Br d 0
152 -0.180442 2 Br f 3 73 -0.171834 1 Mn f 1
133 -0.147974 2 Br d 2 75 -0.133102 1 Mn f 3
Vector 123 Occ=0.000000D+00 E= 2.542158D+00
MO Center= -1.2D+00, 3.1D-13, -2.9D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -16.304173 1 Mn px 18 16.180150 1 Mn px
5 4.062336 1 Mn s 7 -3.110191 1 Mn s
6 2.990410 1 Mn s 100 2.527779 2 Br s
4 -1.796595 1 Mn s 110 1.212660 2 Br px
3 1.179834 1 Mn s 99 -0.936714 2 Br s
Vector 124 Occ=0.000000D+00 E= 2.635685D+00
MO Center= -1.3D+00, 6.1D-14, 6.3D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 45.677679 1 Mn py 22 -45.840876 1 Mn py
16 -2.258508 1 Mn py 25 0.694265 1 Mn py
13 -0.605869 1 Mn py 85 -0.297916 1 Mn g -4
28 -0.159423 1 Mn py 114 0.154628 2 Br py
117 -0.151004 2 Br py 45 -0.139652 1 Mn d -2
Vector 125 Occ=0.000000D+00 E= 2.635685D+00
MO Center= -1.3D+00, 1.3D-15, -5.5D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 45.677681 1 Mn pz 23 -45.840878 1 Mn pz
17 -2.258508 1 Mn pz 26 0.694265 1 Mn pz
14 -0.605869 1 Mn pz 90 -0.238907 1 Mn g 1
92 0.210544 1 Mn g 3 29 -0.159423 1 Mn pz
115 0.154628 2 Br pz 118 -0.151004 2 Br pz
Vector 126 Occ=0.000000D+00 E= 2.656268D+00
MO Center= -9.8D-01, -4.2D-13, 3.5D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -36.824827 1 Mn px 18 35.871629 1 Mn px
100 -2.211704 2 Br s 99 2.096349 2 Br s
15 -1.805797 1 Mn px 110 -1.414860 2 Br px
24 1.307774 1 Mn px 7 1.066166 1 Mn s
104 -0.986156 2 Br px 107 0.799798 2 Br px
Vector 127 Occ=0.000000D+00 E= 2.768195D+00
MO Center= -8.8D-01, -5.4D-13, -5.2D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.315355 1 Mn px 21 -7.836198 1 Mn px
4 1.310463 1 Mn s 5 -1.106057 1 Mn s
97 1.051863 2 Br s 100 -1.013590 2 Br s
7 1.007028 1 Mn s 133 -1.009715 2 Br d 2
113 0.858145 2 Br px 96 -0.767212 2 Br s
Vector 128 Occ=0.000000D+00 E= 2.805857D+00
MO Center= -1.0D+00, -6.0D-15, 4.2D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 14.071563 1 Mn pz 23 -13.743044 1 Mn pz
132 -0.819340 2 Br d 1 17 -0.771083 1 Mn pz
90 0.762139 1 Mn g 1 112 -0.697243 2 Br pz
92 -0.671986 1 Mn g 3 106 -0.494321 2 Br pz
109 0.441183 2 Br pz 74 0.430347 1 Mn f 2
Vector 129 Occ=0.000000D+00 E= 2.805857D+00
MO Center= -1.0D+00, 3.4D-13, -5.8D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 14.071569 1 Mn py 22 -13.743050 1 Mn py
85 0.950498 1 Mn g -4 129 0.819340 2 Br d -2
16 -0.771083 1 Mn py 111 -0.697243 2 Br py
69 0.527054 1 Mn f -3 105 -0.494321 2 Br py
139 -0.458713 2 Br f -3 108 0.441183 2 Br py
Vector 130 Occ=0.000000D+00 E= 3.280952D+00
MO Center= -6.3D-01, 1.2D-13, -3.1D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 38.152664 1 Mn px 21 -33.192205 1 Mn px
99 -6.383257 2 Br s 113 3.606942 2 Br px
110 2.786851 2 Br px 100 -2.331764 2 Br s
6 -2.289774 1 Mn s 4 2.072734 1 Mn s
98 2.081408 2 Br s 133 -1.913335 2 Br d 2
Vector 131 Occ=0.000000D+00 E= 3.954484D+00
MO Center= -1.3D+00, 2.0D-15, -3.7D-15, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.172786 1 Mn d -1 41 1.794080 1 Mn d -1
31 1.090701 1 Mn d -1 46 -0.421659 1 Mn d -1
51 0.133124 1 Mn d -1 147 0.057684 2 Br f -2
130 -0.043095 2 Br d -1 135 0.032621 2 Br d -1
70 0.029795 1 Mn f -2
Vector 132 Occ=0.000000D+00 E= 3.954616D+00
MO Center= -1.3D+00, 1.8D-15, 1.4D-15, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.881725 1 Mn d 0 42 1.553812 1 Mn d 0
39 1.086414 1 Mn d 2 32 0.944620 1 Mn d 0
44 0.897094 1 Mn d 2 34 0.545376 1 Mn d 2
47 -0.365210 1 Mn d 0 49 -0.210854 1 Mn d 2
52 0.115292 1 Mn d 0 54 0.066564 1 Mn d 2
Vector 133 Occ=0.000000D+00 E= 4.162231D+00
MO Center= -1.2D+00, -2.1D-16, 1.7D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.368509 1 Mn pz 23 -2.837393 1 Mn pz
38 -2.389109 1 Mn d 1 43 -2.287804 1 Mn d 1
33 -1.411182 1 Mn d 1 132 -0.541734 2 Br d 1
151 -0.376047 2 Br f 2 74 0.346374 1 Mn f 2
115 -0.329901 2 Br pz 112 -0.293513 2 Br pz
Vector 134 Occ=0.000000D+00 E= 4.162231D+00
MO Center= -1.2D+00, 1.4D-14, -5.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.368510 1 Mn py 22 -2.837394 1 Mn py
35 2.389109 1 Mn d -2 40 2.287804 1 Mn d -2
30 1.411182 1 Mn d -2 129 0.541734 2 Br d -2
146 -0.460553 2 Br f -3 69 0.424215 1 Mn f -3
114 -0.329902 2 Br py 111 -0.293513 2 Br py
Vector 135 Occ=0.000000D+00 E= 4.402064D+00
MO Center= 5.8D-01, 1.0D-14, -7.9D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 25.884106 1 Mn px 18 -19.083980 1 Mn px
5 12.275401 1 Mn s 99 -11.441740 2 Br s
98 9.234786 2 Br s 96 9.163870 2 Br s
113 8.131048 2 Br px 3 5.555615 1 Mn s
100 -5.223801 2 Br s 97 -4.523892 2 Br s
Vector 136 Occ=0.000000D+00 E= 4.955343D+00
MO Center= -9.7D-01, -1.1D-14, -2.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 20.147448 1 Mn px 21 -11.974383 1 Mn px
99 -9.170509 2 Br s 5 8.554145 1 Mn s
113 6.416193 2 Br px 100 -5.236224 2 Br s
44 4.102152 1 Mn d 2 3 3.994846 1 Mn s
110 2.949984 2 Br px 39 2.854261 1 Mn d 2
Vector 137 Occ=0.000000D+00 E= 7.526449D+00
MO Center= -1.3D+00, -6.9D-16, -1.3D-15, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.852604 1 Mn f 0 60 0.660557 1 Mn f 2
65 -0.407943 1 Mn f 0 67 -0.316059 1 Mn f 2
72 0.158201 1 Mn f 0 74 0.122581 1 Mn f 2
Vector 138 Occ=0.000000D+00 E= 7.526449D+00
MO Center= -1.3D+00, -1.7D-15, -7.8D-16, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.044327 1 Mn f -1 64 -0.499680 1 Mn f -1
55 0.269536 1 Mn f -3 71 0.193787 1 Mn f -1
62 -0.128962 1 Mn f -3 69 0.050004 1 Mn f -3
Vector 139 Occ=0.000000D+00 E= 7.551350D+00
MO Center= -1.3D+00, -1.0D-15, -8.1D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.079527 1 Mn f -2 63 -0.532349 1 Mn f -2
70 0.239894 1 Mn f -2 147 0.058625 2 Br f -2
135 -0.054494 2 Br d -1 46 0.032350 1 Mn d -1
77 0.030091 1 Mn g -3
Vector 140 Occ=0.000000D+00 E= 7.551399D+00
MO Center= -1.3D+00, -1.0D-15, -5.7D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.853441 1 Mn f 1 61 0.661072 1 Mn f 3
66 -0.420879 1 Mn f 1 68 -0.326012 1 Mn f 3
73 0.189681 1 Mn f 1 75 0.146927 1 Mn f 3
136 0.047187 2 Br d 0 150 0.046344 2 Br f 1
152 0.035898 2 Br f 3 47 -0.028018 1 Mn d 0
Vector 141 Occ=0.000000D+00 E= 7.589187D+00
MO Center= -1.3D+00, -7.0D-14, 1.7D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.304682 1 Mn py 19 -1.101574 1 Mn py
55 1.046128 1 Mn f -3 62 -0.543379 1 Mn f -3
69 0.319414 1 Mn f -3 114 -0.288168 2 Br py
57 -0.270001 1 Mn f -1 45 0.233492 1 Mn d -2
134 0.198865 2 Br d -2 64 0.140246 1 Mn f -1
Vector 142 Occ=0.000000D+00 E= 7.589187D+00
MO Center= -1.3D+00, 5.1D-16, -7.0D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.304682 1 Mn pz 20 -1.101574 1 Mn pz
60 0.854074 1 Mn f 2 58 -0.661695 1 Mn f 0
67 -0.443625 1 Mn f 2 65 0.343696 1 Mn f 0
115 -0.288168 2 Br pz 74 0.260783 1 Mn f 2
48 -0.233492 1 Mn d 1 72 -0.202029 1 Mn f 0
Vector 143 Occ=0.000000D+00 E= 7.682105D+00
MO Center= -1.3D+00, -2.7D-13, -2.7D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.317582 1 Mn px 21 -8.058693 1 Mn px
61 0.854317 1 Mn f 3 59 -0.661751 1 Mn f 1
5 -0.638106 1 Mn s 4 0.599755 1 Mn s
68 -0.496126 1 Mn f 3 44 0.432713 1 Mn d 2
6 -0.421273 1 Mn s 110 0.411737 2 Br px
Vector 144 Occ=0.000000D+00 E= 7.878981D+00
MO Center= -1.3D+00, 1.4D-15, 1.1D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.855390 1 Mn g 0 82 0.765093 1 Mn g 2
89 -0.359067 1 Mn g 0 91 -0.321165 1 Mn g 2
84 0.144581 1 Mn g 4 93 -0.060689 1 Mn g 4
Vector 145 Occ=0.000000D+00 E= 7.878983D+00
MO Center= -1.3D+00, 1.1D-15, 2.1D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.081997 1 Mn g -1 88 -0.454191 1 Mn g -1
77 0.408957 1 Mn g -3 86 -0.171668 1 Mn g -3
Vector 146 Occ=0.000000D+00 E= 7.892654D+00
MO Center= -1.3D+00, -1.4D-15, -8.0D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.868145 1 Mn g 3 81 0.765408 1 Mn g 1
92 -0.368601 1 Mn g 3 90 -0.324969 1 Mn g 1
Vector 147 Occ=0.000000D+00 E= 7.892654D+00
MO Center= -1.3D+00, -2.6D-16, -2.4D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.082688 1 Mn g -2 87 -0.459689 1 Mn g -2
76 0.409038 1 Mn g -4 85 -0.173660 1 Mn g -4
148 0.027228 2 Br f -1
Vector 148 Occ=0.000000D+00 E= 7.920425D+00
MO Center= -1.3D+00, 5.9D-16, -6.2D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.086464 1 Mn g -3 86 -0.477340 1 Mn g -3
79 -0.410645 1 Mn g -1 88 0.180417 1 Mn g -1
147 -0.088692 2 Br f -2 70 -0.059105 1 Mn f -2
130 0.054631 2 Br d -1 56 -0.034174 1 Mn f -2
63 0.033344 1 Mn f -2 125 -0.026220 2 Br d -1
Vector 149 Occ=0.000000D+00 E= 7.920454D+00
MO Center= -1.3D+00, 8.3D-17, -3.2D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.768246 1 Mn g 4 80 -0.649287 1 Mn g 0
82 0.580740 1 Mn g 2 93 -0.337536 1 Mn g 4
89 0.285270 1 Mn g 0 91 -0.255153 1 Mn g 2
150 0.070119 2 Br f 1 152 0.054314 2 Br f 3
131 0.047314 2 Br d 0 73 0.046732 1 Mn f 1
Vector 150 Occ=0.000000D+00 E= 8.015917D+00
MO Center= -1.3D+00, 1.9D-16, 6.9D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.880693 1 Mn g 1 83 -0.776476 1 Mn g 3
90 -0.431921 1 Mn g 1 92 0.380820 1 Mn g 3
132 0.263165 2 Br d 1 43 0.257618 1 Mn d 1
20 -0.218145 1 Mn pz 74 -0.191691 1 Mn f 2
115 0.189643 2 Br pz 38 0.173525 1 Mn d 1
Vector 151 Occ=0.000000D+00 E= 8.015917D+00
MO Center= -1.3D+00, 6.9D-14, 3.6D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.098339 1 Mn g -4 85 -0.538665 1 Mn g -4
78 -0.414954 1 Mn g -2 129 -0.263165 2 Br d -2
40 -0.257618 1 Mn d -2 69 -0.234772 1 Mn f -3
19 -0.218145 1 Mn py 87 0.203517 1 Mn g -2
114 0.189643 2 Br py 35 -0.173525 1 Mn d -2
Vector 152 Occ=0.000000D+00 E= 8.108689D+00
MO Center= -1.3D+00, 2.8D-13, 2.8D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 6.086387 1 Mn px 21 -5.336995 1 Mn px
110 0.972408 2 Br px 84 -0.872934 1 Mn g 4
98 -0.784416 2 Br s 96 -0.774692 2 Br s
44 0.692883 1 Mn d 2 82 0.659869 1 Mn g 2
97 0.564851 2 Br s 99 -0.563682 2 Br s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 5 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 30 29 33 31 32 25
overlap 1.000 1.000 1.000 0.998 0.742 0.742 0.721 0.925 0.926 0.896
alpha 31 32 33 34 35 36 37 38 39 40
beta 26 27 28 35 34 36 37 39 38 40
overlap 0.949 0.949 0.905 0.743 0.743 0.973 0.986 0.880 0.880 0.953
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 47 48 46 49 51
overlap 0.985 0.985 0.964 0.964 0.899 0.962 0.962 0.983 0.976 0.955
alpha 51 52 53 54 55 56 57 58 59 60
beta 50 52 53 54 55 59 58 56 57 60
overlap 0.955 0.945 0.989 0.989 0.944 0.932 0.932 0.954 0.954 0.965
alpha 61 62 63 64 65 66 67 68 69 70
beta 62 61 63 65 66 64 71 72 73 74
overlap 0.995 0.995 0.977 0.996 0.996 0.995 0.990 0.987 0.936 0.936
alpha 71 72 73 74 75 76 77 78 79 80
beta 69 70 67 68 75 76 77 78 79 83
overlap 0.800 0.800 0.971 0.971 0.802 0.802 0.954 0.954 0.723 0.972
alpha 81 82 83 84 85 86 87 88 89 90
beta 82 87 88 84 80 81 85 86 89 90
overlap 0.972 0.902 0.902 0.726 0.885 0.885 0.906 0.906 0.991 0.951
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.951 0.988 0.989 0.989 0.997 0.998 0.998 0.998 0.998 0.965
alpha 101 102 103 104 105 106 107 108 109 110
beta 102 101 103 104 105 106 107 110 111 108
overlap 0.979 0.979 0.981 0.981 0.997 0.997 0.964 0.997 0.997 0.998
alpha 111 112 113 114 115 116 117 118 119 120
beta 109 112 113 114 115 116 123 117 118 119
overlap 0.998 0.997 0.997 0.997 0.996 0.996 0.991 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 120 124 125 126 121 122 127 128 129 130
overlap 0.999 0.993 0.993 0.987 0.999 0.999 0.992 0.992 0.992 0.997
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 0.999 0.999 0.998 0.998 1.000 0.999 1.000 1.000 1.000 1.000
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 145 144 146 147 148 149 150
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 151 152
beta 151 152
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 8.7545 (Exact = 8.7500)
center of mass
--------------
x = 0.04007078 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 607.151244641150 0.000000000000
0.000000000000 0.000000000000 607.151244641150
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -32.000000 -27.000000 60.000000
1 1 0 0 -4.629233 3.789338 -8.418571 0.000000
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -9.042190 -157.797138 -123.207766 271.962714
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -21.557483 -12.293035 -9.264448 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -21.557483 -12.293035 -9.264448 0.000000
Task times cpu: 540.7s wall: 550.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-163062.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 32 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.230965381719255
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-163062.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 33 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.137390958148095
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-163062.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 27 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.225558866561527
Task times cpu: 0.6s 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-m06-2x-163062.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 28 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.342086959930681
Task times cpu: 0.6s wall: 0.9s
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 54
current total bytes 0 0
maximum total bytes 98368 96764120
maximum total K-bytes 99 96765
maximum total M-bytes 1 97
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: 543.1s wall: 556.7s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME