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=49722 datafilename=mo_orbital_nwchemarrows-we24365.out-257103-2019-8-27-19:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 95924 ########################
#
# NWChemJobId: 5d65a4b449db984a3290de5a
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Aug 27 14:46:19 2019
# - adding tag homolumoresubmitjob:49722:homolumoresubmitjob osmiles:BrBr:osmiles to input deck.
#
# - pubchem_synonyms = ['Bromine', 'Dibromine', '7726-95-6', 'Brom', 'Bromine solution', 'Brome', 'Bromo', 'Broom', 'Bromine water', 'Bromo [Italian]', 'Bromo [Spanish]', 'Brome [French]', 'Brom [German]', 'Broom [Dutch]', 'Caswell No. 112', 'UNII-SBV4XY
#
# - queue_number = 95924
# - mformula = Br2
# - name = /srv/arrows/Projects/Work/homolumo-49722.xyz theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = BrBr
# - csmiles = BrBr
# - InChI = InChI=1S/Br2/c1-2
# - InChIKey = GDTBXPJZTBHREO-UHFFFAOYSA-N
# - pubchem_cid = 24408
# - pubchem_smiles = BrBr
# - pubchem_iupac = molecular bromine
# - pubchem_synonym0 = Bromine
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = unknown
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = unknown
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - 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 ________________________ Br
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky "
#vtag= homolumoresubmitjob:49722:homolumoresubmitjob osmiles:BrBr:osmiles
echo
start dft-pbe0-Br2-95924
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
Br -1.140645 0.000000 0.000000
Br 1.140645 0.000000 0.000000
end
basis "ao basis" cartesian print
Br library aug-cc-pVTZ
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.160000 2.160000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-Br2-95924.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
35
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-Br2-95924.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
36
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 95924 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bylaska-Latitude-E6520
program = /home/bylaska/bin/nwchem
date = Tue Aug 27 19:01:04 2019
compiled = Sat_Mar_10_20:25:55_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw
prefix = dft-pbe0-Br2-95924.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-Br2-95924.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
-------------------------------------------------------------------------
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 Br 35.0000 -1.14064500 0.00000000 0.00000000
2 Br 35.0000 1.14064500 0.00000000 0.00000000
Atomic Mass
-----------
Br 79.916500
Effective nuclear repulsion energy (a.u.) 284.1559512489
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Br -1.14064500 0.00000000 0.00000000
Br 1.14064500 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Br | 1 Br | 4.31101 | 2.28129
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
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 0.011979
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 -0.000917
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 -0.000015
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 -0.000009
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 -0.011183
4 S 1.06390000E+07 -0.000000
4 S 1.59340000E+06 -0.000002
4 S 3.62610000E+05 -0.000009
4 S 1.02700000E+05 -0.000039
4 S 3.35010000E+04 -0.000143
4 S 1.20930000E+04 -0.000463
4 S 4.71590000E+03 -0.001375
4 S 1.95560000E+03 -0.003678
4 S 8.52610000E+02 -0.008898
4 S 3.87670000E+02 -0.017953
4 S 1.82680000E+02 -0.027573
4 S 8.82450000E+01 -0.014095
4 S 3.92630000E+01 0.067256
4 S 1.92340000E+01 0.176693
4 S 9.40570000E+00 0.052886
4 S 4.16010000E+00 -0.307596
4 S 1.89950000E+00 -0.470066
4 S 3.01140000E-01 0.698034
5 S 6.04720000E-01 1.000000
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 0.387859
8 P 2.18250000E+01 0.359435
8 P 9.96840000E+00 0.112200
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 8.67650000E+03 0.000045
10 P 2.05590000E+03 0.000396
10 P 6.66230000E+02 0.002156
10 P 2.53100000E+02 0.008672
10 P 1.06120000E+02 0.024868
10 P 4.72420000E+01 0.048547
10 P 2.18250000E+01 0.039616
10 P 9.96840000E+00 -0.060575
10 P 4.51710000E+00 -0.187170
10 P 1.99820000E+00 -0.137776
10 P 2.81450000E-01 0.576090
11 P 7.09880000E-01 1.000000
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 0.012673
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe0 formula=Br2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Br aug-cc-pVTZ 19 69 7s6p4d2f
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 35.000 2.160
2 35.000 2.160
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.15550650 0.00000000 0.00000000 2.160
2 2.15550650 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 ( 104, 0 ) 0
number of -cosmo- surface points = 208
molecular surface = 89.223 angstrom**2
molecular volume = 64.241 angstrom**3
G(cav/disp) = 1.306 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 70
Alpha electrons : 35
Beta electrons : 35
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 138
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Br 1.15 112 12.0 590
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: -5144.89210105
Non-variational initial energy
------------------------------
Total energy = -5145.005793
1-e energy = -7732.073515
2-e energy = 2302.911770
HOMO = -0.325447
LUMO = -0.128149
Time after variat. SCF: 37.3
Time prior to 1st pass: 37.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252384
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -5147.7745069299 -5.43D+03 7.44D-03 2.19D+00 81.1
d= 0,ls=0.0,diis 2 -5147.7916405593 -1.71D-02 2.59D-03 9.62D-02 126.0
d= 0,ls=0.0,diis 3 -5147.7952503771 -3.61D-03 1.10D-03 6.03D-02 172.1
d= 0,ls=0.0,diis 4 -5147.8033246709 -8.07D-03 1.27D-04 5.83D-04 218.3
d= 0,ls=0.0,diis 5 -5147.8033546328 -3.00D-05 1.30D-05 6.85D-06 265.0
d= 0,ls=0.0,diis 6 -5147.8033550302 -3.97D-07 2.11D-06 1.57D-07 311.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251520
Stack Space remaining (MW): 62.26 62258412
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -5147.8049780581 -1.62D-03 3.66D-04 4.75D-04 359.4
d= 0,ls=0.0,diis 2 -5147.8050929462 -1.15D-04 8.44D-05 1.78D-04 407.6
d= 0,ls=0.0,diis 3 -5147.8051140344 -2.11D-05 2.55D-05 1.33D-05 455.4
d= 0,ls=0.0,diis 4 -5147.8051160105 -1.98D-06 4.95D-06 6.45D-07 503.2
d= 0,ls=0.0,diis 5 -5147.8051160572 -4.66D-08 1.17D-06 5.70D-08 550.9
Total DFT energy = -5147.805116057171
One electron energy = -7730.246944917998
Coulomb energy = 2480.176728296270
Exchange-Corr. energy = -182.009714860714
Nuclear repulsion energy = 284.155951248912
COSMO energy = 0.118864176358
Numeric. integr. density = 70.000000133610
Total iterative time = 513.6s
COSMO solvation results
-----------------------
gas phase energy = -5147.803355030250
sol phase energy = -5147.805116057171
(electrostatic) solvation energy = 0.001761026921 ( 1.11 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-4.833311D+02
MO Center= 6.7D-03, 4.6D-17, -6.8D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.709553 2 Br s 1 0.705392 1 Br s
Vector 2 Occ=2.000000D+00 E=-4.833311D+02
MO Center= -6.7D-03, 5.5D-17, -6.7D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.709544 1 Br s 70 0.705383 2 Br s
Vector 3 Occ=2.000000D+00 E=-6.271531D+01
MO Center= 2.3D-04, 5.3D-14, -7.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.691292 1 Br s 71 -0.691430 2 Br s
6 -0.031262 1 Br s 75 0.031266 2 Br s
3 -0.030212 1 Br s 72 0.030218 2 Br s
Vector 4 Occ=2.000000D+00 E=-6.271530D+01
MO Center= -2.3D-04, 5.4D-14, -7.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.690780 1 Br s 71 0.690642 2 Br s
3 -0.032252 1 Br s 72 -0.032246 2 Br s
Vector 5 Occ=2.000000D+00 E=-5.649131D+01
MO Center= 8.6D-04, -2.5D-14, 4.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707075 1 Br px 77 0.707605 2 Br px
Vector 6 Occ=2.000000D+00 E=-5.649131D+01
MO Center= -8.6D-04, -2.4D-14, 4.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.707492 1 Br px 77 -0.706962 2 Br px
Vector 7 Occ=2.000000D+00 E=-5.648619D+01
MO Center= 4.8D-03, -2.0D-14, -4.3D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.701862 1 Br py 78 -0.704804 2 Br py
10 0.073611 1 Br pz 79 -0.073921 2 Br pz
Vector 8 Occ=2.000000D+00 E=-5.648619D+01
MO Center= 4.8D-03, -1.6D-15, 2.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.701860 1 Br pz 79 -0.704806 2 Br pz
9 -0.073612 1 Br py 78 0.073920 2 Br py
Vector 9 Occ=2.000000D+00 E=-5.648619D+01
MO Center= -4.8D-03, -3.0D-14, 1.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.611455 1 Br py 78 0.608903 2 Br py
10 -0.358172 1 Br pz 79 -0.356676 2 Br pz
Vector 10 Occ=2.000000D+00 E=-5.648619D+01
MO Center= -4.8D-03, 6.0D-15, 5.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.611457 1 Br pz 79 0.608901 2 Br pz
9 0.358172 1 Br py 78 0.356676 2 Br py
Vector 11 Occ=2.000000D+00 E=-8.826559D+00
MO Center= 3.6D-05, 8.3D-13, -9.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.666903 1 Br s 72 0.666925 2 Br s
5 0.042995 1 Br s 74 0.042997 2 Br s
Vector 12 Occ=2.000000D+00 E=-8.826535D+00
MO Center= -3.6D-05, 8.3D-13, -9.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.669039 1 Br s 72 -0.669018 2 Br s
5 0.045724 1 Br s 74 -0.045722 2 Br s
Vector 13 Occ=2.000000D+00 E=-6.640175D+00
MO Center= 7.9D-06, -7.8D-14, 1.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.705808 1 Br px 80 -0.705813 2 Br px
14 0.034151 1 Br px 83 -0.034151 2 Br px
17 0.028995 1 Br px 86 -0.028995 2 Br px
Vector 14 Occ=2.000000D+00 E=-6.640065D+00
MO Center= -7.9D-06, -8.0D-14, 1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.711416 1 Br px 80 0.711412 2 Br px
14 0.044094 1 Br px 83 0.044094 2 Br px
17 0.025405 1 Br px 86 0.025405 2 Br px
Vector 15 Occ=2.000000D+00 E=-6.623550D+00
MO Center= 1.1D-04, 1.9D-13, 1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.690265 1 Br pz 82 0.690333 2 Br pz
12 -0.129018 1 Br py 81 -0.129031 2 Br py
19 0.028936 1 Br pz 88 0.028939 2 Br pz
16 0.025883 1 Br pz 85 0.025886 2 Br pz
Vector 16 Occ=2.000000D+00 E=-6.623550D+00
MO Center= 1.1D-04, -4.2D-14, -3.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.690265 1 Br py 81 0.690333 2 Br py
13 0.129018 1 Br pz 82 0.129031 2 Br pz
18 0.028936 1 Br py 87 0.028939 2 Br py
15 0.025883 1 Br py 84 0.025886 2 Br py
Vector 17 Occ=2.000000D+00 E=-6.623542D+00
MO Center= -1.1D-04, 1.8D-13, 1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.690030 1 Br pz 82 -0.689963 2 Br pz
12 -0.142683 1 Br py 81 0.142669 2 Br py
16 0.029932 1 Br pz 85 -0.029929 2 Br pz
19 0.027566 1 Br pz 88 -0.027564 2 Br pz
Vector 18 Occ=2.000000D+00 E=-6.623542D+00
MO Center= -1.1D-04, -3.3D-14, -3.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.690030 1 Br py 81 -0.689963 2 Br py
13 0.142683 1 Br pz 82 -0.142669 2 Br pz
15 0.029932 1 Br py 84 -0.029929 2 Br py
18 0.027566 1 Br py 87 -0.027564 2 Br py
Vector 19 Occ=2.000000D+00 E=-2.726510D+00
MO Center= 4.1D-07, 1.4D-14, 1.8D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.683315 1 Br dxx 95 0.683316 2 Br dxx
29 -0.341767 1 Br dyy 31 -0.341767 1 Br dzz
98 -0.341767 2 Br dyy 100 -0.341767 2 Br dzz
32 0.057641 1 Br dxx 101 0.057642 2 Br dxx
35 -0.030585 1 Br dyy 37 -0.030585 1 Br dzz
Vector 20 Occ=2.000000D+00 E=-2.724399D+00
MO Center= -4.1D-07, -2.8D-13, 4.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.684374 1 Br dxx 95 -0.684374 2 Br dxx
29 -0.342251 1 Br dyy 31 -0.342251 1 Br dzz
98 0.342251 2 Br dyy 100 0.342251 2 Br dzz
32 0.056427 1 Br dxx 101 -0.056427 2 Br dxx
35 -0.030902 1 Br dyy 37 -0.030902 1 Br dzz
Vector 21 Occ=2.000000D+00 E=-2.721098D+00
MO Center= 1.4D-06, -1.4D-13, 4.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.164117 1 Br dxz 97 -1.164118 2 Br dxz
27 -0.219931 1 Br dxy 96 0.219931 2 Br dxy
34 0.098382 1 Br dxz 103 -0.098382 2 Br dxz
Vector 22 Occ=2.000000D+00 E=-2.721098D+00
MO Center= 1.4D-06, -3.1D-13, 5.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.164117 1 Br dxy 96 -1.164118 2 Br dxy
28 0.219931 1 Br dxz 97 -0.219931 2 Br dxz
33 0.098382 1 Br dxy 102 -0.098382 2 Br dxy
Vector 23 Occ=2.000000D+00 E=-2.720483D+00
MO Center= -1.4D-06, -1.0D-13, 9.8D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.164828 1 Br dxz 97 1.164826 2 Br dxz
27 -0.219173 1 Br dxy 96 -0.219173 2 Br dxy
34 0.098422 1 Br dxz 103 0.098422 2 Br dxz
Vector 24 Occ=2.000000D+00 E=-2.720483D+00
MO Center= -1.4D-06, -1.6D-13, 1.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.164828 1 Br dxy 96 1.164826 2 Br dxy
28 0.219173 1 Br dxz 97 0.219173 2 Br dxz
33 0.098422 1 Br dxy 102 0.098422 2 Br dxy
Vector 25 Occ=2.000000D+00 E=-2.707388D+00
MO Center= 1.7D-05, -1.6D-13, 1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185543 1 Br dyz 99 1.185561 2 Br dyz
36 0.098441 1 Br dyz 105 0.098443 2 Br dyz
Vector 26 Occ=2.000000D+00 E=-2.707388D+00
MO Center= 1.7D-05, -1.5D-13, 1.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592772 1 Br dyy 31 -0.592772 1 Br dzz
98 0.592781 2 Br dyy 100 -0.592781 2 Br dzz
35 0.049220 1 Br dyy 37 -0.049220 1 Br dzz
104 0.049221 2 Br dyy 106 -0.049221 2 Br dzz
Vector 27 Occ=2.000000D+00 E=-2.707340D+00
MO Center= -1.7D-05, -1.3D-13, 1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185601 1 Br dyz 99 -1.185583 2 Br dyz
36 0.098519 1 Br dyz 105 -0.098518 2 Br dyz
Vector 28 Occ=2.000000D+00 E=-2.707340D+00
MO Center= -1.7D-05, -1.1D-13, 1.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.592800 1 Br dyy 31 -0.592800 1 Br dzz
98 -0.592791 2 Br dyy 100 0.592791 2 Br dzz
35 0.049259 1 Br dyy 37 -0.049259 1 Br dzz
104 -0.049259 2 Br dyy 106 0.049259 2 Br dzz
Vector 29 Occ=2.000000D+00 E=-8.809171D-01
MO Center= 2.4D-09, 4.6D-12, -1.4D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.429477 1 Br s 73 0.429477 2 Br s
6 0.260175 1 Br s 75 0.260175 2 Br s
5 0.160350 1 Br s 74 0.160350 2 Br s
14 0.061172 1 Br px 83 -0.061172 2 Br px
17 0.040703 1 Br px 86 -0.040703 2 Br px
Vector 30 Occ=2.000000D+00 E=-7.547227D-01
MO Center= -2.0D-09, 4.3D-12, 3.8D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.462930 1 Br s 73 -0.462930 2 Br s
6 0.336285 1 Br s 75 -0.336285 2 Br s
5 0.182854 1 Br s 74 -0.182854 2 Br s
7 0.086944 1 Br s 76 -0.086944 2 Br s
14 -0.034119 1 Br px 83 -0.034119 2 Br px
Vector 31 Occ=2.000000D+00 E=-4.428241D-01
MO Center= 2.1D-10, 3.4D-11, 7.9D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.296652 1 Br px 83 -0.296652 2 Br px
17 0.231770 1 Br px 86 -0.231770 2 Br px
4 -0.116830 1 Br s 73 -0.116830 2 Br s
20 0.107441 1 Br px 89 -0.107441 2 Br px
6 -0.084081 1 Br s 75 -0.084081 2 Br s
Vector 32 Occ=2.000000D+00 E=-3.843788D-01
MO Center= 3.4D-09, 3.8D-11, -3.8D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.284531 1 Br pz 85 0.284531 2 Br pz
19 0.204436 1 Br pz 88 0.204436 2 Br pz
15 -0.139712 1 Br py 84 -0.139712 2 Br py
22 0.136444 1 Br pz 91 0.136444 2 Br pz
18 -0.100384 1 Br py 87 -0.100384 2 Br py
Vector 33 Occ=2.000000D+00 E=-3.843788D-01
MO Center= 3.5D-09, 5.3D-11, -3.0D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.284531 1 Br py 84 0.284531 2 Br py
18 0.204436 1 Br py 87 0.204436 2 Br py
16 0.139712 1 Br pz 85 0.139712 2 Br pz
21 0.136444 1 Br py 90 0.136444 2 Br py
19 0.100384 1 Br pz 88 0.100384 2 Br pz
Vector 34 Occ=2.000000D+00 E=-3.001764D-01
MO Center= -3.3D-09, 5.0D-11, 4.7D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.301174 1 Br pz 85 -0.301174 2 Br pz
19 0.233219 1 Br pz 88 -0.233219 2 Br pz
22 0.189461 1 Br pz 91 -0.189461 2 Br pz
15 0.143554 1 Br py 84 -0.143554 2 Br py
18 0.111163 1 Br py 87 -0.111163 2 Br py
Vector 35 Occ=2.000000D+00 E=-3.001764D-01
MO Center= -3.3D-09, 1.2D-10, -1.8D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.301174 1 Br py 84 -0.301174 2 Br py
18 0.233219 1 Br py 87 -0.233219 2 Br py
21 0.189461 1 Br py 90 -0.189461 2 Br py
16 -0.143554 1 Br pz 85 0.143554 2 Br pz
19 -0.111163 1 Br pz 88 0.111163 2 Br pz
Vector 36 Occ=0.000000D+00 E=-1.283083D-01
MO Center= -5.6D-10, 1.8D-10, 1.0D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.372224 1 Br px 83 0.372224 2 Br px
20 0.346116 1 Br px 89 0.346116 2 Br px
17 0.255104 1 Br px 86 0.255104 2 Br px
6 0.251558 1 Br s 75 -0.251558 2 Br s
7 0.160248 1 Br s 76 -0.160248 2 Br s
Vector 37 Occ=0.000000D+00 E= 9.836539D-03
MO Center= -3.1D-09, 8.5D-08, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.848099 1 Br s 76 1.848099 2 Br s
6 0.605243 1 Br s 75 0.605243 2 Br s
44 -0.538044 1 Br dxx 113 -0.538044 2 Br dxx
5 -0.480317 1 Br s 74 -0.480317 2 Br s
47 -0.471148 1 Br dyy 49 -0.471148 1 Br dzz
Vector 38 Occ=0.000000D+00 E= 4.003405D-02
MO Center= -8.1D-09, 6.0D-08, 6.4D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.439485 1 Br s 76 -2.439485 2 Br s
23 1.695729 1 Br px 92 1.695729 2 Br px
44 0.469794 1 Br dxx 113 -0.469794 2 Br dxx
20 0.411823 1 Br px 89 0.411823 2 Br px
14 -0.357846 1 Br px 83 -0.357846 2 Br px
Vector 39 Occ=0.000000D+00 E= 4.685590D-02
MO Center= 2.2D-08, 4.3D-10, 7.3D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.771827 1 Br pz 94 0.771827 2 Br pz
16 -0.656332 1 Br pz 85 -0.656332 2 Br pz
22 -0.603637 1 Br pz 91 -0.603637 2 Br pz
13 -0.303646 1 Br pz 82 -0.303646 2 Br pz
67 0.297375 1 Br fyyz 69 0.297394 1 Br fzzz
Vector 40 Occ=0.000000D+00 E= 4.685590D-02
MO Center= 4.4D-09, -5.9D-08, -4.1D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.771827 1 Br py 93 0.771827 2 Br py
15 -0.656331 1 Br py 84 -0.656332 2 Br py
21 -0.603637 1 Br py 90 -0.603637 2 Br py
12 -0.303645 1 Br py 81 -0.303646 2 Br py
66 0.297394 1 Br fyyy 68 0.297375 1 Br fyzz
Vector 41 Occ=0.000000D+00 E= 6.199523D-02
MO Center= 1.2D-08, -3.4D-09, 2.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.232387 1 Br px 92 -1.232387 2 Br px
14 -0.538371 1 Br px 83 0.538371 2 Br px
20 -0.510890 1 Br px 89 0.510890 2 Br px
7 -0.304525 1 Br s 76 -0.304525 2 Br s
63 0.271995 1 Br fxyy 65 0.271995 1 Br fxzz
Vector 42 Occ=0.000000D+00 E= 7.610776D-02
MO Center= -1.8D-08, 1.1D-09, -3.7D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.736600 1 Br pz 94 -1.736600 2 Br pz
22 -0.740839 1 Br pz 91 0.740839 2 Br pz
16 -0.670095 1 Br pz 85 0.670095 2 Br pz
62 0.329025 1 Br fxxz 131 -0.329025 2 Br fxxz
67 0.313407 1 Br fyyz 69 0.313484 1 Br fzzz
Vector 43 Occ=0.000000D+00 E= 7.610776D-02
MO Center= 9.0D-10, -3.3D-08, 7.9D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.736600 1 Br py 93 -1.736600 2 Br py
21 -0.740839 1 Br py 90 0.740839 2 Br py
15 -0.670095 1 Br py 84 0.670095 2 Br py
61 0.329025 1 Br fxxy 130 -0.329025 2 Br fxxy
66 0.313484 1 Br fyyy 68 0.313407 1 Br fyzz
Vector 44 Occ=0.000000D+00 E= 1.260333D-01
MO Center= 2.5D-09, -2.6D-08, -7.3D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.967528 1 Br s 76 -11.967528 2 Br s
23 3.369193 1 Br px 92 3.369193 2 Br px
6 -1.394350 1 Br s 75 1.394350 2 Br s
44 -1.346317 1 Br dxx 113 1.346317 2 Br dxx
47 -1.147827 1 Br dyy 49 -1.147827 1 Br dzz
Vector 45 Occ=0.000000D+00 E= 1.293316D-01
MO Center= 1.5D-09, 5.7D-10, 3.3D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.968918 1 Br dyz 117 0.968918 2 Br dyz
36 0.149337 1 Br dyz 105 0.149337 2 Br dyz
30 -0.127305 1 Br dyz 99 -0.127305 2 Br dyz
42 0.049377 1 Br dyz 111 0.049377 2 Br dyz
64 0.035937 1 Br fxyz 133 -0.035937 2 Br fxyz
Vector 46 Occ=0.000000D+00 E= 1.294778D-01
MO Center= 1.8D-09, -7.4D-09, -2.4D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.484457 1 Br dyy 49 -0.484457 1 Br dzz
116 0.484457 2 Br dyy 118 -0.484457 2 Br dzz
35 0.074682 1 Br dyy 37 -0.074682 1 Br dzz
104 0.074682 2 Br dyy 106 -0.074682 2 Br dzz
29 -0.063667 1 Br dyy 31 0.063667 1 Br dzz
Vector 47 Occ=0.000000D+00 E= 1.540912D-01
MO Center= 1.0D-09, -1.1D-11, -9.5D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.907687 1 Br dxz 115 -0.907687 2 Br dxz
22 -0.327320 1 Br pz 91 -0.327320 2 Br pz
40 0.186821 1 Br dxz 109 -0.186821 2 Br dxz
34 0.177642 1 Br dxz 103 -0.177642 2 Br dxz
28 -0.169452 1 Br dxz 97 0.169452 2 Br dxz
Vector 48 Occ=0.000000D+00 E= 1.540912D-01
MO Center= 6.3D-10, -8.1D-10, 1.6D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.907687 1 Br dxy 114 -0.907687 2 Br dxy
21 -0.327320 1 Br py 90 -0.327320 2 Br py
39 0.186821 1 Br dxy 108 -0.186821 2 Br dxy
33 0.177642 1 Br dxy 102 -0.177642 2 Br dxy
27 -0.169452 1 Br dxy 96 0.169452 2 Br dxy
Vector 49 Occ=0.000000D+00 E= 2.162405D-01
MO Center= -4.8D-09, 3.0D-08, 9.7D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.963635 1 Br s 75 2.963635 2 Br s
7 2.851800 1 Br s 76 2.851799 2 Br s
47 -1.706997 1 Br dyy 49 -1.706997 1 Br dzz
116 -1.706997 2 Br dyy 118 -1.706997 2 Br dzz
5 -1.138242 1 Br s 74 -1.138242 2 Br s
Vector 50 Occ=0.000000D+00 E= 2.202369D-01
MO Center= -1.7D-09, -9.4D-09, -3.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.737440 1 Br dyy 49 -0.737440 1 Br dzz
116 -0.737440 2 Br dyy 118 0.737440 2 Br dzz
35 0.085195 1 Br dyy 37 -0.085195 1 Br dzz
104 -0.085195 2 Br dyy 106 0.085195 2 Br dzz
29 -0.066830 1 Br dyy 31 0.066830 1 Br dzz
Vector 51 Occ=0.000000D+00 E= 2.203888D-01
MO Center= -1.3D-09, -5.0D-09, -3.7D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.474506 1 Br dyz 117 -1.474506 2 Br dyz
36 0.170397 1 Br dyz 105 -0.170397 2 Br dyz
30 -0.133715 1 Br dyz 99 0.133715 2 Br dyz
54 -0.032712 1 Br fxyz 123 -0.032712 2 Br fxyz
Vector 52 Occ=0.000000D+00 E= 2.437821D-01
MO Center= -4.3D-09, 8.0D-09, -4.0D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.412368 1 Br s 75 3.412368 2 Br s
7 2.142505 1 Br s 76 2.142505 2 Br s
44 -1.717253 1 Br dxx 113 -1.717253 2 Br dxx
20 1.433125 1 Br px 89 -1.433125 2 Br px
14 1.247126 1 Br px 83 -1.247126 2 Br px
Vector 53 Occ=0.000000D+00 E= 2.766358D-01
MO Center= 5.4D-09, 3.3D-08, 1.2D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.037282 1 Br dxx 113 -4.037282 2 Br dxx
20 3.699878 1 Br px 89 3.699878 2 Br px
6 2.201226 1 Br s 75 -2.201226 2 Br s
23 1.132331 1 Br px 92 1.132331 2 Br px
60 1.086026 1 Br fxxx 129 1.086026 2 Br fxxx
Vector 54 Occ=0.000000D+00 E= 2.933086D-01
MO Center= 6.1D-07, -9.9D-09, -2.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.462506 1 Br pz 91 2.462506 2 Br pz
16 2.183314 1 Br pz 85 2.183315 2 Br pz
62 -1.487847 1 Br fxxz 131 -1.487847 2 Br fxxz
67 -1.455893 1 Br fyyz 69 -1.456188 1 Br fzzz
136 -1.455894 2 Br fyyz 138 -1.456189 2 Br fzzz
Vector 55 Occ=0.000000D+00 E= 2.933086D-01
MO Center= 6.3D-07, -4.2D-08, 1.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.462506 1 Br py 90 2.462506 2 Br py
15 2.183314 1 Br py 84 2.183315 2 Br py
61 -1.487847 1 Br fxxy 130 -1.487847 2 Br fxxy
66 -1.456188 1 Br fyyy 68 -1.455893 1 Br fyzz
135 -1.456189 2 Br fyyy 137 -1.455894 2 Br fyzz
Vector 56 Occ=0.000000D+00 E= 2.943958D-01
MO Center= -6.0D-07, 3.3D-09, -7.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.768183 1 Br dxz 115 1.768182 2 Br dxz
16 -1.484065 1 Br pz 85 1.484064 2 Br pz
22 -1.435965 1 Br pz 91 1.435964 2 Br pz
25 1.428114 1 Br pz 94 -1.428113 2 Br pz
62 1.133370 1 Br fxxz 131 -1.133369 2 Br fxxz
Vector 57 Occ=0.000000D+00 E= 2.943958D-01
MO Center= -6.5D-07, -1.0D-08, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.768183 1 Br dxy 114 1.768182 2 Br dxy
15 -1.484065 1 Br py 84 1.484064 2 Br py
21 -1.435966 1 Br py 90 1.435964 2 Br py
24 1.428114 1 Br py 93 -1.428113 2 Br py
61 1.133370 1 Br fxxy 130 -1.133369 2 Br fxxy
Vector 58 Occ=0.000000D+00 E= 3.446472D-01
MO Center= 4.6D-09, -1.3D-08, 2.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.068871 1 Br s 76 -15.068871 2 Br s
23 3.077481 1 Br px 92 3.077481 2 Br px
47 -2.901230 1 Br dyy 49 -2.901230 1 Br dzz
116 2.901230 2 Br dyy 118 2.901230 2 Br dzz
44 -2.379572 1 Br dxx 113 2.379572 2 Br dxx
Vector 59 Occ=0.000000D+00 E= 3.797308D-01
MO Center= 2.2D-09, -8.7D-09, 6.3D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 3.520103 1 Br py 90 -3.520103 2 Br py
45 2.507789 1 Br dxy 114 2.507789 2 Br dxy
22 -1.829282 1 Br pz 91 1.829282 2 Br pz
15 1.713616 1 Br py 84 -1.713616 2 Br py
66 -1.341086 1 Br fyyy 68 -1.341317 1 Br fyzz
Vector 60 Occ=0.000000D+00 E= 3.797308D-01
MO Center= 2.8D-09, -5.5D-09, -1.2D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.520103 1 Br pz 91 -3.520103 2 Br pz
46 2.507789 1 Br dxz 115 2.507789 2 Br dxz
21 1.829282 1 Br py 90 -1.829282 2 Br py
16 1.713616 1 Br pz 85 -1.713615 2 Br pz
67 -1.341317 1 Br fyyz 69 -1.341086 1 Br fzzz
Vector 61 Occ=0.000000D+00 E= 3.875592D-01
MO Center= -1.7D-08, -2.1D-10, 1.3D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.900828 1 Br px 89 -2.900827 2 Br px
14 1.914886 1 Br px 83 -1.914886 2 Br px
6 -1.903650 1 Br s 75 -1.903650 2 Br s
63 -1.732048 1 Br fxyy 65 -1.732048 1 Br fxzz
132 1.732047 2 Br fxyy 134 1.732047 2 Br fxzz
Vector 62 Occ=0.000000D+00 E= 5.068017D-01
MO Center= 7.4D-10, -3.9D-12, -3.1D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.376018 1 Br dxz 46 -1.375774 1 Br dxz
109 -1.376018 2 Br dxz 115 1.375774 2 Br dxz
22 0.298975 1 Br pz 91 0.298975 2 Br pz
62 0.275280 1 Br fxxz 131 0.275280 2 Br fxxz
28 -0.200409 1 Br dxz 97 0.200409 2 Br dxz
Vector 63 Occ=0.000000D+00 E= 5.068017D-01
MO Center= 9.7D-10, -4.1D-10, 2.0D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.376018 1 Br dxy 45 -1.375774 1 Br dxy
108 -1.376018 2 Br dxy 114 1.375774 2 Br dxy
21 0.298975 1 Br py 90 0.298975 2 Br py
61 0.275280 1 Br fxxy 130 0.275280 2 Br fxxy
27 -0.200409 1 Br dxy 96 0.200409 2 Br dxy
Vector 64 Occ=0.000000D+00 E= 5.494177D-01
MO Center= 4.6D-09, 5.6D-09, 6.2D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.433467 1 Br px 89 24.433467 2 Br px
6 16.353438 1 Br s 75 -16.353438 2 Br s
44 12.173978 1 Br dxx 113 -12.173978 2 Br dxx
63 -3.067601 1 Br fxyy 65 -3.067601 1 Br fxzz
132 -3.067601 2 Br fxyy 134 -3.067601 2 Br fxzz
Vector 65 Occ=0.000000D+00 E= 5.550890D-01
MO Center= 3.5D-09, 6.9D-11, 6.9D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.503326 1 Br dyz 111 1.503326 2 Br dyz
48 -1.131275 1 Br dyz 117 -1.131275 2 Br dyz
64 0.709448 1 Br fxyz 133 -0.709448 2 Br fxyz
30 -0.221040 1 Br dyz 99 -0.221040 2 Br dyz
36 0.077120 1 Br dyz 105 0.077120 2 Br dyz
Vector 66 Occ=0.000000D+00 E= 5.551219D-01
MO Center= 4.7D-09, -1.6D-09, -7.0D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.751657 1 Br dyy 43 -0.751657 1 Br dzz
110 0.751657 2 Br dyy 112 -0.751657 2 Br dzz
47 -0.565603 1 Br dyy 49 0.565603 1 Br dzz
116 -0.565603 2 Br dyy 118 0.565603 2 Br dzz
63 0.354691 1 Br fxyy 65 -0.354691 1 Br fxzz
Vector 67 Occ=0.000000D+00 E= 5.723234D-01
MO Center= 7.2D-09, -1.4D-09, -1.2D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.543396 1 Br px 83 -1.543396 2 Br px
44 -1.239267 1 Br dxx 113 -1.239267 2 Br dxx
38 0.956150 1 Br dxx 107 0.956150 2 Br dxx
11 0.901100 1 Br px 80 -0.901101 2 Br px
6 0.857253 1 Br s 75 0.857253 2 Br s
Vector 68 Occ=0.000000D+00 E= 6.202488D-01
MO Center= -4.3D-09, -1.4D-09, -3.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.834364 1 Br dyy 43 -0.834364 1 Br dzz
110 -0.834364 2 Br dyy 112 0.834364 2 Br dzz
47 -0.808613 1 Br dyy 49 0.808613 1 Br dzz
116 0.808613 2 Br dyy 118 -0.808613 2 Br dzz
29 -0.125444 1 Br dyy 31 0.125444 1 Br dzz
Vector 69 Occ=0.000000D+00 E= 6.203081D-01
MO Center= -3.2D-09, -6.0D-10, -2.7D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.668716 1 Br dyz 111 -1.668716 2 Br dyz
48 -1.617493 1 Br dyz 117 1.617493 2 Br dyz
30 -0.250863 1 Br dyz 99 0.250863 2 Br dyz
64 -0.145136 1 Br fxyz 133 -0.145136 2 Br fxyz
36 0.115310 1 Br dyz 105 -0.115310 2 Br dyz
Vector 70 Occ=0.000000D+00 E= 6.923466D-01
MO Center= 9.8D-10, -4.4D-10, -1.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.911777 1 Br dxz 115 2.911777 2 Br dxz
40 -1.505709 1 Br dxz 109 -1.505709 2 Br dxz
16 -1.315011 1 Br pz 62 1.316669 1 Br fxxz
85 1.315011 2 Br pz 131 -1.316669 2 Br fxxz
45 0.767873 1 Br dxy 114 0.767873 2 Br dxy
Vector 71 Occ=0.000000D+00 E= 6.923466D-01
MO Center= 1.1D-09, -1.7D-09, 4.7D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.911777 1 Br dxy 114 2.911777 2 Br dxy
39 -1.505709 1 Br dxy 108 -1.505709 2 Br dxy
15 -1.315011 1 Br py 61 1.316669 1 Br fxxy
84 1.315011 2 Br py 130 -1.316669 2 Br fxxy
46 -0.767873 1 Br dxz 115 -0.767873 2 Br dxz
Vector 72 Occ=0.000000D+00 E= 7.032113D-01
MO Center= 2.3D-11, -3.0D-11, -3.2D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.458855 1 Br fxyz 133 -2.458855 2 Br fxyz
42 -0.526915 1 Br dyz 111 -0.526915 2 Br dyz
54 -0.243025 1 Br fxyz 123 0.243025 2 Br fxyz
48 0.184318 1 Br dyz 117 0.184318 2 Br dyz
30 0.087155 1 Br dyz 99 0.087155 2 Br dyz
Vector 73 Occ=0.000000D+00 E= 7.034387D-01
MO Center= -4.1D-11, -1.2D-10, -5.1D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.229291 1 Br fxyy 65 -1.229291 1 Br fxzz
132 -1.229291 2 Br fxyy 134 1.229291 2 Br fxzz
41 -0.263447 1 Br dyy 43 0.263447 1 Br dzz
110 -0.263447 2 Br dyy 112 0.263447 2 Br dzz
53 -0.121240 1 Br fxyy 55 0.121240 1 Br fxzz
Vector 74 Occ=0.000000D+00 E= 7.185436D-01
MO Center= 1.1D-09, 3.3D-11, 3.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.272260 1 Br fyzz 137 -1.272260 2 Br fyzz
67 1.230096 1 Br fyyz 136 1.230096 2 Br fyyz
66 0.423493 1 Br fyyy 135 0.423493 2 Br fyyy
69 -0.409458 1 Br fzzz 138 -0.409458 2 Br fzzz
58 0.177865 1 Br fyzz 127 0.177865 2 Br fyzz
Vector 75 Occ=0.000000D+00 E= 7.185436D-01
MO Center= 1.1D-09, 2.9D-11, 2.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.272260 1 Br fyyz 136 1.272260 2 Br fyyz
68 1.230096 1 Br fyzz 137 1.230096 2 Br fyzz
69 -0.423493 1 Br fzzz 138 -0.423493 2 Br fzzz
66 -0.409458 1 Br fyyy 135 -0.409458 2 Br fyyy
57 -0.177865 1 Br fyyz 126 -0.177865 2 Br fyyz
Vector 76 Occ=0.000000D+00 E= 7.337138D-01
MO Center= -5.4D-09, 2.1D-09, 2.2D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.871626 1 Br s 76 -3.871626 2 Br s
14 -2.936049 1 Br px 83 -2.936049 2 Br px
60 2.881385 1 Br fxxx 129 2.881385 2 Br fxxx
6 -1.907406 1 Br s 75 1.907406 2 Br s
11 -1.489222 1 Br px 80 -1.489222 2 Br px
Vector 77 Occ=0.000000D+00 E= 8.228051D-01
MO Center= -1.1D-09, 7.9D-13, -1.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.367165 1 Br fyzz 137 -1.367165 2 Br fyzz
67 1.352535 1 Br fyyz 136 -1.352535 2 Br fyyz
66 -0.455986 1 Br fyyy 135 0.455986 2 Br fyyy
69 -0.451107 1 Br fzzz 138 0.451107 2 Br fzzz
58 -0.158352 1 Br fyzz 127 0.158352 2 Br fyzz
Vector 78 Occ=0.000000D+00 E= 8.228051D-01
MO Center= -1.1D-09, -7.8D-12, -8.9D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.367165 1 Br fyyz 136 -1.367165 2 Br fyyz
68 -1.352535 1 Br fyzz 137 1.352535 2 Br fyzz
69 -0.455986 1 Br fzzz 138 0.455986 2 Br fzzz
66 0.451107 1 Br fyyy 135 -0.451107 2 Br fyyy
57 -0.158352 1 Br fyyz 126 0.158352 2 Br fyyz
Vector 79 Occ=0.000000D+00 E= 8.480272D-01
MO Center= -5.7D-09, -1.8D-08, 4.3D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.263618 1 Br s 75 18.263618 2 Br s
5 -5.405994 1 Br s 74 -5.405994 2 Br s
38 -4.367996 1 Br dxx 107 -4.367996 2 Br dxx
41 -4.296760 1 Br dyy 43 -4.296760 1 Br dzz
110 -4.296760 2 Br dyy 112 -4.296760 2 Br dzz
Vector 80 Occ=0.000000D+00 E= 8.982453D-01
MO Center= -6.2D-10, -1.2D-09, -6.0D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.681313 1 Br py 84 2.681313 2 Br py
61 -2.663764 1 Br fxxy 130 -2.663764 2 Br fxxy
12 1.383065 1 Br py 81 1.383065 2 Br py
16 1.027538 1 Br pz 85 1.027539 2 Br pz
62 -1.020813 1 Br fxxz 131 -1.020813 2 Br fxxz
Vector 81 Occ=0.000000D+00 E= 8.982453D-01
MO Center= -6.7D-10, 8.0D-10, -2.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.681313 1 Br pz 85 2.681313 2 Br pz
62 -2.663764 1 Br fxxz 131 -2.663764 2 Br fxxz
13 1.383065 1 Br pz 82 1.383065 2 Br pz
15 -1.027539 1 Br py 84 -1.027538 2 Br py
61 1.020813 1 Br fxxy 130 1.020813 2 Br fxxy
Vector 82 Occ=0.000000D+00 E= 9.317228D-01
MO Center= -9.0D-08, 1.2D-08, -3.6D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.993543 1 Br py 84 6.993543 2 Br py
66 -3.741386 1 Br fyyy 68 -3.741499 1 Br fyzz
135 -3.741386 2 Br fyyy 137 -3.741498 2 Br fyzz
12 3.690439 1 Br py 81 3.690439 2 Br py
21 2.840439 1 Br py 90 2.840439 2 Br py
Vector 83 Occ=0.000000D+00 E= 9.317228D-01
MO Center= -2.1D-08, 1.7D-10, -4.5D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.993543 1 Br pz 85 6.993543 2 Br pz
67 -3.741499 1 Br fyyz 69 -3.741386 1 Br fzzz
136 -3.741498 2 Br fyyz 138 -3.741386 2 Br fzzz
13 3.690439 1 Br pz 82 3.690439 2 Br pz
22 2.840439 1 Br pz 91 2.840439 2 Br pz
Vector 84 Occ=0.000000D+00 E= 9.475049D-01
MO Center= 2.5D-08, 4.1D-09, 2.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.534661 1 Br px 83 -6.534661 2 Br px
63 -4.551436 1 Br fxyy 65 -4.551436 1 Br fxzz
132 4.551436 2 Br fxyy 134 4.551436 2 Br fxzz
20 4.001868 1 Br px 89 -4.001868 2 Br px
11 3.453652 1 Br px 80 -3.453652 2 Br px
Vector 85 Occ=0.000000D+00 E= 9.793417D-01
MO Center= -2.1D-08, -8.8D-08, -3.9D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.304389 1 Br s 76 -11.304389 2 Br s
6 6.413564 1 Br s 75 -6.413564 2 Br s
38 -3.914614 1 Br dxx 107 3.914614 2 Br dxx
47 -3.530326 1 Br dyy 49 -3.530326 1 Br dzz
116 3.530326 2 Br dyy 118 3.530326 2 Br dzz
Vector 86 Occ=0.000000D+00 E= 9.854018D-01
MO Center= 9.0D-08, 8.2D-08, -1.1D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.282208 1 Br py 84 -7.282208 2 Br py
21 4.392972 1 Br py 90 -4.392972 2 Br py
66 -4.092085 1 Br fyyy 68 -4.092072 1 Br fyzz
135 4.092085 2 Br fyyy 137 4.092072 2 Br fyzz
12 3.836189 1 Br py 81 -3.836189 2 Br py
Vector 87 Occ=0.000000D+00 E= 9.854018D-01
MO Center= 1.8D-08, 4.8D-09, 4.8D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.282208 1 Br pz 85 -7.282208 2 Br pz
22 4.392972 1 Br pz 91 -4.392972 2 Br pz
67 -4.092072 1 Br fyyz 69 -4.092085 1 Br fzzz
136 4.092072 2 Br fyyz 138 4.092085 2 Br fzzz
13 3.836189 1 Br pz 82 -3.836189 2 Br pz
Vector 88 Occ=0.000000D+00 E= 9.946862D-01
MO Center= -3.8D-10, 2.2D-09, 1.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.952363 1 Br fxyz 133 3.952363 2 Br fxyz
48 0.583997 1 Br dyz 117 -0.583997 2 Br dyz
54 -0.370241 1 Br fxyz 123 -0.370241 2 Br fxyz
36 0.040415 1 Br dyz 105 -0.040415 2 Br dyz
42 0.036418 1 Br dyz 111 -0.036418 2 Br dyz
Vector 89 Occ=0.000000D+00 E= 9.947584D-01
MO Center= -4.4D-10, 3.3D-09, 1.3D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.976123 1 Br fxyy 65 -1.976123 1 Br fxzz
132 1.976123 2 Br fxyy 134 -1.976123 2 Br fxzz
47 0.291938 1 Br dyy 49 -0.291938 1 Br dzz
116 -0.291938 2 Br dyy 118 0.291938 2 Br dzz
53 -0.185071 1 Br fxyy 55 0.185071 1 Br fxzz
Vector 90 Occ=0.000000D+00 E= 1.164240D+00
MO Center= -8.7D-09, -9.1D-10, -1.5D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.992578 1 Br px 83 -3.992579 2 Br px
6 2.506707 1 Br s 75 2.506707 2 Br s
60 -2.357115 1 Br fxxx 129 2.357115 2 Br fxxx
11 2.065043 1 Br px 80 -2.065043 2 Br px
44 -1.475702 1 Br dxx 113 -1.475701 2 Br dxx
Vector 91 Occ=0.000000D+00 E= 1.176834D+00
MO Center= 1.5D-08, 1.3D-09, 1.4D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 19.136004 1 Br px 89 19.136004 2 Br px
6 13.449015 1 Br s 75 -13.449015 2 Br s
44 8.629656 1 Br dxx 113 -8.629656 2 Br dxx
14 5.572508 1 Br px 83 5.572508 2 Br px
63 -5.541196 1 Br fxyy 65 -5.541196 1 Br fxzz
Vector 92 Occ=0.000000D+00 E= 1.246058D+00
MO Center= -8.0D-10, -8.2D-11, -7.5D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 4.769886 1 Br fxxz 131 -4.769886 2 Br fxxz
46 2.161309 1 Br dxz 115 2.161309 2 Br dxz
16 -1.991176 1 Br pz 85 1.991176 2 Br pz
61 1.626856 1 Br fxxy 130 -1.626856 2 Br fxxy
40 1.185816 1 Br dxz 109 1.185816 2 Br dxz
Vector 93 Occ=0.000000D+00 E= 1.246058D+00
MO Center= -5.6D-10, -3.0D-10, -1.2D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 4.769886 1 Br fxxy 130 -4.769886 2 Br fxxy
45 2.161309 1 Br dxy 114 2.161309 2 Br dxy
15 -1.991176 1 Br py 84 1.991176 2 Br py
62 -1.626856 1 Br fxxz 131 1.626856 2 Br fxxz
39 1.185816 1 Br dxy 108 1.185816 2 Br dxy
Vector 94 Occ=0.000000D+00 E= 1.489720D+00
MO Center= 3.6D-09, 3.1D-10, 1.1D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.500768 1 Br s 75 -7.500769 2 Br s
38 -7.056157 1 Br dxx 107 7.056157 2 Br dxx
60 -4.758571 1 Br fxxx 129 -4.758571 2 Br fxxx
5 -3.622370 1 Br s 74 3.622370 2 Br s
41 -3.526886 1 Br dyy 43 -3.526886 1 Br dzz
Vector 95 Occ=0.000000D+00 E= 1.571213D+00
MO Center= -4.4D-09, -1.7D-08, -3.3D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.982803 1 Br s 75 43.982803 2 Br s
5 -13.240643 1 Br s 74 -13.240643 2 Br s
38 -12.887437 1 Br dxx 107 -12.887437 2 Br dxx
41 -12.765653 1 Br dyy 43 -12.765653 1 Br dzz
110 -12.765652 2 Br dyy 112 -12.765652 2 Br dzz
Vector 96 Occ=0.000000D+00 E= 1.931224D+00
MO Center= 5.2D-09, 1.3D-09, -6.3D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.920971 1 Br dyz 105 1.920971 2 Br dyz
42 -1.797738 1 Br dyz 111 -1.797738 2 Br dyz
48 0.655110 1 Br dyz 117 0.655110 2 Br dyz
30 -0.568674 1 Br dyz 99 -0.568674 2 Br dyz
54 0.135005 1 Br fxyz 123 -0.135005 2 Br fxyz
Vector 97 Occ=0.000000D+00 E= 1.931240D+00
MO Center= 3.2D-09, 5.0D-09, 4.9D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.960514 1 Br dyy 37 -0.960514 1 Br dzz
104 0.960514 2 Br dyy 106 -0.960514 2 Br dzz
41 -0.898915 1 Br dyy 43 0.898915 1 Br dzz
110 -0.898915 2 Br dyy 112 0.898915 2 Br dzz
47 0.327550 1 Br dyy 49 -0.327550 1 Br dzz
Vector 98 Occ=0.000000D+00 E= 1.962478D+00
MO Center= 4.0D-09, -2.7D-10, 5.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.357895 1 Br py 84 2.357895 2 Br py
61 -2.265708 1 Br fxxy 130 -2.265708 2 Br fxxy
39 1.454395 1 Br dxy 108 -1.454395 2 Br dxy
12 1.356208 1 Br py 33 -1.362675 1 Br dxy
81 1.356208 2 Br py 102 1.362675 2 Br dxy
Vector 99 Occ=0.000000D+00 E= 1.962478D+00
MO Center= 1.4D-09, 7.1D-10, 1.0D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.357895 1 Br pz 85 2.357895 2 Br pz
62 -2.265708 1 Br fxxz 131 -2.265708 2 Br fxxz
40 1.454395 1 Br dxz 109 -1.454395 2 Br dxz
13 1.356208 1 Br pz 34 -1.362675 1 Br dxz
82 1.356208 2 Br pz 103 1.362675 2 Br dxz
Vector 100 Occ=0.000000D+00 E= 1.978104D+00
MO Center= 4.9D-09, -1.2D-09, -2.5D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -1.726717 1 Br fyzz 127 -1.726717 2 Br fyzz
57 1.668932 1 Br fyyz 126 1.668932 2 Br fyyz
68 1.079264 1 Br fyzz 137 1.079264 2 Br fyzz
67 -1.043146 1 Br fyyz 136 -1.043146 2 Br fyyz
56 0.576808 1 Br fyyy 125 0.576808 2 Br fyyy
Vector 101 Occ=0.000000D+00 E= 1.978104D+00
MO Center= 5.2D-09, -1.1D-09, 3.0D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.726717 1 Br fyyz 126 1.726717 2 Br fyyz
58 1.668932 1 Br fyzz 127 1.668932 2 Br fyzz
67 -1.079264 1 Br fyyz 136 -1.079263 2 Br fyyz
68 -1.043146 1 Br fyzz 137 -1.043146 2 Br fyzz
59 -0.576808 1 Br fzzz 128 -0.576808 2 Br fzzz
Vector 102 Occ=0.000000D+00 E= 1.986713D+00
MO Center= 9.9D-10, -2.3D-09, -3.0D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.978912 1 Br fxyz 123 -3.978912 2 Br fxyz
64 -2.510172 1 Br fxyz 133 2.510172 2 Br fxyz
42 0.131353 1 Br dyz 111 0.131353 2 Br dyz
36 -0.086485 1 Br dyz 105 -0.086485 2 Br dyz
48 0.026080 1 Br dyz 117 0.026080 2 Br dyz
Vector 103 Occ=0.000000D+00 E= 1.986858D+00
MO Center= 2.5D-09, -7.2D-10, -1.4D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.989514 1 Br fxyy 55 -1.989514 1 Br fxzz
122 -1.989514 2 Br fxyy 124 1.989514 2 Br fxzz
63 -1.255222 1 Br fxyy 65 1.255222 1 Br fxzz
132 1.255222 2 Br fxyy 134 -1.255222 2 Br fxzz
41 0.065134 1 Br dyy 43 -0.065134 1 Br dzz
Vector 104 Occ=0.000000D+00 E= 1.992460D+00
MO Center= -4.7D-09, 1.6D-09, 2.2D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.994646 1 Br dyz 111 1.994646 2 Br dyz
36 1.948588 1 Br dyz 105 -1.948588 2 Br dyz
48 0.854523 1 Br dyz 117 -0.854523 2 Br dyz
64 -0.741160 1 Br fxyz 133 -0.741160 2 Br fxyz
54 0.621639 1 Br fxyz 123 0.621639 2 Br fxyz
Vector 105 Occ=0.000000D+00 E= 1.992473D+00
MO Center= -3.2D-09, 3.6D-09, 3.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.997360 1 Br dyy 43 0.997360 1 Br dzz
110 0.997360 2 Br dyy 112 -0.997360 2 Br dzz
35 0.974337 1 Br dyy 37 -0.974337 1 Br dzz
104 -0.974337 2 Br dyy 106 0.974337 2 Br dzz
47 0.427309 1 Br dyy 49 -0.427309 1 Br dzz
Vector 106 Occ=0.000000D+00 E= 1.998063D+00
MO Center= 1.3D-09, 1.8D-09, 2.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.836571 1 Br py 84 2.836571 2 Br py
61 -2.216032 1 Br fxxy 130 -2.216032 2 Br fxxy
12 1.620209 1 Br py 81 1.620209 2 Br py
33 1.347393 1 Br dxy 102 -1.347393 2 Br dxy
58 -1.274477 1 Br fyzz 127 -1.274477 2 Br fyzz
Vector 107 Occ=0.000000D+00 E= 1.998063D+00
MO Center= 8.3D-10, 1.4D-09, -2.6D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.836571 1 Br pz 85 2.836571 2 Br pz
62 -2.216032 1 Br fxxz 131 -2.216032 2 Br fxxz
13 1.620209 1 Br pz 82 1.620209 2 Br pz
34 1.347393 1 Br dxz 103 -1.347393 2 Br dxz
57 -1.274477 1 Br fyyz 126 -1.274477 2 Br fyyz
Vector 108 Occ=0.000000D+00 E= 2.024660D+00
MO Center= -5.2D-09, -1.4D-09, 5.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.766791 1 Br fyzz 127 -1.766791 2 Br fyzz
57 1.738560 1 Br fyyz 126 -1.738560 2 Br fyyz
68 -1.248411 1 Br fyzz 137 1.248411 2 Br fyzz
67 -1.228463 1 Br fyyz 136 1.228463 2 Br fyyz
56 -0.588415 1 Br fyyy 125 0.588415 2 Br fyyy
Vector 109 Occ=0.000000D+00 E= 2.024660D+00
MO Center= -4.9D-09, -1.3D-09, -2.1D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.766791 1 Br fyyz 126 -1.766791 2 Br fyyz
58 -1.738560 1 Br fyzz 127 1.738560 2 Br fyzz
67 -1.248411 1 Br fyyz 136 1.248411 2 Br fyyz
68 1.228463 1 Br fyzz 137 -1.228463 2 Br fyzz
59 -0.588415 1 Br fzzz 128 0.588415 2 Br fzzz
Vector 110 Occ=0.000000D+00 E= 2.051036D+00
MO Center= 3.7D-10, -3.3D-09, 2.0D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.494842 1 Br s 75 7.494842 2 Br s
38 -2.709661 1 Br dxx 107 -2.709661 2 Br dxx
5 -2.506449 1 Br s 74 -2.506449 2 Br s
41 -2.376171 1 Br dyy 43 -2.376171 1 Br dzz
110 -2.376171 2 Br dyy 112 -2.376171 2 Br dzz
Vector 111 Occ=0.000000D+00 E= 2.079766D+00
MO Center= -1.2D-09, -1.7D-08, 3.9D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 43.611360 1 Br s 75 -43.611360 2 Br s
7 18.170286 1 Br s 76 -18.170286 2 Br s
38 -16.360251 1 Br dxx 107 16.360251 2 Br dxx
5 -14.965692 1 Br s 74 14.965692 2 Br s
41 -13.269356 1 Br dyy 43 -13.269356 1 Br dzz
Vector 112 Occ=0.000000D+00 E= 2.084565D+00
MO Center= -1.7D-09, -4.6D-10, -2.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.216208 1 Br fxyz 123 4.216208 2 Br fxyz
64 -3.707391 1 Br fxyz 133 -3.707391 2 Br fxyz
48 -0.492206 1 Br dyz 117 0.492206 2 Br dyz
36 -0.271091 1 Br dyz 105 0.271091 2 Br dyz
42 0.254325 1 Br dyz 111 -0.254325 2 Br dyz
Vector 113 Occ=0.000000D+00 E= 2.084584D+00
MO Center= -2.4D-09, -1.1D-09, -3.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.108209 1 Br fxyy 55 -2.108209 1 Br fxzz
122 2.108209 2 Br fxyy 124 -2.108209 2 Br fxzz
63 -1.853843 1 Br fxyy 65 1.853843 1 Br fxzz
132 -1.853843 2 Br fxyy 134 1.853843 2 Br fxzz
47 -0.245969 1 Br dyy 49 0.245968 1 Br dzz
Vector 114 Occ=0.000000D+00 E= 2.137530D+00
MO Center= -3.1D-09, 4.5D-09, 1.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.735127 1 Br py 84 -4.735127 2 Br py
39 2.853120 1 Br dxy 108 2.853120 2 Br dxy
12 2.708736 1 Br py 81 -2.708735 2 Br py
51 -2.123681 1 Br fxxy 120 2.123681 2 Br fxxy
33 -1.911165 1 Br dxy 102 -1.911165 2 Br dxy
Vector 115 Occ=0.000000D+00 E= 2.137530D+00
MO Center= -2.0D-09, 1.1D-09, -1.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.735127 1 Br pz 85 -4.735127 2 Br pz
40 2.853120 1 Br dxz 109 2.853120 2 Br dxz
13 2.708735 1 Br pz 82 -2.708735 2 Br pz
52 -2.123681 1 Br fxxz 121 2.123681 2 Br fxxz
34 -1.911165 1 Br dxz 103 -1.911165 2 Br dxz
Vector 116 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -2.2D-08, -3.0D-11, -3.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.278694 1 Br fxxy 120 -3.278694 2 Br fxxy
15 -2.752845 1 Br py 84 2.752844 2 Br py
45 -1.802610 1 Br dxy 114 -1.802610 2 Br dxy
21 -1.698126 1 Br py 90 1.698126 2 Br py
66 1.625671 1 Br fyyy 68 1.625831 1 Br fyzz
Vector 117 Occ=0.000000D+00 E= 2.219788D+00
MO Center= -1.1D-08, 1.9D-10, -4.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.278694 1 Br fxxz 121 -3.278694 2 Br fxxz
16 -2.752844 1 Br pz 85 2.752844 2 Br pz
46 -1.802610 1 Br dxz 115 -1.802610 2 Br dxz
22 -1.698126 1 Br pz 91 1.698126 2 Br pz
67 1.625831 1 Br fyyz 69 1.625671 1 Br fzzz
Vector 118 Occ=0.000000D+00 E= 2.275991D+00
MO Center= -7.1D-08, 1.2D-08, -1.3D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.190656 1 Br py 84 18.190655 2 Br py
12 10.419838 1 Br py 81 10.419837 2 Br py
18 -6.061273 1 Br py 87 -6.061272 2 Br py
66 -5.849798 1 Br fyyy 68 -5.849568 1 Br fyzz
135 -5.849798 2 Br fyyy 137 -5.849567 2 Br fyzz
Vector 119 Occ=0.000000D+00 E= 2.275991D+00
MO Center= -1.2D-08, 3.6D-10, 2.4D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.190656 1 Br pz 85 18.190656 2 Br pz
13 10.419837 1 Br pz 82 10.419837 2 Br pz
19 -6.061272 1 Br pz 88 -6.061272 2 Br pz
67 -5.849568 1 Br fyyz 69 -5.849798 1 Br fzzz
136 -5.849568 2 Br fyyz 138 -5.849798 2 Br fzzz
Vector 120 Occ=0.000000D+00 E= 2.303319D+00
MO Center= -2.7D-08, 9.2D-10, -5.5D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.510363 1 Br px 83 -8.510362 2 Br px
11 4.925274 1 Br px 80 -4.925274 2 Br px
6 4.305672 1 Br s 75 4.305671 2 Br s
63 -3.804052 1 Br fxyy 65 -3.804052 1 Br fxzz
132 3.804052 2 Br fxyy 134 3.804052 2 Br fxzz
Vector 121 Occ=0.000000D+00 E= 2.330904D+00
MO Center= -2.3D-08, -6.7D-09, -9.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 24.447113 1 Br s 75 -24.447114 2 Br s
20 13.429229 1 Br px 89 13.429229 2 Br px
14 9.685323 1 Br px 83 9.685321 2 Br px
7 6.803453 1 Br s 76 -6.803453 2 Br s
11 5.534941 1 Br px 63 -5.537094 1 Br fxyy
Vector 122 Occ=0.000000D+00 E= 2.366169D+00
MO Center= 5.9D-08, 2.1D-09, 1.8D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.355595 1 Br px 83 -17.355596 2 Br px
11 9.919396 1 Br px 80 -9.919397 2 Br px
6 -8.451993 1 Br s 75 -8.451991 2 Br s
60 -5.973100 1 Br fxxx 129 5.973100 2 Br fxxx
17 -5.622639 1 Br px 86 5.622639 2 Br px
Vector 123 Occ=0.000000D+00 E= 2.388639D+00
MO Center= 8.8D-08, 1.4D-08, 2.4D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 18.232870 1 Br py 84 -18.232872 2 Br py
12 10.449766 1 Br py 81 -10.449766 2 Br py
61 -7.271577 1 Br fxxy 130 7.271577 2 Br fxxy
18 -6.173016 1 Br py 87 6.173017 2 Br py
66 -5.874933 1 Br fyyy 68 -5.875006 1 Br fyzz
Vector 124 Occ=0.000000D+00 E= 2.388639D+00
MO Center= 2.3D-08, -7.4D-11, -1.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 18.232871 1 Br pz 85 -18.232871 2 Br pz
13 10.449766 1 Br pz 82 -10.449766 2 Br pz
62 -7.271577 1 Br fxxz 131 7.271577 2 Br fxxz
19 -6.173017 1 Br pz 88 6.173017 2 Br pz
67 -5.875006 1 Br fyyz 69 -5.874933 1 Br fzzz
Vector 125 Occ=0.000000D+00 E= 2.737208D+00
MO Center= -4.5D-09, 9.0D-10, 2.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 20.318952 1 Br s 75 -20.318952 2 Br s
14 9.235261 1 Br px 83 9.235261 2 Br px
41 -5.927263 1 Br dyy 43 -5.927263 1 Br dzz
110 5.927263 2 Br dyy 112 5.927263 2 Br dzz
5 -5.613590 1 Br s 74 5.613590 2 Br s
Vector 126 Occ=0.000000D+00 E= 2.818733D+00
MO Center= -4.9D-09, -6.1D-10, -7.0D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 30.410549 1 Br s 75 -30.410549 2 Br s
14 -17.228670 1 Br px 83 -17.228670 2 Br px
5 -11.152916 1 Br s 74 11.152916 2 Br s
41 -10.271640 1 Br dyy 43 -10.271640 1 Br dzz
110 10.271640 2 Br dyy 112 10.271640 2 Br dzz
Vector 127 Occ=0.000000D+00 E= 4.380250D+00
MO Center= -4.0D-09, -4.1D-08, -5.1D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.971164 1 Br px 83 -10.971164 2 Br px
11 5.897799 1 Br px 80 -5.897799 2 Br px
5 5.540527 1 Br s 74 5.540527 2 Br s
6 -5.421355 1 Br s 75 -5.421355 2 Br s
3 -4.689383 1 Br s 72 -4.689383 2 Br s
Vector 128 Occ=0.000000D+00 E= 4.401185D+00
MO Center= -2.5D-07, 4.2D-08, -6.4D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 26.309460 1 Br py 84 26.309454 2 Br py
12 14.046736 1 Br py 81 14.046733 2 Br py
51 -9.676414 1 Br fxxy 120 -9.676412 2 Br fxxy
56 -9.523801 1 Br fyyy 58 -9.523831 1 Br fyzz
125 -9.523799 2 Br fyyy 127 -9.523829 2 Br fyzz
Vector 129 Occ=0.000000D+00 E= 4.401185D+00
MO Center= -3.8D-08, 9.9D-09, 6.5D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 26.309457 1 Br pz 85 26.309456 2 Br pz
13 14.046735 1 Br pz 82 14.046734 2 Br pz
52 -9.676413 1 Br fxxz 121 -9.676413 2 Br fxxz
57 -9.523830 1 Br fyyz 59 -9.523801 1 Br fzzz
126 -9.523830 2 Br fyyz 128 -9.523800 2 Br fzzz
Vector 130 Occ=0.000000D+00 E= 4.451368D+00
MO Center= -7.0D-09, -4.9D-09, -5.9D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.847435 1 Br px 83 -28.847435 2 Br px
11 15.507896 1 Br px 80 -15.507896 2 Br px
50 -10.208398 1 Br fxxx 53 -10.221670 1 Br fxyy
55 -10.221670 1 Br fxzz 119 10.208398 2 Br fxxx
122 10.221670 2 Br fxyy 124 10.221670 2 Br fxzz
Vector 131 Occ=0.000000D+00 E= 4.479349D+00
MO Center= 2.1D-07, 1.5D-08, 4.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 27.805131 1 Br py 84 -27.805137 2 Br py
12 14.898400 1 Br py 81 -14.898403 2 Br py
56 -10.004901 1 Br fyyy 58 -10.004876 1 Br fyzz
125 10.004902 2 Br fyyy 127 10.004878 2 Br fyzz
51 -9.839843 1 Br fxxy 120 9.839845 2 Br fxxy
Vector 132 Occ=0.000000D+00 E= 4.479349D+00
MO Center= 7.4D-08, -7.0D-11, 3.7D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 27.805133 1 Br pz 85 -27.805135 2 Br pz
13 14.898401 1 Br pz 82 -14.898402 2 Br pz
57 -10.004877 1 Br fyyz 59 -10.004901 1 Br fzzz
126 10.004877 2 Br fyyz 128 10.004902 2 Br fzzz
52 -9.839843 1 Br fxxz 121 9.839844 2 Br fxxz
Vector 133 Occ=0.000000D+00 E= 4.631735D+00
MO Center= 1.3D-08, -8.8D-09, -7.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.424124 1 Br px 83 23.424125 2 Br px
11 12.594647 1 Br px 80 12.594647 2 Br px
50 -8.040000 1 Br fxxx 53 -8.074604 1 Br fxyy
55 -8.074604 1 Br fxzz 119 -8.040000 2 Br fxxx
122 -8.074604 2 Br fxyy 124 -8.074604 2 Br fxzz
Vector 134 Occ=0.000000D+00 E= 4.980641D+00
MO Center= 2.3D-09, 4.9D-11, 7.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.863163 1 Br px 83 26.863163 2 Br px
6 -16.561481 1 Br s 75 16.561481 2 Br s
11 14.558820 1 Br px 80 14.558820 2 Br px
20 9.611655 1 Br px 89 9.611655 2 Br px
53 -9.505032 1 Br fxyy 55 -9.505032 1 Br fxzz
Vector 135 Occ=0.000000D+00 E= 9.328081D+00
MO Center= 2.3D-09, 4.3D-11, -4.6D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.689180 1 Br s 73 32.689181 2 Br s
6 29.129071 1 Br s 75 29.129071 2 Br s
3 25.359156 1 Br s 72 25.359156 2 Br s
5 -14.557804 1 Br s 74 -14.557804 2 Br s
38 -12.966950 1 Br dxx 41 -12.940292 1 Br dyy
Vector 136 Occ=0.000000D+00 E= 1.008116D+01
MO Center= -1.8D-09, 3.4D-10, 1.4D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 35.056142 1 Br s 73 -35.056142 2 Br s
3 27.573377 1 Br s 72 -27.573377 2 Br s
6 23.257401 1 Br s 75 -23.257401 2 Br s
38 -14.198285 1 Br dxx 107 14.198285 2 Br dxx
5 -13.881875 1 Br s 74 13.881875 2 Br s
Vector 137 Occ=0.000000D+00 E= 7.827326D+01
MO Center= 2.0D-08, 3.3D-13, 1.8D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 18.800756 1 Br s 72 18.800756 2 Br s
26 -11.295223 1 Br dxx 29 -11.294496 1 Br dyy
31 -11.294496 1 Br dzz 95 -11.295223 2 Br dxx
98 -11.294496 2 Br dyy 100 -11.294496 2 Br dzz
2 10.827455 1 Br s 71 10.827455 2 Br s
Vector 138 Occ=0.000000D+00 E= 7.837107D+01
MO Center= -2.0D-08, 5.3D-13, 4.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 19.145153 1 Br s 72 -19.145153 2 Br s
26 -11.318835 1 Br dxx 29 -11.312766 1 Br dyy
31 -11.312766 1 Br dzz 95 11.318835 2 Br dxx
98 11.312765 2 Br dyy 100 11.312765 2 Br dzz
2 10.933402 1 Br s 71 -10.933402 2 Br s
Final MO vectors
----------------
global array: alpha evecs[1:138,1:138], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.70539 0.70954 -0.00100 -0.00108 0.00002 -0.00000
2 0.00466 0.00462 0.69129 0.69078 -0.00058 -0.00071
3 0.00920 0.00902 -0.03021 -0.03225 0.00046 0.00000
4 0.00375 0.00350 -0.01484 -0.01700 0.00054 -0.00000
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31 0.14500 -0.16318 -0.68689 -0.74093 -11.29450 -11.31277
32 -1.17276 2.24315 -9.28462 -9.00068 -2.90075 -2.88671
33 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
34 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
35 -0.86132 1.70896 -9.39552 -9.50183 -2.90789 -2.93057
36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
37 -0.86132 1.70896 -9.39552 -9.50183 -2.90789 -2.93057
38 1.80536 4.01381 -12.96695 -14.19829 -0.78609 -0.73015
39 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
40 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
41 -0.68690 5.66693 -12.94029 -11.51470 -0.78379 -0.50949
42 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
43 -0.68690 5.66693 -12.94029 -11.51470 -0.78379 -0.50949
44 1.36697 7.01692 -2.41813 -1.14551 -0.05269 0.25534
45 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
46 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
47 -1.05526 5.04484 -2.35134 -0.81997 -0.04288 0.26676
48 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
49 -1.05526 5.04484 -2.35134 -0.81997 -0.04288 0.26676
50 -8.04000 -9.34273 -0.37520 -0.45032 -0.02006 -0.12259
51 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
53 -8.07460 -9.50503 -0.25501 -0.72919 -0.02133 -0.14282
54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
55 -8.07460 -9.50503 -0.25501 -0.72919 -0.02133 -0.14282
56 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
58 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
60 -4.17945 -9.34026 -0.41060 -2.87570 -0.04079 -0.33152
61 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
63 -6.25215 -8.87754 -0.27854 -1.04793 -0.01205 -0.18925
64 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
65 -6.25215 -8.87754 -0.27854 -1.04793 -0.01205 -0.18925
66 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
68 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
70 0.14043 -0.16917 0.90387 -1.00124 0.76986 -0.78416
71 0.96325 -1.15531 6.62747 -7.31398 10.82746 -10.93340
72 2.38908 -2.77135 25.35916 -27.57338 18.80076 -19.14515
73 1.30458 -1.45349 32.68918 -35.05614 3.72790 -4.10967
74 -1.60524 -3.58709 -14.55780 13.88188 9.23160 -9.47031
75 -6.82711 16.56148 29.12907 -23.25740 1.24831 -0.25179
76 -4.93130 9.43055 1.12856 2.89131 -0.03343 0.88958
77 1.19931 1.39377 -0.05767 0.06617 -0.00491 0.01844
78 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
79 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
80 12.59465 14.55882 -0.60682 0.66155 -0.05007 0.18996
81 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
82 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
83 23.42412 26.86316 -1.12150 1.16152 -0.08951 0.34442
84 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
85 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
86 -5.49054 -7.28425 0.21873 -0.80580 0.02105 -0.13811
87 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
88 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
89 6.95991 9.61165 -0.10862 0.90550 -0.00615 0.21963
90 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
91 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
92 0.77683 -1.70373 0.01854 -0.85023 0.00585 -0.16911
93 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
94 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
95 -0.17443 0.25141 -0.68890 0.82442 -11.29522 11.31884
96 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
97 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
98 -0.14500 0.16318 -0.68689 0.74093 -11.29450 11.31277
99 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
100 -0.14500 0.16318 -0.68689 0.74093 -11.29450 11.31277
101 1.17276 -2.24315 -9.28462 9.00068 -2.90075 2.88671
102 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
103 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
104 0.86132 -1.70896 -9.39552 9.50183 -2.90789 2.93057
105 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
106 0.86132 -1.70896 -9.39552 9.50183 -2.90789 2.93057
107 -1.80536 -4.01381 -12.96695 14.19828 -0.78609 0.73015
108 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
109 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
110 0.68690 -5.66693 -12.94029 11.51470 -0.78379 0.50949
111 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
112 0.68690 -5.66693 -12.94029 11.51470 -0.78379 0.50949
113 -1.36697 -7.01692 -2.41813 1.14551 -0.05269 -0.25534
114 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
115 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
116 1.05526 -5.04484 -2.35134 0.81997 -0.04288 -0.26676
117 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
118 1.05526 -5.04484 -2.35134 0.81997 -0.04288 -0.26676
119 -8.04000 -9.34273 0.37520 -0.45032 0.02006 -0.12259
120 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
121 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
122 -8.07460 -9.50503 0.25501 -0.72919 0.02133 -0.14282
123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
124 -8.07460 -9.50503 0.25501 -0.72919 0.02133 -0.14282
125 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
126 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
127 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
128 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
129 -4.17945 -9.34026 0.41060 -2.87570 0.04079 -0.33152
130 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
131 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
132 -6.25215 -8.87754 0.27854 -1.04793 0.01205 -0.18925
133 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
134 -6.25215 -8.87754 0.27854 -1.04793 0.01205 -0.18925
135 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
136 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
137 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
138 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 742.617406833425 0.000000000000
0.000000000000 0.000000000000 742.617406833425
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 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 -23.695900 -174.465240 -174.465240 325.234579
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 -27.580999 -13.790499 -13.790499 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -27.580999 -13.790499 -13.790499 0.000000
Task times cpu: 551.2s wall: 551.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-Br2-95924.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 35 is plotted
max element 0.18346402275379922
Task times cpu: 1.7s wall: 1.7s
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-pbe0-Br2-95924.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 36 is plotted
max element 0.28724075271450028
Task times cpu: 1.7s wall: 1.7s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 241 241 1.06e+04 3785 1122 0 0 4290
number of processes/call 1.51e+00 1.20e+00 1.31e+00 0.00e+00 0.00e+00
bytes total: 1.43e+08 1.04e+07 5.60e+07 0.00e+00 0.00e+00 3.43e+04
bytes remote: 3.10e+07 3.66e+06 1.27e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1575480 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 80104 37044424
maximum total K-bytes 81 37045
maximum total M-bytes 1 38
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 554.5s wall: 554.9s
# MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME