Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.
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Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=79888
bylaska@archive.emsl.pnl.gov:chemdb2/54/67/nwchemarrows-2024-4-20-1-24-183949.out-152301-2024-4-19-19:32:6
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-183949/nwchemarrows-2024-4-20-1-24-183949.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183949
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183949
######################### START NWCHEM INPUT DECK - NWJOB 183949 ########################
#
# NWChemJobId: 662317e5a59ed32f5abefaf7
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Apr 19 18:18:02 2024
# - adding tag osmiles:COC(=O)C(F)(F)C(F)(F)O:osmiles to input deck.
# Generating xyz data from appendfile.
#
# - pubchem_synonyms = ['SCHEMBL14569119']
#
# - queue_number = 183949
# - mformula = C4F4H4O3
# - name = COC(=O)C(F)(F)C(F)(F)O
# - smiles = COC(=O)C(C(F)(F)O)(F)F
# - csmiles = COC(=O)C(C(F)(F)O)(F)F
# - InChI = InChI=1S/C4H4F4O3/c1-11-2(9)3(5,6)4(7,8)10/h10H,1H3
# - InChIKey = AGDFRRPDCJWWDK-UHFFFAOYSA-N
# - pubchem_cid = 89372209
# - pubchem_smiles = COC(=O)C(C(O)(F)F)(F)F
# - pubchem_iupac = methyl 2,2,3,3-tetrafluoro-3-hydroxypropanoate
# - pubchem_synonym0 = SCHEMBL14569119
# - theory = ccsd(t)
# - pspw4 = False
# - paw = False
# - basis = default
# - basisHZ = default
# - theory_property = ccsd(t)
# - property_pspw4 = False
# - property_paw = False
# - basis_property = default
# - basisHZ_property = default
# - type = e
# - solvation_type =
# - 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
#
#
#
# H
#
# ___
# _/
#
# O O
# H H
#
#
# | | | \ /
# | | | \ /
# | | | \ /
# | | | \ /
# | | | \ /
# F __________|_ |__| \
# / \_ _/ \_ _\_
# / \__ _/ \_ _/ \_
# | \_ __/ \_ _/ \_
# / \_ _/ \_ _/ \_
# / \\_/ O / \ H
# / / \
# / \
# | |
# F / \
# / \
# / \
#
# F F
#
#
#
#
#
# argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-183506/nwchemarrows-2024-4-10-1-0-183506.nw
# NWChem w/ OpenMP: maximum threads = 1
#
#
#
#============================== echo of input deck ==============================
#permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183506
#scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183506
#
########################## START NWCHEM INPUT DECK - NWJOB 183506 ########################
##
## NWChemJobId: 6615ccab1911b4f82d226b7d
##
## NWChem Input Generation (tnt_submit5) - The current time is Tue Apr 9 16:17:39 2024
## - adding tag osmiles:COC(=O)C(F)(F)C(F)(F)O:osmiles to input deck.
#
##
## - pubchem_synonyms = ['SCHEMBL14569119']
##
## - queue_number = 183506
## - mformula = C4F4H4O3
## - name = COC(=O)C(F)(F)C(F)(F)O
## - smiles = COC(=O)C(F)(F)C(F)(F)O
## - csmiles = COC(=O)C(C(F)(F)O)(F)F
## - InChI = InChI=1S/C4H4F4O3/c1-11-2(9)3(5,6)4(7,8)10/h10H,1H3
## - InChIKey = AGDFRRPDCJWWDK-UHFFFAOYSA-N
## - pubchem_cid = 89372209
## - pubchem_smiles = COC(=O)C(C(O)(F)F)(F)F
## - pubchem_iupac = methyl 2,2,3,3-tetrafluoro-3-hydroxypropanoate
## - pubchem_synonym0 = SCHEMBL14569119
## - theory = dft
## - pspw4 = False
## - paw = False
## - xc = b3lyp
## - basis = default
## - basisHZ = default
## - theory_property = dft
## - property_pspw4 = False
## - property_paw = False
## - xc_property = b3lyp
## - basis_property = default
## - basisHZ_property = default
## - type = ovcb
## - 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
##
##
##
## H
##
## ___
## _/
##
## O O
## H H
##
##
## | | | \ /
## | | | \ /
## | | | \ /
## | | | \ /
## | | | \ /
## F __________|_ |__| \
## / \_ _/ \_ _\_
## / \__ _/ \_ _/ \_
## | \_ __/ \_ _/ \_
## / \_ _/ \_ _/ \_
## / \__/ O / \ H
## / / \
## / \
## | |
## F / \
## / \
## / \
##
## F F
##
##
##
##
##
#title "swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1"
##machinejob:Shirky
##vtag= osmiles:COC(=O)C(F)(F)C(F)(F)O:osmiles
#
#echo
#
#start dft-b3lyp-183506
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym
#C 1.07611 -2.42689 1.01393
#O 2.42768 -2.15576 0.63972
#C 2.98423 -1.06817 1.25241
#O 2.38475 -0.35105 2.05054
#C 4.42299 -0.88141 0.82915
#F 4.66173 -1.33604 -0.44167
#F 4.78724 0.43873 0.81077
#C 5.28121 -1.64913 1.83352
#F 6.60226 -1.52891 1.54275
#F 5.13578 -1.18577 3.09779
#O 5.05139 -3.04334 1.89644
#H 0.71172 -3.24591 0.38796
#H 0.44180 -1.55185 0.84255
#H 1.03096 -2.74215 2.06090
#H 5.89107 -3.37306 2.25752
#end
#
#
#basis "ao basis" cartesian print
# C library "6-311++G(2d,2p)"
# F library "6-311++G(2d,2p)"
# H library "6-311++G(2d,2p)"
# O library "6-311++G(2d,2p)"
#end
#
#dft
#direct
#noio
#grid nodisk
# mult 1
# xc b3lyp
#
# iterations 5001
#end
#
#driver; default; maxiter 50; clear; end
#task dft optimize ignore
#
#task dft freq numerical
#unset scf:converged
#cosmo
# do_gasphase .true.
# rsolv 0.0
# ifscrn 2
# minbem 3
# maxbem 3
# radius 2.096000 1.576000 2.096000 1.576000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 1.576000 1.172000 1.172000 1.172000 1.172000
#end
#task dft energy ignore
#
#
#### Generating HOMO and LUMO Gaussian cube files ###
#dplot
# TITLE HOMO_Orbital
# vectors dft-b3lyp-183506.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 44
# gaussian
# output homo-restricted.cube
#end
#task dplot
#dplot
# TITLE LUMO_Orbital
# vectors dft-b3lyp-183506.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 45
# gaussian
# output lumo-restricted.cube
#end
#task dplot
#
#
#
########################## END NWCHEM INPUT DECK - NWJOB 183506 ########################
#================================================================================
#
#
#
#
#
#
# Northwest Computational Chemistry Package (NWChem) 7.2.2
# --------------------------------------------------------
#
#
# Environmental Molecular Sciences Laboratory
# Pacific Northwest National Laboratory
# Richland, WA 99352
#
# Copyright (c) 1994-2022
# 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 = bsc120c-pg0-2
# program = /opt/nwchem/bin/nwchem
# date = Wed Apr 10 01:08:30 2024
#
# compiled = Sun_Apr_07_02:56:48_2024
# source = /nwchem
# nwchem branch = 7.2.2
# nwchem revision = v7.2.0-beta1-554-ga83175e5c3
# ga revision = 5.8.0
# use scalapack = T
# input = /anfhome/eric.bylaska/Work/SNWC/arrows-183506/nwchemarrows-2024-4-10-1-0-183506.nw
# prefix = dft-b3lyp-183506.
# data base = /anfhome/eric.bylaska/Work/SNWC/arrows-183506/dft-b3lyp-183506.db
# status = startup
# nproc = 119
# time left = -1s
#
#
#
# Memory information
# ------------------
#
# heap = 96847640 doubles = 738.9 Mbytes
# stack = 96847641 doubles = 738.9 Mbytes
# global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
# total = 249036792 doubles = 1900.0 Mbytes
# verify = yes
# hardfail = no
#
#
# Directory information
# ---------------------
#
# 0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-183506
# 0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-183506
#
#
#
#
# NWChem Input Module
# -------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
# ---------------------------------------------------------------
#
# Scaling coordinates for geometry "geometry" by 1.889725989
# (inverse scale = 0.529177249)
#
#
# ------
# auto-z
# ------
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
#
# Geometry "geometry" -> ""
# -------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -3.01771318 -1.01807545 -0.31451716
# 2 O 8.0000 -1.66614318 -0.74694545 -0.68872716
# 3 C 6.0000 -1.10959318 0.34064455 -0.07603716
# 4 O 8.0000 -1.70907318 1.05776455 0.72209284
# 5 C 6.0000 0.32916682 0.52740455 -0.49929716
# 6 F 9.0000 0.56790682 0.07277455 -1.77011716
# 7 F 9.0000 0.69341682 1.84754455 -0.51767716
# 8 C 6.0000 1.18738682 -0.24031545 0.50507284
# 9 F 9.0000 2.50843682 -0.12009545 0.21430284
# 10 F 9.0000 1.04195682 0.22304455 1.76934284
# 11 O 8.0000 0.95756682 -1.63452545 0.56799284
# 12 H 1.0000 -3.38210318 -1.83709545 -0.94048716
# 13 H 1.0000 -3.65202318 -0.14303545 -0.48589716
# 14 H 1.0000 -3.06286318 -1.33333545 0.73245284
# 15 H 1.0000 1.79724682 -1.96424545 0.92907284
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# F 18.998400
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 734.3679165745
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0000000000 0.0000000000 -0.0000000000
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value
# ----------- -------- ----- ----- ----- ----- ----- ----------
# 1 Stretch 1 2 1.42839
# 2 Stretch 1 12 1.09335
# 3 Stretch 1 13 1.09426
# 4 Stretch 1 14 1.09434
# 5 Stretch 2 3 1.36674
# 6 Stretch 3 4 1.22908
# 7 Stretch 3 5 1.51131
# 8 Stretch 5 6 1.37065
# 9 Stretch 5 7 1.36959
# 10 Stretch 5 8 1.52797
# 11 Stretch 8 9 1.35800
# 12 Stretch 8 10 1.35434
# 13 Stretch 8 11 1.41442
# 14 Stretch 11 15 0.97168
# 15 Bend 1 2 3 114.76605
# 16 Bend 2 1 12 107.91191
# 17 Bend 2 1 13 110.83487
# 18 Bend 2 1 14 110.14293
# 19 Bend 2 3 4 123.83319
# 20 Bend 2 3 5 111.12774
# 21 Bend 3 5 6 112.61240
# 22 Bend 3 5 7 112.08978
# 23 Bend 3 5 8 106.76995
# 24 Bend 4 3 5 125.03618
# 25 Bend 5 8 9 111.17182
# 26 Bend 5 8 10 112.42008
# 27 Bend 5 8 11 115.67346
# 28 Bend 6 5 7 105.12626
# 29 Bend 6 5 8 110.17940
# 30 Bend 7 5 8 110.10512
# 31 Bend 8 11 15 102.15759
# 32 Bend 9 8 10 105.90526
# 33 Bend 9 8 11 104.76459
# 34 Bend 10 8 11 106.15679
# 35 Bend 12 1 13 108.43097
# 36 Bend 12 1 14 108.55367
# 37 Bend 13 1 14 110.87255
# 38 Torsion 1 2 3 4 -1.07585
# 39 Torsion 1 2 3 5 178.33276
# 40 Torsion 2 3 5 6 29.79574
# 41 Torsion 2 3 5 7 148.09735
# 42 Torsion 2 3 5 8 -91.25522
# 43 Torsion 3 2 1 12 174.22016
# 44 Torsion 3 2 1 13 55.63143
# 45 Torsion 3 2 1 14 -67.43719
# 46 Torsion 3 5 8 9 -179.36387
# 47 Torsion 3 5 8 10 -60.82788
# 48 Torsion 3 5 8 11 61.33439
# 49 Torsion 4 3 5 6 -150.80422
# 50 Torsion 4 3 5 7 -32.50262
# 51 Torsion 4 3 5 8 88.14482
# 52 Torsion 5 8 11 15 156.64755
# 53 Torsion 6 5 8 9 58.04870
# 54 Torsion 6 5 8 10 176.58468
# 55 Torsion 6 5 8 11 -61.25305
# 56 Torsion 7 5 8 9 -57.45587
# 57 Torsion 7 5 8 10 61.08011
# 58 Torsion 7 5 8 11 -176.75762
# 59 Torsion 9 8 11 15 33.88914
# 60 Torsion 10 8 11 15 -77.91358
#
#
# XYZ format geometry
# -------------------
# 15
# geometry
# C -3.01771318 -1.01807545 -0.31451716
# O -1.66614318 -0.74694545 -0.68872716
# C -1.10959318 0.34064455 -0.07603716
# O -1.70907318 1.05776455 0.72209284
# C 0.32916682 0.52740455 -0.49929716
# F 0.56790682 0.07277455 -1.77011716
# F 0.69341682 1.84754455 -0.51767716
# C 1.18738682 -0.24031545 0.50507284
# F 2.50843682 -0.12009545 0.21430284
# F 1.04195682 0.22304455 1.76934284
# O 0.95756682 -1.63452545 0.56799284
# H -3.38210318 -1.83709545 -0.94048716
# H -3.65202318 -0.14303545 -0.48589716
# H -3.06286318 -1.33333545 0.73245284
# H 1.79724682 -1.96424545 0.92907284
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 O | 1 C | 2.69926 | 1.42839
# 3 C | 2 O | 2.58277 | 1.36674
# 4 O | 3 C | 2.32263 | 1.22908
# 5 C | 3 C | 2.85596 | 1.51131
# 6 F | 5 C | 2.59014 | 1.37065
# 7 F | 5 C | 2.58816 | 1.36959
# 8 C | 5 C | 2.88745 | 1.52797
# 9 F | 8 C | 2.56625 | 1.35800
# 10 F | 8 C | 2.55933 | 1.35434
# 11 O | 8 C | 2.67288 | 1.41442
# 12 H | 1 C | 2.06613 | 1.09335
# 13 H | 1 C | 2.06786 | 1.09426
# 14 H | 1 C | 2.06800 | 1.09434
# 15 H | 11 O | 1.83620 | 0.97168
# ------------------------------------------------------------------------------
# number of included internuclear distances: 14
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 O | 1 C | 12 H | 107.91
# 2 O | 1 C | 13 H | 110.83
# 2 O | 1 C | 14 H | 110.14
# 12 H | 1 C | 13 H | 108.43
# 12 H | 1 C | 14 H | 108.55
# 13 H | 1 C | 14 H | 110.87
# 1 C | 2 O | 3 C | 114.77
# 2 O | 3 C | 4 O | 123.83
# 2 O | 3 C | 5 C | 111.13
# 4 O | 3 C | 5 C | 125.04
# 3 C | 5 C | 6 F | 112.61
# 3 C | 5 C | 7 F | 112.09
# 3 C | 5 C | 8 C | 106.77
# 6 F | 5 C | 7 F | 105.13
# 6 F | 5 C | 8 C | 110.18
# 7 F | 5 C | 8 C | 110.11
# 5 C | 8 C | 9 F | 111.17
# 5 C | 8 C | 10 F | 112.42
# 5 C | 8 C | 11 O | 115.67
# 9 F | 8 C | 10 F | 105.91
# 9 F | 8 C | 11 O | 104.76
# 10 F | 8 C | 11 O | 106.16
# 8 C | 11 O | 15 H | 102.16
# ------------------------------------------------------------------------------
# number of included internuclear angles: 23
# ==============================================================================
#
#
#
# library name resolved from: environment
# library file name is:
#
# Basis "ao basis" -> "" (cartesian)
# -----
# C (Carbon)
# ----------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 4.56324000E+03 0.001967
# 1 S 6.82024000E+02 0.015231
# 1 S 1.54973000E+02 0.076127
# 1 S 4.44553000E+01 0.260801
# 1 S 1.30290000E+01 0.616462
# 1 S 1.82773000E+00 0.221006
#
# 2 S 2.09642000E+01 0.114660
# 2 S 4.80331000E+00 0.919999
# 2 S 1.45933000E+00 -0.003031
#
# 3 P 2.09642000E+01 0.040249
# 3 P 4.80331000E+00 0.237594
# 3 P 1.45933000E+00 0.815854
#
# 4 S 4.83456000E-01 1.000000
#
# 5 P 4.83456000E-01 1.000000
#
# 6 S 1.45585000E-01 1.000000
#
# 7 P 1.45585000E-01 1.000000
#
# 8 S 4.38000000E-02 1.000000
#
# 9 P 4.38000000E-02 1.000000
#
# 10 D 1.25200000E+00 1.000000
#
# 11 D 3.13000000E-01 1.000000
#
# F (Fluorine)
# ------------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 1.14271000E+04 0.001801
# 1 S 1.72235000E+03 0.013742
# 1 S 3.95746000E+02 0.068133
# 1 S 1.15139000E+02 0.233325
# 1 S 3.36026000E+01 0.589086
# 1 S 4.91901000E+00 0.299505
#
# 2 S 5.54441000E+01 0.114536
# 2 S 1.26323000E+01 0.920512
# 2 S 3.71756000E+00 -0.003378
#
# 3 P 5.54441000E+01 0.035461
# 3 P 1.26323000E+01 0.237451
# 3 P 3.71756000E+00 0.820458
#
# 4 S 1.16545000E+00 1.000000
#
# 5 P 1.16545000E+00 1.000000
#
# 6 S 3.21892000E-01 1.000000
#
# 7 P 3.21892000E-01 1.000000
#
# 8 S 1.07600000E-01 1.000000
#
# 9 P 1.07600000E-01 1.000000
#
# 10 D 3.50000000E+00 1.000000
#
# 11 D 8.75000000E-01 1.000000
#
# H (Hydrogen)
# ------------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 3.38650000E+01 0.025494
# 1 S 5.09479000E+00 0.190373
# 1 S 1.15879000E+00 0.852161
#
# 2 S 3.25840000E-01 1.000000
#
# 3 S 1.02741000E-01 1.000000
#
# 4 S 3.60000000E-02 1.000000
#
# 5 P 1.50000000E+00 1.000000
#
# 6 P 3.75000000E-01 1.000000
#
# O (Oxygen)
# ----------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 8.58850000E+03 0.001895
# 1 S 1.29723000E+03 0.014386
# 1 S 2.99296000E+02 0.070732
# 1 S 8.73771000E+01 0.240001
# 1 S 2.56789000E+01 0.594797
# 1 S 3.74004000E+00 0.280802
#
# 2 S 4.21175000E+01 0.113889
# 2 S 9.62837000E+00 0.920811
# 2 S 2.85332000E+00 -0.003274
#
# 3 P 4.21175000E+01 0.036511
# 3 P 9.62837000E+00 0.237153
# 3 P 2.85332000E+00 0.819702
#
# 4 S 9.05661000E-01 1.000000
#
# 5 P 9.05661000E-01 1.000000
#
# 6 S 2.55611000E-01 1.000000
#
# 7 P 2.55611000E-01 1.000000
#
# 8 S 8.45000000E-02 1.000000
#
# 9 P 8.45000000E-02 1.000000
#
# 10 D 2.58400000E+00 1.000000
#
# 11 D 6.46000000E-01 1.000000
#
#
#
# Summary of "ao basis" -> "" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
#
# Deleted DRIVER restart files
#
#
#
# NWChem Geometry Optimization
# ----------------------------
#
#
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
# no constraints, skipping 0.0000000000000000
# maximum gradient threshold (gmax) = 0.000450
# rms gradient threshold (grms) = 0.000300
# maximum cartesian step threshold (xmax) = 0.001800
# rms cartesian step threshold (xrms) = 0.001200
# fixed trust radius (trust) = 0.300000
# maximum step size to saddle (sadstp) = 0.100000
# energy precision (eprec) = 5.0D-06
# maximum number of steps (nptopt) = 50
# initial hessian option (inhess) = 0
# line search option (linopt) = 1
# hessian update option (modupd) = 1
# saddle point option (modsad) = 0
# initial eigen-mode to follow (moddir) = 0
# initial variable to follow (vardir) = 0
# follow first negative mode (firstneg) = T
# apply conjugacy (opcg) = F
# source of zmatrix = autoz
#
#
# -------------------
# Energy Minimization
# -------------------
#
#
# Names of Z-matrix variables
# 1 2 3 4 5
# 6 7 8 9 10
# 11 12 13 14 15
# 16 17 18 19 20
# 21 22 23 24 25
# 26 27 28 29 30
# 31 32 33 34 35
# 36 37 38 39 40
# 41 42 43 44 45
# 46 47 48 49 50
# 51 52 53 54 55
# 56 57 58 59 60
#
# Variables with the same non-blank name are constrained to be equal
#
#
# Using diagonal initial Hessian
# Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
#
# --------
# Step 0
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -3.01771318 -1.01807545 -0.31451716
# 2 O 8.0000 -1.66614318 -0.74694545 -0.68872716
# 3 C 6.0000 -1.10959318 0.34064455 -0.07603716
# 4 O 8.0000 -1.70907318 1.05776455 0.72209284
# 5 C 6.0000 0.32916682 0.52740455 -0.49929716
# 6 F 9.0000 0.56790682 0.07277455 -1.77011716
# 7 F 9.0000 0.69341682 1.84754455 -0.51767716
# 8 C 6.0000 1.18738682 -0.24031545 0.50507284
# 9 F 9.0000 2.50843682 -0.12009545 0.21430284
# 10 F 9.0000 1.04195682 0.22304455 1.76934284
# 11 O 8.0000 0.95756682 -1.63452545 0.56799284
# 12 H 1.0000 -3.38210318 -1.83709545 -0.94048716
# 13 H 1.0000 -3.65202318 -0.14303545 -0.48589716
# 14 H 1.0000 -3.06286318 -1.33333545 0.73245284
# 15 H 1.0000 1.79724682 -1.96424545 0.92907284
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# F 18.998400
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 734.3679165745
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0000000000 0.0000000000 -0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# 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: -774.64059463
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -778.780435
# 1-e energy = -2533.984224
# 2-e energy = 1020.835873
# HOMO = -0.346820
# LUMO = -0.008036
#
# WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-183506/dft-b3lyp-183506.movecs
# Time after variat. SCF: 3.3
# Time prior to 1st pass: 3.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -779.6677543272 -1.51D+03 7.61D-03 5.60D+00 4.2
# d= 0,ls=0.0,diis 2 -778.5579233830 1.11D+00 6.27D-03 1.82D+01 5.0
# d= 0,ls=0.0,diis 3 -780.0650741108 -1.51D+00 2.31D-03 7.56D-01 5.6
# d= 0,ls=0.0,diis 4 -780.0736379297 -8.56D-03 1.10D-03 6.59D-01 6.3
# d= 0,ls=0.0,diis 5 -780.1306703850 -5.70D-02 4.95D-04 1.45D-02 7.0
# Resetting Diis
# d= 0,ls=0.0,diis 6 -780.1317369615 -1.07D-03 2.06D-04 1.03D-03 7.7
# d= 0,ls=0.0,diis 7 -780.1318171910 -8.02D-05 9.33D-05 1.41D-04 8.6
# d= 0,ls=0.0,diis 8 -780.1317991886 1.80D-05 2.57D-05 3.63D-04 9.3
# d= 0,ls=0.0,diis 9 -780.1318283299 -2.91D-05 4.17D-06 5.03D-06 10.1
# d= 0,ls=0.0,diis 10 -780.1318286787 -3.49D-07 1.49D-06 6.74D-07 10.8
#
#
# Total DFT energy = -780.131828678711
# One electron energy = -2536.772140607968
# Coulomb energy = 1113.069900670276
# Exchange-Corr. energy = -90.797505315484
# Nuclear repulsion energy = 734.367916574465
#
# Numeric. integr. density = 88.000012410628
#
# Total iterative time = 8.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.473808D+01
# MO Center= 6.9D-01, 1.8D+00, -5.2D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548738 7 F s 176 0.466837 7 F s
# 130 0.057082 5 C s 184 0.028432 7 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473687D+01
# MO Center= 2.5D+00, -1.2D-01, 2.1D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548713 9 F s 234 0.466910 9 F s
# 242 0.026032 9 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.473637D+01
# MO Center= 5.7D-01, 7.3D-02, -1.8D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548739 6 F s 147 0.466815 6 F s
# 130 0.037722 5 C s 155 0.028713 6 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.473380D+01
# MO Center= 1.0D+00, 2.2D-01, 1.8D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548723 10 F s 263 0.466867 10 F s
# 271 0.026926 10 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.921431D+01
# MO Center= -1.7D+00, -7.5D-01, -6.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552732 2 O s 31 0.463173 2 O s
# 39 0.041021 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.919527D+01
# MO Center= 9.6D-01, -1.6D+00, 5.7D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552717 11 O s 292 0.463234 11 O s
# 300 0.038039 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.916418D+01
# MO Center= -1.7D+00, 1.1D+00, 7.2D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552689 4 O s 89 0.463326 4 O s
# 97 0.042560 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.044043D+01
# MO Center= 1.2D+00, -2.4D-01, 5.1D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565561 8 C s 205 0.453155 8 C s
# 213 0.089975 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.041033D+01
# MO Center= 3.3D-01, 5.3D-01, -5.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565499 5 C s 118 0.453004 5 C s
# 126 0.098109 5 C s 143 -0.025401 5 C dyy
#
# Vector 10 Occ=2.000000D+00 E=-1.035530D+01
# MO Center= -1.1D+00, 3.4D-01, -7.6D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565317 3 C s 60 0.452994 3 C s
# 68 0.083456 3 C s 64 0.025686 3 C s
#
# Vector 11 Occ=2.000000D+00 E=-1.025047D+01
# MO Center= -3.0D+00, -1.0D+00, -3.1D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565248 1 C s 2 0.453156 1 C s
# 10 0.074683 1 C s 6 0.027841 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.320428D+00
# MO Center= 1.5D+00, 1.3D-01, 4.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.333194 9 F s 267 0.308595 10 F s
# 242 0.254282 9 F s 271 0.236981 10 F s
# 209 0.194446 8 C s 180 0.166094 7 F s
# 151 0.152640 6 F s 184 0.130599 7 F s
# 155 0.123585 6 F s 234 -0.112177 9 F s
#
# Vector 13 Occ=2.000000D+00 E=-1.296353D+00
# MO Center= 7.9D-01, 7.0D-01, -6.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.341827 6 F s 180 0.338041 7 F s
# 155 0.255340 6 F s 184 0.253495 7 F s
# 267 -0.180033 10 F s 238 -0.164873 9 F s
# 122 0.153697 5 C s 271 -0.127587 10 F s
# 130 0.121366 5 C s 242 -0.120796 9 F s
#
# Vector 14 Occ=2.000000D+00 E=-1.246427D+00
# MO Center= 1.6D+00, 1.1D-01, 7.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 -0.400339 10 F s 238 0.390612 9 F s
# 271 -0.282777 10 F s 242 0.277323 9 F s
# 180 -0.133049 7 F s 263 0.132596 10 F s
# 234 -0.129135 9 F s 151 0.108651 6 F s
# 184 -0.094996 7 F s 262 0.086167 10 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.238419D+00
# MO Center= 6.8D-01, 8.1D-01, -8.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.400377 6 F s 180 -0.393039 7 F s
# 155 0.298835 6 F s 184 -0.290931 7 F s
# 147 -0.132960 6 F s 267 0.131206 10 F s
# 176 0.130331 7 F s 238 -0.115377 9 F s
# 271 0.101127 10 F s 146 -0.086364 6 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.139514D+00
# MO Center= -1.6D+00, -1.5D-01, -2.4D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.417704 2 O s 93 0.243335 4 O s
# 39 0.235143 2 O s 64 0.225708 3 C s
# 97 0.159617 4 O s 31 -0.138415 2 O s
# 60 -0.092618 3 C s 30 -0.089659 2 O s
# 89 -0.082975 4 O s 6 0.079077 1 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.086343D+00
# MO Center= 1.2D+00, -1.4D+00, 6.2D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.507943 11 O s 300 0.326131 11 O s
# 292 -0.170921 11 O s 209 0.128716 8 C s
# 238 -0.125918 9 F s 267 -0.110647 10 F s
# 291 -0.110775 11 O s 242 -0.093566 9 F s
# 211 -0.090745 8 C py 350 0.089199 15 H s
#
# Vector 18 Occ=2.000000D+00 E=-1.054995D+00
# MO Center= -1.6D+00, 3.9D-01, 1.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.423858 4 O s 35 -0.315659 2 O s
# 97 0.273399 4 O s 39 -0.194600 2 O s
# 89 -0.144313 4 O s 64 0.109093 3 C s
# 31 0.104151 2 O s 66 0.097789 3 C py
# 88 -0.093662 4 O s 67 0.086163 3 C pz
#
# Vector 19 Occ=2.000000D+00 E=-8.408049D-01
# MO Center= 1.5D-01, 1.5D-01, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.364960 5 C s 130 -0.249021 5 C s
# 72 0.245168 3 C s 209 0.233397 8 C s
# 64 0.161101 3 C s 151 -0.142875 6 F s
# 180 -0.135150 7 F s 155 -0.119497 6 F s
# 118 -0.117019 5 C s 184 -0.113143 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.609791D-01
# MO Center= -1.3D+00, -5.4D-01, -2.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.316089 1 C s 209 0.243030 8 C s
# 64 -0.193457 3 C s 36 -0.144995 2 O px
# 2 -0.114937 1 C s 10 0.115213 1 C s
# 40 -0.100573 2 O px 123 0.100773 5 C px
# 97 0.099246 4 O s 32 -0.097782 2 O px
#
# Vector 21 Occ=2.000000D+00 E=-7.013237D-01
# MO Center= 1.3D-01, -8.2D-02, 3.4D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.470501 5 C s 209 0.290034 8 C s
# 217 -0.266233 8 C s 122 -0.212497 5 C s
# 6 -0.200615 1 C s 239 -0.134373 9 F px
# 72 -0.133164 3 C s 238 -0.118123 9 F s
# 242 -0.118008 9 F s 270 -0.113179 10 F pz
#
# Vector 22 Occ=2.000000D+00 E=-6.446116D-01
# MO Center= 2.8D-02, 1.8D-01, -2.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.377687 5 C s 217 -0.199346 8 C s
# 64 0.175641 3 C s 123 -0.169006 5 C px
# 6 0.151986 1 C s 182 0.151772 7 F py
# 154 -0.130521 6 F pz 122 -0.124904 5 C s
# 186 0.117215 7 F py 119 -0.111963 5 C px
#
# Vector 23 Occ=2.000000D+00 E=-6.334013D-01
# MO Center= 1.2D+00, 8.0D-02, 3.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 210 0.159560 8 C px 239 -0.141247 9 F px
# 241 0.131675 9 F pz 212 0.130742 8 C pz
# 270 -0.122188 10 F pz 124 0.115450 5 C py
# 268 0.111080 10 F px 206 0.106208 8 C px
# 243 -0.106225 9 F px 245 0.106614 9 F pz
#
# Vector 24 Occ=2.000000D+00 E=-6.135691D-01
# MO Center= 7.4D-01, -1.0D-02, -1.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.177861 6 F pz 125 -0.146754 5 C pz
# 211 -0.147271 8 C py 270 0.139002 10 F pz
# 158 0.136545 6 F pz 298 0.124715 11 O py
# 150 0.123571 6 F pz 155 -0.109055 6 F s
# 239 -0.105587 9 F px 274 0.105840 10 F pz
#
# Vector 25 Occ=2.000000D+00 E=-6.017701D-01
# MO Center= 6.9D-01, -2.2D-01, 2.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.311989 3 C s 130 -0.284167 5 C s
# 239 0.183278 9 F px 64 -0.153877 3 C s
# 243 0.137642 9 F px 298 0.132900 11 O py
# 269 -0.131975 10 F py 235 0.126732 9 F px
# 212 0.121298 8 C pz 68 0.119656 3 C s
#
# Vector 26 Occ=2.000000D+00 E=-5.828343D-01
# MO Center= 5.9D-03, -4.2D-02, -4.6D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 0.158977 10 F pz 154 -0.142675 6 F pz
# 37 -0.116981 2 O py 274 0.115799 10 F pz
# 239 -0.111315 9 F px 73 0.110698 3 C px
# 181 -0.110433 7 F px 266 0.109283 10 F pz
# 158 -0.108255 6 F pz 126 0.099207 5 C s
#
# Vector 27 Occ=2.000000D+00 E=-5.723441D-01
# MO Center= -3.2D-01, 1.9D-01, -4.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.206298 7 F py 186 0.158409 7 F py
# 154 0.144596 6 F pz 124 -0.141325 5 C py
# 178 0.141945 7 F py 37 -0.138166 2 O py
# 130 0.119845 5 C s 158 0.111628 6 F pz
# 97 0.110797 4 O s 64 -0.104013 3 C s
#
# Vector 28 Occ=2.000000D+00 E=-5.147724D-01
# MO Center= -9.4D-01, -1.5D-01, 8.5D-03, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.151176 2 O pz 93 -0.145378 4 O s
# 130 -0.143582 5 C s 97 -0.142010 4 O s
# 67 0.137612 3 C pz 240 -0.137688 9 F py
# 42 0.128726 2 O pz 95 -0.125722 4 O py
# 244 -0.118382 9 F py 64 0.114500 3 C s
#
# Vector 29 Occ=2.000000D+00 E=-5.110421D-01
# MO Center= -1.7D+00, -2.2D-01, 2.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.171577 2 O px 96 0.155853 4 O pz
# 40 0.148196 2 O px 93 0.143347 4 O s
# 97 0.129825 4 O s 8 -0.124741 1 C py
# 100 0.120460 4 O pz 66 -0.119079 3 C py
# 32 0.117294 2 O px 9 0.112022 1 C pz
#
# Vector 30 Occ=2.000000D+00 E=-5.077893D-01
# MO Center= 5.5D-01, -1.3D-01, 2.0D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.219536 9 F py 130 -0.188528 5 C s
# 244 0.187847 9 F py 297 -0.157360 11 O px
# 236 0.153393 9 F py 97 -0.145503 4 O s
# 300 0.141752 11 O s 296 0.139300 11 O s
# 93 -0.120500 4 O s 153 0.113088 6 F py
#
# Vector 31 Occ=2.000000D+00 E=-4.963896D-01
# MO Center= 1.1D+00, 3.2D-01, 2.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.222334 10 F px 241 0.200541 9 F pz
# 272 0.190610 10 F px 183 0.177684 7 F pz
# 245 0.170088 9 F pz 153 -0.157366 6 F py
# 264 0.155447 10 F px 187 0.149505 7 F pz
# 237 0.140076 9 F pz 157 -0.137029 6 F py
#
# Vector 32 Occ=2.000000D+00 E=-4.845310D-01
# MO Center= -7.3D-01, 3.6D-02, -2.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.188726 3 C s 181 0.187888 7 F px
# 217 -0.182706 8 C s 185 0.165350 7 F px
# 269 -0.152510 10 F py 152 0.148523 6 F px
# 177 0.131344 7 F px 273 -0.129722 10 F py
# 156 0.128081 6 F px 131 0.122104 5 C px
#
# Vector 33 Occ=2.000000D+00 E=-4.728487D-01
# MO Center= 1.2D+00, 3.9D-02, 6.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 269 -0.279822 10 F py 72 0.267052 3 C s
# 130 -0.264969 5 C s 273 -0.239937 10 F py
# 265 -0.195308 10 F py 240 0.190863 9 F py
# 244 0.164200 9 F py 241 -0.149489 9 F pz
# 236 0.133173 9 F py 245 -0.129450 9 F pz
#
# Vector 34 Occ=2.000000D+00 E=-4.656035D-01
# MO Center= 5.9D-01, 7.5D-01, -9.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.304627 6 F px 156 0.261344 6 F px
# 181 -0.260828 7 F px 185 -0.222838 7 F px
# 148 0.212927 6 F px 177 -0.182076 7 F px
# 183 -0.112718 7 F pz 268 0.101345 10 F px
# 187 -0.097398 7 F pz 272 0.091580 10 F px
#
# Vector 35 Occ=2.000000D+00 E=-4.578222D-01
# MO Center= -3.1D-01, 7.4D-02, -2.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.149092 9 F pz 126 0.137335 5 C s
# 8 0.132671 1 C py 245 0.132712 9 F pz
# 153 0.131757 6 F py 270 0.122061 10 F pz
# 96 0.120071 4 O pz 183 -0.118397 7 F pz
# 157 0.117511 6 F py 65 0.108383 3 C px
#
# Vector 36 Occ=2.000000D+00 E=-4.455198D-01
# MO Center= 1.1D+00, 9.1D-02, 6.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.310539 10 F px 272 0.279597 10 F px
# 241 -0.258464 9 F pz 245 -0.228835 9 F pz
# 264 0.217322 10 F px 237 -0.179977 9 F pz
# 72 -0.172757 3 C s 130 0.163821 5 C s
# 181 0.089681 7 F px 154 -0.086864 6 F pz
#
# Vector 37 Occ=2.000000D+00 E=-4.411241D-01
# MO Center= 5.7D-01, 8.8D-01, -9.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.310953 7 F pz 153 0.296073 6 F py
# 187 0.278003 7 F pz 157 0.262813 6 F py
# 179 0.217440 7 F pz 149 0.206624 6 F py
# 152 0.108455 6 F px 182 0.105736 7 F py
# 156 0.100417 6 F px 186 0.080992 7 F py
#
# Vector 38 Occ=2.000000D+00 E=-4.229744D-01
# MO Center= -1.3D+00, -5.4D-02, 2.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 -0.152148 4 O pz 67 -0.147127 3 C pz
# 95 0.145600 4 O py 9 0.139385 1 C pz
# 341 0.131533 14 H s 100 -0.125799 4 O pz
# 99 0.122979 4 O py 66 0.111655 3 C py
# 268 -0.104710 10 F px 92 -0.103034 4 O pz
#
# Vector 39 Occ=2.000000D+00 E=-4.182379D-01
# MO Center= 4.5D-01, -4.9D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 297 0.204927 11 O px 240 0.178869 9 F py
# 300 -0.173761 11 O s 301 0.165248 11 O px
# 181 -0.163218 7 F px 244 0.161125 9 F py
# 185 -0.144846 7 F px 293 0.142662 11 O px
# 298 0.135401 11 O py 72 -0.129257 3 C s
#
# Vector 40 Occ=2.000000D+00 E=-4.056890D-01
# MO Center= 1.6D-01, -1.1D-01, 1.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -0.235492 5 C s 72 0.216821 3 C s
# 213 -0.183690 8 C s 269 0.151716 10 F py
# 298 0.150302 11 O py 240 0.143565 9 F py
# 273 0.139334 10 F py 244 0.138145 9 F py
# 302 0.126874 11 O py 211 -0.110449 8 C py
#
# Vector 41 Occ=2.000000D+00 E=-3.887480D-01
# MO Center= -1.9D+00, -5.6D-01, -4.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.185052 2 O s 38 -0.166052 2 O pz
# 36 0.152611 2 O px 321 -0.149442 12 H s
# 42 -0.144263 2 O pz 40 0.135923 2 O px
# 9 0.135240 1 C pz 35 0.124305 2 O s
# 37 -0.124646 2 O py 8 0.114580 1 C py
#
# Vector 42 Occ=2.000000D+00 E=-3.633003D-01
# MO Center= 1.0D+00, -1.3D+00, 6.4D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.378493 11 O pz 303 0.347595 11 O pz
# 295 0.259670 11 O pz 130 0.182820 5 C s
# 297 -0.151290 11 O px 301 -0.144764 11 O px
# 269 0.142128 10 F py 273 0.133357 10 F py
# 217 -0.132394 8 C s 293 -0.104191 11 O px
#
# Vector 43 Occ=2.000000D+00 E=-3.409927D-01
# MO Center= -1.9D+00, -2.3D-01, -1.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.241429 2 O pz 42 0.226332 2 O pz
# 37 -0.205882 2 O py 41 -0.191316 2 O py
# 96 -0.185730 4 O pz 34 0.165241 2 O pz
# 100 -0.159294 4 O pz 33 -0.140696 2 O py
# 92 -0.127009 4 O pz 95 0.121153 4 O py
#
# Vector 44 Occ=2.000000D+00 E=-3.226712D-01
# MO Center= -1.4D+00, 7.2D-01, 3.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.305561 4 O px 98 0.275469 4 O px
# 130 -0.272724 5 C s 95 0.231157 4 O py
# 72 0.223686 3 C s 90 0.211891 4 O px
# 99 0.209390 4 O py 91 0.161291 4 O py
# 73 0.146870 3 C px 68 -0.125630 3 C s
#
# Vector 45 Occ=0.000000D+00 E=-6.813384D-02
# MO Center= -9.4D-01, 4.2D-01, -3.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.450975 3 C s 213 0.350012 8 C s
# 71 -0.332744 3 C pz 70 0.273268 3 C py
# 67 -0.255155 3 C pz 100 0.217568 4 O pz
# 66 0.196166 3 C py 96 0.188235 4 O pz
# 69 -0.173314 3 C px 99 -0.170123 4 O py
#
# Vector 46 Occ=0.000000D+00 E=-1.780035D-02
# MO Center= 1.1D+00, -2.2D+00, 8.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.632433 5 C s 72 -1.879618 3 C s
# 353 -1.440019 15 H s 14 1.196867 1 C s
# 73 -0.984561 3 C px 219 -0.691576 8 C py
# 343 -0.683366 14 H s 133 0.630324 5 C pz
# 352 -0.538105 15 H s 323 -0.526085 12 H s
#
# Vector 47 Occ=0.000000D+00 E=-8.879848D-03
# MO Center= -3.0D+00, -1.2D+00, -1.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.746138 1 C s 130 1.646656 5 C s
# 72 -1.348261 3 C s 323 -1.308178 12 H s
# 333 -1.303993 13 H s 343 -1.145417 14 H s
# 10 0.887056 1 C s 217 -0.846122 8 C s
# 43 -0.719087 2 O s 73 -0.621050 3 C px
#
# Vector 48 Occ=0.000000D+00 E= 1.170902D-02
# MO Center= 2.3D-01, -1.6D-01, -1.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.233240 5 C s 217 -2.315311 8 C s
# 323 -1.183214 12 H s 73 -0.800826 3 C px
# 133 0.756117 5 C pz 218 0.727244 8 C px
# 220 0.653038 8 C pz 15 -0.626917 1 C px
# 353 0.492262 15 H s 16 -0.473238 1 C py
#
# Vector 49 Occ=0.000000D+00 E= 2.126800D-02
# MO Center= -2.0D+00, 1.3D-01, -6.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.355548 8 C s 130 -4.660545 5 C s
# 14 2.394639 1 C s 133 -1.830897 5 C pz
# 15 1.133013 1 C px 323 -1.126367 12 H s
# 333 1.018650 13 H s 132 1.011495 5 C py
# 74 0.791220 3 C py 75 0.743687 3 C pz
#
# Vector 50 Occ=0.000000D+00 E= 2.840832D-02
# MO Center= -2.8D+00, -1.6D+00, -3.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.752115 5 C s 323 -3.972887 12 H s
# 343 2.745275 14 H s 72 -2.213700 3 C s
# 14 -1.807549 1 C s 73 -1.758723 3 C px
# 333 1.496406 13 H s 16 -1.457131 1 C py
# 17 -1.356494 1 C pz 217 -1.304968 8 C s
#
# Vector 51 Occ=0.000000D+00 E= 3.206909D-02
# MO Center= -3.3D+00, -7.5D-01, 3.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 333 3.247428 13 H s 72 2.932617 3 C s
# 343 -2.410415 14 H s 217 -2.349889 8 C s
# 14 -1.263774 1 C s 218 0.995323 8 C px
# 16 -0.911328 1 C py 73 0.858849 3 C px
# 74 -0.786925 3 C py 323 -0.642299 12 H s
#
# Vector 52 Occ=0.000000D+00 E= 4.280847D-02
# MO Center= 6.3D-01, 6.1D-02, -6.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.385510 3 C s 130 -6.321800 5 C s
# 73 2.368645 3 C px 131 1.694706 5 C px
# 126 1.543912 5 C s 133 -1.476566 5 C pz
# 343 1.109875 14 H s 218 0.905965 8 C px
# 217 0.876403 8 C s 246 -0.813703 9 F s
#
# Vector 53 Occ=0.000000D+00 E= 6.008255D-02
# MO Center= 1.4D+00, -7.0D-01, 8.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.384273 5 C s 217 -10.411118 8 C s
# 220 3.797785 8 C pz 218 3.734314 8 C px
# 72 3.615847 3 C s 133 2.354895 5 C pz
# 132 -2.098860 5 C py 219 -1.833332 8 C py
# 353 -1.784449 15 H s 131 1.617194 5 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.067663D-02
# MO Center= 2.7D-01, 3.4D-01, -6.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 4.366806 8 C s 72 -2.326005 3 C s
# 218 -2.201618 8 C px 73 -1.756123 3 C px
# 133 -1.715491 5 C pz 333 -1.708370 13 H s
# 132 1.488138 5 C py 43 1.378698 2 O s
# 220 1.009766 8 C pz 15 -0.974758 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 7.800722D-02
# MO Center= -1.8D+00, 2.7D-01, -4.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.347119 5 C s 72 -5.887190 3 C s
# 73 -3.517653 3 C px 343 -3.072915 14 H s
# 133 2.230191 5 C pz 17 1.864828 1 C pz
# 333 1.825682 13 H s 16 -1.657776 1 C py
# 101 -1.581109 4 O s 131 -1.263542 5 C px
#
# Vector 56 Occ=0.000000D+00 E= 8.382748D-02
# MO Center= -3.0D-01, -1.3D-01, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.453646 5 C s 73 -3.990887 3 C px
# 132 3.468405 5 C py 74 -3.443840 3 C py
# 14 -3.133718 1 C s 219 -2.618194 8 C py
# 133 2.557645 5 C pz 16 -2.095755 1 C py
# 323 -1.811983 12 H s 75 -1.777960 3 C pz
#
# Vector 57 Occ=0.000000D+00 E= 8.730388D-02
# MO Center= -1.1D+00, -3.6D-01, 6.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.580857 5 C s 72 -6.374170 3 C s
# 131 -4.114567 5 C px 333 -4.094691 13 H s
# 73 -3.744549 3 C px 75 2.451419 3 C pz
# 101 -2.225571 4 O s 16 1.900738 1 C py
# 218 1.819988 8 C px 323 1.637236 12 H s
#
# Vector 58 Occ=0.000000D+00 E= 9.106930D-02
# MO Center= 1.1D+00, -1.4D+00, 4.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.429923 8 C s 130 -5.438476 5 C s
# 14 3.250475 1 C s 304 -2.620220 11 O s
# 353 -2.546184 15 H s 213 2.361116 8 C s
# 72 1.903649 3 C s 220 -1.339397 8 C pz
# 343 -1.262934 14 H s 246 -1.141939 9 F s
#
# Vector 59 Occ=0.000000D+00 E= 9.723249D-02
# MO Center= 4.3D-02, -1.9D-02, -1.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 17.189002 5 C s 72 -9.842733 3 C s
# 217 -6.000264 8 C s 73 -3.713898 3 C px
# 132 -3.374640 5 C py 220 3.206484 8 C pz
# 219 -2.359031 8 C py 343 -1.764986 14 H s
# 74 1.627771 3 C py 17 1.542785 1 C pz
#
# Vector 60 Occ=0.000000D+00 E= 1.036054D-01
# MO Center= 5.3D-01, -5.3D-01, 7.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 219 4.989992 8 C py 130 -4.271728 5 C s
# 72 -4.190911 3 C s 131 -3.403154 5 C px
# 217 2.725609 8 C s 353 2.459887 15 H s
# 304 2.427415 11 O s 133 -1.984893 5 C pz
# 343 1.880303 14 H s 74 1.734058 3 C py
#
# Vector 61 Occ=0.000000D+00 E= 1.076368D-01
# MO Center= -2.0D+00, -5.4D-01, -4.9D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.678326 5 C s 72 -9.376236 3 C s
# 14 8.216769 1 C s 73 -4.586832 3 C px
# 131 -4.609319 5 C px 323 -4.042152 12 H s
# 333 -2.536541 13 H s 43 -2.279462 2 O s
# 133 2.230595 5 C pz 343 -1.911700 14 H s
#
# Vector 62 Occ=0.000000D+00 E= 1.134457D-01
# MO Center= -1.6D+00, -5.6D-01, -6.7D-02, r^2= 2.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.332746 1 C s 217 -5.955341 8 C s
# 343 -3.689957 14 H s 304 2.726707 11 O s
# 133 -2.428408 5 C pz 333 -2.154663 13 H s
# 43 -2.077913 2 O s 75 1.852998 3 C pz
# 131 1.818641 5 C px 73 -1.756584 3 C px
#
# Vector 63 Occ=0.000000D+00 E= 1.189904D-01
# MO Center= -5.3D-01, -2.0D-01, 3.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 35.016562 5 C s 72 -20.723437 3 C s
# 217 -16.471373 8 C s 133 5.417588 5 C pz
# 14 3.643621 1 C s 218 3.271978 8 C px
# 132 -3.153103 5 C py 131 -2.945051 5 C px
# 220 2.696892 8 C pz 73 -2.419067 3 C px
#
# Vector 64 Occ=0.000000D+00 E= 1.280175D-01
# MO Center= -2.4D+00, -3.4D-01, -1.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 5.924677 12 H s 17 4.384608 1 C pz
# 343 -4.244710 14 H s 72 4.192465 3 C s
# 130 -4.193637 5 C s 74 -3.759118 3 C py
# 16 2.732210 1 C py 43 -2.050645 2 O s
# 75 -1.983850 3 C pz 219 1.980755 8 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.360571D-01
# MO Center= -6.1D-01, -7.7D-01, -2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 22.247512 8 C s 130 -14.879874 5 C s
# 72 -10.946496 3 C s 131 -5.660485 5 C px
# 132 3.881023 5 C py 133 -3.678535 5 C pz
# 14 3.624988 1 C s 220 -3.123849 8 C pz
# 213 2.895462 8 C s 323 2.764245 12 H s
#
# Vector 66 Occ=0.000000D+00 E= 1.400235D-01
# MO Center= -1.5D+00, 1.2D-01, -5.5D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 8.629428 5 C px 72 7.255002 3 C s
# 217 -6.343069 8 C s 333 -5.265414 13 H s
# 75 -4.917239 3 C pz 323 3.852972 12 H s
# 16 3.554135 1 C py 133 3.192132 5 C pz
# 74 2.984680 3 C py 132 -2.759533 5 C py
#
# Vector 67 Occ=0.000000D+00 E= 1.515962D-01
# MO Center= -2.2D+00, -6.7D-01, -2.0D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 26.405255 5 C s 72 -19.291270 3 C s
# 73 -15.794593 3 C px 14 -11.122575 1 C s
# 131 -6.985299 5 C px 74 -5.929799 3 C py
# 217 4.645680 8 C s 323 -3.700500 12 H s
# 15 -3.556120 1 C px 16 -3.398643 1 C py
#
# Vector 68 Occ=0.000000D+00 E= 1.583926D-01
# MO Center= -5.0D-01, 1.3D-01, -8.1D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 31.630332 8 C s 72 -25.102991 3 C s
# 130 -11.875898 5 C s 131 -7.936509 5 C px
# 14 6.522770 1 C s 218 -6.367652 8 C px
# 73 -5.270653 3 C px 220 -5.002349 8 C pz
# 132 4.604309 5 C py 133 -4.188869 5 C pz
#
# Vector 69 Occ=0.000000D+00 E= 1.648141D-01
# MO Center= -3.7D-01, -2.1D-01, 3.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -15.064684 8 C s 72 13.911730 3 C s
# 73 9.901412 3 C px 131 6.004189 5 C px
# 219 -5.899718 8 C py 14 5.309125 1 C s
# 218 4.006051 8 C px 220 3.289826 8 C pz
# 133 2.916367 5 C pz 16 2.679004 1 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.716508D-01
# MO Center= -1.5D+00, -4.5D-01, 3.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.894280 8 C s 72 -4.419749 3 C s
# 131 -3.992585 5 C px 130 -3.676371 5 C s
# 133 -2.970533 5 C pz 343 2.666050 14 H s
# 219 2.613419 8 C py 75 2.435549 3 C pz
# 342 -1.798102 14 H s 17 -1.768769 1 C pz
#
# Vector 71 Occ=0.000000D+00 E= 1.744852D-01
# MO Center= -5.3D-01, -3.5D-01, 9.2D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 37.271224 5 C s 72 -23.173479 3 C s
# 73 -14.580799 3 C px 14 -10.255306 1 C s
# 131 -8.752837 5 C px 74 -5.992747 3 C py
# 133 4.366124 5 C pz 75 3.330922 3 C pz
# 126 2.478727 5 C s 15 -2.352207 1 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.884135D-01
# MO Center= -1.2D+00, -9.6D-01, -4.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 41.737559 5 C s 72 -25.197961 3 C s
# 73 -14.003850 3 C px 217 -7.654424 8 C s
# 131 -6.762666 5 C px 14 -5.045913 1 C s
# 75 3.683592 3 C pz 133 3.267911 5 C pz
# 16 -2.796182 1 C py 15 -2.776497 1 C px
#
# Vector 73 Occ=0.000000D+00 E= 1.925052D-01
# MO Center= 2.2D-01, 2.3D-01, 3.1D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 31.375337 5 C s 217 -14.901883 8 C s
# 73 -11.219973 3 C px 72 -7.126241 3 C s
# 14 -6.462756 1 C s 74 -4.925138 3 C py
# 133 4.898842 5 C pz 218 3.526812 8 C px
# 219 -3.403489 8 C py 213 2.469754 8 C s
#
# Vector 74 Occ=0.000000D+00 E= 1.954043D-01
# MO Center= -6.5D-01, -2.9D-02, -2.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.619748 5 C s 73 -13.772239 3 C px
# 72 -11.994395 3 C s 74 -5.161363 3 C py
# 14 -4.383314 1 C s 133 4.001296 5 C pz
# 10 3.663002 1 C s 43 -3.458192 2 O s
# 68 3.338484 3 C s 131 -3.111191 5 C px
#
# Vector 75 Occ=0.000000D+00 E= 2.111103D-01
# MO Center= 4.2D-02, 1.5D-01, -9.1D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -33.342292 5 C s 72 30.491324 3 C s
# 73 11.324575 3 C px 131 7.017380 5 C px
# 75 -3.416690 3 C pz 126 2.921830 5 C s
# 323 2.484971 12 H s 133 -2.386852 5 C pz
# 17 2.009288 1 C pz 16 1.998395 1 C py
#
# Vector 76 Occ=0.000000D+00 E= 2.185345D-01
# MO Center= 4.6D-01, 1.8D-02, 6.7D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 30.270243 5 C s 217 -16.357050 8 C s
# 72 -7.863790 3 C s 133 5.962912 5 C pz
# 14 -5.288031 1 C s 73 -4.401163 3 C px
# 68 -3.991816 3 C s 74 -2.968616 3 C py
# 218 2.486005 8 C px 132 -2.451464 5 C py
#
# Vector 77 Occ=0.000000D+00 E= 2.264793D-01
# MO Center= -7.2D-01, -2.1D-01, 4.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 27.479387 5 C s 217 -14.378838 8 C s
# 72 -12.084176 3 C s 14 -8.329249 1 C s
# 73 -4.985724 3 C px 133 4.483744 5 C pz
# 333 2.775276 13 H s 10 -2.598098 1 C s
# 68 -2.597280 3 C s 101 2.550035 4 O s
#
# Vector 78 Occ=0.000000D+00 E= 2.344914D-01
# MO Center= -7.0D-03, -5.1D-01, 2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.613419 3 C s 130 -16.442066 5 C s
# 131 4.800704 5 C px 73 3.176659 3 C px
# 68 2.965697 3 C s 43 -2.562059 2 O s
# 75 -2.240441 3 C pz 14 -2.171152 1 C s
# 343 -1.619754 14 H s 46 -1.531691 2 O pz
#
# Vector 79 Occ=0.000000D+00 E= 2.467502D-01
# MO Center= -7.3D-01, -3.7D-01, -7.6D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.208557 3 C s 130 -14.136256 5 C s
# 14 -7.200753 1 C s 73 4.564903 3 C px
# 131 3.667263 5 C px 217 -2.850883 8 C s
# 133 -2.764075 5 C pz 10 -2.681483 1 C s
# 343 2.575338 14 H s 45 -2.283948 2 O py
#
# Vector 80 Occ=0.000000D+00 E= 2.534371D-01
# MO Center= 3.1D-01, 1.0D-01, -8.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 14.829954 8 C s 126 7.813245 5 C s
# 14 -7.721398 1 C s 72 -6.282613 3 C s
# 73 -6.020762 3 C px 131 -4.279633 5 C px
# 220 -3.166635 8 C pz 218 -2.639968 8 C px
# 188 -2.571063 7 F s 159 -2.452686 6 F s
#
# Vector 81 Occ=0.000000D+00 E= 2.664842D-01
# MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.255446 1 C s 217 -5.538810 8 C s
# 72 5.018480 3 C s 126 4.690499 5 C s
# 130 -4.519104 5 C s 10 4.456929 1 C s
# 73 4.103254 3 C px 131 4.052488 5 C px
# 68 -3.201979 3 C s 74 2.688380 3 C py
#
# Vector 82 Occ=0.000000D+00 E= 2.703066D-01
# MO Center= 1.9D-01, -6.7D-01, 1.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 17.126712 8 C s 72 -13.332259 3 C s
# 130 -10.437113 5 C s 213 -6.748636 8 C s
# 14 5.997361 1 C s 73 -5.309574 3 C px
# 131 -4.465208 5 C px 218 -4.276728 8 C px
# 133 -4.241403 5 C pz 220 -3.858864 8 C pz
#
# Vector 83 Occ=0.000000D+00 E= 2.760821D-01
# MO Center= -3.0D-01, 1.0D-01, -4.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -6.084107 5 C s 43 5.786158 2 O s
# 10 -4.359070 1 C s 126 3.696677 5 C s
# 217 3.689712 8 C s 14 -3.026616 1 C s
# 131 2.568354 5 C px 44 -2.387998 2 O px
# 323 2.236518 12 H s 75 -2.202230 3 C pz
#
# Vector 84 Occ=0.000000D+00 E= 2.852423D-01
# MO Center= 2.0D-01, -1.9D-01, 5.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.004988 3 C s 130 -11.412686 5 C s
# 14 5.610353 1 C s 131 5.571778 5 C px
# 73 4.430156 3 C px 43 -4.374306 2 O s
# 217 -4.374805 8 C s 10 3.712224 1 C s
# 219 -2.728191 8 C py 101 2.680699 4 O s
#
# Vector 85 Occ=0.000000D+00 E= 2.961877D-01
# MO Center= -3.9D-01, 2.0D-01, 2.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 50.813207 5 C s 72 -42.417917 3 C s
# 73 -20.520935 3 C px 131 -10.277914 5 C px
# 213 7.821070 8 C s 75 5.154833 3 C pz
# 133 4.720151 5 C pz 304 -4.043122 11 O s
# 132 -3.083273 5 C py 68 -3.045115 3 C s
#
# Vector 86 Occ=0.000000D+00 E= 2.993213D-01
# MO Center= -1.3D+00, 9.6D-01, 1.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.147843 8 C s 130 -9.249282 5 C s
# 72 -4.564481 3 C s 74 -3.960981 3 C py
# 101 3.775974 4 O s 132 3.646403 5 C py
# 218 -3.135104 8 C px 133 -2.822475 5 C pz
# 10 2.728038 1 C s 220 -2.400177 8 C pz
#
# Vector 87 Occ=0.000000D+00 E= 3.112979D-01
# MO Center= -4.4D-01, 1.8D-01, 5.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.003650 3 C s 130 -12.692566 5 C s
# 213 -6.251056 8 C s 101 -4.523057 4 O s
# 73 4.126612 3 C px 75 3.825145 3 C pz
# 14 3.461897 1 C s 246 2.908508 9 F s
# 133 -2.697157 5 C pz 343 -2.628292 14 H s
#
# Vector 88 Occ=0.000000D+00 E= 3.185107D-01
# MO Center= 2.4D-01, -6.3D-02, -2.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.893932 3 C s 14 -7.911904 1 C s
# 217 -7.759012 8 C s 43 -5.053040 2 O s
# 74 -4.730925 3 C py 131 3.143877 5 C px
# 15 -3.033861 1 C px 68 2.941772 3 C s
# 220 2.891789 8 C pz 219 -2.811342 8 C py
#
# Vector 89 Occ=0.000000D+00 E= 3.209764D-01
# MO Center= 3.0D-01, 4.2D-02, 4.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.701654 3 C s 14 -5.118567 1 C s
# 130 4.490380 5 C s 217 -3.746650 8 C s
# 74 -2.622123 3 C py 133 2.528787 5 C pz
# 218 2.359121 8 C px 16 -2.057817 1 C py
# 323 -2.001190 12 H s 304 -1.896473 11 O s
#
# Vector 90 Occ=0.000000D+00 E= 3.232619D-01
# MO Center= 3.0D-01, -3.3D-01, 3.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.628816 1 C s 72 -8.381098 3 C s
# 304 7.513042 11 O s 130 4.684370 5 C s
# 131 -4.202273 5 C px 219 3.785864 8 C py
# 10 3.599587 1 C s 213 -3.209759 8 C s
# 68 -3.129977 3 C s 352 -3.075791 15 H s
#
# Vector 91 Occ=0.000000D+00 E= 3.307342D-01
# MO Center= 2.4D-01, -2.0D-01, -4.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.828607 5 C s 304 -6.946245 11 O s
# 132 -4.123262 5 C py 14 4.078856 1 C s
# 72 -3.338563 3 C s 213 3.296509 8 C s
# 101 -2.831367 4 O s 159 -2.504422 6 F s
# 133 2.341285 5 C pz 352 2.107026 15 H s
#
# Vector 92 Occ=0.000000D+00 E= 3.392982D-01
# MO Center= 5.2D-01, -4.0D-01, 3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.174550 5 C s 72 -14.252837 3 C s
# 73 -7.638725 3 C px 217 -5.558167 8 C s
# 246 -3.654032 9 F s 304 3.422220 11 O s
# 218 3.377524 8 C px 10 -3.217438 1 C s
# 131 -3.133733 5 C px 14 -2.964362 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 3.451215D-01
# MO Center= -3.0D-01, -6.3D-02, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.395880 3 C s 43 -5.574533 2 O s
# 73 -2.950016 3 C px 44 2.404186 2 O px
# 74 -2.376704 3 C py 101 -2.227086 4 O s
# 10 2.170159 1 C s 131 2.142707 5 C px
# 126 -1.797061 5 C s 213 1.734971 8 C s
#
# Vector 94 Occ=0.000000D+00 E= 3.530095D-01
# MO Center= 4.5D-01, 7.2D-01, -4.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.694126 3 C s 217 -6.058071 8 C s
# 43 -5.433368 2 O s 130 -5.267384 5 C s
# 131 4.915410 5 C px 73 4.735709 3 C px
# 133 4.528881 5 C pz 75 -3.761747 3 C pz
# 213 -2.689511 8 C s 68 2.167640 3 C s
#
# Vector 95 Occ=0.000000D+00 E= 3.539277D-01
# MO Center= 3.9D-01, 4.9D-01, -6.3D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.575490 5 C s 72 -10.733647 3 C s
# 73 -5.578774 3 C px 126 -5.051427 5 C s
# 213 3.248155 8 C s 246 -2.943788 9 F s
# 304 -2.810652 11 O s 10 2.362971 1 C s
# 44 2.258391 2 O px 14 2.203978 1 C s
#
# Vector 96 Occ=0.000000D+00 E= 3.660635D-01
# MO Center= 7.0D-01, 8.1D-02, 3.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.266316 3 C s 131 5.887055 5 C px
# 217 -5.639472 8 C s 126 -4.684379 5 C s
# 130 4.682116 5 C s 68 3.767856 3 C s
# 132 -3.711052 5 C py 73 3.611995 3 C px
# 220 3.377348 8 C pz 44 -3.004975 2 O px
#
# Vector 97 Occ=0.000000D+00 E= 3.697253D-01
# MO Center= 4.5D-01, 4.0D-01, 2.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.364036 5 C s 217 -10.971069 8 C s
# 73 -10.417294 3 C px 14 -7.705828 1 C s
# 74 -5.308781 3 C py 304 5.122843 11 O s
# 219 3.910548 8 C py 43 -3.016120 2 O s
# 132 -2.405492 5 C py 68 2.355064 3 C s
#
# Vector 98 Occ=0.000000D+00 E= 3.802918D-01
# MO Center= 1.4D-01, 3.2D-01, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.869527 5 C s 73 -7.467296 3 C px
# 72 -6.795322 3 C s 74 -5.216351 3 C py
# 133 5.086242 5 C pz 132 5.018600 5 C py
# 213 3.930532 8 C s 217 3.777920 8 C s
# 219 -3.105358 8 C py 75 -2.558276 3 C pz
#
# Vector 99 Occ=0.000000D+00 E= 3.907678D-01
# MO Center= 5.7D-01, -3.5D-01, 1.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 30.157416 8 C s 72 -14.445100 3 C s
# 304 -12.315198 11 O s 131 -8.243656 5 C px
# 130 -8.076815 5 C s 73 -6.909368 3 C px
# 352 5.937386 15 H s 14 -5.624018 1 C s
# 132 4.919024 5 C py 220 -4.903372 8 C pz
#
# Vector 100 Occ=0.000000D+00 E= 4.050196D-01
# MO Center= 3.9D-01, 7.2D-01, -4.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 52.064059 5 C s 217 -26.187767 8 C s
# 72 -17.649062 3 C s 131 -7.123152 5 C px
# 73 -6.782312 3 C px 218 5.403763 8 C px
# 133 5.373330 5 C pz 74 -5.216285 3 C py
# 75 4.043286 3 C pz 188 -3.810670 7 F s
#
# Vector 101 Occ=0.000000D+00 E= 4.098329D-01
# MO Center= -5.4D-01, 1.6D-01, -3.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -30.174520 5 C s 72 27.914973 3 C s
# 73 10.584777 3 C px 131 7.405456 5 C px
# 159 3.434533 6 F s 75 -3.191672 3 C pz
# 133 -1.992925 5 C pz 102 -1.942676 4 O px
# 16 1.726288 1 C py 275 1.724390 10 F s
#
# Vector 102 Occ=0.000000D+00 E= 4.177336D-01
# MO Center= -3.2D-01, -1.1D-01, 2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.110257 3 C s 217 -19.234287 8 C s
# 130 -10.439193 5 C s 131 9.074942 5 C px
# 73 6.956068 3 C px 304 5.960780 11 O s
# 43 -4.906919 2 O s 126 -3.645745 5 C s
# 218 3.554861 8 C px 188 3.261274 7 F s
#
# Vector 103 Occ=0.000000D+00 E= 4.301695D-01
# MO Center= 2.0D-01, -8.3D-02, -5.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.957563 8 C s 304 7.389050 11 O s
# 131 -4.922897 5 C px 275 -4.612356 10 F s
# 352 -4.231393 15 H s 68 -4.067360 3 C s
# 130 -4.053034 5 C s 246 -3.615610 9 F s
# 73 -3.563737 3 C px 213 3.415913 8 C s
#
# Vector 104 Occ=0.000000D+00 E= 4.333440D-01
# MO Center= 3.2D-01, 2.9D-01, 3.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 19.684423 8 C s 72 -16.103193 3 C s
# 130 -9.486088 5 C s 126 -6.754865 5 C s
# 43 6.039291 2 O s 213 4.955957 8 C s
# 188 4.891010 7 F s 275 -4.170878 10 F s
# 73 -4.080528 3 C px 133 -3.666399 5 C pz
#
# Vector 105 Occ=0.000000D+00 E= 4.443313D-01
# MO Center= -9.3D-01, -5.1D-01, -1.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -5.353141 3 C s 43 4.951120 2 O s
# 352 -3.970246 15 H s 217 3.835459 8 C s
# 126 -3.715624 5 C s 101 3.430378 4 O s
# 159 3.433725 6 F s 305 3.238045 11 O px
# 130 -3.032668 5 C s 14 2.724502 1 C s
#
# Vector 106 Occ=0.000000D+00 E= 4.497108D-01
# MO Center= -5.8D-01, 2.5D-01, -3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 51.025897 5 C s 72 -42.667315 3 C s
# 73 -19.281640 3 C px 131 -8.255958 5 C px
# 101 6.235652 4 O s 14 -5.234196 1 C s
# 133 5.081851 5 C pz 188 -4.479416 7 F s
# 68 -4.124567 3 C s 44 -4.036598 2 O px
#
# Vector 107 Occ=0.000000D+00 E= 4.709333D-01
# MO Center= -2.0D-01, 8.5D-02, -2.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 44.232240 5 C s 217 -19.315650 8 C s
# 72 -15.628868 3 C s 73 -11.840944 3 C px
# 133 6.439888 5 C pz 126 4.559785 5 C s
# 246 4.167144 9 F s 213 -4.130284 8 C s
# 101 -4.030968 4 O s 218 3.986959 8 C px
#
# Vector 108 Occ=0.000000D+00 E= 4.796223D-01
# MO Center= -7.9D-01, -6.7D-01, -8.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.059556 5 C s 126 7.749190 5 C s
# 217 -7.382470 8 C s 352 -6.554659 15 H s
# 159 -5.494009 6 F s 304 4.637639 11 O s
# 68 -4.248256 3 C s 44 3.899089 2 O px
# 73 3.851898 3 C px 133 3.614970 5 C pz
#
# Vector 109 Occ=0.000000D+00 E= 4.888402D-01
# MO Center= -2.9D-01, -3.7D-01, -9.3D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.726791 5 C s 72 -11.719032 3 C s
# 14 -6.014966 1 C s 73 -5.659278 3 C px
# 213 -5.366590 8 C s 159 -3.961907 6 F s
# 43 3.393200 2 O s 126 -3.289981 5 C s
# 217 -3.085211 8 C s 131 -2.722033 5 C px
#
# Vector 110 Occ=0.000000D+00 E= 5.023659D-01
# MO Center= 1.5D-01, -6.7D-01, 4.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.566275 5 C s 217 -12.250553 8 C s
# 126 8.517114 5 C s 352 -6.931277 15 H s
# 213 -5.400849 8 C s 101 -4.214470 4 O s
# 72 4.069513 3 C s 10 3.790528 1 C s
# 304 3.718721 11 O s 305 3.690982 11 O px
#
# Vector 111 Occ=0.000000D+00 E= 5.152845D-01
# MO Center= -1.5D+00, -4.9D-01, 1.7D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 27.323849 5 C s 72 -13.445426 3 C s
# 68 9.796271 3 C s 73 -9.557011 3 C px
# 14 -6.546195 1 C s 217 -6.168236 8 C s
# 126 -4.755609 5 C s 131 -3.632415 5 C px
# 133 3.640655 5 C pz 74 -3.500263 3 C py
#
# Vector 112 Occ=0.000000D+00 E= 5.214097D-01
# MO Center= -2.1D+00, -4.3D-01, -2.1D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.779224 5 C s 72 -10.001388 3 C s
# 14 -9.237671 1 C s 73 -8.942810 3 C px
# 68 7.025294 3 C s 213 5.869219 8 C s
# 74 -4.296858 3 C py 131 -4.037064 5 C px
# 217 -3.980233 8 C s 126 3.381518 5 C s
#
# Vector 113 Occ=0.000000D+00 E= 5.323874D-01
# MO Center= -2.6D+00, -6.3D-01, -2.9D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.733070 1 C s 130 -5.979631 5 C s
# 213 -5.269527 8 C s 6 -4.541779 1 C s
# 68 -4.078764 3 C s 332 -3.581750 13 H s
# 14 2.766871 1 C s 73 2.629954 3 C px
# 24 -2.549096 1 C dxx 29 -2.481626 1 C dzz
#
# Vector 114 Occ=0.000000D+00 E= 5.499079D-01
# MO Center= -2.7D+00, -8.9D-01, 1.1D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.639221 1 C s 213 -5.465252 8 C s
# 13 3.661332 1 C pz 342 -3.667515 14 H s
# 323 -2.558317 12 H s 127 2.397049 5 C px
# 101 -2.261873 4 O s 72 2.113849 3 C s
# 14 1.954578 1 C s 69 1.956818 3 C px
#
# Vector 115 Occ=0.000000D+00 E= 5.706100D-01
# MO Center= -1.2D+00, -6.9D-01, 1.4D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 13.057042 5 C s 10 -8.515143 1 C s
# 14 -5.495374 1 C s 68 -5.223876 3 C s
# 43 5.058495 2 O s 213 -3.191913 8 C s
# 122 -2.779763 5 C s 322 2.455535 12 H s
# 342 2.342908 14 H s 6 2.252160 1 C s
#
# Vector 116 Occ=0.000000D+00 E= 5.801917D-01
# MO Center= -2.4D+00, -6.7D-01, -2.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.347607 1 C s 14 10.457404 1 C s
# 43 -5.201683 2 O s 332 -4.374187 13 H s
# 73 -3.990004 3 C px 72 -3.964769 3 C s
# 44 3.590387 2 O px 130 3.546446 5 C s
# 6 -3.003977 1 C s 68 2.895878 3 C s
#
# Vector 117 Occ=0.000000D+00 E= 5.952192D-01
# MO Center= -5.6D-01, -4.5D-01, 1.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.308332 5 C s 217 -17.048570 8 C s
# 68 -9.878725 3 C s 14 -6.967428 1 C s
# 10 -6.300138 1 C s 133 4.275234 5 C pz
# 126 -3.976963 5 C s 43 3.416781 2 O s
# 132 -3.272119 5 C py 127 -2.703212 5 C px
#
# Vector 118 Occ=0.000000D+00 E= 5.989370D-01
# MO Center= -8.9D-02, -2.0D-01, 1.2D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.797939 3 C s 130 -10.872617 5 C s
# 68 10.415037 3 C s 14 -7.322802 1 C s
# 127 6.291502 5 C px 126 4.831216 5 C s
# 10 -3.877805 1 C s 131 3.735183 5 C px
# 213 -3.585998 8 C s 73 3.554755 3 C px
#
# Vector 119 Occ=0.000000D+00 E= 6.230690D-01
# MO Center= -5.6D-02, -2.8D-01, -2.3D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.581501 5 C s 126 12.050953 5 C s
# 72 -10.849321 3 C s 68 -10.064632 3 C s
# 217 -6.962742 8 C s 159 -6.263148 6 F s
# 73 -4.327342 3 C px 133 3.909017 5 C pz
# 122 -3.119195 5 C s 128 -2.840845 5 C py
#
# Vector 120 Occ=0.000000D+00 E= 6.339146D-01
# MO Center= -5.1D-01, -1.8D-01, 3.1D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 13.170824 8 C s 72 10.907952 3 C s
# 130 -8.033745 5 C s 10 -5.620041 1 C s
# 69 -4.630438 3 C px 101 -4.523477 4 O s
# 73 4.452005 3 C px 127 -4.395954 5 C px
# 304 -4.288530 11 O s 126 4.192437 5 C s
#
# Vector 121 Occ=0.000000D+00 E= 6.506184D-01
# MO Center= -9.4D-02, 6.6D-02, 3.2D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 15.538357 8 C s 126 -14.007905 5 C s
# 68 9.825880 3 C s 73 -4.369448 3 C px
# 188 4.369807 7 F s 14 -3.844162 1 C s
# 122 3.859789 5 C s 209 -3.590582 8 C s
# 10 -3.437777 1 C s 159 3.303988 6 F s
#
# Vector 122 Occ=0.000000D+00 E= 6.529194D-01
# MO Center= 1.0D+00, 5.4D-01, -2.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 15.322213 5 C s 213 6.526002 8 C s
# 217 5.998428 8 C s 68 5.509577 3 C s
# 188 -5.248940 7 F s 122 -4.576158 5 C s
# 130 -4.357726 5 C s 246 -3.829394 9 F s
# 43 -3.037621 2 O s 275 -3.048362 10 F s
#
# Vector 123 Occ=0.000000D+00 E= 6.712885D-01
# MO Center= -5.2D-01, 3.5D-01, 4.3D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 26.998309 5 C s 72 -21.089648 3 C s
# 213 17.154585 8 C s 68 -14.596432 3 C s
# 73 -8.490530 3 C px 101 6.631943 4 O s
# 131 -5.736040 5 C px 275 -5.462534 10 F s
# 209 -4.250617 8 C s 64 3.464979 3 C s
#
# Vector 124 Occ=0.000000D+00 E= 6.894167D-01
# MO Center= -6.2D-01, 5.2D-01, -6.2D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 25.867229 5 C s 68 -12.336380 3 C s
# 130 -11.175311 5 C s 72 10.057931 3 C s
# 213 -7.276190 8 C s 122 -6.597332 5 C s
# 188 -4.430192 7 F s 73 4.376816 3 C px
# 128 3.669498 5 C py 275 3.614751 10 F s
#
# Vector 125 Occ=0.000000D+00 E= 7.106555D-01
# MO Center= 2.3D-01, -7.6D-01, -2.4D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 30.185472 8 C s 126 -16.126707 5 C s
# 72 -13.536116 3 C s 68 -11.100297 3 C s
# 217 9.877270 8 C s 304 -7.920161 11 O s
# 209 -6.904731 8 C s 43 6.153355 2 O s
# 44 5.724731 2 O px 246 -5.678436 9 F s
#
# Vector 126 Occ=0.000000D+00 E= 7.294521D-01
# MO Center= -6.5D-01, -2.1D-01, -5.3D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.079612 1 C s 213 12.332249 8 C s
# 217 -6.571570 8 C s 68 -6.200994 3 C s
# 275 -5.576592 10 F s 130 5.483510 5 C s
# 44 5.253941 2 O px 43 -4.714135 2 O s
# 6 -4.412363 1 C s 215 4.011716 8 C py
#
# Vector 127 Occ=0.000000D+00 E= 7.487559D-01
# MO Center= -6.1D-01, -2.9D-01, -6.1D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 15.387603 5 C s 10 -12.101837 1 C s
# 43 11.685569 2 O s 68 -11.446031 3 C s
# 130 -6.595373 5 C s 129 -4.323485 5 C pz
# 71 3.918387 3 C pz 304 3.714970 11 O s
# 159 -3.645359 6 F s 122 -3.615538 5 C s
#
# Vector 128 Occ=0.000000D+00 E= 7.755647D-01
# MO Center= -1.3D+00, -8.0D-01, 8.9D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.496264 1 C s 43 -8.530010 2 O s
# 217 7.527608 8 C s 126 6.036196 5 C s
# 304 -4.379191 11 O s 73 -4.203877 3 C px
# 352 4.118994 15 H s 72 -3.690436 3 C s
# 14 -3.543502 1 C s 46 -3.446124 2 O pz
#
# Vector 129 Occ=0.000000D+00 E= 7.877665D-01
# MO Center= -2.4D-01, -6.0D-01, 2.6D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.539902 5 C s 10 -9.457285 1 C s
# 213 7.760229 8 C s 72 -6.847918 3 C s
# 44 -5.400145 2 O px 275 -4.306378 10 F s
# 43 3.694669 2 O s 216 3.627426 8 C pz
# 14 -3.292415 1 C s 159 3.025883 6 F s
#
# Vector 130 Occ=0.000000D+00 E= 7.968967D-01
# MO Center= -5.1D-01, -3.5D-01, -1.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.126378 5 C s 126 9.027119 5 C s
# 72 -8.745028 3 C s 128 -6.614493 5 C py
# 217 -6.452838 8 C s 43 6.240944 2 O s
# 159 -5.956482 6 F s 68 -5.899334 3 C s
# 71 5.113089 3 C pz 70 4.645197 3 C py
#
# Vector 131 Occ=0.000000D+00 E= 8.153708D-01
# MO Center= -1.9D-02, -4.3D-01, -1.9D-03, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.624287 3 C s 130 -11.470027 5 C s
# 126 -11.123683 5 C s 10 6.023229 1 C s
# 68 5.663288 3 C s 43 -5.495876 2 O s
# 14 -4.100050 1 C s 69 4.067287 3 C px
# 188 3.766330 7 F s 131 2.723108 5 C px
#
# Vector 132 Occ=0.000000D+00 E= 8.445127D-01
# MO Center= -2.9D+00, -8.8D-01, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.490639 5 C s 217 -5.554132 8 C s
# 126 -4.165295 5 C s 72 -2.566186 3 C s
# 73 -2.566539 3 C px 213 2.446933 8 C s
# 304 1.790250 11 O s 133 1.613306 5 C pz
# 352 -1.465496 15 H s 101 -1.275577 4 O s
#
# Vector 133 Occ=0.000000D+00 E= 8.476685D-01
# MO Center= -4.8D-01, -4.5D-01, 8.8D-02, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 15.409328 5 C s 68 -11.470243 3 C s
# 130 -10.252166 5 C s 69 -7.878300 3 C px
# 14 6.020510 1 C s 246 5.603131 9 F s
# 44 4.333289 2 O px 127 -4.214555 5 C px
# 214 -4.154623 8 C px 217 3.966157 8 C s
#
# Vector 134 Occ=0.000000D+00 E= 9.036715D-01
# MO Center= 1.2D-01, -3.3D-01, 2.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.824324 5 C s 72 -5.846573 3 C s
# 217 4.469772 8 C s 43 -3.977878 2 O s
# 130 3.841375 5 C s 213 3.798346 8 C s
# 73 -3.320312 3 C px 275 -3.202787 10 F s
# 10 3.124958 1 C s 214 2.590999 8 C px
#
# Vector 135 Occ=0.000000D+00 E= 9.080098D-01
# MO Center= -7.0D-01, -4.8D-01, 3.7D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.679292 5 C s 72 -5.570533 3 C s
# 217 5.428249 8 C s 304 -4.613632 11 O s
# 68 -4.460534 3 C s 97 -3.647455 4 O s
# 69 -3.447065 3 C px 10 3.277843 1 C s
# 73 -2.951783 3 C px 215 -2.726935 8 C py
#
# Vector 136 Occ=0.000000D+00 E= 9.470007D-01
# MO Center= -4.7D-01, -6.3D-01, 3.9D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.135594 8 C s 304 -4.873499 11 O s
# 126 -4.507411 5 C s 68 3.960412 3 C s
# 130 3.524932 5 C s 72 -3.136491 3 C s
# 127 2.757971 5 C px 10 -2.618019 1 C s
# 69 2.570107 3 C px 215 -1.999916 8 C py
#
# Vector 137 Occ=0.000000D+00 E= 9.794376D-01
# MO Center= -8.0D-01, -6.4D-01, -2.5D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 4.217398 11 O s 213 -3.753031 8 C s
# 214 -3.544885 8 C px 39 -2.488857 2 O s
# 127 2.443763 5 C px 246 2.451402 9 F s
# 217 -2.225487 8 C s 68 -1.988710 3 C s
# 215 1.983042 8 C py 64 1.790765 3 C s
#
# Vector 138 Occ=0.000000D+00 E= 1.019362D+00
# MO Center= -2.6D-01, -7.3D-01, 2.7D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.653695 8 C s 130 -5.249399 5 C s
# 72 -5.128701 3 C s 215 -3.736667 8 C py
# 304 -3.647669 11 O s 68 -3.202033 3 C s
# 300 -3.161048 11 O s 126 2.886818 5 C s
# 220 -2.224956 8 C pz 218 -1.896716 8 C px
#
# Vector 139 Occ=0.000000D+00 E= 1.027363D+00
# MO Center= -1.9D+00, -9.0D-01, -5.3D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.074364 3 C s 126 -5.464538 5 C s
# 72 -4.665393 3 C s 217 3.931399 8 C s
# 127 3.222066 5 C px 73 -2.038025 3 C px
# 97 -1.946153 4 O s 39 -1.816511 2 O s
# 13 -1.798010 1 C pz 218 -1.626466 8 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.034901D+00
# MO Center= -8.2D-01, -5.2D-01, 1.1D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.712041 5 C s 68 -5.341160 3 C s
# 304 3.978687 11 O s 128 -3.542712 5 C py
# 130 3.172176 5 C s 275 -3.141625 10 F s
# 101 3.121252 4 O s 215 2.642064 8 C py
# 72 -2.564729 3 C s 216 2.371958 8 C pz
#
# Vector 141 Occ=0.000000D+00 E= 1.046259D+00
# MO Center= -1.3D+00, -6.0D-01, -1.6D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -6.244704 3 C s 43 5.816069 2 O s
# 130 5.434961 5 C s 73 -3.478465 3 C px
# 72 -2.943406 3 C s 214 -2.905065 8 C px
# 213 2.608764 8 C s 14 -2.389497 1 C s
# 97 2.033016 4 O s 246 2.028939 9 F s
#
# Vector 142 Occ=0.000000D+00 E= 1.065221D+00
# MO Center= -1.1D+00, -3.7D-01, 2.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.689895 3 C s 130 -5.349831 5 C s
# 97 3.872543 4 O s 68 -3.570114 3 C s
# 10 -3.098245 1 C s 73 2.616974 3 C px
# 128 2.241117 5 C py 101 2.183528 4 O s
# 188 -1.908761 7 F s 213 -1.916654 8 C s
#
# Vector 143 Occ=0.000000D+00 E= 1.071891D+00
# MO Center= -4.3D-01, -4.1D-01, 3.9D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.984493 5 C s 72 -4.985529 3 C s
# 304 4.816867 11 O s 300 -4.468118 11 O s
# 101 -3.748751 4 O s 217 -3.603067 8 C s
# 73 -2.968267 3 C px 10 2.927729 1 C s
# 69 -2.376892 3 C px 97 -2.387814 4 O s
#
# Vector 144 Occ=0.000000D+00 E= 1.088270D+00
# MO Center= -4.3D-01, -6.5D-01, 1.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.711301 3 C s 217 -5.332079 8 C s
# 300 -5.334251 11 O s 304 4.415721 11 O s
# 43 -3.491490 2 O s 126 3.453498 5 C s
# 101 2.689966 4 O s 130 -2.563821 5 C s
# 131 2.576418 5 C px 39 2.523596 2 O s
#
# Vector 145 Occ=0.000000D+00 E= 1.098363D+00
# MO Center= -7.8D-01, -7.0D-01, 1.9D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.901300 5 C s 72 -9.739645 3 C s
# 68 -8.912662 3 C s 300 -4.149894 11 O s
# 73 -3.886171 3 C px 39 3.523200 2 O s
# 213 3.161899 8 C s 101 3.020050 4 O s
# 64 2.770922 3 C s 126 2.684514 5 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.102432D+00
# MO Center= -1.4D+00, 5.6D-01, 3.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.438825 3 C s 130 -6.444692 5 C s
# 73 4.982045 3 C px 217 -3.664038 8 C s
# 213 3.530018 8 C s 131 3.500789 5 C px
# 68 2.416481 3 C s 126 -2.413627 5 C s
# 74 2.213424 3 C py 39 2.116675 2 O s
#
# Vector 147 Occ=0.000000D+00 E= 1.118166D+00
# MO Center= -1.4D+00, -1.3D-01, 2.0D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.187102 8 C s 72 -7.541094 3 C s
# 130 -5.928348 5 C s 101 5.019866 4 O s
# 300 4.637768 11 O s 39 -3.911833 2 O s
# 304 -3.735364 11 O s 68 -3.306704 3 C s
# 43 2.928779 2 O s 131 -2.195356 5 C px
#
# Vector 148 Occ=0.000000D+00 E= 1.129951D+00
# MO Center= -8.8D-01, -3.4D-01, 5.3D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.092889 3 C s 126 -8.672177 5 C s
# 130 -6.213752 5 C s 97 -3.974037 4 O s
# 127 3.664506 5 C px 73 3.266338 3 C px
# 69 2.977216 3 C px 72 2.814942 3 C s
# 39 2.720754 2 O s 129 -2.640668 5 C pz
#
# Vector 149 Occ=0.000000D+00 E= 1.142865D+00
# MO Center= -7.3D-01, -3.0D-01, 1.8D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.345400 8 C s 300 -5.765164 11 O s
# 126 -4.651568 5 C s 130 -4.470121 5 C s
# 68 3.948761 3 C s 215 -3.801138 8 C py
# 39 2.981516 2 O s 217 2.976467 8 C s
# 10 -2.769482 1 C s 97 -2.237460 4 O s
#
# Vector 150 Occ=0.000000D+00 E= 1.145634D+00
# MO Center= -1.2D+00, -2.1D-01, 7.9D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -9.436152 5 C s 126 8.621720 5 C s
# 300 -6.766470 11 O s 68 -6.432910 3 C s
# 10 5.325001 1 C s 39 -4.973277 2 O s
# 217 4.703655 8 C s 97 -4.283258 4 O s
# 73 3.819333 3 C px 44 3.346700 2 O px
#
# Vector 151 Occ=0.000000D+00 E= 1.161871D+00
# MO Center= -4.7D-01, -2.1D-01, 9.5D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.295513 5 C s 72 -10.817902 3 C s
# 68 7.064855 3 C s 126 -6.727841 5 C s
# 73 -6.392857 3 C px 213 6.055363 8 C s
# 129 -4.272172 5 C pz 131 -3.528825 5 C px
# 10 -2.902225 1 C s 14 -2.875757 1 C s
#
# Vector 152 Occ=0.000000D+00 E= 1.177536D+00
# MO Center= -1.1D+00, -3.4D-01, -2.9D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.077716 3 C s 130 -9.692878 5 C s
# 217 -9.483143 8 C s 73 7.739573 3 C px
# 126 5.836740 5 C s 39 5.348932 2 O s
# 131 4.844190 5 C px 101 -4.011569 4 O s
# 68 -3.328483 3 C s 43 -2.594432 2 O s
#
# Vector 153 Occ=0.000000D+00 E= 1.221722D+00
# MO Center= -1.6D+00, -3.2D-01, -1.6D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.433718 8 C s 69 -4.488131 3 C px
# 97 -4.038010 4 O s 213 3.997051 8 C s
# 43 -3.338586 2 O s 72 -3.307626 3 C s
# 127 -3.249310 5 C px 14 3.097796 1 C s
# 68 2.939128 3 C s 304 -2.362197 11 O s
#
# Vector 154 Occ=0.000000D+00 E= 1.233236D+00
# MO Center= -1.1D+00, -3.0D-01, -2.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.384364 5 C s 10 -7.091497 1 C s
# 39 4.945433 2 O s 43 4.805160 2 O s
# 11 -4.208841 1 C px 14 -3.631806 1 C s
# 129 2.799888 5 C pz 128 -2.772037 5 C py
# 127 -2.712733 5 C px 217 -2.429946 8 C s
#
# Vector 155 Occ=0.000000D+00 E= 1.240033D+00
# MO Center= -1.7D-01, -1.2D-02, 5.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.795148 3 C s 217 -5.400308 8 C s
# 97 5.141881 4 O s 213 -4.795647 8 C s
# 126 4.585224 5 C s 216 4.378035 8 C pz
# 300 -3.091358 11 O s 215 -3.042505 8 C py
# 128 -2.798745 5 C py 130 2.791222 5 C s
#
# Vector 156 Occ=0.000000D+00 E= 1.268202D+00
# MO Center= 7.7D-01, -1.6D-01, 6.7D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.887889 3 C s 130 -3.620043 5 C s
# 217 -3.129701 8 C s 275 2.646583 10 F s
# 246 -2.423299 9 F s 131 2.302466 5 C px
# 129 -2.279885 5 C pz 73 2.080786 3 C px
# 39 -1.885575 2 O s 300 -1.840657 11 O s
#
# Vector 157 Occ=0.000000D+00 E= 1.271458D+00
# MO Center= -9.6D-01, -4.5D-01, -1.5D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.256025 1 C s 126 -13.351650 5 C s
# 213 7.845399 8 C s 43 -6.916531 2 O s
# 14 6.418640 1 C s 130 -5.394751 5 C s
# 11 5.038481 1 C px 39 -4.828578 2 O s
# 300 -4.435371 11 O s 44 4.262086 2 O px
#
# Vector 158 Occ=0.000000D+00 E= 1.280040D+00
# MO Center= -8.4D-01, -1.3D-01, 3.3D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.753533 5 C s 39 4.385339 2 O s
# 68 -4.210620 3 C s 72 -2.951103 3 C s
# 213 2.705360 8 C s 73 -2.676695 3 C px
# 300 -2.411382 11 O s 97 2.069687 4 O s
# 216 1.933845 8 C pz 275 -1.763034 10 F s
#
# Vector 159 Occ=0.000000D+00 E= 1.293869D+00
# MO Center= -1.5D+00, -4.9D-01, -7.2D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 3.485028 8 C s 68 -2.499420 3 C s
# 159 2.489291 6 F s 271 1.843918 10 F s
# 97 1.814829 4 O s 128 1.821166 5 C py
# 43 -1.775644 2 O s 130 -1.749667 5 C s
# 126 -1.352448 5 C s 26 -1.254815 1 C dxz
#
# Vector 160 Occ=0.000000D+00 E= 1.301204D+00
# MO Center= -1.2D+00, -2.2D-01, -4.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.251666 3 C s 128 -3.442012 5 C py
# 214 2.673094 8 C px 188 2.535838 7 F s
# 127 2.260485 5 C px 159 -2.144210 6 F s
# 12 -1.726708 1 C py 155 1.708326 6 F s
# 10 -1.582412 1 C s 40 -1.484440 2 O px
#
# Vector 161 Occ=0.000000D+00 E= 1.305097D+00
# MO Center= 3.3D-01, -2.8D-01, -7.3D-02, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.548899 3 C s 217 -7.753077 8 C s
# 72 6.450832 3 C s 43 -4.175965 2 O s
# 213 3.943525 8 C s 14 -3.625861 1 C s
# 70 -3.198230 3 C py 10 -3.162980 1 C s
# 130 3.068129 5 C s 39 -3.037920 2 O s
#
# Vector 162 Occ=0.000000D+00 E= 1.321459D+00
# MO Center= 5.2D-01, 3.6D-01, -1.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.068662 5 C s 68 6.154545 3 C s
# 72 -5.954219 3 C s 97 -3.430863 4 O s
# 300 2.905712 11 O s 127 2.645051 5 C px
# 214 2.643687 8 C px 213 -2.519633 8 C s
# 188 -2.470955 7 F s 73 -2.386544 3 C px
#
# Vector 163 Occ=0.000000D+00 E= 1.330081D+00
# MO Center= -3.2D-01, -5.2D-02, -7.4D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -5.459816 5 C s 97 5.286134 4 O s
# 213 4.406153 8 C s 217 3.711339 8 C s
# 128 3.577380 5 C py 68 -3.480632 3 C s
# 126 -3.476514 5 C s 101 2.517171 4 O s
# 71 -2.106366 3 C pz 69 2.077585 3 C px
#
# Vector 164 Occ=0.000000D+00 E= 1.340126D+00
# MO Center= 1.2D+00, 1.5D-01, 2.8D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.102090 8 C s 68 -5.400034 3 C s
# 126 -4.115326 5 C s 43 3.424170 2 O s
# 129 -2.944022 5 C pz 97 2.765960 4 O s
# 352 -2.723456 15 H s 155 -2.638599 6 F s
# 209 -2.252028 8 C s 216 -2.251572 8 C pz
#
# Vector 165 Occ=0.000000D+00 E= 1.357546D+00
# MO Center= 4.7D-01, 5.0D-01, 4.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -7.247946 8 C s 130 7.122365 5 C s
# 184 2.914124 7 F s 72 2.790384 3 C s
# 271 -2.676102 10 F s 68 2.331097 3 C s
# 275 2.054730 10 F s 126 -2.016802 5 C s
# 133 1.991077 5 C pz 242 -1.894972 9 F s
#
# Vector 166 Occ=0.000000D+00 E= 1.358274D+00
# MO Center= 1.0D+00, 2.0D-01, 1.7D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.767768 5 C s 217 -10.218267 8 C s
# 242 -4.907957 9 F s 216 -3.813193 8 C pz
# 275 3.622703 10 F s 68 -3.565635 3 C s
# 246 2.586419 9 F s 72 -2.481683 3 C s
# 73 -1.831866 3 C px 133 1.838646 5 C pz
#
# Vector 167 Occ=0.000000D+00 E= 1.367117D+00
# MO Center= 1.1D-01, -2.0D-01, 4.3D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.407808 3 C s 130 9.776818 5 C s
# 213 5.846102 8 C s 126 -5.382533 5 C s
# 217 -4.444135 8 C s 14 -4.332061 1 C s
# 73 -3.962129 3 C px 74 -2.797108 3 C py
# 127 2.696595 5 C px 43 -2.616302 2 O s
#
# Vector 168 Occ=0.000000D+00 E= 1.385216D+00
# MO Center= -1.2D+00, -1.8D-01, -1.8D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -14.210116 5 C s 72 13.702737 3 C s
# 68 -8.711559 3 C s 73 7.030958 3 C px
# 126 6.331534 5 C s 127 -4.927049 5 C px
# 10 3.605746 1 C s 69 -3.194226 3 C px
# 39 3.154569 2 O s 14 3.017461 1 C s
#
# Vector 169 Occ=0.000000D+00 E= 1.393270D+00
# MO Center= 6.4D-01, 1.9D-01, -4.5D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.788097 5 C s 68 5.092606 3 C s
# 72 -4.774712 3 C s 73 -4.736898 3 C px
# 43 -4.397226 2 O s 97 3.167473 4 O s
# 126 -2.799188 5 C s 14 -2.583720 1 C s
# 352 2.364205 15 H s 155 -2.333929 6 F s
#
# Vector 170 Occ=0.000000D+00 E= 1.397144D+00
# MO Center= 5.7D-01, 2.8D-01, -1.4D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.417254 5 C s 72 -11.391986 3 C s
# 217 -9.991319 8 C s 126 -3.881359 5 C s
# 39 3.479624 2 O s 188 -3.472984 7 F s
# 133 3.018529 5 C pz 73 -2.532639 3 C px
# 132 -2.312303 5 C py 159 -2.141040 6 F s
#
# Vector 171 Occ=0.000000D+00 E= 1.406642D+00
# MO Center= -1.4D+00, -3.5D-01, -1.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 17.741317 5 C s 72 -7.043958 3 C s
# 217 -6.353984 8 C s 73 -4.241141 3 C px
# 126 3.874471 5 C s 13 3.437398 1 C pz
# 341 -3.171642 14 H s 74 -2.790598 3 C py
# 133 2.673728 5 C pz 213 2.656962 8 C s
#
# Vector 172 Occ=0.000000D+00 E= 1.410391D+00
# MO Center= -7.2D-02, -1.6D-01, -5.4D-02, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.599183 1 C s 68 5.257023 3 C s
# 43 -4.573998 2 O s 72 3.705617 3 C s
# 271 2.995078 10 F s 11 2.368402 1 C px
# 130 -2.120085 5 C s 213 -2.109573 8 C s
# 126 -2.070818 5 C s 331 2.071726 13 H s
#
# Vector 173 Occ=0.000000D+00 E= 1.419350D+00
# MO Center= -1.8D-01, 1.3D-01, -4.6D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.733880 1 C s 72 -6.114109 3 C s
# 126 5.953714 5 C s 97 5.558993 4 O s
# 39 -4.311542 2 O s 14 4.036831 1 C s
# 130 3.462825 5 C s 184 -3.476926 7 F s
# 70 -3.050998 3 C py 159 -3.018613 6 F s
#
# Vector 174 Occ=0.000000D+00 E= 1.424684D+00
# MO Center= -7.8D-01, -2.1D-01, -5.2D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.731494 5 C s 217 -10.244149 8 C s
# 68 6.121219 3 C s 72 -5.887197 3 C s
# 73 -4.317408 3 C px 133 3.574880 5 C pz
# 184 3.210780 7 F s 14 -2.868277 1 C s
# 300 2.810001 11 O s 101 -2.649058 4 O s
#
# Vector 175 Occ=0.000000D+00 E= 1.449502D+00
# MO Center= 8.8D-01, 1.6D-01, -4.9D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.455187 3 C s 130 -9.709995 5 C s
# 217 8.079083 8 C s 213 5.136163 8 C s
# 126 -5.058344 5 C s 275 -3.547966 10 F s
# 127 3.146874 5 C px 43 -3.106096 2 O s
# 72 3.041419 3 C s 64 -2.632685 3 C s
#
# Vector 176 Occ=0.000000D+00 E= 1.452515D+00
# MO Center= 2.7D-01, 9.5D-02, -6.6D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.708541 3 C s 213 8.894336 8 C s
# 130 -7.020021 5 C s 126 -6.011206 5 C s
# 68 5.349054 3 C s 43 -5.060534 2 O s
# 129 3.603376 5 C pz 10 3.368542 1 C s
# 155 3.294291 6 F s 209 -2.704279 8 C s
#
# Vector 177 Occ=0.000000D+00 E= 1.473718D+00
# MO Center= 5.1D-01, -3.6D-02, 1.1D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.917208 5 C s 217 -9.555712 8 C s
# 68 -8.985217 3 C s 10 -4.042177 1 C s
# 43 3.192765 2 O s 219 -2.858429 8 C py
# 352 -2.850122 15 H s 133 2.355808 5 C pz
# 218 2.339054 8 C px 304 2.183635 11 O s
#
# Vector 178 Occ=0.000000D+00 E= 1.481587D+00
# MO Center= -8.1D-01, -4.8D-02, -2.5D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.690582 1 C s 130 -7.922234 5 C s
# 126 6.484303 5 C s 6 -5.467926 1 C s
# 155 -4.767528 6 F s 29 -4.526228 1 C dzz
# 213 -4.375560 8 C s 24 -3.801826 1 C dxx
# 27 -3.820055 1 C dyy 217 3.673964 8 C s
#
# Vector 179 Occ=0.000000D+00 E= 1.498415D+00
# MO Center= -1.4D+00, -3.6D-01, -5.7D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.356758 5 C s 10 15.670592 1 C s
# 72 -10.569739 3 C s 217 -8.500817 8 C s
# 73 -5.358778 3 C px 43 -4.348709 2 O s
# 184 4.366804 7 F s 6 -4.191962 1 C s
# 131 -3.890530 5 C px 24 -3.692151 1 C dxx
#
# Vector 180 Occ=0.000000D+00 E= 1.509127D+00
# MO Center= 4.2D-01, 2.2D-01, 3.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 8.057898 8 C s 130 -5.788543 5 C s
# 126 -5.290614 5 C s 68 -4.778675 3 C s
# 73 3.212079 3 C px 214 -3.022976 8 C px
# 209 -2.663173 8 C s 242 2.608782 9 F s
# 72 2.502005 3 C s 230 -2.046377 8 C dyy
#
# Vector 181 Occ=0.000000D+00 E= 1.518713D+00
# MO Center= 2.4D-01, 7.1D-02, -5.6D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.302790 5 C s 130 -8.957945 5 C s
# 72 7.436555 3 C s 68 -5.773696 3 C s
# 122 -4.221183 5 C s 216 3.456947 8 C pz
# 145 -3.318670 5 C dzz 140 -2.855994 5 C dxx
# 143 -2.772339 5 C dyy 271 -2.504711 10 F s
#
# Vector 182 Occ=0.000000D+00 E= 1.529018D+00
# MO Center= 1.6D-01, 1.2D-01, -2.0D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.885954 5 C s 130 10.436559 5 C s
# 72 -9.130708 3 C s 159 -4.809450 6 F s
# 10 -4.347897 1 C s 122 -4.327520 5 C s
# 213 4.297468 8 C s 140 -3.634474 5 C dxx
# 143 -3.503747 5 C dyy 73 -3.341895 3 C px
#
# Vector 183 Occ=0.000000D+00 E= 1.536859D+00
# MO Center= -8.5D-01, -1.4D-01, 1.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.344978 5 C s 10 -4.897365 1 C s
# 213 -4.894667 8 C s 68 4.719567 3 C s
# 6 3.601499 1 C s 11 -3.115445 1 C px
# 127 2.790318 5 C px 214 2.789991 8 C px
# 130 -2.763219 5 C s 43 2.619021 2 O s
#
# Vector 184 Occ=0.000000D+00 E= 1.559247D+00
# MO Center= 3.6D-01, 2.5D-01, 1.4D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.331270 8 C s 126 -8.244862 5 C s
# 68 -6.661832 3 C s 214 -5.717787 8 C px
# 242 3.703136 9 F s 128 2.746144 5 C py
# 159 2.691866 6 F s 209 -2.621382 8 C s
# 69 -2.495420 3 C px 275 -2.449013 10 F s
#
# Vector 185 Occ=0.000000D+00 E= 1.582615D+00
# MO Center= 2.2D-02, -9.7D-02, -5.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.063926 3 C s 10 -10.400083 1 C s
# 126 -9.396535 5 C s 213 -9.170617 8 C s
# 130 -5.593912 5 C s 159 5.359133 6 F s
# 128 -4.939891 5 C py 6 4.262393 1 C s
# 44 -4.123642 2 O px 155 -3.886337 6 F s
#
# Vector 186 Occ=0.000000D+00 E= 1.593267D+00
# MO Center= -4.8D-01, 9.5D-02, 2.4D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.658089 8 C s 68 -17.165431 3 C s
# 72 -11.538374 3 C s 130 9.834950 5 C s
# 10 -8.987377 1 C s 43 8.267155 2 O s
# 6 5.166971 1 C s 209 -4.864829 8 C s
# 64 4.377071 3 C s 227 -3.692351 8 C dxx
#
# Vector 187 Occ=0.000000D+00 E= 1.617306D+00
# MO Center= 8.5D-01, 1.4D-01, -4.6D-03, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 10.037967 8 C s 126 8.702492 5 C s
# 68 -6.123625 3 C s 72 -6.085053 3 C s
# 130 4.659592 5 C s 188 -3.072377 7 F s
# 131 -2.574168 5 C px 128 2.423096 5 C py
# 246 -2.291088 9 F s 209 -2.244626 8 C s
#
# Vector 188 Occ=0.000000D+00 E= 1.629105D+00
# MO Center= -1.8D-01, -4.6D-02, 1.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.343029 8 C s 130 -8.155946 5 C s
# 217 7.538485 8 C s 126 -6.698321 5 C s
# 10 4.470156 1 C s 209 -4.220679 8 C s
# 246 -3.272186 9 F s 242 -3.221138 9 F s
# 232 -3.038703 8 C dzz 14 2.855179 1 C s
#
# Vector 189 Occ=0.000000D+00 E= 1.650529D+00
# MO Center= -1.2D+00, 4.7D-02, 1.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -9.715160 5 C s 10 8.916700 1 C s
# 6 -5.471078 1 C s 213 4.311487 8 C s
# 29 -3.841634 1 C dzz 27 -3.370083 1 C dyy
# 69 3.332719 3 C px 97 3.153598 4 O s
# 71 -2.787306 3 C pz 24 -2.733272 1 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 1.679846D+00
# MO Center= -4.8D-01, -1.8D-01, -8.5D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 7.114977 8 C s 130 6.112918 5 C s
# 184 4.253199 7 F s 128 -3.413425 5 C py
# 72 -3.015265 3 C s 39 -2.901018 2 O s
# 97 2.857439 4 O s 10 2.830582 1 C s
# 227 -2.741645 8 C dxx 6 -2.704322 1 C s
#
# Vector 191 Occ=0.000000D+00 E= 1.710733D+00
# MO Center= -3.5D-01, 4.1D-02, 1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 13.650996 5 C s 68 -8.236239 3 C s
# 97 -4.505393 4 O s 39 4.323947 2 O s
# 271 -4.329500 10 F s 70 4.230238 3 C py
# 122 -4.024813 5 C s 130 3.804656 5 C s
# 72 -3.642191 3 C s 43 3.433686 2 O s
#
# Vector 192 Occ=0.000000D+00 E= 1.720715D+00
# MO Center= -4.5D-01, -1.4D-02, 1.6D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 21.813748 5 C s 213 -21.647101 8 C s
# 10 -7.155234 1 C s 68 -5.591861 3 C s
# 209 5.326589 8 C s 122 -4.879278 5 C s
# 143 -4.202424 5 C dyy 217 -4.162156 8 C s
# 227 4.043476 8 C dxx 230 3.839924 8 C dyy
#
# Vector 193 Occ=0.000000D+00 E= 1.776873D+00
# MO Center= -9.7D-01, 1.5D-01, 6.0D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 13.365002 5 C s 68 -7.680891 3 C s
# 10 4.806039 1 C s 122 -4.308956 5 C s
# 213 -4.275261 8 C s 72 -3.293318 3 C s
# 145 -3.218701 5 C dzz 143 -3.001110 5 C dyy
# 140 -2.860357 5 C dxx 64 2.515185 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 1.832809D+00
# MO Center= 4.7D-01, -6.4D-01, 3.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -8.557643 5 C s 126 8.227895 5 C s
# 213 -7.413102 8 C s 72 3.953128 3 C s
# 128 -3.014138 5 C py 217 2.786332 8 C s
# 155 -2.771876 6 F s 73 2.294084 3 C px
# 68 -2.200033 3 C s 122 -1.869399 5 C s
#
# Vector 195 Occ=0.000000D+00 E= 1.872894D+00
# MO Center= 4.7D-01, -8.0D-01, 3.5D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.650803 3 C s 213 3.686000 8 C s
# 214 3.297590 8 C px 246 -2.860437 9 F s
# 10 -2.596732 1 C s 130 -2.035549 5 C s
# 6 1.501327 1 C s 126 -1.504347 5 C s
# 64 -1.493401 3 C s 304 -1.479093 11 O s
#
# Vector 196 Occ=0.000000D+00 E= 1.894747D+00
# MO Center= -4.8D-01, -3.5D-01, 9.4D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.657363 8 C s 126 -3.858658 5 C s
# 68 3.041295 3 C s 217 2.571673 8 C s
# 128 2.389908 5 C py 184 -2.340460 7 F s
# 130 -1.916389 5 C s 300 -1.798814 11 O s
# 122 1.678709 5 C s 242 -1.534191 9 F s
#
# Vector 197 Occ=0.000000D+00 E= 1.937523D+00
# MO Center= -2.0D-03, -2.6D-01, -4.1D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.324801 5 C s 130 -4.656556 5 C s
# 217 2.988635 8 C s 216 2.166562 8 C pz
# 155 -1.782550 6 F s 275 -1.716723 10 F s
# 39 1.634425 2 O s 213 1.507236 8 C s
# 85 -1.493107 3 C dyy 215 -1.491083 8 C py
#
# Vector 198 Occ=0.000000D+00 E= 1.977523D+00
# MO Center= -3.1D-01, 4.2D-01, -3.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.684908 5 C s 39 -2.810628 2 O s
# 217 2.662542 8 C s 130 -2.522758 5 C s
# 10 1.818690 1 C s 184 -1.604639 7 F s
# 271 -1.570214 10 F s 128 1.469167 5 C py
# 122 -1.382820 5 C s 145 -1.375866 5 C dzz
#
# Vector 199 Occ=0.000000D+00 E= 1.991954D+00
# MO Center= -7.6D-01, 7.3D-02, -2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.099652 5 C s 130 2.767222 5 C s
# 213 2.380343 8 C s 10 1.819232 1 C s
# 122 -1.574689 5 C s 159 -1.288623 6 F s
# 271 -1.239281 10 F s 43 -1.137597 2 O s
# 140 -1.075125 5 C dxx 143 -1.077278 5 C dyy
#
# Vector 200 Occ=0.000000D+00 E= 2.001716D+00
# MO Center= 1.4D+00, 1.1D-01, 5.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 127 1.879093 5 C px 217 1.876399 8 C s
# 126 1.714995 5 C s 68 -1.387537 3 C s
# 155 -1.352150 6 F s 72 -1.114528 3 C s
# 129 -1.098474 5 C pz 64 1.024567 3 C s
# 184 -1.026008 7 F s 130 -0.968357 5 C s
#
# Vector 201 Occ=0.000000D+00 E= 2.029544D+00
# MO Center= 9.1D-01, 4.2D-02, 2.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.042661 5 C s 72 -2.693047 3 C s
# 217 2.677271 8 C s 213 2.403895 8 C s
# 97 -2.192431 4 O s 351 -2.069694 15 H s
# 300 1.777200 11 O s 10 -1.762661 1 C s
# 69 -1.748618 3 C px 122 -1.738932 5 C s
#
# Vector 202 Occ=0.000000D+00 E= 2.057632D+00
# MO Center= 9.0D-01, -6.7D-02, 2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.042143 11 O s 215 3.608223 8 C py
# 217 -2.237681 8 C s 10 -2.183611 1 C s
# 155 -2.093493 6 F s 128 -2.066745 5 C py
# 304 1.969941 11 O s 213 -1.674615 8 C s
# 71 1.635147 3 C pz 129 -1.637787 5 C pz
#
# Vector 203 Occ=0.000000D+00 E= 2.086616D+00
# MO Center= 1.0D+00, 1.6D-01, 1.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.860087 8 C s 126 -5.265455 5 C s
# 130 -4.718216 5 C s 300 -3.353813 11 O s
# 217 2.833553 8 C s 128 2.065706 5 C py
# 304 -1.957929 11 O s 10 1.842437 1 C s
# 14 1.648533 1 C s 215 -1.621352 8 C py
#
# Vector 204 Occ=0.000000D+00 E= 2.105663D+00
# MO Center= 1.0D-01, 4.5D-02, -2.8D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.593351 5 C s 213 4.114536 8 C s
# 39 -3.125003 2 O s 10 3.100033 1 C s
# 68 -3.010335 3 C s 97 -2.801049 4 O s
# 130 2.717670 5 C s 69 -2.338691 3 C px
# 14 1.675266 1 C s 64 1.683439 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.139926D+00
# MO Center= -3.4D-01, 1.2D-01, 5.1D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.672655 3 C s 126 2.349603 5 C s
# 213 -1.525537 8 C s 214 1.511128 8 C px
# 85 -1.478493 3 C dyy 129 1.429301 5 C pz
# 188 -1.168390 7 F s 64 -1.013060 3 C s
# 351 -0.985486 15 H s 242 -0.936776 9 F s
#
# Vector 206 Occ=0.000000D+00 E= 2.180179D+00
# MO Center= 4.7D-01, 5.5D-01, -2.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 11.340744 8 C s 68 -6.746345 3 C s
# 217 -3.426675 8 C s 130 3.280919 5 C s
# 209 -2.958491 8 C s 69 -2.581057 3 C px
# 127 -2.481712 5 C px 215 2.064588 8 C py
# 230 -1.971915 8 C dyy 10 -1.802110 1 C s
#
# Vector 207 Occ=0.000000D+00 E= 2.206530D+00
# MO Center= 6.9D-01, 4.6D-01, -1.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.795017 3 C s 72 -3.772840 3 C s
# 130 3.317956 5 C s 213 2.431531 8 C s
# 126 -1.985704 5 C s 127 1.553619 5 C px
# 351 -1.546260 15 H s 39 -1.471708 2 O s
# 10 1.432562 1 C s 73 -1.371921 3 C px
#
# Vector 208 Occ=0.000000D+00 E= 2.230049D+00
# MO Center= 7.9D-01, -4.8D-01, 2.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.121148 5 C s 300 -7.092985 11 O s
# 68 -5.445172 3 C s 213 5.152000 8 C s
# 215 -3.807243 8 C py 302 -3.123835 11 O py
# 217 2.811563 8 C s 304 -2.445934 11 O s
# 69 -2.324210 3 C px 122 -2.178613 5 C s
#
# Vector 209 Occ=0.000000D+00 E= 2.241837D+00
# MO Center= 8.2D-01, 2.0D-01, 2.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.910488 5 C s 214 2.483672 8 C px
# 217 -2.225132 8 C s 246 -2.028243 9 F s
# 69 1.952125 3 C px 216 -1.603428 8 C pz
# 242 -1.570672 9 F s 184 -1.369503 7 F s
# 39 1.323046 2 O s 126 1.317820 5 C s
#
# Vector 210 Occ=0.000000D+00 E= 2.278775D+00
# MO Center= -4.2D-01, -9.1D-02, -4.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.329468 2 O s 10 -3.833938 1 C s
# 300 3.751254 11 O s 213 2.783094 8 C s
# 130 2.491421 5 C s 14 -2.229352 1 C s
# 68 -2.184522 3 C s 159 1.936270 6 F s
# 128 1.921731 5 C py 129 1.727081 5 C pz
#
# Vector 211 Occ=0.000000D+00 E= 2.300743D+00
# MO Center= 5.9D-01, 6.4D-02, -1.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.120540 3 C s 126 -2.585188 5 C s
# 10 2.269683 1 C s 39 -1.874873 2 O s
# 72 1.596743 3 C s 213 -1.430670 8 C s
# 130 -1.327993 5 C s 83 -1.302548 3 C dxy
# 214 1.296479 8 C px 216 -1.159118 8 C pz
#
# Vector 212 Occ=0.000000D+00 E= 2.320280D+00
# MO Center= -2.1D-02, 1.4D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.243738 2 O s 126 -3.203945 5 C s
# 130 2.732383 5 C s 14 -2.480663 1 C s
# 70 2.372925 3 C py 10 -2.112396 1 C s
# 217 -1.935934 8 C s 43 1.899248 2 O s
# 128 -1.876115 5 C py 71 1.663360 3 C pz
#
# Vector 213 Occ=0.000000D+00 E= 2.352373D+00
# MO Center= -1.2D-01, -6.7D-01, 1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.447098 3 C s 39 4.727064 2 O s
# 351 4.529768 15 H s 126 -3.716717 5 C s
# 217 -3.224710 8 C s 70 2.932902 3 C py
# 300 -2.557495 11 O s 68 -2.495484 3 C s
# 40 2.387850 2 O px 301 -2.336318 11 O px
#
# Vector 214 Occ=0.000000D+00 E= 2.387492D+00
# MO Center= 8.7D-02, -6.4D-01, 2.1D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.886841 11 O s 351 -4.770737 15 H s
# 130 -3.302984 5 C s 301 2.632548 11 O px
# 68 -2.216317 3 C s 43 2.159493 2 O s
# 70 1.729182 3 C py 39 1.700290 2 O s
# 40 1.684996 2 O px 357 1.636133 15 H px
#
# Vector 215 Occ=0.000000D+00 E= 2.460801D+00
# MO Center= 3.8D-01, 8.0D-02, -1.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.121640 3 C s 72 3.492740 3 C s
# 213 -2.951525 8 C s 126 -2.137871 5 C s
# 217 -2.087783 8 C s 130 -1.834090 5 C s
# 304 1.807898 11 O s 351 1.799320 15 H s
# 214 1.501844 8 C px 39 -1.483981 2 O s
#
# Vector 216 Occ=0.000000D+00 E= 2.510285D+00
# MO Center= 6.9D-01, 2.2D-01, -5.1D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.443983 5 C s 128 -2.207804 5 C py
# 97 -2.146337 4 O s 214 1.876548 8 C px
# 155 -1.846034 6 F s 242 -1.730210 9 F s
# 68 1.719105 3 C s 159 -1.701040 6 F s
# 213 -1.373091 8 C s 129 -1.284423 5 C pz
#
# Vector 217 Occ=0.000000D+00 E= 2.538600D+00
# MO Center= 6.8D-01, -1.9D-01, 4.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.385060 5 C s 97 -3.249524 4 O s
# 72 -3.051930 3 C s 213 -2.877241 8 C s
# 216 2.430325 8 C pz 129 2.349688 5 C pz
# 271 -1.922848 10 F s 300 -1.851400 11 O s
# 275 -1.823188 10 F s 304 1.741032 11 O s
#
# Vector 218 Occ=0.000000D+00 E= 2.549362D+00
# MO Center= -1.5D+00, 3.1D-01, 2.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.923162 4 O s 71 -3.127221 3 C pz
# 70 -2.699467 3 C py 64 -2.540005 3 C s
# 100 -2.424484 4 O pz 101 2.354534 4 O s
# 99 -2.289962 4 O py 98 2.116034 4 O px
# 128 -2.118761 5 C py 14 -1.963050 1 C s
#
# Vector 219 Occ=0.000000D+00 E= 2.577337D+00
# MO Center= 8.9D-01, 8.2D-02, 2.0D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.199947 5 C s 242 2.556618 9 F s
# 128 -2.498102 5 C py 300 2.199344 11 O s
# 214 -2.112306 8 C px 213 -1.987443 8 C s
# 216 1.987217 8 C pz 97 -1.957617 4 O s
# 246 1.949672 9 F s 184 1.925179 7 F s
#
# Vector 220 Occ=0.000000D+00 E= 2.583070D+00
# MO Center= 7.0D-01, 5.8D-03, 4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.010680 8 C s 72 -2.369496 3 C s
# 128 2.116100 5 C py 271 -2.067716 10 F s
# 126 -1.996400 5 C s 351 -1.965864 15 H s
# 216 1.952273 8 C pz 97 1.809013 4 O s
# 275 -1.669644 10 F s 184 -1.532148 7 F s
#
# Vector 221 Occ=0.000000D+00 E= 2.617570D+00
# MO Center= -1.8D+00, -2.4D-01, 6.9D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.644614 3 C s 97 5.216350 4 O s
# 130 -2.943653 5 C s 68 -2.718415 3 C s
# 213 2.709202 8 C s 71 -2.609174 3 C pz
# 331 -2.510556 13 H s 214 -2.250808 8 C px
# 217 -2.044093 8 C s 73 1.966532 3 C px
#
# Vector 222 Occ=0.000000D+00 E= 2.644345D+00
# MO Center= -9.3D-01, 2.3D-01, 1.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.858967 3 C s 217 -3.863741 8 C s
# 126 -2.798611 5 C s 214 -2.368328 8 C px
# 82 2.214591 3 C dxx 73 1.968075 3 C px
# 86 -1.961618 3 C dyz 242 1.746552 9 F s
# 213 1.621882 8 C s 84 -1.473427 3 C dxz
#
# Vector 223 Occ=0.000000D+00 E= 2.717769D+00
# MO Center= -3.3D-01, -4.3D-02, -4.2D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.213677 5 C s 213 -4.167694 8 C s
# 97 -3.117235 4 O s 130 -2.963807 5 C s
# 184 2.504869 7 F s 128 -2.212026 5 C py
# 84 -2.168159 3 C dxz 122 -2.111072 5 C s
# 321 -2.109019 12 H s 141 -1.984721 5 C dxy
#
# Vector 224 Occ=0.000000D+00 E= 2.724311D+00
# MO Center= -5.0D-01, -4.7D-02, -4.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.173830 8 C s 97 2.847667 4 O s
# 126 -2.424565 5 C s 155 -2.428208 6 F s
# 129 -2.376131 5 C pz 39 2.270538 2 O s
# 122 2.274038 5 C s 321 -2.264214 12 H s
# 144 1.914306 5 C dyz 184 -1.753973 7 F s
#
# Vector 225 Occ=0.000000D+00 E= 2.772277D+00
# MO Center= -3.2D-01, -8.2D-01, 9.0D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -4.469739 5 C s 72 4.401744 3 C s
# 321 -2.795009 12 H s 43 -2.545486 2 O s
# 73 2.481894 3 C px 70 -2.310398 3 C py
# 97 2.213291 4 O s 351 -2.056476 15 H s
# 155 2.025707 6 F s 129 1.921908 5 C pz
#
# Vector 226 Occ=0.000000D+00 E= 2.795773D+00
# MO Center= 1.4D-01, 1.2D-01, -4.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -4.967855 5 C s 72 4.891624 3 C s
# 68 -3.263260 3 C s 69 -2.416212 3 C px
# 144 -2.016022 5 C dyz 73 1.916267 3 C px
# 300 -1.866953 11 O s 351 1.782480 15 H s
# 214 -1.661342 8 C px 131 1.463101 5 C px
#
# Vector 227 Occ=0.000000D+00 E= 2.848269D+00
# MO Center= 2.8D-01, 2.0D-01, 2.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.768056 3 C s 126 5.731751 5 C s
# 130 -3.310898 5 C s 122 -2.324307 5 C s
# 143 -2.006572 5 C dyy 184 2.006691 7 F s
# 209 1.987033 8 C s 213 -1.945443 8 C s
# 39 1.852415 2 O s 242 -1.715697 9 F s
#
# Vector 228 Occ=0.000000D+00 E= 2.892031D+00
# MO Center= 1.1D-01, -1.4D-01, -2.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.043976 8 C s 68 -3.262235 3 C s
# 300 -2.960249 11 O s 39 2.678245 2 O s
# 83 -2.648603 3 C dxy 141 -2.475156 5 C dxy
# 43 2.342405 2 O s 321 2.175731 12 H s
# 70 2.091644 3 C py 84 -1.865217 3 C dxz
#
# Vector 229 Occ=0.000000D+00 E= 2.983137D+00
# MO Center= -3.6D-01, 1.8D-01, -1.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.123132 5 C s 10 2.376146 1 C s
# 97 -2.347884 4 O s 39 -2.065928 2 O s
# 242 1.853043 9 F s 72 -1.725569 3 C s
# 227 -1.357995 8 C dxx 84 -1.346704 3 C dxz
# 341 -1.307600 14 H s 65 -1.286733 3 C px
#
# Vector 230 Occ=0.000000D+00 E= 3.000114D+00
# MO Center= -1.6D+00, -6.5D-01, -4.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.445397 2 O s 43 -3.572978 2 O s
# 217 -3.312215 8 C s 130 3.097392 5 C s
# 97 -2.580041 4 O s 126 -2.580009 5 C s
# 58 -2.296417 2 O dzz 14 2.246863 1 C s
# 56 -2.176572 2 O dyy 53 -1.930388 2 O dxx
#
# Vector 231 Occ=0.000000D+00 E= 3.011487D+00
# MO Center= 6.0D-01, -1.1D-01, 2.1D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.924084 2 O s 130 2.166814 5 C s
# 229 -2.055610 8 C dxz 228 -1.522235 8 C dxy
# 321 1.525433 12 H s 143 1.425204 5 C dyy
# 101 -1.416853 4 O s 10 1.257422 1 C s
# 217 -1.246929 8 C s 184 -1.130748 7 F s
#
# Vector 232 Occ=0.000000D+00 E= 3.051783D+00
# MO Center= -4.2D-01, 1.7D-01, 1.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.293856 2 O s 68 -3.899690 3 C s
# 72 -3.701127 3 C s 10 -2.963231 1 C s
# 217 2.379684 8 C s 101 2.068086 4 O s
# 130 1.985425 5 C s 271 -1.447304 10 F s
# 216 1.426563 8 C pz 126 1.368216 5 C s
#
# Vector 233 Occ=0.000000D+00 E= 3.117874D+00
# MO Center= -2.5D+00, -7.2D-01, 7.7D-03, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 4.848794 14 H s 72 -4.185524 3 C s
# 10 -3.917224 1 C s 331 3.682109 13 H s
# 43 3.574843 2 O s 6 -3.074498 1 C s
# 126 2.876940 5 C s 68 -2.752789 3 C s
# 217 2.763383 8 C s 40 -2.278220 2 O px
#
# Vector 234 Occ=0.000000D+00 E= 3.137602D+00
# MO Center= -3.0D+00, -8.2D-01, -2.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.787647 13 H s 72 -1.948845 3 C s
# 43 1.476892 2 O s 10 -1.429751 1 C s
# 97 -1.320599 4 O s 68 -1.304906 3 C s
# 25 1.028024 1 C dxy 12 -0.973851 1 C py
# 217 0.963822 8 C s 24 -0.856462 1 C dxx
#
# Vector 235 Occ=0.000000D+00 E= 3.169838D+00
# MO Center= -2.1D+00, -2.9D-01, -3.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.154524 4 O s 72 2.750605 3 C s
# 126 -2.747635 5 C s 101 -2.388596 4 O s
# 39 2.008230 2 O s 111 -1.716818 4 O dxx
# 116 -1.612003 4 O dzz 217 -1.605187 8 C s
# 43 -1.455684 2 O s 114 -1.458611 4 O dyy
#
# Vector 236 Occ=0.000000D+00 E= 3.220627D+00
# MO Center= -1.1D+00, -2.3D-01, 2.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.881767 4 O s 130 5.481707 5 C s
# 300 5.021399 11 O s 213 -3.286171 8 C s
# 101 -2.368390 4 O s 73 -2.212381 3 C px
# 10 -2.196465 1 C s 304 -2.104141 11 O s
# 114 -1.679712 4 O dyy 116 -1.618775 4 O dzz
#
# Vector 237 Occ=0.000000D+00 E= 3.246066D+00
# MO Center= -8.8D-01, -1.4D-01, 1.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.191654 4 O s 217 -4.709279 8 C s
# 300 -4.220516 11 O s 130 3.802745 5 C s
# 304 2.817523 11 O s 213 2.260373 8 C s
# 126 -2.170284 5 C s 72 1.966929 3 C s
# 116 -1.262978 4 O dzz 70 -1.212308 3 C py
#
# Vector 238 Occ=0.000000D+00 E= 3.310318D+00
# MO Center= -9.1D-01, -6.6D-01, 1.9D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.603568 11 O s 68 4.061349 3 C s
# 217 3.777590 8 C s 130 -2.832424 5 C s
# 304 -2.795297 11 O s 97 -2.734328 4 O s
# 126 -2.393256 5 C s 317 -1.429502 11 O dyy
# 39 -1.407623 2 O s 314 -1.351128 11 O dxx
#
# Vector 239 Occ=0.000000D+00 E= 3.311971D+00
# MO Center= -3.9D-01, -3.2D-01, 8.0D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.849322 11 O s 217 2.928702 8 C s
# 72 -2.769728 3 C s 97 -2.593597 4 O s
# 304 -2.183687 11 O s 126 -1.724449 5 C s
# 321 -1.413610 12 H s 213 -1.365797 8 C s
# 6 1.285355 1 C s 314 -1.128458 11 O dxx
#
# Vector 240 Occ=0.000000D+00 E= 3.339360D+00
# MO Center= -7.3D-01, -3.6D-01, -6.9D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.089685 11 O s 130 -3.813307 5 C s
# 213 -3.541715 8 C s 217 2.914669 8 C s
# 68 2.584165 3 C s 72 2.416186 3 C s
# 304 -2.264095 11 O s 97 -1.984496 4 O s
# 10 1.575748 1 C s 214 1.517907 8 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.347873D+00
# MO Center= -5.2D-01, -5.4D-02, -1.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.603125 3 C s 213 -3.649154 8 C s
# 130 -3.030745 5 C s 217 -2.085950 8 C s
# 126 1.932317 5 C s 155 1.916045 6 F s
# 73 1.829603 3 C px 184 1.792714 7 F s
# 300 1.722503 11 O s 6 1.713369 1 C s
#
# Vector 242 Occ=0.000000D+00 E= 3.404226D+00
# MO Center= -1.1D+00, -4.3D-01, 4.7D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.058156 1 C s 39 -3.118556 2 O s
# 300 -2.603502 11 O s 126 -2.564949 5 C s
# 72 -2.424918 3 C s 6 -2.188835 1 C s
# 128 2.132788 5 C py 11 2.070663 1 C px
# 14 1.960274 1 C s 29 -1.595161 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.411749D+00
# MO Center= -1.3D-02, 2.4D-01, -5.1D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.089715 11 O s 213 -1.734759 8 C s
# 10 -1.708592 1 C s 39 1.428543 2 O s
# 155 -1.359536 6 F s 215 1.312829 8 C py
# 130 1.144248 5 C s 184 1.103866 7 F s
# 271 -1.067890 10 F s 97 -1.005538 4 O s
#
# Vector 244 Occ=0.000000D+00 E= 3.450500D+00
# MO Center= -1.6D+00, -6.3D-01, -5.7D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.800251 2 O s 300 -2.281359 11 O s
# 217 -2.179695 8 C s 72 1.929730 3 C s
# 214 -1.781676 8 C px 10 -1.749324 1 C s
# 68 1.725235 3 C s 14 -1.614332 1 C s
# 331 -1.582268 13 H s 341 -1.525459 14 H s
#
# Vector 245 Occ=0.000000D+00 E= 3.472209D+00
# MO Center= -4.6D-01, -1.6D-01, 6.0D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.210095 5 C s 300 -2.741752 11 O s
# 39 -2.586862 2 O s 126 -2.344514 5 C s
# 68 2.000832 3 C s 72 -1.877370 3 C s
# 229 -1.698707 8 C dxz 271 -1.518600 10 F s
# 122 1.503955 5 C s 97 1.421775 4 O s
#
# Vector 246 Occ=0.000000D+00 E= 3.507463D+00
# MO Center= 1.4D-01, -2.8D-01, 1.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.088134 1 C s 213 3.099268 8 C s
# 39 -3.004609 2 O s 216 -2.597328 8 C pz
# 214 -2.522424 8 C px 231 -2.471379 8 C dyz
# 127 -2.082246 5 C px 68 -1.755663 3 C s
# 11 1.675655 1 C px 229 1.630010 8 C dxz
#
# Vector 247 Occ=0.000000D+00 E= 3.512801D+00
# MO Center= -1.3D+00, -3.9D-01, -1.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.783230 2 O s 341 -2.045663 14 H s
# 9 2.003414 1 C pz 129 1.899821 5 C pz
# 128 -1.642566 5 C py 10 -1.564467 1 C s
# 72 1.558743 3 C s 331 1.562149 13 H s
# 68 -1.422656 3 C s 217 -1.348004 8 C s
#
# Vector 248 Occ=0.000000D+00 E= 3.524440D+00
# MO Center= -1.2D+00, -4.8D-01, -1.9D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -3.899747 5 C s 68 3.747682 3 C s
# 39 -3.033183 2 O s 10 2.694458 1 C s
# 213 2.544510 8 C s 331 2.443172 13 H s
# 300 -2.049706 11 O s 43 -2.039151 2 O s
# 97 1.966101 4 O s 8 -1.932708 1 C py
#
# Vector 249 Occ=0.000000D+00 E= 3.531277D+00
# MO Center= -6.4D-01, -3.7D-01, -4.3D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.339678 11 O s 126 2.886219 5 C s
# 341 -2.372487 14 H s 215 2.318975 8 C py
# 228 -2.315529 8 C dxy 331 1.989775 13 H s
# 145 -1.939535 5 C dzz 9 1.751211 1 C pz
# 127 -1.527041 5 C px 271 -1.438029 10 F s
#
# Vector 250 Occ=0.000000D+00 E= 3.551084D+00
# MO Center= -5.9D-02, -8.9D-02, 1.7D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.660974 11 O s 213 -2.702390 8 C s
# 215 2.554351 8 C py 39 -2.425847 2 O s
# 68 2.326223 3 C s 130 2.195145 5 C s
# 97 2.145949 4 O s 129 2.151858 5 C pz
# 271 -1.946671 10 F s 70 -1.731468 3 C py
#
# Vector 251 Occ=0.000000D+00 E= 3.599324D+00
# MO Center= 1.6D-02, -9.6D-02, -1.2D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.932539 5 C s 39 3.318199 2 O s
# 128 -2.817508 5 C py 300 -2.690002 11 O s
# 127 -2.471902 5 C px 68 -2.074683 3 C s
# 69 -2.012450 3 C px 10 -1.962545 1 C s
# 130 1.795689 5 C s 302 -1.447363 11 O py
#
# Vector 252 Occ=0.000000D+00 E= 3.612858D+00
# MO Center= -1.0D+00, -4.3D-02, -1.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.921324 3 C s 68 4.548135 3 C s
# 97 -4.396918 4 O s 217 3.191747 8 C s
# 321 -2.025648 12 H s 126 -1.896474 5 C s
# 142 1.625738 5 C dxz 86 1.557908 3 C dyz
# 127 1.564785 5 C px 73 -1.535215 3 C px
#
# Vector 253 Occ=0.000000D+00 E= 3.643270D+00
# MO Center= 2.3D-01, 1.9D-01, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 142 2.881844 5 C dxz 127 2.857456 5 C px
# 213 -2.533855 8 C s 300 2.535198 11 O s
# 144 2.249755 5 C dyz 130 2.167081 5 C s
# 69 2.116520 3 C px 214 2.029848 8 C px
# 97 1.824741 4 O s 242 -1.657710 9 F s
#
# Vector 254 Occ=0.000000D+00 E= 3.659384D+00
# MO Center= -1.1D+00, -1.0D-01, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.471215 2 O s 130 -6.465828 5 C s
# 68 -3.208383 3 C s 10 -2.665568 1 C s
# 72 2.431886 3 C s 73 2.407953 3 C px
# 43 2.196750 2 O s 126 2.126330 5 C s
# 217 1.866150 8 C s 213 1.824115 8 C s
#
# Vector 255 Occ=0.000000D+00 E= 3.665496D+00
# MO Center= -1.0D-01, 7.8D-02, -1.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.057140 3 C s 130 3.285447 5 C s
# 141 -3.255124 5 C dxy 10 -2.221365 1 C s
# 184 1.942296 7 F s 14 -1.928281 1 C s
# 213 1.909123 8 C s 232 -1.818968 8 C dzz
# 217 -1.681045 8 C s 271 1.535567 10 F s
#
# Vector 256 Occ=0.000000D+00 E= 3.679225D+00
# MO Center= -2.8D-01, 6.7D-02, -2.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.259546 5 C s 39 2.867276 2 O s
# 242 -2.864591 9 F s 217 -2.738019 8 C s
# 140 -2.648861 5 C dxx 10 -1.837383 1 C s
# 84 -1.762593 3 C dxz 300 1.633589 11 O s
# 127 1.612500 5 C px 214 1.620332 8 C px
#
# Vector 257 Occ=0.000000D+00 E= 3.724197D+00
# MO Center= -1.2D+00, -1.1D-01, -1.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.937304 3 C s 72 2.874781 3 C s
# 10 -2.839636 1 C s 321 2.750808 12 H s
# 217 -2.329042 8 C s 83 1.972849 3 C dxy
# 73 1.623313 3 C px 141 1.557388 5 C dxy
# 97 1.382678 4 O s 25 -1.373573 1 C dxy
#
# Vector 258 Occ=0.000000D+00 E= 3.767083D+00
# MO Center= -1.9D+00, -5.1D-01, -2.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.600427 4 O s 39 -4.931971 2 O s
# 72 -3.257436 3 C s 71 -2.763967 3 C pz
# 70 -2.483725 3 C py 14 2.056589 1 C s
# 10 2.002908 1 C s 69 1.957203 3 C px
# 40 -1.919953 2 O px 217 1.766188 8 C s
#
# Vector 259 Occ=0.000000D+00 E= 3.781977D+00
# MO Center= -2.3D+00, -7.6D-01, -1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.937654 8 C s 72 -2.588626 3 C s
# 217 2.336928 8 C s 39 -2.140194 2 O s
# 126 -1.322555 5 C s 68 1.288171 3 C s
# 97 1.191164 4 O s 304 -1.098873 11 O s
# 209 -1.086233 8 C s 127 1.036157 5 C px
#
# Vector 260 Occ=0.000000D+00 E= 3.818804D+00
# MO Center= 1.2D+00, -1.4D+00, 5.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -5.510429 5 C s 72 5.229279 3 C s
# 213 -2.110583 8 C s 155 -1.896192 6 F s
# 73 1.575636 3 C px 242 -1.420524 9 F s
# 126 -1.396544 5 C s 131 1.380596 5 C px
# 129 -1.370696 5 C pz 144 1.185131 5 C dyz
#
# Vector 261 Occ=0.000000D+00 E= 3.851392D+00
# MO Center= -1.3D+00, -3.8D-01, -9.2D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.284096 5 C s 72 -4.795448 3 C s
# 213 4.013731 8 C s 97 -3.500999 4 O s
# 73 -2.532939 3 C px 69 -2.356809 3 C px
# 242 -1.824185 9 F s 71 1.381644 3 C pz
# 70 1.370512 3 C py 86 1.259650 3 C dyz
#
# Vector 262 Occ=0.000000D+00 E= 3.919751D+00
# MO Center= -1.2D+00, -2.4D-01, -1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -3.927544 5 C s 72 3.719460 3 C s
# 68 2.930256 3 C s 126 -2.395774 5 C s
# 39 -2.267265 2 O s 43 -2.240835 2 O s
# 86 1.908041 3 C dyz 141 -1.814896 5 C dxy
# 10 1.450460 1 C s 242 -1.434707 9 F s
#
# Vector 263 Occ=0.000000D+00 E= 3.932510D+00
# MO Center= -2.5D+00, -7.5D-01, 2.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.013102 3 C s 242 1.533471 9 F s
# 126 -1.084920 5 C s 141 0.966047 5 C dxy
# 130 -0.921292 5 C s 68 -0.916573 3 C s
# 73 0.791268 3 C px 344 0.726612 14 H px
# 97 0.685886 4 O s 83 0.664198 3 C dxy
#
# Vector 264 Occ=0.000000D+00 E= 3.940517D+00
# MO Center= 3.6D-01, -4.8D-01, 2.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.846152 5 C s 242 -3.643179 9 F s
# 217 -3.134035 8 C s 97 -2.972639 4 O s
# 155 -2.408586 6 F s 130 2.317752 5 C s
# 213 -2.165135 8 C s 39 1.926360 2 O s
# 128 -1.906731 5 C py 71 1.806927 3 C pz
#
# Vector 265 Occ=0.000000D+00 E= 4.009168D+00
# MO Center= 1.2D+00, -1.2D+00, 5.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 3.652210 10 F s 216 -2.689324 8 C pz
# 155 2.551943 6 F s 68 -1.952063 3 C s
# 126 -1.908544 5 C s 242 -1.902957 9 F s
# 214 -1.509153 8 C px 128 1.190381 5 C py
# 274 -1.174736 10 F pz 304 -1.093984 11 O s
#
# Vector 266 Occ=0.000000D+00 E= 4.046160D+00
# MO Center= -2.4D+00, -7.6D-01, -4.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.398599 3 C s 130 -3.451099 5 C s
# 126 -2.251642 5 C s 83 2.022808 3 C dxy
# 72 1.747081 3 C s 39 -1.596542 2 O s
# 184 -1.558100 7 F s 97 1.406298 4 O s
# 141 1.350668 5 C dxy 87 -1.289805 3 C dzz
#
# Vector 267 Occ=0.000000D+00 E= 4.069360D+00
# MO Center= 1.3D+00, -3.0D-01, 6.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 5.522577 9 F s 271 -5.344353 10 F s
# 184 3.562334 7 F s 126 -2.613303 5 C s
# 300 2.454628 11 O s 214 -2.293732 8 C px
# 130 2.274299 5 C s 217 -1.831572 8 C s
# 275 1.490331 10 F s 243 -1.440740 9 F px
#
# Vector 268 Occ=0.000000D+00 E= 4.088721D+00
# MO Center= -2.7D+00, -1.2D+00, -3.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.291316 6 F s 217 -1.595328 8 C s
# 184 -1.458459 7 F s 213 1.446023 8 C s
# 130 1.387630 5 C s 68 -1.207940 3 C s
# 12 1.024564 1 C py 128 0.802386 5 C py
# 242 -0.804669 9 F s 126 -0.718457 5 C s
#
# Vector 269 Occ=0.000000D+00 E= 4.093306D+00
# MO Center= -3.0D+00, -7.6D-01, 3.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.673384 1 C s 44 1.227818 2 O px
# 13 -1.150555 1 C pz 155 1.119757 6 F s
# 39 -1.092035 2 O s 126 1.065478 5 C s
# 184 -0.970230 7 F s 339 0.821457 13 H pz
# 11 0.808838 1 C px 336 -0.808132 13 H pz
#
# Vector 270 Occ=0.000000D+00 E= 4.102713D+00
# MO Center= -2.1D-01, 4.9D-02, -3.4D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.407713 6 F s 184 -4.090764 7 F s
# 271 -3.270732 10 F s 213 2.200915 8 C s
# 10 1.686242 1 C s 159 -1.471966 6 F s
# 158 1.415568 6 F pz 72 1.337356 3 C s
# 169 -1.312555 6 F dxx 172 -1.306768 6 F dyy
#
# Vector 271 Occ=0.000000D+00 E= 4.156032D+00
# MO Center= 8.4D-02, 2.1D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.481469 5 C s 184 6.045072 7 F s
# 217 -5.950988 8 C s 72 -4.153489 3 C s
# 126 -4.057274 5 C s 242 -3.424219 9 F s
# 68 2.516271 3 C s 155 2.334984 6 F s
# 43 -2.256071 2 O s 73 -2.071406 3 C px
#
# Vector 272 Occ=0.000000D+00 E= 4.179615D+00
# MO Center= 1.4D-01, -7.4D-01, 5.0D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.745964 5 C s 217 -5.503146 8 C s
# 242 -4.325683 9 F s 213 3.853807 8 C s
# 271 -3.859743 10 F s 352 -1.702849 15 H s
# 126 -1.526858 5 C s 155 1.511394 6 F s
# 39 1.317859 2 O s 214 1.240499 8 C px
#
# Vector 273 Occ=0.000000D+00 E= 4.198179D+00
# MO Center= -5.5D-01, -1.2D+00, 3.3D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.838303 5 C s 72 -3.610438 3 C s
# 126 -3.238015 5 C s 352 2.323783 15 H s
# 184 2.088409 7 F s 213 1.995265 8 C s
# 300 -1.777858 11 O s 10 -1.748082 1 C s
# 39 1.498510 2 O s 155 1.327582 6 F s
#
# Vector 274 Occ=0.000000D+00 E= 4.240518D+00
# MO Center= 8.0D-01, 1.2D-03, 4.3D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.475183 5 C s 126 -5.475690 5 C s
# 155 5.310485 6 F s 271 5.012187 10 F s
# 184 3.734832 7 F s 213 -3.268023 8 C s
# 68 2.766398 3 C s 242 2.760892 9 F s
# 72 -2.434458 3 C s 217 -2.398305 8 C s
#
# Vector 275 Occ=0.000000D+00 E= 4.294295D+00
# MO Center= 1.3D+00, -8.1D-03, 4.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.125253 3 C s 242 1.881751 9 F s
# 275 1.605006 10 F s 217 -1.540975 8 C s
# 256 -1.294752 9 F dxx 246 -1.250867 9 F s
# 271 -1.189116 10 F s 290 1.042416 10 F dzz
# 218 1.014279 8 C px 210 0.915785 8 C px
#
# Vector 276 Occ=0.000000D+00 E= 4.356765D+00
# MO Center= 2.3D-01, 6.5D-01, -5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.244091 7 F s 155 -2.775673 6 F s
# 68 -2.040809 3 C s 39 1.815939 2 O s
# 213 1.728496 8 C s 188 -1.383559 7 F s
# 201 -1.337270 7 F dyy 123 1.252572 5 C px
# 126 1.171723 5 C s 130 1.102641 5 C s
#
# Vector 277 Occ=0.000000D+00 E= 4.384677D+00
# MO Center= 4.8D-01, 3.1D-01, -6.2D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.194007 5 C s 217 -3.664611 8 C s
# 155 -3.208488 6 F s 68 3.152037 3 C s
# 213 -2.499821 8 C s 184 2.323033 7 F s
# 271 -2.124396 10 F s 275 1.662318 10 F s
# 159 1.509786 6 F s 123 -1.369922 5 C px
#
# Vector 278 Occ=0.000000D+00 E= 4.423067D+00
# MO Center= 5.8D-01, 3.9D-01, -5.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.694854 5 C s 217 -7.688869 8 C s
# 72 -5.821693 3 C s 68 -4.572316 3 C s
# 126 3.955266 5 C s 159 -3.383757 6 F s
# 188 -2.561281 7 F s 155 2.269505 6 F s
# 133 2.150904 5 C pz 213 -2.007487 8 C s
#
# Vector 279 Occ=0.000000D+00 E= 4.452515D+00
# MO Center= -2.7D+00, -8.9D-01, -3.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.297265 5 C s 72 -3.113699 3 C s
# 10 -3.062764 1 C s 97 -2.626695 4 O s
# 6 2.489578 1 C s 126 2.003736 5 C s
# 217 -1.973760 8 C s 29 1.844826 1 C dzz
# 27 1.728583 1 C dyy 14 1.619631 1 C s
#
# Vector 280 Occ=0.000000D+00 E= 5.001572D+00
# MO Center= -3.1D+00, -8.3D-01, -8.1D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 -0.988377 1 C pz 8 0.959316 1 C py
# 331 -0.904739 13 H s 341 0.899072 14 H s
# 346 -0.839927 14 H pz 19 -0.761057 1 C dxy
# 335 0.701895 13 H py 23 -0.693018 1 C dzz
# 72 0.642495 3 C s 342 -0.560816 14 H s
#
# Vector 281 Occ=0.000000D+00 E= 5.007916D+00
# MO Center= -2.5D+00, -8.1D-01, -2.9D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.565447 5 C s 72 -2.035309 3 C s
# 73 -1.456714 3 C px 22 -0.874220 1 C dyz
# 131 -0.872405 5 C px 321 0.854611 12 H s
# 9 0.849983 1 C pz 39 -0.692111 2 O s
# 8 0.666343 1 C py 42 -0.653661 2 O pz
#
# Vector 282 Occ=0.000000D+00 E= 5.018881D+00
# MO Center= -2.3D+00, -8.5D-01, -5.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.286079 3 C s 217 -1.307162 8 C s
# 130 -1.172453 5 C s 73 1.100333 3 C px
# 126 0.940422 5 C s 38 0.906568 2 O pz
# 8 -0.801583 1 C py 321 -0.740162 12 H s
# 19 0.729554 1 C dxy 34 -0.719523 2 O pz
#
# Vector 283 Occ=0.000000D+00 E= 5.064441D+00
# MO Center= -1.7D+00, 6.4D-01, 5.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.474823 5 C s 72 -1.811501 3 C s
# 217 -1.393541 8 C s 73 -1.146111 3 C px
# 126 1.132430 5 C s 96 1.103497 4 O pz
# 68 0.946834 3 C s 92 -0.871588 4 O pz
# 95 -0.839644 4 O py 213 -0.838355 8 C s
#
# Vector 284 Occ=0.000000D+00 E= 5.089225D+00
# MO Center= 8.8D-01, -1.5D+00, 5.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.611626 3 C s 130 -2.691919 5 C s
# 126 1.667276 5 C s 131 1.583815 5 C px
# 217 -1.485112 8 C s 299 -1.474213 11 O pz
# 73 1.446449 3 C px 214 1.293238 8 C px
# 155 -1.172003 6 F s 295 1.146130 11 O pz
#
# Vector 285 Occ=0.000000D+00 E= 5.287722D+00
# MO Center= -1.7D+00, 8.2D-01, 5.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.955244 3 C s 130 -6.091901 5 C s
# 73 3.901177 3 C px 217 -2.184771 8 C s
# 69 -2.173853 3 C px 131 1.908082 5 C px
# 126 1.843919 5 C s 39 -1.810524 2 O s
# 213 -1.621098 8 C s 14 1.454713 1 C s
#
# Vector 286 Occ=0.000000D+00 E= 5.453590D+00
# MO Center= -1.7D+00, -5.9D-01, -5.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.517331 3 C s 130 2.745682 5 C s
# 43 -2.393063 2 O s 10 1.734061 1 C s
# 128 1.316546 5 C py 73 -1.175356 3 C px
# 36 -1.043166 2 O px 38 1.044104 2 O pz
# 64 -0.981028 3 C s 85 -0.889619 3 C dyy
#
# Vector 287 Occ=0.000000D+00 E= 5.571775D+00
# MO Center= 1.0D+00, -1.3D+00, 5.7D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.267219 8 C s 68 -2.251180 3 C s
# 217 1.940342 8 C s 209 -1.588048 8 C s
# 230 -1.492682 8 C dyy 298 1.422945 11 O py
# 128 1.306786 5 C py 211 1.156272 8 C py
# 275 -1.127817 10 F s 130 -1.102444 5 C s
#
# Vector 288 Occ=0.000000D+00 E= 5.723796D+00
# MO Center= -1.6D+00, -3.4D-01, -4.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.335596 3 C s 130 3.140269 5 C s
# 72 -3.064625 3 C s 213 -2.088922 8 C s
# 64 -1.713743 3 C s 36 1.269425 2 O px
# 73 -1.212917 3 C px 69 1.188984 3 C px
# 85 -1.085688 3 C dyy 37 1.073669 2 O py
#
# Vector 289 Occ=0.000000D+00 E= 5.903002D+00
# MO Center= 1.1D+00, -1.5D+00, 6.2D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 297 -1.496181 11 O px 217 1.477510 8 C s
# 351 1.397937 15 H s 213 1.254408 8 C s
# 298 1.095210 11 O py 39 -1.074283 2 O s
# 97 1.062470 4 O s 72 -1.016397 3 C s
# 68 0.914348 3 C s 293 0.892014 11 O px
#
# Vector 290 Occ=0.000000D+00 E= 6.172573D+00
# MO Center= -1.4D+00, 6.3D-01, 3.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.598445 3 C py 67 1.568122 3 C pz
# 64 1.505944 3 C s 96 1.348875 4 O pz
# 95 1.259977 4 O py 84 -1.210990 3 C dxz
# 130 -1.189487 5 C s 83 -1.152121 3 C dxy
# 94 -0.972063 4 O px 115 -0.960859 4 O dyz
#
# Vector 291 Occ=0.000000D+00 E= 6.327060D+00
# MO Center= 1.7D+00, 1.2D-01, 5.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.433475 3 C s 130 -3.364552 5 C s
# 73 1.208984 3 C px 131 1.187394 5 C px
# 240 -1.075518 9 F py 10 0.955398 1 C s
# 236 0.865063 9 F py 269 0.820564 10 F py
# 128 0.716114 5 C py 244 0.714802 9 F py
#
# Vector 292 Occ=0.000000D+00 E= 6.341697D+00
# MO Center= 1.8D+00, 4.2D-01, -9.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 1.030877 9 F pz 10 -0.906183 1 C s
# 216 0.860572 8 C pz 130 0.844553 5 C s
# 217 -0.844740 8 C s 275 -0.829723 10 F s
# 128 -0.823027 5 C py 237 -0.824767 9 F pz
# 183 -0.778749 7 F pz 245 -0.741388 9 F pz
#
# Vector 293 Occ=0.000000D+00 E= 6.351258D+00
# MO Center= 7.9D-01, 9.9D-01, 9.2D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.491827 3 C s 181 -1.078063 7 F px
# 217 -1.064878 8 C s 14 -0.989887 1 C s
# 74 -0.861889 3 C py 177 0.860665 7 F px
# 126 0.846033 5 C s 268 0.750719 10 F px
# 185 0.743466 7 F px 214 0.717325 8 C px
#
# Vector 294 Occ=0.000000D+00 E= 6.374924D+00
# MO Center= 1.3D+00, 7.9D-01, -1.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.275279 5 C s 68 -1.406976 3 C s
# 72 -1.341996 3 C s 217 -1.225969 8 C s
# 183 -1.043757 7 F pz 129 -0.952957 5 C pz
# 159 -0.913158 6 F s 126 0.881320 5 C s
# 241 -0.877995 9 F pz 179 0.826909 7 F pz
#
# Vector 295 Occ=0.000000D+00 E= 6.397280D+00
# MO Center= 6.4D-01, 3.5D-01, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.179692 5 C s 72 -3.477410 3 C s
# 73 -1.509184 3 C px 68 -1.457829 3 C s
# 213 1.306792 8 C s 153 1.139558 6 F py
# 131 -1.086999 5 C px 128 1.063160 5 C py
# 159 -1.063701 6 F s 188 -1.011108 7 F s
#
# Vector 296 Occ=0.000000D+00 E= 6.406614D+00
# MO Center= 9.6D-01, 1.2D-01, -3.3D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.957648 3 C s 126 1.246407 5 C s
# 130 -1.003234 5 C s 131 0.981980 5 C px
# 300 0.881121 11 O s 153 0.795989 6 F py
# 217 -0.796230 8 C s 268 0.792738 10 F px
# 152 -0.757707 6 F px 43 -0.728919 2 O s
#
# Vector 297 Occ=0.000000D+00 E= 6.446441D+00
# MO Center= 9.9D-01, 6.3D-01, 9.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 214 1.178674 8 C px 268 1.069214 10 F px
# 159 -0.989010 6 F s 97 0.941582 4 O s
# 131 -0.945343 5 C px 246 -0.902669 9 F s
# 272 -0.855364 10 F px 72 -0.832476 3 C s
# 217 0.835440 8 C s 264 -0.825162 10 F px
#
# Vector 298 Occ=0.000000D+00 E= 6.467632D+00
# MO Center= 1.1D+00, 5.0D-01, -3.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.327101 3 C s 72 1.186294 3 C s
# 127 1.146364 5 C px 152 0.943127 6 F px
# 69 0.817347 3 C px 216 -0.807374 8 C pz
# 73 0.786611 3 C px 128 0.782272 5 C py
# 181 0.773169 7 F px 156 -0.751997 6 F px
#
# Vector 299 Occ=0.000000D+00 E= 6.571534D+00
# MO Center= 1.7D+00, -1.0D-02, 6.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.259734 8 C s 217 2.706201 8 C s
# 72 -1.953127 3 C s 209 -1.247420 8 C s
# 246 -1.235801 9 F s 239 -1.191674 9 F px
# 275 -1.158376 10 F s 271 -1.084066 10 F s
# 242 -1.049709 9 F s 243 0.976983 9 F px
#
# Vector 300 Occ=0.000000D+00 E= 6.596926D+00
# MO Center= 6.0D-01, 8.9D-01, -8.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.290449 5 C s 72 -4.940955 3 C s
# 126 4.472828 5 C s 68 -2.593510 3 C s
# 217 -2.092620 8 C s 73 -1.950085 3 C px
# 69 -1.431264 3 C px 188 -1.226811 7 F s
# 159 -1.179806 6 F s 182 -1.118795 7 F py
#
# Vector 301 Occ=0.000000D+00 E= 6.711580D+00
# MO Center= 7.8D-01, 3.3D-01, 1.2D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.203946 5 C s 68 -1.078936 3 C s
# 216 0.936634 8 C pz 239 0.804612 9 F px
# 213 -0.778088 8 C s 128 -0.768112 5 C py
# 271 -0.736352 10 F s 43 0.726438 2 O s
# 182 0.714079 7 F py 270 -0.681446 10 F pz
#
# Vector 302 Occ=0.000000D+00 E= 6.749437D+00
# MO Center= 8.4D-01, 1.5D-01, 1.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.451322 5 C s 68 -1.176612 3 C s
# 217 1.089287 8 C s 213 1.081092 8 C s
# 270 -0.926929 10 F pz 130 -0.766198 5 C s
# 182 -0.742903 7 F py 154 -0.725606 6 F pz
# 266 0.669194 10 F pz 39 0.601855 2 O s
#
# Vector 303 Occ=0.000000D+00 E= 6.764427D+00
# MO Center= -1.4D+00, 7.0D-01, 3.9D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 107 1.155377 4 O dxz 213 -1.020642 8 C s
# 68 0.927393 3 C s 126 0.874051 5 C s
# 109 0.627397 4 O dyz 113 -0.586995 4 O dxz
# 108 -0.523588 4 O dyy 106 -0.501872 4 O dxy
# 130 0.478162 5 C s 188 -0.452285 7 F s
#
# Vector 304 Occ=0.000000D+00 E= 6.873911D+00
# MO Center= -1.4D+00, 6.0D-01, 5.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.291074 1 C s 106 1.322194 4 O dxy
# 43 -1.122339 2 O s 39 -1.028544 2 O s
# 109 0.860236 4 O dyz 112 -0.842767 4 O dxy
# 126 0.807019 5 C s 70 -0.633790 3 C py
# 83 0.614851 3 C dxy 51 -0.579753 2 O dyz
#
# Vector 305 Occ=0.000000D+00 E= 6.901846D+00
# MO Center= -5.9D-01, -5.1D-01, 2.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.474730 5 C s 310 -0.879060 11 O dxz
# 68 0.751227 3 C s 49 0.730370 2 O dxz
# 213 0.690123 8 C s 10 0.674343 1 C s
# 128 0.638611 5 C py 184 -0.620718 7 F s
# 72 -0.607891 3 C s 110 -0.608531 4 O dzz
#
# Vector 306 Occ=0.000000D+00 E= 6.966208D+00
# MO Center= -4.3D-01, -7.2D-01, 5.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.594361 5 C s 213 -2.293843 8 C s
# 217 -1.161261 8 C s 128 -1.072199 5 C py
# 49 0.837997 2 O dxz 310 0.840379 11 O dxz
# 72 0.814771 3 C s 155 -0.747383 6 F s
# 122 -0.722379 5 C s 127 -0.589220 5 C px
#
# Vector 307 Occ=0.000000D+00 E= 6.980788D+00
# MO Center= -1.5D+00, -3.6D-01, -3.6D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 0.844811 2 O dzz 130 0.751951 5 C s
# 213 0.726842 8 C s 48 0.720580 2 O dxy
# 50 -0.711177 2 O dyy 58 -0.603677 2 O dzz
# 107 -0.508830 4 O dxz 54 -0.488216 2 O dxy
# 56 0.482460 2 O dyy 84 -0.379225 3 C dxz
#
# Vector 308 Occ=0.000000D+00 E= 7.033391D+00
# MO Center= -1.5D+00, -1.1D-01, -1.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.752785 2 O s 68 -1.762686 3 C s
# 213 1.442663 8 C s 51 -1.246794 2 O dyz
# 83 -1.134435 3 C dxy 43 1.039407 2 O s
# 57 0.955347 2 O dyz 130 -0.904078 5 C s
# 49 0.880703 2 O dxz 42 0.842917 2 O pz
#
# Vector 309 Occ=0.000000D+00 E= 7.068402D+00
# MO Center= 8.3D-01, -1.4D+00, 5.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.704928 5 C s 312 -1.605751 11 O dyz
# 300 1.263146 11 O s 318 1.219078 11 O dyz
# 130 -0.993936 5 C s 310 -0.861796 11 O dxz
# 231 0.801720 8 C dyz 351 -0.756987 15 H s
# 303 0.726200 11 O pz 316 0.614576 11 O dxz
#
# Vector 310 Occ=0.000000D+00 E= 7.098094D+00
# MO Center= -1.2D+00, 7.2D-02, 1.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 0.899284 5 C s 110 -0.688107 4 O dzz
# 106 -0.652238 4 O dxy 49 -0.618503 2 O dxz
# 309 -0.594470 11 O dxy 116 0.541721 4 O dzz
# 112 0.526618 4 O dxy 87 0.518594 3 C dzz
# 55 0.490106 2 O dxz 108 0.467047 4 O dyy
#
# Vector 311 Occ=0.000000D+00 E= 7.164479D+00
# MO Center= 6.2D-01, -1.2D+00, 4.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.150995 5 C s 309 -1.450940 11 O dxy
# 315 1.166239 11 O dxy 68 -1.156396 3 C s
# 214 -1.003744 8 C px 72 -0.975559 3 C s
# 301 0.978045 11 O px 213 0.934442 8 C s
# 216 0.920955 8 C pz 275 -0.797021 10 F s
#
# Vector 312 Occ=0.000000D+00 E= 7.210428D+00
# MO Center= 4.5D-01, -1.1D+00, 5.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.643820 11 O s 126 -2.649258 5 C s
# 215 1.786382 8 C py 97 1.560406 4 O s
# 217 -1.511074 8 C s 68 1.418249 3 C s
# 302 1.368803 11 O py 130 1.331134 5 C s
# 351 -1.225240 15 H s 319 -0.987961 11 O dzz
#
# Vector 313 Occ=0.000000D+00 E= 7.243859D+00
# MO Center= -1.2D+00, 2.5D-01, 4.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.410709 4 O s 130 -2.559851 5 C s
# 300 -2.512830 11 O s 39 -2.303930 2 O s
# 70 -1.933367 3 C py 72 1.930805 3 C s
# 43 -1.852333 2 O s 71 -1.645245 3 C pz
# 10 1.288693 1 C s 68 1.287643 3 C s
#
# Vector 314 Occ=0.000000D+00 E= 7.343210D+00
# MO Center= -1.6D+00, 5.5D-01, 3.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.938618 4 O s 39 2.496615 2 O s
# 82 -2.456090 3 C dxx 126 -1.949969 5 C s
# 99 -1.811844 4 O py 64 -1.660118 3 C s
# 115 1.624976 4 O dyz 100 -1.559298 4 O pz
# 87 -1.548062 3 C dzz 84 1.509799 3 C dxz
#
# Vector 315 Occ=0.000000D+00 E= 7.427899D+00
# MO Center= -1.4D+00, -5.0D-01, -3.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.120051 5 C s 213 -2.098981 8 C s
# 97 -1.779907 4 O s 86 1.749959 3 C dyz
# 39 -1.726937 2 O s 72 -1.607331 3 C s
# 54 -1.555462 2 O dxy 48 1.446039 2 O dxy
# 85 1.087492 3 C dyy 87 0.904510 3 C dzz
#
# Vector 316 Occ=0.000000D+00 E= 7.453268D+00
# MO Center= 3.5D-01, -1.4D+00, 3.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.026806 3 C s 351 1.701294 15 H s
# 217 -1.620559 8 C s 302 1.514289 11 O py
# 126 -1.408864 5 C s 68 1.300763 3 C s
# 301 -1.016474 11 O px 130 -1.010016 5 C s
# 40 0.964117 2 O px 304 0.918436 11 O s
#
# Vector 317 Occ=0.000000D+00 E= 7.501905D+00
# MO Center= -1.3D+00, -8.5D-01, -4.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 1.520735 2 O px 130 -1.399919 5 C s
# 41 1.349555 2 O py 6 1.335820 1 C s
# 126 1.220725 5 C s 213 1.151945 8 C s
# 70 1.143014 3 C py 217 1.138428 8 C s
# 57 1.121148 2 O dyz 55 1.009247 2 O dxz
#
# Vector 318 Occ=0.000000D+00 E= 8.693359D+00
# MO Center= 3.7D-01, 4.8D-01, -4.2D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.501557 5 C s 122 4.761569 5 C s
# 143 -3.077756 5 C dyy 140 -3.053695 5 C dxx
# 145 -3.054529 5 C dzz 134 -2.947779 5 C dxx
# 139 -2.917337 5 C dzz 137 -2.900954 5 C dyy
# 209 1.947543 8 C s 64 1.648609 3 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.704082D+00
# MO Center= 1.1D+00, -1.7D-01, 4.2D-01, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.341866 8 C s 209 4.519314 8 C s
# 126 -4.410152 5 C s 230 -3.362905 8 C dyy
# 227 -3.265503 8 C dxx 232 -3.265685 8 C dzz
# 224 -2.992378 8 C dyy 221 -2.955517 8 C dxx
# 226 -2.961257 8 C dzz 130 2.235787 5 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.785353D+00
# MO Center= -2.7D+00, -8.0D-01, -2.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.433335 1 C s 6 5.071091 1 C s
# 68 4.288949 3 C s 18 -2.954822 1 C dxx
# 21 -2.949892 1 C dyy 23 -2.956220 1 C dzz
# 27 -2.944131 1 C dyy 29 -2.937882 1 C dzz
# 24 -2.767969 1 C dxx 43 -2.552357 2 O s
#
# Vector 321 Occ=0.000000D+00 E= 8.801089D+00
# MO Center= -1.3D+00, 1.6D-01, -1.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.870367 3 C s 64 4.581978 3 C s
# 10 -3.499303 1 C s 126 -3.182464 5 C s
# 85 -2.912714 3 C dyy 87 -2.877506 3 C dzz
# 82 -2.820603 3 C dxx 79 -2.776068 3 C dyy
# 81 -2.772559 3 C dzz 76 -2.741856 3 C dxx
#
# Vector 322 Occ=0.000000D+00 E= 9.020026D+00
# MO Center= 1.7D+00, 1.4D-01, 7.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.990448 10 F dxy 68 -0.875907 3 C s
# 254 -0.856161 9 F dyz 255 0.489535 9 F dzz
# 286 -0.473514 10 F dxy 253 -0.466639 9 F dyy
# 283 -0.450260 10 F dyz 281 -0.440677 10 F dxz
# 300 -0.432953 11 O s 260 0.410071 9 F dyz
#
# Vector 323 Occ=0.000000D+00 E= 9.030470D+00
# MO Center= 7.8D-01, 9.2D-01, -9.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.159283 6 F dxy 194 1.159049 7 F dxz
# 130 -0.847804 5 C s 72 0.755079 3 C s
# 170 -0.560746 6 F dxy 200 -0.559466 7 F dxz
# 193 0.489755 7 F dxy 215 0.439704 8 C py
# 300 0.421142 11 O s 97 0.397346 4 O s
#
# Vector 324 Occ=0.000000D+00 E= 9.060325D+00
# MO Center= 1.4D+00, 5.2D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 0.983948 9 F dyz 68 -0.653953 3 C s
# 130 0.619928 5 C s 126 0.565211 5 C s
# 280 -0.563986 10 F dxy 217 -0.537163 8 C s
# 260 -0.487468 9 F dyz 197 -0.475890 7 F dzz
# 192 0.459039 7 F dxx 304 0.435279 11 O s
#
# Vector 325 Occ=0.000000D+00 E= 9.091782D+00
# MO Center= 9.6D-01, 3.1D-01, -6.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.790160 3 C s 163 -0.617677 6 F dxx
# 254 -0.616686 9 F dyz 166 0.586888 6 F dyy
# 97 -0.508256 4 O s 64 0.500742 3 C s
# 164 0.502916 6 F dxy 70 0.484857 3 C py
# 39 0.453848 2 O s 213 0.440926 8 C s
#
# Vector 326 Occ=0.000000D+00 E= 9.127456D+00
# MO Center= 9.3D-01, 9.9D-01, -5.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.027134 8 C s 130 1.010800 5 C s
# 194 0.718064 7 F dxz 126 -0.702021 5 C s
# 197 -0.627729 7 F dzz 192 0.568259 7 F dxx
# 280 0.490001 10 F dxy 122 0.463097 5 C s
# 163 0.415846 6 F dxx 10 0.409505 1 C s
#
# Vector 327 Occ=0.000000D+00 E= 9.140831D+00
# MO Center= 1.5D+00, 1.7D-01, 6.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.478192 5 C s 122 -1.121679 5 C s
# 280 -1.076586 10 F dxy 213 -1.041938 8 C s
# 254 -0.989473 9 F dyz 130 0.880655 5 C s
# 72 -0.653156 3 C s 251 -0.619415 9 F dxy
# 209 0.580116 8 C s 286 0.569087 10 F dxy
#
# Vector 328 Occ=0.000000D+00 E= 9.159539D+00
# MO Center= 1.4D+00, 1.4D-01, 3.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 0.848314 5 C s 130 0.787012 5 C s
# 164 -0.768874 6 F dxy 68 0.750960 3 C s
# 281 0.633341 10 F dxz 188 -0.629810 7 F s
# 253 -0.558163 9 F dyy 255 0.550185 9 F dzz
# 217 -0.545792 8 C s 39 0.505127 2 O s
#
# Vector 329 Occ=0.000000D+00 E= 9.169148D+00
# MO Center= 7.4D-01, 8.0D-01, -7.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.330038 8 C s 130 1.346932 5 C s
# 68 -1.300957 3 C s 194 1.070889 7 F dxz
# 209 -0.964337 8 C s 217 -0.964824 8 C s
# 126 0.930594 5 C s 164 -0.892447 6 F dxy
# 64 0.843633 3 C s 10 -0.833834 1 C s
#
# Vector 330 Occ=0.000000D+00 E= 9.193498D+00
# MO Center= 1.4D+00, 4.3D-01, 1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 252 -0.889683 9 F dxz 196 0.851182 7 F dyz
# 281 0.809635 10 F dxz 128 -0.677459 5 C py
# 167 -0.665756 6 F dyz 216 0.609267 8 C pz
# 214 -0.591549 8 C px 280 0.584326 10 F dxy
# 129 -0.579806 5 C pz 39 0.573499 2 O s
#
# Vector 331 Occ=0.000000D+00 E= 9.200000D+00
# MO Center= 1.1D+00, 5.7D-01, -1.1D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.445255 3 C s 196 0.968737 7 F dyz
# 213 -0.926582 8 C s 252 0.805120 9 F dxz
# 281 -0.803935 10 F dxz 126 -0.760571 5 C s
# 214 0.717954 8 C px 167 -0.651289 6 F dyz
# 128 -0.632418 5 C py 202 -0.529510 7 F dyz
#
# Vector 332 Occ=0.000000D+00 E= 9.325575D+00
# MO Center= 8.3D-01, 4.8D-01, -4.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.123179 8 C s 165 1.098762 6 F dxz
# 193 -0.730979 7 F dxy 171 -0.678346 6 F dxz
# 127 0.603398 5 C px 215 -0.580451 8 C py
# 283 0.576654 10 F dyz 209 -0.570861 8 C s
# 164 0.536001 6 F dxy 300 -0.478874 11 O s
#
# Vector 333 Occ=0.000000D+00 E= 9.387743D+00
# MO Center= 2.0D+00, 8.5D-02, 3.6D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 251 1.417174 9 F dxy 257 -0.927773 9 F dxy
# 215 -0.697182 8 C py 126 -0.644071 5 C s
# 252 -0.637448 9 F dxz 228 -0.586544 8 C dxy
# 122 0.569910 5 C s 280 -0.535743 10 F dxy
# 283 0.529124 10 F dyz 304 -0.433343 11 O s
#
# Vector 334 Occ=0.000000D+00 E= 9.409595D+00
# MO Center= 1.0D+00, 1.0D+00, 8.8D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 1.307645 7 F dxy 72 -0.989022 3 C s
# 97 -0.899692 4 O s 141 -0.877037 5 C dxy
# 199 -0.879790 7 F dxy 231 -0.790889 8 C dyz
# 251 -0.753296 9 F dxy 130 0.723520 5 C s
# 83 -0.709316 3 C dxy 68 -0.677543 3 C s
#
# Vector 335 Occ=0.000000D+00 E= 9.508135D+00
# MO Center= 1.1D+00, 3.4D-01, -6.3D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.345514 3 C s 165 1.104370 6 F dxz
# 141 -1.073473 5 C dxy 97 -1.066895 4 O s
# 142 -1.013759 5 C dxz 83 -0.955400 3 C dxy
# 39 0.940664 2 O s 283 -0.831980 10 F dyz
# 171 -0.811377 6 F dxz 217 -0.694647 8 C s
#
# Vector 336 Occ=0.000000D+00 E= 9.576117D+00
# MO Center= 9.3D-01, 7.6D-01, -6.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.653373 5 C s 213 -1.364032 8 C s
# 196 1.195780 7 F dyz 144 -1.189006 5 C dyz
# 202 -0.906377 7 F dyz 72 -0.849321 3 C s
# 142 -0.698091 5 C dxz 140 -0.684626 5 C dxx
# 230 0.646085 8 C dyy 217 0.637053 8 C s
#
# Vector 337 Occ=0.000000D+00 E= 9.597118D+00
# MO Center= 1.3D+00, 2.9D-01, 2.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.648033 5 C s 281 1.049106 10 F dxz
# 213 -0.902131 8 C s 141 -0.889918 5 C dxy
# 229 -0.873041 8 C dxz 228 -0.853177 8 C dxy
# 287 -0.806341 10 F dxz 230 0.715214 8 C dyy
# 145 -0.694193 5 C dzz 122 -0.688688 5 C s
#
# Vector 338 Occ=0.000000D+00 E= 9.788770D+00
# MO Center= 8.2D-01, 1.9D-01, -4.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.138435 5 C s 213 -3.006133 8 C s
# 130 -2.392227 5 C s 155 2.213718 6 F s
# 271 -1.707085 10 F s 129 1.525566 5 C pz
# 145 -1.451728 5 C dzz 72 1.400340 3 C s
# 158 1.221693 6 F pz 232 1.196197 8 C dzz
#
# Vector 339 Occ=0.000000D+00 E= 9.814115D+00
# MO Center= 1.6D+00, 2.9D-02, -4.1D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 2.360444 9 F s 213 2.331937 8 C s
# 155 1.909241 6 F s 227 -1.623514 8 C dxx
# 214 -1.324660 8 C px 271 1.276746 10 F s
# 243 -1.212993 9 F px 68 -1.185860 3 C s
# 126 1.126954 5 C s 232 -1.126647 8 C dzz
#
# Vector 340 Occ=0.000000D+00 E= 9.818488D+00
# MO Center= 8.6D-01, 1.5D+00, -3.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.989240 5 C s 184 3.102782 7 F s
# 213 -2.168036 8 C s 128 -2.102575 5 C py
# 143 -1.953825 5 C dyy 186 -1.607029 7 F py
# 72 1.012090 3 C s 242 1.005469 9 F s
# 216 0.959453 8 C pz 195 -0.948691 7 F dyy
#
# Vector 341 Occ=0.000000D+00 E= 9.828671D+00
# MO Center= 1.5D+00, 2.9D-01, 5.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 2.278366 10 F s 242 -2.029379 9 F s
# 213 -1.938886 8 C s 126 1.823132 5 C s
# 72 1.763052 3 C s 214 1.593544 8 C px
# 130 -1.556283 5 C s 68 1.311924 3 C s
# 216 -1.288980 8 C pz 274 -1.100329 10 F pz
#
# Vector 342 Occ=0.000000D+00 E= 1.773619D+01
# MO Center= -1.0D+00, -2.5D-01, 1.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.871361 4 O s 35 4.552105 2 O s
# 39 4.054743 2 O s 296 3.837841 11 O s
# 97 3.814795 4 O s 300 3.007392 11 O s
# 130 2.821662 5 C s 217 -2.721764 8 C s
# 72 2.589979 3 C s 105 -2.088150 4 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.781647D+01
# MO Center= 2.6D-01, -1.3D+00, 3.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.506175 11 O s 300 5.988114 11 O s
# 217 4.685142 8 C s 35 -3.477467 2 O s
# 304 -2.997543 11 O s 39 -2.870624 2 O s
# 311 -2.860224 11 O dyy 308 -2.840617 11 O dxx
# 313 -2.854248 11 O dzz 72 -2.491582 3 C s
#
# Vector 344 Occ=0.000000D+00 E= 1.788731D+01
# MO Center= -1.6D+00, 2.2D-01, 9.8D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.434487 4 O s 93 5.443310 4 O s
# 39 -5.361865 2 O s 35 -4.926829 2 O s
# 105 -2.451155 4 O dxx 108 -2.449209 4 O dyy
# 110 -2.450012 4 O dzz 50 2.216655 2 O dyy
# 52 2.211430 2 O dzz 47 2.190051 2 O dxx
#
# Vector 345 Occ=0.000000D+00 E= 2.299846D+01
# MO Center= 1.9D+00, 1.2D-02, 5.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.423667 9 F s 267 -4.757625 10 F s
# 242 4.572847 9 F s 271 -3.345612 10 F s
# 250 -2.582762 9 F dxx 253 -2.568529 9 F dyy
# 255 -2.581210 9 F dzz 151 2.481078 6 F s
# 259 -2.170910 9 F dyy 261 -2.140598 9 F dzz
#
# Vector 346 Occ=0.000000D+00 E= 2.314735D+01
# MO Center= 1.0D+00, 9.7D-01, -5.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.948848 7 F s 184 4.909087 7 F s
# 151 -4.046035 6 F s 238 3.563131 9 F s
# 155 -3.181137 6 F s 242 2.803261 9 F s
# 195 -2.444237 7 F dyy 192 -2.427356 7 F dxx
# 197 -2.428653 7 F dzz 198 -2.114795 7 F dxx
#
# Vector 347 Occ=0.000000D+00 E= 2.325541D+01
# MO Center= 1.2D+00, 3.1D-01, 9.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 6.517349 10 F s 130 -5.676901 5 C s
# 271 5.195722 10 F s 217 4.696527 8 C s
# 238 3.658152 9 F s 242 2.836978 9 F s
# 180 -2.693988 7 F s 279 -2.646979 10 F dxx
# 282 -2.647562 10 F dyy 284 -2.649228 10 F dzz
#
# Vector 348 Occ=0.000000D+00 E= 2.335474D+01
# MO Center= 7.0D-01, 7.3D-01, -1.2D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.225694 5 C s 151 6.338356 6 F s
# 217 -5.845404 8 C s 72 -5.511999 3 C s
# 155 5.169599 6 F s 180 5.114443 7 F s
# 184 4.007580 7 F s 126 -3.067459 5 C s
# 163 -2.587976 6 F dxx 166 -2.579295 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.527769D+01
# MO Center= -2.9D+00, -9.6D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.393711 1 C s 6 4.724780 1 C s
# 2 -4.441155 1 C s 27 -3.354597 1 C dyy
# 29 -3.285468 1 C dzz 24 -3.167936 1 C dxx
# 126 2.777649 5 C s 18 -2.713967 1 C dxx
# 21 -2.719291 1 C dyy 23 -2.727187 1 C dzz
#
# Vector 350 Occ=0.000000D+00 E= 3.564228D+01
# MO Center= 5.7D-02, 2.1D-01, -8.7D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.452374 5 C s 213 5.548467 8 C s
# 68 4.512372 3 C s 64 3.181616 3 C s
# 122 2.959633 5 C s 118 -2.920820 5 C s
# 209 2.840513 8 C s 205 -2.476404 8 C s
# 60 -2.461609 3 C s 140 -2.405013 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.597408D+01
# MO Center= -4.1D-01, 1.7D-01, 7.0D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.380497 3 C s 213 -8.074411 8 C s
# 64 3.814481 3 C s 60 -3.760423 3 C s
# 82 -3.134892 3 C dxx 87 -2.929409 3 C dzz
# 85 -2.908818 3 C dyy 126 -2.597013 5 C s
# 205 2.503301 8 C s 209 -2.442408 8 C s
#
# Vector 352 Occ=0.000000D+00 E= 3.639638D+01
# MO Center= 5.9D-01, 1.9D-01, -5.9D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.841840 5 C s 213 -10.581016 8 C s
# 68 -4.460205 3 C s 118 -3.415797 5 C s
# 143 -3.161424 5 C dyy 145 -3.092463 5 C dzz
# 140 -3.046670 5 C dxx 205 3.013041 8 C s
# 122 2.809360 5 C s 230 2.777987 8 C dyy
#
# Vector 353 Occ=0.000000D+00 E= 6.742443D+01
# MO Center= -9.8D-01, 1.4D-01, 5.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.348239 4 O s 93 4.185508 4 O s
# 89 -3.459813 4 O s 300 3.176914 11 O s
# 130 3.088821 5 C s 296 2.839403 11 O s
# 101 -2.482944 4 O s 217 -2.481764 8 C s
# 72 2.377630 3 C s 292 -2.294503 11 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.785795D+01
# MO Center= 2.2D-01, -9.4D-01, 5.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.163347 11 O s 217 4.983624 8 C s
# 97 -4.478442 4 O s 296 4.450561 11 O s
# 292 -3.740936 11 O s 304 -3.258543 11 O s
# 93 -2.514763 4 O s 72 -2.424473 3 C s
# 130 -2.337903 5 C s 291 2.316998 11 O s
#
# Vector 355 Occ=0.000000D+00 E= 6.804449D+01
# MO Center= -1.7D+00, -5.4D-01, -5.3D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.256058 2 O s 35 4.913122 2 O s
# 31 -4.145343 2 O s 97 -3.751604 4 O s
# 217 -2.698391 8 C s 53 -2.620270 2 O dxx
# 30 2.561632 2 O s 56 -2.513175 2 O dyy
# 58 -2.518533 2 O dzz 72 2.320845 3 C s
#
# Vector 356 Occ=0.000000D+00 E= 8.516666D+01
# MO Center= 1.9D+00, 1.6D-02, 5.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 3.933608 9 F s 242 3.938033 9 F s
# 234 -3.204021 9 F s 267 -2.998600 10 F s
# 271 -2.977412 10 F s 263 2.449684 10 F s
# 233 2.100592 9 F s 259 -1.674734 9 F dyy
# 261 -1.650435 9 F dzz 256 -1.641934 9 F dxx
#
# Vector 357 Occ=0.000000D+00 E= 8.571587D+01
# MO Center= 9.6D-01, 9.9D-01, -6.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.377553 7 F s 180 3.714286 7 F s
# 155 -3.086333 6 F s 176 -3.083389 7 F s
# 151 -2.741859 6 F s 242 2.282385 9 F s
# 147 2.253693 6 F s 238 2.048404 9 F s
# 175 2.009278 7 F s 130 1.895076 5 C s
#
# Vector 358 Occ=0.000000D+00 E= 8.606888D+01
# MO Center= 1.4D+00, 3.6D-01, 1.0D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.587267 5 C s 217 -5.500747 8 C s
# 271 -4.463799 10 F s 267 -4.026931 10 F s
# 263 3.275680 10 F s 242 -2.874900 9 F s
# 238 -2.676340 9 F s 184 2.164233 7 F s
# 234 2.159996 9 F s 262 -2.126030 10 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.640024D+01
# MO Center= 6.5D-01, 6.7D-01, -1.2D+00, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.625338 5 C s 72 -5.064052 3 C s
# 155 4.823311 6 F s 217 -4.800521 8 C s
# 151 4.138927 6 F s 147 -3.381360 6 F s
# 184 3.372207 7 F s 180 3.063794 7 F s
# 126 -2.966789 5 C s 176 -2.480504 7 F s
#
#
# center of mass
# --------------
# x = 0.14012326 y = 0.07798110 z = -0.00579797
#
# moments of inertia (a.u.)
# ------------------
# 1136.629555103547 -98.455001440254 -173.970019063759
# -98.455001440254 2128.735510960388 36.026265445085
# -173.970019063759 36.026265445085 2151.888385227419
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.430990 -0.215495 -0.215495 0.000000
# 1 0 1 0 -1.078385 -0.539192 -0.539192 0.000000
# 1 0 0 1 -0.048182 -0.024091 -0.024091 -0.000000
#
# 2 2 0 0 -38.591571 -439.013593 -439.013593 839.435616
# 2 1 1 0 0.648706 -30.099792 -30.099792 60.848290
# 2 1 0 1 3.446936 -44.710176 -44.710176 92.867287
# 2 0 2 0 -45.246097 -172.778619 -172.778619 300.311140
# 2 0 1 1 -2.888951 7.831450 7.831450 -18.551851
# 2 0 0 2 -47.264884 -159.193863 -159.193863 271.122842
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.702651 -1.923884 -0.594351 0.014496 0.004925 -0.002600
# 2 O -3.148554 -1.411522 -1.301506 -0.019164 -0.021032 -0.006943
# 3 C -2.096827 0.643725 -0.143689 0.065151 -0.008408 -0.013780
# 4 O -3.229680 1.998885 1.364558 -0.031719 0.024476 0.030674
# 5 C 0.622035 0.996650 -0.943535 -0.009629 -0.008949 0.018662
# 6 F 1.073188 0.137524 -3.345036 0.003475 0.002009 -0.016776
# 7 F 1.310368 3.491353 -0.978268 0.007241 0.016571 -0.010298
# 8 C 2.243836 -0.454130 0.954449 -0.032983 0.052633 -0.024995
# 9 F 4.740258 -0.226948 0.404974 -0.003009 -0.015296 0.007271
# 10 F 1.969013 0.421493 3.343573 0.005848 -0.015492 0.005492
# 11 O 1.809539 -3.088805 1.073351 0.004088 -0.029473 0.012355
# 12 H -6.391248 -3.471607 -1.777263 -0.007335 -0.003176 -0.000272
# 13 H -6.901323 -0.270298 -0.918212 -0.003792 0.002145 -0.003643
# 14 H -5.787972 -2.519639 1.384135 0.000312 -0.004347 0.002931
# 15 H 3.396304 -3.711886 1.755693 0.007022 0.003415 0.001920
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.00 | 0.99 |
# ----------------------------------------
# | WALL | 0.01 | 1.00 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -780.13182868 0.0D+00 0.04967 0.01008 0.00000 0.00000 13.5
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.42839 -0.00433
# 2 Stretch 1 12 1.09335 0.00498
# 3 Stretch 1 13 1.09426 0.00448
# 4 Stretch 1 14 1.09434 0.00404
# 5 Stretch 2 3 1.36674 0.02812
# 6 Stretch 3 4 1.22908 0.04967
# 7 Stretch 3 5 1.51131 -0.01463
# 8 Stretch 5 6 1.37065 0.01549
# 9 Stretch 5 7 1.36959 0.01804
# 10 Stretch 5 8 1.52797 -0.00723
# 11 Stretch 8 9 1.35800 -0.00584
# 12 Stretch 8 10 1.35434 -0.00080
# 13 Stretch 8 11 1.41442 0.02452
# 14 Stretch 11 15 0.97168 0.00562
# 15 Bend 1 2 3 114.76605 -0.00058
# 16 Bend 2 1 12 107.91191 0.00436
# 17 Bend 2 1 13 110.83487 0.00007
# 18 Bend 2 1 14 110.14293 -0.00058
# 19 Bend 2 3 4 123.83319 -0.00593
# 20 Bend 2 3 5 111.12774 0.00099
# 21 Bend 3 5 6 112.61240 0.00397
# 22 Bend 3 5 7 112.08978 0.00548
# 23 Bend 3 5 8 106.76995 -0.01438
# 24 Bend 4 3 5 125.03618 0.00495
# 25 Bend 5 8 9 111.17182 0.00421
# 26 Bend 5 8 10 112.42008 0.00639
# 27 Bend 5 8 11 115.67346 0.01548
# 28 Bend 6 5 7 105.12626 -0.00573
# 29 Bend 6 5 8 110.17940 0.00566
# 30 Bend 7 5 8 110.10512 0.00580
# 31 Bend 8 11 15 102.15759 -0.00557
# 32 Bend 9 8 10 105.90526 -0.00269
# 33 Bend 9 8 11 104.76459 -0.01318
# 34 Bend 10 8 11 106.15679 -0.01330
# 35 Bend 12 1 13 108.43097 -0.00268
# 36 Bend 12 1 14 108.55367 -0.00229
# 37 Bend 13 1 14 110.87255 0.00112
# 38 Torsion 1 2 3 4 -1.07585 -0.00002
# 39 Torsion 1 2 3 5 178.33276 0.00053
# 40 Torsion 2 3 5 6 29.79574 -0.00000
# 41 Torsion 2 3 5 7 148.09735 -0.00083
# 42 Torsion 2 3 5 8 -91.25522 0.00019
# 43 Torsion 3 2 1 12 174.22016 -0.00015
# 44 Torsion 3 2 1 13 55.63143 0.00041
# 45 Torsion 3 2 1 14 -67.43719 -0.00066
# 46 Torsion 3 5 8 9 -179.36387 -0.00281
# 47 Torsion 3 5 8 10 -60.82788 0.00089
# 48 Torsion 3 5 8 11 61.33439 0.00029
# 49 Torsion 4 3 5 6 -150.80422 0.00048
# 50 Torsion 4 3 5 7 -32.50262 -0.00035
# 51 Torsion 4 3 5 8 88.14482 0.00068
# 52 Torsion 5 8 11 15 156.64755 -0.00125
# 53 Torsion 6 5 8 9 58.04870 -0.00196
# 54 Torsion 6 5 8 10 176.58468 0.00174
# 55 Torsion 6 5 8 11 -61.25305 0.00115
# 56 Torsion 7 5 8 9 -57.45587 -0.00167
# 57 Torsion 7 5 8 10 61.08011 0.00203
# 58 Torsion 7 5 8 11 -176.75762 0.00143
# 59 Torsion 9 8 11 15 33.88914 -0.00647
# 60 Torsion 10 8 11 15 -77.91358 0.00734
#
# Restricting large step in mode 14 eval= 5.2D-02 step= 4.1D-01 new= 3.0D-01
# Restricting large step in mode 23 eval= 6.1D-02 step= 3.0D-01 new= 3.0D-01
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 14.1
# Time prior to 1st pass: 14.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1242837797 -1.52D+03 2.52D-03 1.51D-01 14.9
# d= 0,ls=0.0,diis 2 -780.1448288954 -2.05D-02 2.69D-04 6.25D-03 15.6
# d= 0,ls=0.0,diis 3 -780.1446047862 2.24D-04 1.62D-04 9.84D-03 16.4
# d= 0,ls=0.0,diis 4 -780.1453603551 -7.56D-04 4.48D-05 6.71D-04 17.1
# d= 0,ls=0.0,diis 5 -780.1454084300 -4.81D-05 2.03D-05 1.40D-04 17.8
# d= 0,ls=0.0,diis 6 -780.1454201973 -1.18D-05 5.60D-06 1.18D-05 18.5
# d= 0,ls=0.0,diis 7 -780.1454212125 -1.02D-06 1.86D-06 3.93D-07 19.2
# d= 0,ls=0.0,diis 8 -780.1454212528 -4.03D-08 1.08D-06 3.54D-08 20.0
#
#
# Total DFT energy = -780.145421252837
# One electron energy = -2547.172466985051
# Coulomb energy = 1118.451549568203
# Exchange-Corr. energy = -90.907005982414
# Nuclear repulsion energy = 739.482502146426
#
# Numeric. integr. density = 88.000010561194
#
# Total iterative time = 5.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.473413D+01
# MO Center= 2.6D+00, -1.0D-02, 1.7D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548717 9 F s 234 0.466918 9 F s
# 242 0.026012 9 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.472939D+01
# MO Center= 1.1D+00, 3.0D-01, 1.8D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548720 10 F s 263 0.466886 10 F s
# 271 0.026366 10 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.472676D+01
# MO Center= 6.5D-01, 1.8D+00, -4.4D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548732 7 F s 176 0.466795 7 F s
# 130 0.053967 5 C s 184 0.029300 7 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.472659D+01
# MO Center= 5.6D-01, -3.0D-02, -1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548736 6 F s 147 0.466773 6 F s
# 130 0.037398 5 C s 155 0.029751 6 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.920858D+01
# MO Center= -1.7D+00, -7.5D-01, -6.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552723 2 O s 31 0.463142 2 O s
# 39 0.041461 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.920305D+01
# MO Center= 9.9D-01, -1.6D+00, 5.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552709 11 O s 292 0.463218 11 O s
# 300 0.037358 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.915445D+01
# MO Center= -1.7D+00, 1.1D+00, 6.7D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552670 4 O s 89 0.463245 4 O s
# 97 0.044610 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043213D+01
# MO Center= 1.3D+00, -2.3D-01, 5.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565564 8 C s 205 0.453140 8 C s
# 213 0.093544 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.038870D+01
# MO Center= 3.2D-01, 4.7D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565461 5 C s 118 0.452982 5 C s
# 126 0.099031 5 C s 140 -0.025735 5 C dxx
# 143 -0.025520 5 C dyy 145 -0.025106 5 C dzz
#
# Vector 10 Occ=2.000000D+00 E=-1.033964D+01
# MO Center= -1.2D+00, 3.2D-01, -6.2D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565225 3 C s 60 0.452898 3 C s
# 68 0.086910 3 C s 64 0.026464 3 C s
# 82 -0.025361 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.024887D+01
# MO Center= -3.1D+00, -1.0D+00, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565234 1 C s 2 0.453148 1 C s
# 10 0.072896 1 C s 6 0.028965 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.316112D+00
# MO Center= 1.3D+00, 3.4D-01, 1.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.283233 9 F s 267 0.269051 10 F s
# 180 0.235647 7 F s 151 0.218041 6 F s
# 242 0.216909 9 F s 271 0.205401 10 F s
# 184 0.185614 7 F s 155 0.173811 6 F s
# 209 0.172673 8 C s 122 0.141068 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.293376D+00
# MO Center= 1.0D+00, 4.8D-01, -2.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.300969 6 F s 180 0.290049 7 F s
# 267 -0.250184 10 F s 238 -0.230190 9 F s
# 155 0.222140 6 F s 184 0.213838 7 F s
# 271 -0.180480 10 F s 242 -0.169515 9 F s
# 122 0.130124 5 C s 130 0.109669 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.242320D+00
# MO Center= 1.2D+00, 4.6D-01, 2.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.306403 9 F s 180 -0.292154 7 F s
# 267 -0.291956 10 F s 151 0.272800 6 F s
# 242 0.216898 9 F s 184 -0.212264 7 F s
# 271 -0.203429 10 F s 155 0.199393 6 F s
# 234 -0.101251 9 F s 176 0.096944 7 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.236986D+00
# MO Center= 1.1D+00, 4.5D-01, -7.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.309064 6 F s 267 0.293376 10 F s
# 180 -0.290782 7 F s 238 -0.282171 9 F s
# 155 0.230039 6 F s 184 -0.213547 7 F s
# 271 0.209309 10 F s 242 -0.202562 9 F s
# 147 -0.102596 6 F s 176 0.096484 7 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.152099D+00
# MO Center= -1.6D+00, -2.6D-02, -1.5D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.388395 2 O s 93 0.276272 4 O s
# 64 0.234337 3 C s 39 0.209152 2 O s
# 97 0.177846 4 O s 31 -0.128670 2 O s
# 60 -0.100402 3 C s 89 -0.094879 4 O s
# 30 -0.083385 2 O s 68 0.078078 3 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.105079D+00
# MO Center= 1.2D+00, -1.3D+00, 5.8D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.507560 11 O s 300 0.315255 11 O s
# 292 -0.170562 11 O s 209 0.128228 8 C s
# 238 -0.120629 9 F s 267 -0.110426 10 F s
# 291 -0.110573 11 O s 211 -0.093356 8 C py
# 350 0.088014 15 H s 242 -0.086340 9 F s
#
# Vector 18 Occ=2.000000D+00 E=-1.069729D+00
# MO Center= -1.6D+00, 2.7D-01, 6.8D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.395827 4 O s 35 -0.348439 2 O s
# 97 0.251162 4 O s 39 -0.213074 2 O s
# 89 -0.135972 4 O s 31 0.115331 2 O s
# 66 0.108372 3 C py 62 0.091227 3 C py
# 88 -0.088371 4 O s 64 0.087639 3 C s
#
# Vector 19 Occ=2.000000D+00 E=-8.197230D-01
# MO Center= 6.3D-02, 2.7D-02, -1.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.349705 5 C s 72 0.257250 3 C s
# 209 0.227183 8 C s 130 -0.224758 5 C s
# 64 0.159997 3 C s 151 -0.145354 6 F s
# 180 -0.136062 7 F s 6 -0.127530 1 C s
# 155 -0.124763 6 F s 184 -0.120372 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.636362D-01
# MO Center= -1.3D+00, -5.7D-01, -1.9D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.317021 1 C s 209 0.244720 8 C s
# 64 -0.176672 3 C s 36 -0.143147 2 O px
# 2 -0.114862 1 C s 10 0.113708 1 C s
# 72 0.105270 3 C s 217 -0.101666 8 C s
# 32 -0.096514 2 O px 37 -0.096659 2 O py
#
# Vector 21 Occ=2.000000D+00 E=-6.984407D-01
# MO Center= 1.4D-01, -3.9D-02, -8.9D-03, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.422152 5 C s 209 0.276928 8 C s
# 217 -0.250635 8 C s 122 -0.229615 5 C s
# 6 -0.192213 1 C s 239 -0.118419 9 F px
# 238 -0.110068 9 F s 242 -0.108609 9 F s
# 180 0.102640 7 F s 271 -0.101904 10 F s
#
# Vector 22 Occ=2.000000D+00 E=-6.401329D-01
# MO Center= 3.3D-01, -2.2D-02, -1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.249955 5 C s 182 0.159816 7 F py
# 123 -0.148909 5 C px 64 0.139407 3 C s
# 217 -0.138761 8 C s 298 0.139400 11 O py
# 6 0.129017 1 C s 186 0.125698 7 F py
# 178 0.111212 7 F py 122 -0.110143 5 C s
#
# Vector 23 Occ=2.000000D+00 E=-6.346237D-01
# MO Center= 1.1D+00, -4.2D-02, 4.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 0.158265 10 F pz 210 -0.142727 8 C px
# 212 -0.138993 8 C pz 241 -0.134683 9 F pz
# 217 0.128043 8 C s 271 0.121719 10 F s
# 239 0.119692 9 F px 274 0.117298 10 F pz
# 266 0.109528 10 F pz 245 -0.108354 9 F pz
#
# Vector 24 Occ=2.000000D+00 E=-6.111161D-01
# MO Center= 8.8D-01, 3.1D-03, -1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 -0.178101 6 F pz 125 0.164478 5 C pz
# 211 0.138056 8 C py 158 -0.136541 6 F pz
# 270 -0.132748 10 F pz 150 -0.123782 6 F pz
# 298 -0.119857 11 O py 155 0.115518 6 F s
# 121 0.109226 5 C pz 239 0.108187 9 F px
#
# Vector 25 Occ=2.000000D+00 E=-5.993472D-01
# MO Center= 8.8D-02, -1.2D-01, 7.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.350223 5 C s 72 -0.309903 3 C s
# 64 0.158753 3 C s 239 -0.149023 9 F px
# 6 0.131627 1 C s 269 0.123899 10 F py
# 182 0.122621 7 F py 35 -0.119235 2 O s
# 73 -0.119590 3 C px 212 -0.119712 8 C pz
#
# Vector 26 Occ=2.000000D+00 E=-5.834741D-01
# MO Center= 1.0D-01, 5.9D-03, 1.9D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 0.158489 10 F pz 239 -0.137541 9 F px
# 154 -0.131843 6 F pz 37 -0.118534 2 O py
# 274 0.115460 10 F pz 266 0.108939 10 F pz
# 212 -0.103048 8 C pz 65 0.101835 3 C px
# 243 -0.100895 9 F px 158 -0.096963 6 F pz
#
# Vector 27 Occ=2.000000D+00 E=-5.734746D-01
# MO Center= -1.3D-01, 2.9D-01, -4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.220385 7 F py 154 0.168644 6 F pz
# 186 0.163413 7 F py 124 -0.159642 5 C py
# 178 0.151792 7 F py 130 0.136214 5 C s
# 37 -0.129641 2 O py 158 0.126642 6 F pz
# 150 0.116484 6 F pz 184 0.106564 7 F s
#
# Vector 28 Occ=2.000000D+00 E=-5.173893D-01
# MO Center= -1.8D+00, -3.4D-01, -1.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.187876 2 O pz 42 0.159266 2 O pz
# 67 0.145672 3 C pz 37 -0.136066 2 O py
# 34 0.127466 2 O pz 9 0.126760 1 C pz
# 41 -0.113254 2 O py 63 0.099337 3 C pz
# 95 -0.098017 4 O py 331 -0.095864 13 H s
#
# Vector 29 Occ=2.000000D+00 E=-5.106833D-01
# MO Center= -1.3D+00, 3.0D-01, 2.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.228308 4 O s 97 0.225359 4 O s
# 36 0.173167 2 O px 96 0.165942 4 O pz
# 64 -0.155813 3 C s 40 0.145291 2 O px
# 130 0.140717 5 C s 95 0.130792 4 O py
# 92 0.119017 4 O pz 32 0.118074 2 O px
#
# Vector 30 Occ=2.000000D+00 E=-5.041793D-01
# MO Center= 9.6D-01, -2.7D-01, 4.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.218454 9 F py 244 0.186325 9 F py
# 297 -0.182778 11 O px 296 0.155210 11 O s
# 236 0.152747 9 F py 300 0.147302 11 O s
# 301 -0.133278 11 O px 97 -0.127873 4 O s
# 293 -0.128502 11 O px 268 0.122360 10 F px
#
# Vector 31 Occ=2.000000D+00 E=-4.916749D-01
# MO Center= 1.1D+00, 3.4D-01, -2.8D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.199935 9 F pz 268 0.195779 10 F px
# 183 0.191636 7 F pz 245 0.170136 9 F pz
# 153 -0.168323 6 F py 272 0.167849 10 F px
# 187 0.161219 7 F pz 72 -0.156123 3 C s
# 157 -0.145864 6 F py 237 0.139905 9 F pz
#
# Vector 32 Occ=2.000000D+00 E=-4.820169D-01
# MO Center= -8.0D-01, -1.2D-03, -1.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.185608 7 F px 72 0.168772 3 C s
# 185 0.164073 7 F px 152 0.143775 6 F px
# 217 -0.137131 8 C s 269 -0.133774 10 F py
# 97 -0.132794 4 O s 177 0.129752 7 F px
# 321 0.126197 12 H s 156 0.123969 6 F px
#
# Vector 33 Occ=2.000000D+00 E=-4.666276D-01
# MO Center= 1.2D+00, 1.1D-01, 6.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -0.286897 5 C s 72 0.270204 3 C s
# 269 -0.270884 10 F py 273 -0.232580 10 F py
# 240 0.189839 9 F py 265 -0.189092 10 F py
# 244 0.162941 9 F py 236 0.132386 9 F py
# 241 -0.126972 9 F pz 73 0.125822 3 C px
#
# Vector 34 Occ=2.000000D+00 E=-4.621072D-01
# MO Center= 6.1D-01, 5.5D-01, -6.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.299083 6 F px 156 0.255755 6 F px
# 181 -0.231333 7 F px 148 0.208978 6 F px
# 185 -0.196613 7 F px 177 -0.161462 7 F px
# 183 -0.126657 7 F pz 187 -0.109054 7 F pz
# 268 0.101559 10 F px 270 -0.092834 10 F pz
#
# Vector 35 Occ=2.000000D+00 E=-4.495021D-01
# MO Center= -2.0D-01, -3.4D-03, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.187526 9 F pz 245 0.165389 9 F pz
# 152 0.158926 6 F px 153 0.152543 6 F py
# 126 0.147574 5 C s 156 0.139411 6 F px
# 157 0.135703 6 F py 96 0.134612 4 O pz
# 8 0.131687 1 C py 237 0.130900 9 F pz
#
# Vector 36 Occ=2.000000D+00 E=-4.415239D-01
# MO Center= 8.8D-01, -3.8D-02, 3.9D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.257950 10 F px 272 0.230797 10 F px
# 241 -0.206781 9 F pz 245 -0.182270 9 F pz
# 264 0.180523 10 F px 153 0.158563 6 F py
# 237 -0.143765 9 F pz 157 0.142209 6 F py
# 297 0.124747 11 O px 149 0.111222 6 F py
#
# Vector 37 Occ=2.000000D+00 E=-4.380829D-01
# MO Center= 2.4D-01, 6.4D-01, -3.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.283670 7 F pz 187 0.254273 7 F pz
# 179 0.198367 7 F pz 153 0.182421 6 F py
# 157 0.159763 6 F py 268 -0.139602 10 F px
# 149 0.126836 6 F py 272 -0.126134 10 F px
# 152 0.104425 6 F px 181 -0.100917 7 F px
#
# Vector 38 Occ=2.000000D+00 E=-4.289144D-01
# MO Center= 2.0D-01, -1.1D-01, 1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.171856 7 F pz 240 -0.165295 9 F py
# 297 -0.160142 11 O px 187 0.151814 7 F pz
# 244 -0.149771 9 F py 301 -0.136378 11 O px
# 241 -0.130840 9 F pz 153 0.128441 6 F py
# 300 0.128088 11 O s 179 0.119859 7 F pz
#
# Vector 39 Occ=2.000000D+00 E=-4.234399D-01
# MO Center= -2.3D-01, -1.7D-01, 1.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 -0.179178 9 F py 181 0.163752 7 F px
# 244 -0.161514 9 F py 297 -0.157323 11 O px
# 185 0.141266 7 F px 95 0.136594 4 O py
# 300 0.131630 11 O s 301 -0.126492 11 O px
# 236 -0.125197 9 F py 9 0.124169 1 C pz
#
# Vector 40 Occ=2.000000D+00 E=-4.025008D-01
# MO Center= -1.0D+00, -2.4D-01, -1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.278800 3 C s 130 -0.252727 5 C s
# 213 -0.158470 8 C s 94 0.144719 4 O px
# 8 0.136740 1 C py 321 -0.136553 12 H s
# 39 0.132622 2 O s 98 0.115391 4 O px
# 331 0.106306 13 H s 154 0.103736 6 F pz
#
# Vector 41 Occ=2.000000D+00 E=-3.857672D-01
# MO Center= -5.4D-01, -3.2D-01, -1.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.142790 2 O s 299 -0.138824 11 O pz
# 36 0.136922 2 O px 303 -0.129959 11 O pz
# 38 -0.128876 2 O pz 181 -0.127552 7 F px
# 40 0.123945 2 O px 185 -0.116878 7 F px
# 42 -0.114232 2 O pz 269 -0.112492 10 F py
#
# Vector 42 Occ=2.000000D+00 E=-3.729098D-01
# MO Center= 8.1D-01, -9.8D-01, 4.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.354067 11 O pz 303 0.323269 11 O pz
# 295 0.242837 11 O pz 130 0.240893 5 C s
# 217 -0.116031 8 C s 269 0.113678 10 F py
# 297 -0.111309 11 O px 301 -0.108323 11 O px
# 240 -0.105756 9 F py 273 0.102166 10 F py
#
# Vector 43 Occ=2.000000D+00 E=-3.421609D-01
# MO Center= -2.0D+00, -2.4D-01, -1.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.253557 2 O pz 42 0.236448 2 O pz
# 37 -0.202109 2 O py 96 -0.187420 4 O pz
# 41 -0.186391 2 O py 34 0.173091 2 O pz
# 100 -0.159127 4 O pz 33 -0.137854 2 O py
# 92 -0.127902 4 O pz 341 -0.120765 14 H s
#
# Vector 44 Occ=2.000000D+00 E=-3.175213D-01
# MO Center= -1.3D+00, 6.7D-01, 2.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.311298 4 O px 98 0.276795 4 O px
# 130 -0.232881 5 C s 90 0.215768 4 O px
# 95 0.197495 4 O py 99 0.181092 4 O py
# 72 0.162116 3 C s 123 0.140901 5 C px
# 91 0.137437 4 O py 37 0.121023 2 O py
#
# Vector 45 Occ=0.000000D+00 E=-4.511875D-02
# MO Center= -9.5D-01, 4.1D-01, -6.6D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.588038 3 C s 130 -0.506687 5 C s
# 213 0.433228 8 C s 71 -0.363274 3 C pz
# 70 0.284708 3 C py 67 -0.263770 3 C pz
# 73 0.242621 3 C px 100 0.233419 4 O pz
# 217 0.198049 8 C s 96 0.195363 4 O pz
#
# Vector 46 Occ=0.000000D+00 E=-1.921812D-02
# MO Center= 1.2D+00, -2.3D+00, 9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -2.182605 5 C s 72 2.063902 3 C s
# 353 1.450216 15 H s 14 -1.171314 1 C s
# 217 -1.039215 8 C s 73 1.022748 3 C px
# 343 0.654128 14 H s 131 0.586326 5 C px
# 219 0.557664 8 C py 352 0.553228 15 H s
#
# Vector 47 Occ=0.000000D+00 E=-8.031361D-03
# MO Center= -3.1D+00, -1.5D+00, -1.8D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.930839 1 C s 130 1.729707 5 C s
# 333 -1.355745 13 H s 323 -1.335027 12 H s
# 343 -1.271875 14 H s 72 -1.189145 3 C s
# 217 -1.046224 8 C s 10 0.903355 1 C s
# 43 -0.751807 2 O s 353 0.678928 15 H s
#
# Vector 48 Occ=0.000000D+00 E= 2.242252D-02
# MO Center= -2.4D+00, -8.8D-01, -7.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.204904 5 C s 217 -5.624868 8 C s
# 14 -2.743417 1 C s 133 1.932154 5 C pz
# 15 -1.586768 1 C px 343 1.435286 14 H s
# 323 -1.211525 12 H s 218 1.104480 8 C px
# 73 -0.938249 3 C px 220 0.926997 8 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.495308D-02
# MO Center= -2.5D+00, -8.6D-01, -5.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 3.633686 12 H s 217 -2.093038 8 C s
# 333 -1.710466 13 H s 343 -1.355000 14 H s
# 17 1.138118 1 C pz 16 1.122210 1 C py
# 73 0.901744 3 C px 72 0.856419 3 C s
# 75 -0.766947 3 C pz 133 0.642003 5 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.034195D-02
# MO Center= -3.1D+00, -9.3D-01, 5.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 343 -2.950439 14 H s 72 2.791557 3 C s
# 333 2.724969 13 H s 217 -1.731052 8 C s
# 218 1.019755 8 C px 73 0.998460 3 C px
# 130 -0.795219 5 C s 17 0.761275 1 C pz
# 14 -0.676651 1 C s 74 -0.607371 3 C py
#
# Vector 51 Occ=0.000000D+00 E= 3.865948D-02
# MO Center= 4.7D-01, 4.9D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.905005 3 C s 130 -2.424369 5 C s
# 323 1.993205 12 H s 333 -1.924986 13 H s
# 131 1.461300 5 C px 73 1.295515 3 C px
# 126 1.051591 5 C s 14 0.960696 1 C s
# 218 0.952092 8 C px 16 0.900765 1 C py
#
# Vector 52 Occ=0.000000D+00 E= 4.999446D-02
# MO Center= 5.7D-01, -2.0D-01, -3.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.876526 5 C s 72 -4.128865 3 C s
# 217 -3.396347 8 C s 73 -2.091192 3 C px
# 133 1.922462 5 C pz 220 1.612769 8 C pz
# 343 -1.482514 14 H s 126 -1.340139 5 C s
# 323 0.913467 12 H s 159 0.822735 6 F s
#
# Vector 53 Occ=0.000000D+00 E= 6.434960D-02
# MO Center= 8.9D-01, -1.6D-01, 2.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.706387 8 C s 130 -6.972847 5 C s
# 72 -4.829032 3 C s 218 -3.859257 8 C px
# 220 -2.798708 8 C pz 132 2.095927 5 C py
# 131 -2.015667 5 C px 133 -1.975154 5 C pz
# 14 1.864201 1 C s 73 -1.854619 3 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.430548D-02
# MO Center= -1.3D-01, -1.9D-01, -5.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.724161 5 C s 72 -3.512112 3 C s
# 133 2.362603 5 C pz 333 2.232245 13 H s
# 220 -1.774732 8 C pz 217 -1.760930 8 C s
# 343 -1.690916 14 H s 131 -1.457071 5 C px
# 218 1.389265 8 C px 15 1.243720 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 8.345034D-02
# MO Center= -4.3D-01, -5.4D-01, -1.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.749551 5 C s 73 -5.201020 3 C px
# 14 -3.552489 1 C s 132 3.124512 5 C py
# 219 -2.887873 8 C py 133 2.753053 5 C pz
# 16 -2.602920 1 C py 74 -2.603080 3 C py
# 353 -1.517472 15 H s 75 -1.495331 3 C pz
#
# Vector 56 Occ=0.000000D+00 E= 8.511930D-02
# MO Center= -1.0D+00, -7.7D-01, 5.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.505232 5 C s 72 -6.554839 3 C s
# 131 -4.366756 5 C px 333 -4.240685 13 H s
# 73 -3.364231 3 C px 16 2.117357 1 C py
# 220 -1.961985 8 C pz 75 1.888483 3 C pz
# 343 1.730181 14 H s 101 -1.593608 4 O s
#
# Vector 57 Occ=0.000000D+00 E= 8.693758D-02
# MO Center= -1.6D+00, 2.0D-01, -8.3D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.644280 5 C s 72 -7.208752 3 C s
# 73 -2.985831 3 C px 217 -2.439500 8 C s
# 323 2.448453 12 H s 74 2.261899 3 C py
# 343 -2.193644 14 H s 132 -2.152915 5 C py
# 101 -1.985740 4 O s 17 1.890555 1 C pz
#
# Vector 58 Occ=0.000000D+00 E= 9.379889D-02
# MO Center= 8.2D-01, -1.8D+00, 5.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.596047 8 C s 304 -3.758315 11 O s
# 14 3.676290 1 C s 72 -3.649626 3 C s
# 353 -3.054266 15 H s 213 2.530481 8 C s
# 219 -1.903822 8 C py 323 -1.793502 12 H s
# 73 -1.735793 3 C px 343 -1.647480 14 H s
#
# Vector 59 Occ=0.000000D+00 E= 1.010555D-01
# MO Center= -1.8D-01, -3.1D-01, -3.4D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.276166 5 C s 72 -9.968676 3 C s
# 217 -6.026155 8 C s 132 -4.121127 5 C py
# 74 2.549701 3 C py 131 -2.330629 5 C px
# 14 2.139935 1 C s 218 1.946721 8 C px
# 220 1.838766 8 C pz 73 -1.826091 3 C px
#
# Vector 60 Occ=0.000000D+00 E= 1.056934D-01
# MO Center= 6.7D-01, 3.1D-01, 1.1D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.493551 3 C s 219 -3.121523 8 C py
# 343 -2.750380 14 H s 131 1.940188 5 C px
# 14 1.760653 1 C s 220 1.271357 8 C pz
# 17 1.204098 1 C pz 188 1.019815 7 F s
# 126 -0.978832 5 C s 217 -0.954436 8 C s
#
# Vector 61 Occ=0.000000D+00 E= 1.088739D-01
# MO Center= -1.8D+00, -3.5D-01, -3.3D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.761620 5 C s 14 7.786059 1 C s
# 72 -6.949991 3 C s 131 -4.564269 5 C px
# 73 -4.440903 3 C px 323 -3.380149 12 H s
# 333 -3.072316 13 H s 219 2.163835 8 C py
# 43 -2.072043 2 O s 343 -1.979755 14 H s
#
# Vector 62 Occ=0.000000D+00 E= 1.142789D-01
# MO Center= -1.6D+00, -4.1D-01, -1.0D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.559086 1 C s 217 -7.084035 8 C s
# 343 -3.798005 14 H s 304 2.520359 11 O s
# 43 -2.303491 2 O s 131 2.001802 5 C px
# 133 -1.778383 5 C pz 333 -1.780821 13 H s
# 220 1.683144 8 C pz 68 1.620281 3 C s
#
# Vector 63 Occ=0.000000D+00 E= 1.233134D-01
# MO Center= -9.0D-02, 5.2D-02, -6.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 32.693638 5 C s 72 -18.160656 3 C s
# 217 -14.951957 8 C s 133 6.292293 5 C pz
# 14 3.739790 1 C s 219 -3.397548 8 C py
# 218 2.600016 8 C px 220 2.561373 8 C pz
# 188 -2.497010 7 F s 132 -2.395729 5 C py
#
# Vector 64 Occ=0.000000D+00 E= 1.295017D-01
# MO Center= -2.2D+00, -3.8D-01, -2.6D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.994238 5 C s 217 -8.403199 8 C s
# 323 -6.484149 12 H s 17 -4.271362 1 C pz
# 72 -4.088900 3 C s 343 3.748236 14 H s
# 74 3.652177 3 C py 14 3.343460 1 C s
# 16 -2.981850 1 C py 131 2.461298 5 C px
#
# Vector 65 Occ=0.000000D+00 E= 1.398766D-01
# MO Center= -1.6D+00, -7.4D-01, -3.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.921293 5 C s 217 -17.740835 8 C s
# 14 -5.735019 1 C s 218 3.983546 8 C px
# 333 3.929971 13 H s 16 -3.759989 1 C py
# 323 -3.407184 12 H s 74 -3.243129 3 C py
# 213 -2.797520 8 C s 133 2.701573 5 C pz
#
# Vector 66 Occ=0.000000D+00 E= 1.414447D-01
# MO Center= -1.0D+00, 6.5D-02, -5.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 15.162377 8 C s 72 -10.199699 3 C s
# 130 -9.601046 5 C s 131 -9.309664 5 C px
# 133 -4.805823 5 C pz 75 4.204811 3 C pz
# 333 3.761932 13 H s 132 3.632858 5 C py
# 14 3.089689 1 C s 220 -3.020525 8 C pz
#
# Vector 67 Occ=0.000000D+00 E= 1.512582D-01
# MO Center= -1.9D+00, -7.7D-01, -3.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.784636 3 C s 130 -16.750298 5 C s
# 217 -16.803795 8 C s 73 15.575788 3 C px
# 131 11.198756 5 C px 14 7.135685 1 C s
# 74 4.370487 3 C py 323 4.285339 12 H s
# 16 3.147367 1 C py 220 2.957299 8 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.638640D-01
# MO Center= -1.4D-01, 1.8D-01, 3.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 17.839954 5 C s 72 -12.942777 3 C s
# 73 -11.221536 3 C px 14 -8.842350 1 C s
# 131 -4.898050 5 C px 74 -3.452382 3 C py
# 16 -3.204737 1 C py 217 2.785283 8 C s
# 219 2.432845 8 C py 333 2.200423 13 H s
#
# Vector 69 Occ=0.000000D+00 E= 1.646100D-01
# MO Center= -3.7D-01, -3.7D-01, 2.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 33.430119 8 C s 72 -22.014159 3 C s
# 130 -19.606306 5 C s 131 -9.035678 5 C px
# 218 -7.077153 8 C px 14 6.507571 1 C s
# 133 -6.291527 5 C pz 220 -5.256793 8 C pz
# 219 3.964643 8 C py 132 3.910761 5 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.714474D-01
# MO Center= -8.7D-02, -4.9D-01, 3.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -10.837748 8 C s 72 10.743371 3 C s
# 131 5.071647 5 C px 130 -3.312826 5 C s
# 132 -3.020163 5 C py 352 2.307126 15 H s
# 73 2.245282 3 C px 333 2.140711 13 H s
# 220 2.078411 8 C pz 343 -1.911493 14 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.736632D-01
# MO Center= -1.7D+00, -2.7D-01, 5.3D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.584204 3 C s 130 -8.828959 5 C s
# 131 7.949925 5 C px 217 -6.186341 8 C s
# 73 5.833530 3 C px 75 -3.628485 3 C pz
# 219 -2.702049 8 C py 133 2.312580 5 C pz
# 343 -2.152512 14 H s 332 -1.981055 13 H s
#
# Vector 72 Occ=0.000000D+00 E= 1.836955D-01
# MO Center= -1.3D+00, -5.2D-01, -6.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 62.796547 5 C s 72 -36.100138 3 C s
# 73 -25.471098 3 C px 14 -13.409859 1 C s
# 131 -11.209904 5 C px 217 -8.256153 8 C s
# 74 -7.273997 3 C py 133 6.579418 5 C pz
# 16 -4.339521 1 C py 15 -4.075690 1 C px
#
# Vector 73 Occ=0.000000D+00 E= 2.016227D-01
# MO Center= 4.8D-02, -4.7D-01, 4.3D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.227819 5 C s 73 -6.875671 3 C px
# 14 -6.811838 1 C s 217 -5.600883 8 C s
# 74 -4.534442 3 C py 133 4.105736 5 C pz
# 43 -3.755224 2 O s 213 -2.808219 8 C s
# 126 2.201698 5 C s 10 1.906224 1 C s
#
# Vector 74 Occ=0.000000D+00 E= 2.119665D-01
# MO Center= -4.4D-01, 8.2D-02, 1.9D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.326872 3 C s 73 -5.954219 3 C px
# 130 3.826718 5 C s 213 3.478031 8 C s
# 10 3.275078 1 C s 126 -3.209462 5 C s
# 217 2.710183 8 C s 132 2.338285 5 C py
# 43 -2.319931 2 O s 72 -2.245809 3 C s
#
# Vector 75 Occ=0.000000D+00 E= 2.125491D-01
# MO Center= -5.4D-01, -1.2D-01, -8.2D-02, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.814262 8 C s 72 -8.855843 3 C s
# 73 -6.108542 3 C px 68 3.435943 3 C s
# 14 3.408681 1 C s 131 -3.353183 5 C px
# 218 -3.352560 8 C px 10 2.956968 1 C s
# 213 -2.108929 8 C s 132 1.894397 5 C py
#
# Vector 76 Occ=0.000000D+00 E= 2.298128D-01
# MO Center= 5.1D-02, -5.3D-01, 4.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.495517 3 C s 130 -5.559705 5 C s
# 217 -5.376705 8 C s 131 4.682223 5 C px
# 14 -3.458107 1 C s 73 2.948426 3 C px
# 101 2.481908 4 O s 220 2.223032 8 C pz
# 126 -1.970316 5 C s 307 -1.711940 11 O pz
#
# Vector 77 Occ=0.000000D+00 E= 2.366767D-01
# MO Center= 2.6D-02, 2.7D-01, 3.7D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 46.629652 5 C s 72 -35.627633 3 C s
# 73 -10.989675 3 C px 217 -9.973241 8 C s
# 131 -7.635100 5 C px 133 5.468008 5 C pz
# 43 2.586471 2 O s 75 2.385309 3 C pz
# 126 -2.221067 5 C s 132 -2.159925 5 C py
#
# Vector 78 Occ=0.000000D+00 E= 2.474042D-01
# MO Center= -4.0D-02, -2.1D-01, -1.1D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.813245 5 C s 217 -9.972050 8 C s
# 14 -6.961830 1 C s 72 5.033293 3 C s
# 133 3.720285 5 C pz 74 -3.155540 3 C py
# 213 2.974673 8 C s 219 -2.493600 8 C py
# 73 -2.176021 3 C px 16 -1.905117 1 C py
#
# Vector 79 Occ=0.000000D+00 E= 2.516115D-01
# MO Center= -7.6D-01, -3.2D-01, -3.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.115445 1 C s 130 -6.721092 5 C s
# 10 3.701499 1 C s 73 3.082534 3 C px
# 342 -2.983146 14 H s 45 2.580817 2 O py
# 343 -2.366649 14 H s 15 2.266287 1 C px
# 332 -2.194908 13 H s 17 1.774080 1 C pz
#
# Vector 80 Occ=0.000000D+00 E= 2.606575D-01
# MO Center= 4.5D-01, 2.6D-01, -7.2D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 15.634913 8 C s 126 7.839187 5 C s
# 72 -7.578357 3 C s 130 -5.464535 5 C s
# 73 -4.480422 3 C px 131 -4.362847 5 C px
# 220 -3.216793 8 C pz 133 -2.939227 5 C pz
# 188 -2.648727 7 F s 218 -2.640362 8 C px
#
# Vector 81 Occ=0.000000D+00 E= 2.727031D-01
# MO Center= 1.3D-01, 2.7D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.854000 8 C s 130 -8.300092 5 C s
# 14 -7.800470 1 C s 126 -5.572945 5 C s
# 68 4.864548 3 C s 131 -4.875638 5 C px
# 72 -3.812440 3 C s 213 -2.919507 8 C s
# 220 -2.766285 8 C pz 10 -2.724360 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 2.763594D-01
# MO Center= 3.0D-01, -5.8D-01, -1.2D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 29.027732 5 C s 72 -11.828220 3 C s
# 14 -8.706177 1 C s 213 8.242622 8 C s
# 217 -8.162680 8 C s 133 5.358675 5 C pz
# 73 -5.119829 3 C px 74 -3.150375 3 C py
# 131 -3.142237 5 C px 218 2.736361 8 C px
#
# Vector 83 Occ=0.000000D+00 E= 2.817021D-01
# MO Center= -9.0D-01, -3.7D-01, -8.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.630720 1 C s 217 -9.580414 8 C s
# 43 -7.519713 2 O s 10 7.185841 1 C s
# 44 3.914317 2 O px 130 3.906874 5 C s
# 72 3.056796 3 C s 73 2.604074 3 C px
# 323 -2.308317 12 H s 68 -2.060208 3 C s
#
# Vector 84 Occ=0.000000D+00 E= 2.898116D-01
# MO Center= 1.8D-01, 2.2D-01, 2.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.597660 3 C s 130 -11.442689 5 C s
# 131 6.230680 5 C px 73 3.542581 3 C px
# 75 -3.354873 3 C pz 126 3.019613 5 C s
# 219 -2.898301 8 C py 101 2.196489 4 O s
# 275 1.979595 10 F s 217 -1.816844 8 C s
#
# Vector 85 Occ=0.000000D+00 E= 2.929352D-01
# MO Center= -3.6D-01, 8.0D-02, 2.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -45.087847 5 C s 72 42.178749 3 C s
# 73 20.923231 3 C px 131 11.100212 5 C px
# 213 -6.345220 8 C s 304 5.203605 11 O s
# 217 -4.400795 8 C s 133 -3.574365 5 C pz
# 75 -3.153236 3 C pz 101 -3.145208 4 O s
#
# Vector 86 Occ=0.000000D+00 E= 3.024577D-01
# MO Center= -1.1D+00, 7.3D-01, 1.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.891003 8 C s 72 -8.578297 3 C s
# 101 4.641777 4 O s 73 -4.103059 3 C px
# 14 4.074829 1 C s 10 3.777035 1 C s
# 74 -3.604865 3 C py 304 -3.506171 11 O s
# 131 -3.198751 5 C px 43 -2.885090 2 O s
#
# Vector 87 Occ=0.000000D+00 E= 3.121646D-01
# MO Center= -1.1D+00, 4.1D-01, 4.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.908854 1 C s 72 4.526754 3 C s
# 101 -4.311359 4 O s 75 4.111180 3 C pz
# 213 -3.210215 8 C s 343 -3.100643 14 H s
# 217 -2.555516 8 C s 74 2.341048 3 C py
# 68 -2.297131 3 C s 126 2.207368 5 C s
#
# Vector 88 Occ=0.000000D+00 E= 3.169759D-01
# MO Center= -5.9D-02, -8.6D-02, 1.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 28.355164 3 C s 14 -9.031422 1 C s
# 130 -8.731857 5 C s 217 -6.994562 8 C s
# 43 -6.646349 2 O s 131 5.320228 5 C px
# 74 -4.675388 3 C py 75 -2.952489 3 C pz
# 15 -2.925511 1 C px 219 -2.858888 8 C py
#
# Vector 89 Occ=0.000000D+00 E= 3.238312D-01
# MO Center= 5.2D-01, 6.0D-02, 5.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.581530 5 C s 217 -2.847963 8 C s
# 68 -2.519413 3 C s 218 2.088234 8 C px
# 220 -2.019193 8 C pz 101 1.840823 4 O s
# 323 -1.718299 12 H s 16 -1.594633 1 C py
# 246 -1.601353 9 F s 133 1.577608 5 C pz
#
# Vector 90 Occ=0.000000D+00 E= 3.293542D-01
# MO Center= 7.3D-01, -2.2D-01, 3.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.611308 3 C s 304 -8.162012 11 O s
# 73 5.905283 3 C px 14 -5.781453 1 C s
# 131 5.723030 5 C px 130 -4.257062 5 C s
# 219 -3.920969 8 C py 217 -3.657468 8 C s
# 352 3.232567 15 H s 10 -3.191421 1 C s
#
# Vector 91 Occ=0.000000D+00 E= 3.325258D-01
# MO Center= 2.0D-01, -2.0D-01, -1.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.765051 5 C s 72 -15.728941 3 C s
# 304 -5.695995 11 O s 73 -5.524080 3 C px
# 131 -4.954587 5 C px 14 4.099222 1 C s
# 213 4.033505 8 C s 132 -3.641605 5 C py
# 101 -2.371027 4 O s 332 -2.196803 13 H s
#
# Vector 92 Occ=0.000000D+00 E= 3.399205D-01
# MO Center= 1.2D+00, -9.5D-02, 3.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.333554 5 C s 217 -5.276437 8 C s
# 73 -5.122697 3 C px 218 4.098585 8 C px
# 14 -3.656859 1 C s 304 3.644480 11 O s
# 246 -3.014833 9 F s 43 -2.617899 2 O s
# 68 2.564334 3 C s 74 -2.352177 3 C py
#
# Vector 93 Occ=0.000000D+00 E= 3.520433D-01
# MO Center= -5.7D-01, -8.8D-02, -3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 6.483328 3 C px 72 6.036525 3 C s
# 217 -5.716543 8 C s 213 -4.081237 8 C s
# 44 -3.308048 2 O px 130 -3.162361 5 C s
# 126 2.698895 5 C s 10 -2.265339 1 C s
# 133 2.035145 5 C pz 102 -2.019480 4 O px
#
# Vector 94 Occ=0.000000D+00 E= 3.544842D-01
# MO Center= 4.9D-01, 5.4D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.272402 3 C s 217 -7.475497 8 C s
# 43 -5.921638 2 O s 73 4.145178 3 C px
# 126 3.718493 5 C s 75 -3.599158 3 C pz
# 130 -3.308052 5 C s 131 3.140810 5 C px
# 132 -2.995523 5 C py 133 2.383674 5 C pz
#
# Vector 95 Occ=0.000000D+00 E= 3.587907D-01
# MO Center= 3.6D-01, 5.1D-01, -3.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.705702 5 C s 217 -10.207176 8 C s
# 133 5.218750 5 C pz 131 4.343054 5 C px
# 43 -3.983399 2 O s 73 -2.969980 3 C px
# 132 -2.522153 5 C py 10 2.466719 1 C s
# 101 -2.282816 4 O s 126 -2.208066 5 C s
#
# Vector 96 Occ=0.000000D+00 E= 3.667073D-01
# MO Center= 5.2D-01, 1.4D-01, 5.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.802811 3 C s 73 6.595180 3 C px
# 131 6.321509 5 C px 126 -5.624519 5 C s
# 217 -4.643457 8 C s 74 3.378366 3 C py
# 132 -3.243419 5 C py 44 -2.971741 2 O px
# 275 -2.976196 10 F s 220 2.746287 8 C pz
#
# Vector 97 Occ=0.000000D+00 E= 3.721376D-01
# MO Center= 1.5D-01, 3.4D-01, -2.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.801125 5 C s 217 -16.595706 8 C s
# 14 -8.354768 1 C s 73 -8.210193 3 C px
# 304 4.733949 11 O s 74 -4.443326 3 C py
# 132 -3.544433 5 C py 220 2.895287 8 C pz
# 219 2.435102 8 C py 15 -2.389474 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 3.827068D-01
# MO Center= 3.5D-01, 3.1D-01, -5.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.806756 5 C s 73 -6.770710 3 C px
# 133 5.695533 5 C pz 74 -5.101941 3 C py
# 217 -4.878072 8 C s 132 4.135724 5 C py
# 72 -4.018804 3 C s 213 3.414119 8 C s
# 219 -3.044345 8 C py 75 -2.364335 3 C pz
#
# Vector 99 Occ=0.000000D+00 E= 3.935006D-01
# MO Center= 5.3D-01, -1.1D-01, 2.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 34.850134 8 C s 130 -21.625020 5 C s
# 304 -12.990707 11 O s 72 -6.183305 3 C s
# 218 -6.070181 8 C px 352 5.867033 15 H s
# 14 -5.370057 1 C s 132 5.175817 5 C py
# 73 -5.137425 3 C px 220 -4.671412 8 C pz
#
# Vector 100 Occ=0.000000D+00 E= 4.062317D-01
# MO Center= 3.3D-01, 5.8D-01, -7.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 41.228086 5 C s 72 -23.875541 3 C s
# 131 -11.429638 5 C px 73 -8.571081 3 C px
# 217 -5.909168 8 C s 74 -5.464329 3 C py
# 304 -5.019434 11 O s 188 -3.755952 7 F s
# 43 -3.382711 2 O s 133 3.348209 5 C pz
#
# Vector 101 Occ=0.000000D+00 E= 4.148234D-01
# MO Center= -1.5D+00, -5.7D-01, -4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 17.419903 5 C s 72 -12.969284 3 C s
# 73 -5.622689 3 C px 131 -4.096096 5 C px
# 159 -2.772671 6 F s 217 -2.304215 8 C s
# 304 2.205953 11 O s 342 -2.043399 14 H s
# 16 -1.762414 1 C py 275 -1.744000 10 F s
#
# Vector 102 Occ=0.000000D+00 E= 4.233207D-01
# MO Center= 1.4D-01, 4.5D-03, 2.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.190664 3 C s 217 -17.205826 8 C s
# 130 -9.873357 5 C s 131 7.830689 5 C px
# 304 6.910069 11 O s 43 -6.140216 2 O s
# 73 5.825750 3 C px 218 3.465964 8 C px
# 14 -3.279992 1 C s 219 -2.922705 8 C py
#
# Vector 103 Occ=0.000000D+00 E= 4.329111D-01
# MO Center= 8.5D-01, 2.7D-01, 5.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 22.308352 8 C s 72 -17.658700 3 C s
# 130 -9.196391 5 C s 43 6.847597 2 O s
# 131 -6.166244 5 C px 275 -5.869628 10 F s
# 73 -5.694645 3 C px 133 -4.356339 5 C pz
# 68 -4.177041 3 C s 213 4.120000 8 C s
#
# Vector 104 Occ=0.000000D+00 E= 4.372073D-01
# MO Center= -3.0D-01, 1.5D-01, 1.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.609257 3 C s 217 -15.767672 8 C s
# 131 9.155883 5 C px 73 8.400472 3 C px
# 126 -7.984895 5 C s 130 -5.633417 5 C s
# 68 5.576875 3 C s 246 3.969593 9 F s
# 101 -3.387022 4 O s 220 3.032223 8 C pz
#
# Vector 105 Occ=0.000000D+00 E= 4.486819D-01
# MO Center= -9.2D-01, -2.0D-03, -3.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.999377 5 C s 73 -5.724178 3 C px
# 72 -5.567948 3 C s 188 4.132751 7 F s
# 352 4.132201 15 H s 305 -3.834190 11 O px
# 159 -3.621787 6 F s 43 -3.086856 2 O s
# 68 2.768220 3 C s 190 -2.772014 7 F py
#
# Vector 106 Occ=0.000000D+00 E= 4.660357D-01
# MO Center= 6.3D-01, 6.7D-01, -2.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 63.087058 5 C s 72 -43.183145 3 C s
# 73 -20.318758 3 C px 217 -8.542364 8 C s
# 131 -8.472270 5 C px 188 -7.152571 7 F s
# 133 6.740682 5 C pz 14 -5.705825 1 C s
# 101 4.777511 4 O s 213 -4.210673 8 C s
#
# Vector 107 Occ=0.000000D+00 E= 4.798753D-01
# MO Center= -4.1D-01, -9.6D-01, 2.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.434114 5 C s 352 -7.592382 15 H s
# 72 7.457918 3 C s 73 6.848337 3 C px
# 130 -6.140374 5 C s 304 5.211749 11 O s
# 217 -4.348330 8 C s 44 3.909548 2 O px
# 68 -3.866102 3 C s 159 -3.838539 6 F s
#
# Vector 108 Occ=0.000000D+00 E= 4.826530D-01
# MO Center= -6.7D-01, -5.7D-01, -5.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.863157 5 C s 217 -12.542207 8 C s
# 304 5.791779 11 O s 159 -5.628789 6 F s
# 44 5.294640 2 O px 101 -4.888997 4 O s
# 68 4.071274 3 C s 73 -3.865716 3 C px
# 133 3.570041 5 C pz 10 3.500334 1 C s
#
# Vector 109 Occ=0.000000D+00 E= 4.933609D-01
# MO Center= -6.4D-01, -3.9D-01, 3.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.002640 5 C s 130 7.657467 5 C s
# 217 -6.687032 8 C s 101 -5.292402 4 O s
# 213 -5.317823 8 C s 72 4.299219 3 C s
# 352 -4.076253 15 H s 73 -3.844458 3 C px
# 10 3.027908 1 C s 275 2.995704 10 F s
#
# Vector 110 Occ=0.000000D+00 E= 5.110339D-01
# MO Center= -7.1D-01, -7.3D-01, 3.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.188168 5 C s 72 -11.757143 3 C s
# 68 10.989766 3 C s 73 -9.903608 3 C px
# 213 6.143427 8 C s 14 -5.312044 1 C s
# 131 -4.139852 5 C px 126 -4.026511 5 C s
# 352 -3.838953 15 H s 74 -3.703584 3 C py
#
# Vector 111 Occ=0.000000D+00 E= 5.136760D-01
# MO Center= -1.2D+00, -4.0D-02, -4.0D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.470623 5 C s 68 -7.575789 3 C s
# 213 -6.076022 8 C s 72 -5.801513 3 C s
# 217 -5.469652 8 C s 14 -4.820161 1 C s
# 159 -4.476245 6 F s 43 4.439160 2 O s
# 10 3.967235 1 C s 304 3.108978 11 O s
#
# Vector 112 Occ=0.000000D+00 E= 5.265055D-01
# MO Center= -2.8D+00, -7.9D-01, 8.0D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.623797 5 C s 72 -11.067518 3 C s
# 73 -7.841759 3 C px 14 -7.734564 1 C s
# 10 6.594166 1 C s 68 4.856827 3 C s
# 131 -3.610606 5 C px 217 -3.197431 8 C s
# 74 -2.887393 3 C py 11 -2.748525 1 C px
#
# Vector 113 Occ=0.000000D+00 E= 5.372995D-01
# MO Center= -2.4D+00, -3.3D-01, -6.5D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.162484 1 C s 130 -10.445538 5 C s
# 14 5.605593 1 C s 72 5.096484 3 C s
# 73 4.567283 3 C px 332 -3.699193 13 H s
# 43 -3.573647 2 O s 6 -3.305090 1 C s
# 131 3.233384 5 C px 74 2.795713 3 C py
#
# Vector 114 Occ=0.000000D+00 E= 5.549776D-01
# MO Center= -2.2D+00, -6.9D-01, 9.2D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.451100 1 C s 130 -9.817262 5 C s
# 14 8.061948 1 C s 72 8.016192 3 C s
# 213 -5.685593 8 C s 342 -4.453743 14 H s
# 44 3.820278 2 O px 6 -3.135997 1 C s
# 127 3.077878 5 C px 43 -3.047319 2 O s
#
# Vector 115 Occ=0.000000D+00 E= 5.653623D-01
# MO Center= -7.5D-01, -7.1D-01, 1.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.485610 5 C s 130 -5.838000 5 C s
# 217 5.772900 8 C s 10 -4.832534 1 C s
# 101 -2.466818 4 O s 14 -2.444744 1 C s
# 12 2.410874 1 C py 68 2.325739 3 C s
# 43 2.081332 2 O s 214 1.959836 8 C px
#
# Vector 116 Occ=0.000000D+00 E= 5.884550D-01
# MO Center= -5.8D-01, -6.7D-01, 2.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.756986 5 C s 217 -13.161721 8 C s
# 68 -10.942751 3 C s 10 -7.375524 1 C s
# 213 -5.675076 8 C s 14 -5.045387 1 C s
# 127 -4.654024 5 C px 43 4.405034 2 O s
# 275 3.482801 10 F s 69 -3.213505 3 C px
#
# Vector 117 Occ=0.000000D+00 E= 5.928830D-01
# MO Center= -1.9D+00, -6.2D-01, -1.6D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.565815 1 C s 14 11.349760 1 C s
# 72 -9.220914 3 C s 130 7.212028 5 C s
# 44 4.189179 2 O px 332 -4.054740 13 H s
# 73 -4.033046 3 C px 43 -3.985834 2 O s
# 6 -3.025917 1 C s 322 -2.772627 12 H s
#
# Vector 118 Occ=0.000000D+00 E= 6.051568D-01
# MO Center= -5.4D-01, -2.2D-01, -9.9D-03, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.686676 3 C s 130 -7.808859 5 C s
# 14 -6.522239 1 C s 217 -6.527348 8 C s
# 131 5.731630 5 C px 10 -4.749058 1 C s
# 68 4.736193 3 C s 73 4.705179 3 C px
# 126 4.525825 5 C s 213 -3.882399 8 C s
#
# Vector 119 Occ=0.000000D+00 E= 6.255893D-01
# MO Center= -1.8D-01, -3.6D-01, -3.9D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -13.101932 8 C s 130 12.974582 5 C s
# 217 -7.662655 8 C s 126 5.684145 5 C s
# 127 4.389652 5 C px 159 -4.308417 6 F s
# 72 -4.206697 3 C s 304 3.895209 11 O s
# 69 3.729491 3 C px 128 -3.748125 5 C py
#
# Vector 120 Occ=0.000000D+00 E= 6.508854D-01
# MO Center= -1.7D-01, -3.5D-01, 4.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 13.408925 8 C s 130 8.602364 5 C s
# 68 4.387465 3 C s 217 -4.145893 8 C s
# 10 -4.110347 1 C s 209 -3.694903 8 C s
# 128 -3.624159 5 C py 14 -3.568674 1 C s
# 72 3.529463 3 C s 74 -3.395724 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 6.620079D-01
# MO Center= -1.9D-02, 1.3D-01, 5.6D-03, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -14.140146 5 C s 68 13.829282 3 C s
# 213 13.351262 8 C s 217 8.507894 8 C s
# 73 -5.427638 3 C px 127 3.977815 5 C px
# 72 -3.840426 3 C s 14 -3.581582 1 C s
# 130 -3.236105 5 C s 209 -3.222337 8 C s
#
# Vector 122 Occ=0.000000D+00 E= 6.730355D-01
# MO Center= -7.1D-02, 2.9D-01, 1.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 22.429528 5 C s 72 14.175021 3 C s
# 130 -13.328497 5 C s 213 -12.168856 8 C s
# 68 11.346084 3 C s 101 -5.556895 4 O s
# 122 -5.518517 5 C s 73 4.809925 3 C px
# 188 -4.230895 7 F s 131 3.974727 5 C px
#
# Vector 123 Occ=0.000000D+00 E= 6.752341D-01
# MO Center= 1.7D-01, 5.6D-01, -6.7D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -22.356388 5 C s 68 21.553339 3 C s
# 213 -21.520975 8 C s 72 19.778097 3 C s
# 126 -15.884468 5 C s 188 6.576767 7 F s
# 101 -6.274646 4 O s 73 5.967388 3 C px
# 159 5.976868 6 F s 209 5.705208 8 C s
#
# Vector 124 Occ=0.000000D+00 E= 6.980645D-01
# MO Center= -1.9D-01, 4.0D-01, -3.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 25.550594 5 C s 213 -19.315987 8 C s
# 130 -16.457557 5 C s 72 13.896773 3 C s
# 122 -6.279212 5 C s 275 6.128334 10 F s
# 209 4.997473 8 C s 73 4.215597 3 C px
# 43 -4.137248 2 O s 70 -4.047740 3 C py
#
# Vector 125 Occ=0.000000D+00 E= 7.022578D-01
# MO Center= 3.4D-01, -2.6D-01, -3.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 16.491406 8 C s 126 -9.317857 5 C s
# 304 -8.951050 11 O s 217 7.336517 8 C s
# 130 -4.729402 5 C s 216 -4.364844 8 C pz
# 44 4.331351 2 O px 10 4.173583 1 C s
# 209 -3.928097 8 C s 246 -3.840838 9 F s
#
# Vector 126 Occ=0.000000D+00 E= 7.282840D-01
# MO Center= -5.4D-01, -2.7D-02, -4.2D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.411783 3 C s 213 -11.853115 8 C s
# 10 -10.086660 1 C s 126 -4.629714 5 C s
# 44 -4.572034 2 O px 275 4.512440 10 F s
# 72 -4.423680 3 C s 127 4.179397 5 C px
# 129 4.000921 5 C pz 214 3.585779 8 C px
#
# Vector 127 Occ=0.000000D+00 E= 7.558074D-01
# MO Center= -1.3D+00, -4.2D-01, -7.3D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 18.094087 1 C s 43 -16.082917 2 O s
# 126 -14.929811 5 C s 68 12.174271 3 C s
# 130 10.424686 5 C s 217 -6.416250 8 C s
# 6 -5.207688 1 C s 72 4.672917 3 C s
# 11 4.542237 1 C px 44 3.643846 2 O px
#
# Vector 128 Occ=0.000000D+00 E= 7.681529D-01
# MO Center= -1.6D+00, -8.3D-01, 8.3D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.366127 5 C s 217 6.658619 8 C s
# 72 -5.792390 3 C s 43 -5.432261 2 O s
# 304 -4.918587 11 O s 14 -4.703530 1 C s
# 352 4.639167 15 H s 73 -4.498048 3 C px
# 130 4.341325 5 C s 305 -4.058097 11 O px
#
# Vector 129 Occ=0.000000D+00 E= 7.900094D-01
# MO Center= -1.2D-01, -2.7D-01, 6.5D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.506098 1 C s 130 -6.637853 5 C s
# 44 5.229763 2 O px 275 3.632151 10 F s
# 159 -3.499764 6 F s 217 3.451415 8 C s
# 43 -3.386818 2 O s 213 -3.330957 8 C s
# 126 3.180787 5 C s 6 -3.137710 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 8.112537D-01
# MO Center= -7.3D-01, -8.6D-01, -6.9D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.287515 5 C s 72 -13.593437 3 C s
# 126 12.113408 5 C s 43 6.517457 2 O s
# 68 -6.539257 3 C s 217 -5.382875 8 C s
# 69 -5.346726 3 C px 10 -5.091934 1 C s
# 71 4.838632 3 C pz 128 -4.856580 5 C py
#
# Vector 131 Occ=0.000000D+00 E= 8.242137D-01
# MO Center= 5.7D-01, -5.3D-01, 3.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.208248 3 C s 130 -9.578412 5 C s
# 213 -6.105810 8 C s 159 -4.728370 6 F s
# 10 4.100893 1 C s 246 3.979311 9 F s
# 188 3.486166 7 F s 214 -3.472514 8 C px
# 131 2.937739 5 C px 73 2.785641 3 C px
#
# Vector 132 Occ=0.000000D+00 E= 8.419506D-01
# MO Center= -2.7D+00, -8.0D-01, -1.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.075096 5 C s 217 -5.218178 8 C s
# 126 -3.257787 5 C s 188 2.215141 7 F s
# 73 -2.079090 3 C px 128 -1.871361 5 C py
# 129 -1.857788 5 C pz 101 -1.839706 4 O s
# 159 -1.545727 6 F s 133 1.462967 5 C pz
#
# Vector 133 Occ=0.000000D+00 E= 8.484642D-01
# MO Center= -1.2D+00, -4.4D-01, -1.7D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 14.084797 5 C s 130 -9.914540 5 C s
# 68 -8.286286 3 C s 69 -7.764424 3 C px
# 14 6.550231 1 C s 217 5.733630 8 C s
# 44 4.671664 2 O px 70 -4.192056 3 C py
# 127 -3.863626 5 C px 128 3.870383 5 C py
#
# Vector 134 Occ=0.000000D+00 E= 8.944273D-01
# MO Center= -1.8D-02, -3.0D-01, 1.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.628966 8 C s 10 5.514998 1 C s
# 126 5.524283 5 C s 213 4.881538 8 C s
# 43 -4.418367 2 O s 159 -4.076400 6 F s
# 44 3.131281 2 O px 72 -3.125200 3 C s
# 73 -2.802512 3 C px 275 -2.810934 10 F s
#
# Vector 135 Occ=0.000000D+00 E= 9.151890D-01
# MO Center= -7.0D-01, -4.2D-01, 6.0D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.725804 5 C s 217 8.138935 8 C s
# 72 -6.347334 3 C s 304 -5.268756 11 O s
# 68 -4.824813 3 C s 97 -3.794347 4 O s
# 69 -3.721203 3 C px 10 3.423594 1 C s
# 73 -3.267929 3 C px 70 2.641281 3 C py
#
# Vector 136 Occ=0.000000D+00 E= 9.514835D-01
# MO Center= -4.4D-01, -5.9D-01, 8.9D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.594517 8 C s 126 -3.699980 5 C s
# 68 3.595038 3 C s 304 -3.537370 11 O s
# 127 3.198271 5 C px 72 -2.920112 3 C s
# 217 2.711905 8 C s 69 2.220840 3 C px
# 14 2.196962 1 C s 246 -1.935547 9 F s
#
# Vector 137 Occ=0.000000D+00 E= 9.774372D-01
# MO Center= -5.8D-01, -6.8D-01, 5.5D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.173125 8 C s 304 -5.125148 11 O s
# 217 2.881931 8 C s 126 -2.541336 5 C s
# 39 2.377832 2 O s 215 -2.355180 8 C py
# 127 -2.249931 5 C px 214 2.194908 8 C px
# 246 -1.988776 9 F s 216 -1.861305 8 C pz
#
# Vector 138 Occ=0.000000D+00 E= 1.013682D+00
# MO Center= -5.5D-01, -7.6D-01, -6.0D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.687390 8 C s 72 -6.115777 3 C s
# 130 -4.100685 5 C s 215 -3.024627 8 C py
# 300 -2.985335 11 O s 304 -2.794139 11 O s
# 131 -2.267172 5 C px 220 -2.069898 8 C pz
# 218 -1.872055 8 C px 43 1.691652 2 O s
#
# Vector 139 Occ=0.000000D+00 E= 1.027061D+00
# MO Center= -2.0D+00, -8.4D-01, -6.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.516716 3 C s 126 -5.280843 5 C s
# 127 3.420492 5 C px 217 2.815585 8 C s
# 39 -2.290893 2 O s 97 -2.284922 4 O s
# 130 -2.145856 5 C s 13 -1.913328 1 C pz
# 69 1.496362 3 C px 72 -1.500522 3 C s
#
# Vector 140 Occ=0.000000D+00 E= 1.041428D+00
# MO Center= -1.0D+00, -5.3D-01, 3.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.951759 5 C s 304 4.498875 11 O s
# 68 -4.043124 3 C s 101 3.360128 4 O s
# 215 2.677158 8 C py 128 -2.495968 5 C py
# 43 -2.460777 2 O s 214 2.177200 8 C px
# 275 -2.105061 10 F s 39 2.082645 2 O s
#
# Vector 141 Occ=0.000000D+00 E= 1.053362D+00
# MO Center= -1.2D+00, -5.3D-01, -1.2D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.964640 3 C s 43 -5.017533 2 O s
# 73 3.124539 3 C px 130 -3.049649 5 C s
# 72 2.577176 3 C s 97 -2.485354 4 O s
# 14 1.950129 1 C s 214 1.613800 8 C px
# 64 -1.568964 3 C s 304 -1.482738 11 O s
#
# Vector 142 Occ=0.000000D+00 E= 1.063539D+00
# MO Center= -1.6D+00, 9.1D-02, 3.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.360393 3 C s 130 -6.638299 5 C s
# 101 4.364942 4 O s 97 4.207425 4 O s
# 73 4.108415 3 C px 304 -3.562718 11 O s
# 300 2.884601 11 O s 10 -2.857687 1 C s
# 70 -2.842497 3 C py 71 -2.616198 3 C pz
#
# Vector 143 Occ=0.000000D+00 E= 1.081073D+00
# MO Center= -4.7D-01, -9.9D-01, -6.5D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.927387 3 C s 130 -7.344150 5 C s
# 217 -6.783704 8 C s 304 4.836232 11 O s
# 43 -4.708432 2 O s 300 -4.275546 11 O s
# 73 4.158394 3 C px 131 3.638831 5 C px
# 68 3.402845 3 C s 10 2.522050 1 C s
#
# Vector 144 Occ=0.000000D+00 E= 1.086098D+00
# MO Center= -1.2D+00, 3.4D-02, 5.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.952654 3 C s 130 -5.425170 5 C s
# 73 3.298069 3 C px 213 3.127144 8 C s
# 101 2.839539 4 O s 39 2.791739 2 O s
# 131 2.555213 5 C px 75 -2.210866 3 C pz
# 128 -2.083834 5 C py 100 -1.913853 4 O pz
#
# Vector 145 Occ=0.000000D+00 E= 1.093904D+00
# MO Center= -1.1D+00, -4.5D-01, 1.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.688644 3 C s 130 -9.124133 5 C s
# 68 7.774141 3 C s 101 -4.582840 4 O s
# 73 4.267923 3 C px 39 -3.184055 2 O s
# 300 3.109782 11 O s 126 -2.948197 5 C s
# 10 2.850389 1 C s 131 2.571349 5 C px
#
# Vector 146 Occ=0.000000D+00 E= 1.107190D+00
# MO Center= -1.1D+00, 2.6D-01, 6.9D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.173455 3 C s 68 -3.845295 3 C s
# 97 3.695031 4 O s 217 -3.016281 8 C s
# 73 2.642131 3 C px 126 2.642137 5 C s
# 101 -2.330745 4 O s 215 -2.272150 8 C py
# 304 -2.251432 11 O s 128 2.100286 5 C py
#
# Vector 147 Occ=0.000000D+00 E= 1.126074D+00
# MO Center= -4.7D-01, -3.5D-01, 1.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.731362 3 C s 126 -6.515539 5 C s
# 300 4.108893 11 O s 217 -3.852465 8 C s
# 127 3.658907 5 C px 72 3.495174 3 C s
# 73 3.170943 3 C px 69 2.916414 3 C px
# 215 2.510464 8 C py 129 -2.056712 5 C pz
#
# Vector 148 Occ=0.000000D+00 E= 1.135552D+00
# MO Center= -4.7D-01, -5.2D-01, 3.1D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 7.898872 8 C s 300 7.914458 11 O s
# 130 -6.171517 5 C s 39 -4.821723 2 O s
# 72 -3.512543 3 C s 213 -3.411383 8 C s
# 214 3.222368 8 C px 129 3.087425 5 C pz
# 304 -2.694282 11 O s 302 2.457528 11 O py
#
# Vector 149 Occ=0.000000D+00 E= 1.152617D+00
# MO Center= -1.0D+00, -1.9D-02, 1.2D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.687005 5 C s 300 7.884467 11 O s
# 217 -7.695873 8 C s 213 -6.195623 8 C s
# 73 -5.464156 3 C px 97 5.445025 4 O s
# 126 -4.654311 5 C s 68 4.627196 3 C s
# 10 -4.261837 1 C s 215 4.190159 8 C py
#
# Vector 150 Occ=0.000000D+00 E= 1.159396D+00
# MO Center= -6.7D-01, -4.3D-01, 1.3D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.175094 5 C s 68 -7.502427 3 C s
# 304 4.380915 11 O s 39 -3.620034 2 O s
# 10 3.157148 1 C s 72 -3.120691 3 C s
# 69 -3.057716 3 C px 275 -2.618815 10 F s
# 216 2.573259 8 C pz 127 -2.447484 5 C px
#
# Vector 151 Occ=0.000000D+00 E= 1.178569D+00
# MO Center= -8.9D-01, -4.4D-01, -1.9D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.124248 3 C s 217 -10.998443 8 C s
# 39 6.909491 2 O s 73 6.758971 3 C px
# 130 -6.070599 5 C s 131 5.205526 5 C px
# 101 -4.595549 4 O s 70 2.781304 3 C py
# 10 -2.744956 1 C s 304 2.506722 11 O s
#
# Vector 152 Occ=0.000000D+00 E= 1.182439D+00
# MO Center= -2.3D-01, -1.4D-01, 9.1D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.524373 3 C s 68 -9.967271 3 C s
# 130 -9.852933 5 C s 126 8.003248 5 C s
# 213 -6.984410 8 C s 73 6.635715 3 C px
# 129 4.901299 5 C pz 131 4.156608 5 C px
# 10 4.126941 1 C s 217 -4.048568 8 C s
#
# Vector 153 Occ=0.000000D+00 E= 1.220164D+00
# MO Center= -1.9D+00, -6.1D-01, -1.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -5.075595 8 C s 43 4.720571 2 O s
# 14 -4.230311 1 C s 39 3.799848 2 O s
# 69 3.557977 3 C px 97 3.427802 4 O s
# 68 -3.308347 3 C s 11 -3.231202 1 C px
# 10 -2.835019 1 C s 130 2.666558 5 C s
#
# Vector 154 Occ=0.000000D+00 E= 1.225511D+00
# MO Center= -3.6D-01, -1.2D-01, 4.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.781472 3 C s 126 4.190420 5 C s
# 300 -3.848628 11 O s 97 3.627350 4 O s
# 130 -3.563471 5 C s 73 3.508529 3 C px
# 215 -3.209758 8 C py 217 -3.213782 8 C s
# 214 3.166318 8 C px 128 -2.974764 5 C py
#
# Vector 155 Occ=0.000000D+00 E= 1.236021D+00
# MO Center= -2.9D-01, -4.1D-02, 2.1D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.818540 1 C s 39 -4.993649 2 O s
# 72 4.925317 3 C s 43 -4.785970 2 O s
# 213 -4.080223 8 C s 127 3.802344 5 C px
# 97 3.531849 4 O s 217 -3.045453 8 C s
# 70 -2.919783 3 C py 216 2.716487 8 C pz
#
# Vector 156 Occ=0.000000D+00 E= 1.264204D+00
# MO Center= -5.3D-01, -5.4D-01, -1.1D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.413966 5 C s 10 -7.682472 1 C s
# 213 -5.425054 8 C s 14 -4.418665 1 C s
# 72 3.926236 3 C s 11 -3.323137 1 C px
# 43 3.244391 2 O s 69 -3.256628 3 C px
# 127 -3.063054 5 C px 44 -3.013533 2 O px
#
# Vector 157 Occ=0.000000D+00 E= 1.276758D+00
# MO Center= -2.7D-01, -2.3D-01, 7.1D-03, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.109859 1 C s 126 -9.620205 5 C s
# 213 6.745335 8 C s 43 -6.093536 2 O s
# 300 -4.736590 11 O s 14 4.663256 1 C s
# 72 4.258368 3 C s 39 -4.011014 2 O s
# 130 -3.776026 5 C s 11 3.736492 1 C px
#
# Vector 158 Occ=0.000000D+00 E= 1.290584D+00
# MO Center= -6.7D-01, -1.1D-01, -9.1D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.853704 5 C s 39 3.999446 2 O s
# 72 -3.868460 3 C s 126 3.737758 5 C s
# 10 -2.912024 1 C s 216 2.498130 8 C pz
# 73 -2.442460 3 C px 43 2.401269 2 O s
# 14 -2.190185 1 C s 275 -2.143746 10 F s
#
# Vector 159 Occ=0.000000D+00 E= 1.298910D+00
# MO Center= -1.9D+00, -6.5D-01, -2.0D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.945668 8 C s 159 2.266109 6 F s
# 72 -1.969910 3 C s 271 1.847680 10 F s
# 68 -1.661799 3 C s 129 1.621515 5 C pz
# 275 -1.528928 10 F s 39 1.505748 2 O s
# 126 -1.404878 5 C s 97 1.328608 4 O s
#
# Vector 160 Occ=0.000000D+00 E= 1.308715D+00
# MO Center= 4.3D-02, -5.6D-02, -1.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.099136 1 C s 72 -6.857047 3 C s
# 126 -6.645924 5 C s 217 5.482409 8 C s
# 68 -5.060263 3 C s 14 3.998801 1 C s
# 44 3.689954 2 O px 246 -3.627881 9 F s
# 69 3.168541 3 C px 70 2.889728 3 C py
#
# Vector 161 Occ=0.000000D+00 E= 1.314027D+00
# MO Center= -2.2D-01, 8.9D-02, -1.7D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -4.470492 8 C s 72 4.390001 3 C s
# 128 -4.295649 5 C py 159 -3.962037 6 F s
# 188 3.689351 7 F s 68 2.888091 3 C s
# 275 2.649175 10 F s 214 2.126958 8 C px
# 130 -1.924723 5 C s 73 1.853219 3 C px
#
# Vector 162 Occ=0.000000D+00 E= 1.323463D+00
# MO Center= -1.5D-01, -9.5D-03, 2.0D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.471222 3 C s 130 7.962407 5 C s
# 213 -7.579113 8 C s 97 -6.932155 4 O s
# 72 -5.655022 3 C s 214 4.203549 8 C px
# 39 -3.056819 2 O s 129 3.056817 5 C pz
# 216 2.961357 8 C pz 127 2.801209 5 C px
#
# Vector 163 Occ=0.000000D+00 E= 1.336791D+00
# MO Center= 7.5D-01, 6.7D-02, 7.2D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 7.362895 8 C s 126 -5.848793 5 C s
# 72 4.347757 3 C s 68 3.987211 3 C s
# 97 3.330375 4 O s 352 -3.027314 15 H s
# 130 -2.436477 5 C s 128 2.408319 5 C py
# 304 2.322027 11 O s 131 2.278321 5 C px
#
# Vector 164 Occ=0.000000D+00 E= 1.344786D+00
# MO Center= 4.9D-01, 2.5D-01, 1.8D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 7.171658 8 C s 213 -5.742073 8 C s
# 72 -3.990535 3 C s 130 -3.752788 5 C s
# 275 -2.753649 10 F s 155 2.570194 6 F s
# 126 2.527303 5 C s 216 2.284617 8 C pz
# 68 2.189816 3 C s 232 2.142815 8 C dzz
#
# Vector 165 Occ=0.000000D+00 E= 1.367958D+00
# MO Center= 2.8D-01, 2.7D-01, 2.5D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.306108 3 C s 126 -4.533487 5 C s
# 130 3.280931 5 C s 271 -3.143781 10 F s
# 213 -2.298960 8 C s 73 -2.223019 3 C px
# 246 -2.152695 9 F s 184 2.036294 7 F s
# 127 1.951265 5 C px 14 -1.886630 1 C s
#
# Vector 166 Occ=0.000000D+00 E= 1.379616D+00
# MO Center= 5.8D-03, -2.7D-01, 4.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.672068 5 C s 68 9.019285 3 C s
# 217 -7.853085 8 C s 73 -5.503573 3 C px
# 213 5.460155 8 C s 14 -5.137475 1 C s
# 126 -4.474105 5 C s 43 -3.233943 2 O s
# 72 -2.996939 3 C s 74 -3.002638 3 C py
#
# Vector 167 Occ=0.000000D+00 E= 1.381973D+00
# MO Center= 6.8D-01, 1.7D-01, -1.9D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.498837 8 C s 68 6.136401 3 C s
# 213 6.136198 8 C s 130 -5.608640 5 C s
# 126 -5.213426 5 C s 72 -4.525832 3 C s
# 184 -4.136348 7 F s 275 -3.665198 10 F s
# 242 3.099123 9 F s 127 2.994911 5 C px
#
# Vector 168 Occ=0.000000D+00 E= 1.396500D+00
# MO Center= 5.1D-01, -9.6D-03, -5.4D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.532998 5 C s 72 -10.141391 3 C s
# 242 -5.536731 9 F s 73 -4.530242 3 C px
# 217 -3.352834 8 C s 43 2.902575 2 O s
# 159 -2.641775 6 F s 214 2.547145 8 C px
# 39 -2.511001 2 O s 300 2.067322 11 O s
#
# Vector 169 Occ=0.000000D+00 E= 1.398452D+00
# MO Center= 1.1D+00, 2.4D-01, 3.1D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.046929 5 C s 217 -10.621906 8 C s
# 72 -9.819763 3 C s 271 -3.425002 10 F s
# 133 3.260615 5 C pz 188 -3.230758 7 F s
# 68 -3.195578 3 C s 39 3.116983 2 O s
# 126 -2.999107 5 C s 73 -2.834391 3 C px
#
# Vector 170 Occ=0.000000D+00 E= 1.405978D+00
# MO Center= -8.2D-01, 1.2D-01, -4.7D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.680551 5 C s 72 -10.765410 3 C s
# 68 6.269253 3 C s 73 -6.248294 3 C px
# 213 -5.049044 8 C s 126 -2.998217 5 C s
# 14 -2.913439 1 C s 12 -2.617389 1 C py
# 43 -2.406298 2 O s 131 -2.313801 5 C px
#
# Vector 171 Occ=0.000000D+00 E= 1.411648D+00
# MO Center= -1.3D+00, -6.7D-01, -1.9D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.237494 8 C s 126 5.048336 5 C s
# 13 3.220546 1 C pz 217 -3.164666 8 C s
# 341 -3.056901 14 H s 130 2.958784 5 C s
# 101 -2.824588 4 O s 74 -2.690427 3 C py
# 72 2.662592 3 C s 69 -2.377919 3 C px
#
# Vector 172 Occ=0.000000D+00 E= 1.418095D+00
# MO Center= -8.7D-01, -1.5D-01, -9.7D-03, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.095035 5 C s 72 -6.217848 3 C s
# 10 -4.739187 1 C s 73 -4.181178 3 C px
# 14 -2.750173 1 C s 331 -2.648283 13 H s
# 97 2.239605 4 O s 39 -2.149625 2 O s
# 68 1.939616 3 C s 11 -1.862061 1 C px
#
# Vector 173 Occ=0.000000D+00 E= 1.425305D+00
# MO Center= -2.8D-02, 1.7D-01, -3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.212791 5 C s 217 -9.401701 8 C s
# 68 6.430077 3 C s 97 -4.281597 4 O s
# 184 3.977313 7 F s 126 -3.612265 5 C s
# 14 -3.506348 1 C s 39 3.356981 2 O s
# 101 -3.317208 4 O s 214 3.256758 8 C px
#
# Vector 174 Occ=0.000000D+00 E= 1.433502D+00
# MO Center= 2.4D-01, -2.4D-02, -6.3D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.247743 1 C s 130 7.776492 5 C s
# 126 6.090502 5 C s 217 -5.444607 8 C s
# 97 5.087654 4 O s 43 -4.179140 2 O s
# 127 -3.263976 5 C px 159 -3.077640 6 F s
# 70 -2.617567 3 C py 14 2.509472 1 C s
#
# Vector 175 Occ=0.000000D+00 E= 1.450115D+00
# MO Center= 4.8D-01, 1.9D-01, -2.0D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.641416 5 C s 72 -6.199058 3 C s
# 68 5.990189 3 C s 188 -3.067048 7 F s
# 184 2.849027 7 F s 64 -2.314436 3 C s
# 352 -2.107582 15 H s 126 2.008154 5 C s
# 85 -1.827775 3 C dyy 131 -1.803533 5 C px
#
# Vector 176 Occ=0.000000D+00 E= 1.461894D+00
# MO Center= 3.3D-01, -2.9D-01, -6.9D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 18.810306 3 C s 130 -17.127319 5 C s
# 72 12.051035 3 C s 43 -8.832916 2 O s
# 10 8.709952 1 C s 217 7.764854 8 C s
# 213 7.033227 8 C s 126 -6.966876 5 C s
# 64 -4.265364 3 C s 159 3.669367 6 F s
#
# Vector 177 Occ=0.000000D+00 E= 1.468779D+00
# MO Center= 3.8D-01, 1.6D-01, -1.2D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.433964 5 C s 68 4.882119 3 C s
# 126 -4.586026 5 C s 39 -3.745262 2 O s
# 97 3.758387 4 O s 217 -3.366221 8 C s
# 70 -2.634285 3 C py 219 -2.507184 8 C py
# 71 -2.404812 3 C pz 133 2.403830 5 C pz
#
# Vector 178 Occ=0.000000D+00 E= 1.480111D+00
# MO Center= -1.0D+00, -3.0D-02, -4.6D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.590511 1 C s 126 10.747317 5 C s
# 130 -8.928339 5 C s 213 -5.941261 8 C s
# 6 -5.465311 1 C s 72 5.453322 3 C s
# 155 -5.358835 6 F s 29 -4.607652 1 C dzz
# 24 -3.857349 1 C dxx 27 -3.777615 1 C dyy
#
# Vector 179 Occ=0.000000D+00 E= 1.498374D+00
# MO Center= 4.0D-01, 1.5D-01, 2.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.943426 3 C s 72 -5.314939 3 C s
# 217 4.340177 8 C s 271 3.867080 10 F s
# 10 -3.507817 1 C s 215 -3.266735 8 C py
# 304 -3.007234 11 O s 73 -2.717678 3 C px
# 6 2.645609 1 C s 184 -2.650524 7 F s
#
# Vector 180 Occ=0.000000D+00 E= 1.505371D+00
# MO Center= -1.1D+00, -2.0D-01, -5.8D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.356497 5 C s 10 12.818878 1 C s
# 72 -11.671727 3 C s 73 -5.706926 3 C px
# 217 -5.211935 8 C s 126 -4.844450 5 C s
# 131 -4.463581 5 C px 43 -3.570934 2 O s
# 155 3.369690 6 F s 68 2.923179 3 C s
#
# Vector 181 Occ=0.000000D+00 E= 1.516284D+00
# MO Center= 1.8D-01, 1.4D-01, 1.9D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.344459 5 C s 10 -6.506838 1 C s
# 213 -4.491437 8 C s 130 -3.068511 5 C s
# 214 2.832126 8 C px 72 2.385893 3 C s
# 122 -2.335901 5 C s 242 -2.330572 9 F s
# 6 2.187630 1 C s 27 2.153731 1 C dyy
#
# Vector 182 Occ=0.000000D+00 E= 1.540715D+00
# MO Center= 4.4D-01, 2.3D-01, -2.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 21.860881 5 C s 130 12.314415 5 C s
# 68 -6.747655 3 C s 122 -6.663876 5 C s
# 72 -5.962196 3 C s 159 -5.617113 6 F s
# 143 -4.960742 5 C dyy 140 -4.908608 5 C dxx
# 145 -4.884798 5 C dzz 213 4.906039 8 C s
#
# Vector 183 Occ=0.000000D+00 E= 1.556125D+00
# MO Center= -1.1D+00, -2.2D-01, 8.1D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.236040 1 C s 126 -5.291098 5 C s
# 72 4.644345 3 C s 6 -4.469142 1 C s
# 43 -4.458836 2 O s 11 3.602180 1 C px
# 29 -2.781456 1 C dzz 214 -2.712217 8 C px
# 217 -2.620380 8 C s 300 -2.598409 11 O s
#
# Vector 184 Occ=0.000000D+00 E= 1.585264D+00
# MO Center= 1.6D-01, 2.8D-01, -1.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.297862 1 C s 68 -10.861496 3 C s
# 130 8.415658 5 C s 213 7.921092 8 C s
# 126 6.708673 5 C s 159 -5.969960 6 F s
# 6 -4.861077 1 C s 44 4.038449 2 O px
# 72 -3.804419 3 C s 271 3.810787 10 F s
#
# Vector 185 Occ=0.000000D+00 E= 1.594662D+00
# MO Center= -2.5D-01, -1.7D-01, -2.0D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.831150 3 C s 126 -7.773212 5 C s
# 130 -7.099823 5 C s 10 6.406758 1 C s
# 128 4.354615 5 C py 155 4.062671 6 F s
# 43 -3.677611 2 O s 184 -3.116952 7 F s
# 6 -2.988921 1 C s 44 2.513294 2 O px
#
# Vector 186 Occ=0.000000D+00 E= 1.611069D+00
# MO Center= 4.5D-01, -2.9D-02, 1.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 27.065919 8 C s 68 -16.731298 3 C s
# 130 9.802693 5 C s 72 -9.133302 3 C s
# 209 -7.000716 8 C s 126 -6.615576 5 C s
# 227 -5.279396 8 C dxx 230 -5.014173 8 C dyy
# 43 4.928597 2 O s 275 -4.759520 10 F s
#
# Vector 187 Occ=0.000000D+00 E= 1.625639D+00
# MO Center= 2.1D-01, 2.2D-02, 1.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 11.763440 8 C s 126 -10.387600 5 C s
# 10 -4.393187 1 C s 43 3.841486 2 O s
# 217 3.724968 8 C s 304 -3.631054 11 O s
# 188 3.609466 7 F s 127 -3.449898 5 C px
# 72 -3.332173 3 C s 122 3.144051 5 C s
#
# Vector 188 Occ=0.000000D+00 E= 1.627497D+00
# MO Center= 4.5D-01, 5.9D-02, 4.0D-03, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 18.648219 8 C s 217 6.229145 8 C s
# 72 -4.854213 3 C s 209 -4.509397 8 C s
# 230 -3.474621 8 C dyy 246 -3.401411 9 F s
# 232 -3.130171 8 C dzz 39 -3.000144 2 O s
# 242 -2.912078 9 F s 68 2.630207 3 C s
#
# Vector 189 Occ=0.000000D+00 E= 1.654472D+00
# MO Center= -1.1D+00, 2.2D-01, 1.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.034206 5 C s 213 -7.342444 8 C s
# 68 4.749012 3 C s 72 2.999931 3 C s
# 10 -2.526360 1 C s 64 -2.329266 3 C s
# 300 2.293793 11 O s 214 2.012819 8 C px
# 82 -1.977511 3 C dxx 128 -1.945523 5 C py
#
# Vector 190 Occ=0.000000D+00 E= 1.680262D+00
# MO Center= -1.2D+00, -3.3D-01, -1.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.704591 1 C s 213 8.855308 8 C s
# 6 -7.509013 1 C s 29 -4.851089 1 C dzz
# 27 -4.482245 1 C dyy 43 -4.414133 2 O s
# 184 3.816229 7 F s 97 3.685991 4 O s
# 69 3.408595 3 C px 126 -3.258952 5 C s
#
# Vector 191 Occ=0.000000D+00 E= 1.705401D+00
# MO Center= -3.0D-01, 1.2D-01, 3.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.724780 8 C s 10 4.995138 1 C s
# 39 4.867162 2 O s 97 -4.531879 4 O s
# 70 4.246631 3 C py 68 -3.926547 3 C s
# 6 -3.576101 1 C s 271 -3.176488 10 F s
# 71 3.056278 3 C pz 217 2.975923 8 C s
#
# Vector 192 Occ=0.000000D+00 E= 1.729308D+00
# MO Center= -5.5D-01, -3.1D-02, -1.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 22.983139 5 C s 213 -10.168712 8 C s
# 68 -7.917593 3 C s 122 -5.343033 5 C s
# 143 -4.472077 5 C dyy 10 -4.357148 1 C s
# 140 -3.615145 5 C dxx 159 -3.442578 6 F s
# 145 -3.314897 5 C dzz 43 3.271843 2 O s
#
# Vector 193 Occ=0.000000D+00 E= 1.805658D+00
# MO Center= -5.2D-01, -3.6D-02, 5.8D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.853484 5 C s 68 -7.143426 3 C s
# 213 -6.412977 8 C s 122 -5.064264 5 C s
# 145 -3.609284 5 C dzz 143 -3.545727 5 C dyy
# 140 -3.201976 5 C dxx 69 -2.320992 3 C px
# 64 2.249872 3 C s 97 -2.259877 4 O s
#
# Vector 194 Occ=0.000000D+00 E= 1.836593D+00
# MO Center= 7.2D-01, -3.7D-01, 3.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.189197 5 C s 72 -3.422570 3 C s
# 126 2.776968 5 C s 155 2.482558 6 F s
# 68 -2.330608 3 C s 217 -2.204258 8 C s
# 128 2.126571 5 C py 188 -2.042391 7 F s
# 73 -1.924416 3 C px 129 1.845064 5 C pz
#
# Vector 195 Occ=0.000000D+00 E= 1.845688D+00
# MO Center= 1.2D-01, -8.0D-01, 1.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.923504 5 C s 68 -5.862920 3 C s
# 213 -5.243488 8 C s 130 -3.536385 5 C s
# 214 -3.022827 8 C px 246 2.814333 9 F s
# 122 -2.773192 5 C s 128 -2.515401 5 C py
# 143 -2.315131 5 C dyy 10 1.759548 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 1.914028D+00
# MO Center= -8.5D-01, -2.8D-01, -1.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.657007 5 C s 213 -5.676517 8 C s
# 68 -3.543002 3 C s 128 -3.276247 5 C py
# 122 -3.093928 5 C s 143 -2.474154 5 C dyy
# 130 -2.115506 5 C s 155 -2.079865 6 F s
# 184 1.948213 7 F s 145 -1.595332 5 C dzz
#
# Vector 197 Occ=0.000000D+00 E= 1.930572D+00
# MO Center= 5.9D-01, -5.5D-01, 2.9D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 7.338574 8 C s 130 -5.539384 5 C s
# 217 3.987631 8 C s 209 -2.352034 8 C s
# 184 -2.117204 7 F s 275 -2.002834 10 F s
# 230 -1.895759 8 C dyy 128 1.723125 5 C py
# 97 1.550214 4 O s 129 1.545964 5 C pz
#
# Vector 198 Occ=0.000000D+00 E= 1.996511D+00
# MO Center= 1.0D-01, 5.8D-01, -2.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.791666 5 C s 39 -3.598701 2 O s
# 184 -2.879603 7 F s 128 2.664007 5 C py
# 217 2.374175 8 C s 130 -2.239143 5 C s
# 10 1.967558 1 C s 70 -1.956889 3 C py
# 213 1.919086 8 C s 271 -1.735150 10 F s
#
# Vector 199 Occ=0.000000D+00 E= 2.008865D+00
# MO Center= -1.7D-01, 6.6D-02, 2.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.441835 8 C s 68 -2.988341 3 C s
# 130 2.317479 5 C s 126 1.728196 5 C s
# 155 -1.599925 6 F s 129 -1.467083 5 C pz
# 72 -1.421700 3 C s 209 -1.329365 8 C s
# 159 -1.223216 6 F s 304 -1.008143 11 O s
#
# Vector 200 Occ=0.000000D+00 E= 2.020496D+00
# MO Center= 6.9D-01, 1.3D-01, 2.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.984075 8 C s 126 2.632123 5 C s
# 130 2.185600 5 C s 127 -2.169438 5 C px
# 69 -1.393880 3 C px 217 -1.382566 8 C s
# 10 1.333637 1 C s 155 1.244848 6 F s
# 129 1.045167 5 C pz 43 -0.989777 2 O s
#
# Vector 201 Occ=0.000000D+00 E= 2.039561D+00
# MO Center= 6.6D-01, 3.7D-01, -5.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.401285 5 C s 217 2.488958 8 C s
# 97 -2.254330 4 O s 213 2.222946 8 C s
# 215 -2.219432 8 C py 304 -2.073623 11 O s
# 72 -1.828885 3 C s 69 -1.362605 3 C px
# 184 -1.343832 7 F s 68 -1.253593 3 C s
#
# Vector 202 Occ=0.000000D+00 E= 2.061541D+00
# MO Center= 9.8D-01, -8.4D-02, 5.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.428341 5 C s 300 4.680258 11 O s
# 351 -2.907110 15 H s 155 -2.552554 6 F s
# 10 -2.273689 1 C s 301 2.054486 11 O px
# 216 1.826067 8 C pz 122 -1.793617 5 C s
# 130 -1.701415 5 C s 128 -1.622205 5 C py
#
# Vector 203 Occ=0.000000D+00 E= 2.085371D+00
# MO Center= 6.8D-01, 2.7D-01, -3.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.455799 5 C s 213 -4.466311 8 C s
# 300 3.360433 11 O s 10 -2.530967 1 C s
# 14 -1.860707 1 C s 128 -1.840827 5 C py
# 130 1.750221 5 C s 39 1.636373 2 O s
# 68 1.542111 3 C s 216 1.416627 8 C pz
#
# Vector 204 Occ=0.000000D+00 E= 2.112223D+00
# MO Center= 7.5D-01, 1.1D-02, 2.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.909815 5 C s 213 3.774097 8 C s
# 68 -3.180191 3 C s 130 3.112677 5 C s
# 97 -2.871353 4 O s 69 -2.668451 3 C px
# 39 -2.098286 2 O s 122 -1.899686 5 C s
# 217 -1.596187 8 C s 300 1.580835 11 O s
#
# Vector 205 Occ=0.000000D+00 E= 2.154661D+00
# MO Center= -2.9D-01, 9.9D-02, -1.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.173149 3 C s 129 1.988985 5 C pz
# 215 -1.937739 8 C py 85 -1.646963 3 C dyy
# 304 -1.487493 11 O s 214 1.465177 8 C px
# 64 -1.351007 3 C s 128 1.298559 5 C py
# 217 1.229901 8 C s 69 1.180290 3 C px
#
# Vector 206 Occ=0.000000D+00 E= 2.195974D+00
# MO Center= 3.6D-02, 5.2D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.368114 8 C s 68 -5.555815 3 C s
# 39 3.433619 2 O s 10 -3.387459 1 C s
# 217 -3.303877 8 C s 126 -3.147247 5 C s
# 127 -2.980522 5 C px 209 -2.322563 8 C s
# 97 2.139958 4 O s 43 1.735408 2 O s
#
# Vector 207 Occ=0.000000D+00 E= 2.236698D+00
# MO Center= 8.5D-01, -4.1D-01, 2.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.416130 11 O s 213 -6.270336 8 C s
# 126 -5.039661 5 C s 215 3.351133 8 C py
# 302 2.866150 11 O py 217 -2.515080 8 C s
# 304 2.460665 11 O s 68 1.643414 3 C s
# 214 1.578577 8 C px 296 -1.520799 11 O s
#
# Vector 208 Occ=0.000000D+00 E= 2.244271D+00
# MO Center= 6.4D-01, 4.0D-01, -1.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.310065 5 C s 126 -6.504948 5 C s
# 68 3.895252 3 C s 72 -3.522212 3 C s
# 300 3.218345 11 O s 10 2.940605 1 C s
# 215 2.821527 8 C py 217 -2.527002 8 C s
# 213 2.512141 8 C s 69 2.462020 3 C px
#
# Vector 209 Occ=0.000000D+00 E= 2.275593D+00
# MO Center= 7.1D-01, 1.1D-01, 4.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.035670 5 C s 68 -3.064658 3 C s
# 72 2.559203 3 C s 39 2.480506 2 O s
# 217 -2.386844 8 C s 184 -1.788588 7 F s
# 213 1.676235 8 C s 122 -1.561726 5 C s
# 246 -1.509528 9 F s 140 -1.344872 5 C dxx
#
# Vector 210 Occ=0.000000D+00 E= 2.300168D+00
# MO Center= -6.7D-01, -1.7D-01, -3.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.637704 2 O s 130 5.298681 5 C s
# 300 5.096845 11 O s 10 -3.936545 1 C s
# 72 -2.878254 3 C s 14 -2.800122 1 C s
# 126 -2.561561 5 C s 351 -2.320895 15 H s
# 213 2.259636 8 C s 11 -1.692076 1 C px
#
# Vector 211 Occ=0.000000D+00 E= 2.329115D+00
# MO Center= 2.8D-01, -8.0D-03, -3.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.860505 2 O s 10 -2.224344 1 C s
# 300 -2.151289 11 O s 14 -1.807953 1 C s
# 83 1.719950 3 C dxy 155 1.409142 6 F s
# 188 1.354818 7 F s 130 1.342339 5 C s
# 126 -1.327288 5 C s 84 1.094406 3 C dxz
#
# Vector 212 Occ=0.000000D+00 E= 2.356342D+00
# MO Center= 9.4D-01, -7.2D-01, 4.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 5.912464 15 H s 126 -4.661649 5 C s
# 217 -4.650323 8 C s 72 3.721464 3 C s
# 128 3.088587 5 C py 302 3.043094 11 O py
# 301 -2.958924 11 O px 39 2.780685 2 O s
# 304 2.685739 11 O s 159 2.453087 6 F s
#
# Vector 213 Occ=0.000000D+00 E= 2.380344D+00
# MO Center= -3.9D-01, -1.3D-01, -1.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.610385 2 O s 72 4.562839 3 C s
# 126 -4.547642 5 C s 70 3.896129 3 C py
# 217 -3.490283 8 C s 71 2.512890 3 C pz
# 41 2.278781 2 O py 101 -2.180682 4 O s
# 213 2.130141 8 C s 300 -2.117649 11 O s
#
# Vector 214 Occ=0.000000D+00 E= 2.429206D+00
# MO Center= 2.0D-01, -2.3D-01, -9.1D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.090507 11 O s 130 -3.362891 5 C s
# 351 -3.192833 15 H s 72 2.101811 3 C s
# 68 -1.817536 3 C s 40 1.636669 2 O px
# 301 1.625151 11 O px 73 1.607980 3 C px
# 213 1.604727 8 C s 128 1.438307 5 C py
#
# Vector 215 Occ=0.000000D+00 E= 2.471264D+00
# MO Center= 4.0D-01, -1.7D-01, -5.8D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.384715 3 C s 213 -3.211691 8 C s
# 39 -2.922978 2 O s 72 2.465622 3 C s
# 70 -2.085446 3 C py 214 2.052397 8 C px
# 351 1.940233 15 H s 304 1.903454 11 O s
# 43 -1.739953 2 O s 41 -1.688189 2 O py
#
# Vector 216 Occ=0.000000D+00 E= 2.536225D+00
# MO Center= 5.9D-01, -1.9D-01, 4.1D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.251864 5 C s 216 2.637839 8 C pz
# 72 -2.572220 3 C s 271 -2.515857 10 F s
# 275 -2.144129 10 F s 69 -1.626451 3 C px
# 122 -1.603945 5 C s 129 1.544088 5 C pz
# 68 -1.524390 3 C s 274 1.442471 10 F pz
#
# Vector 217 Occ=0.000000D+00 E= 2.552006D+00
# MO Center= 8.2D-01, 2.1D-01, -4.6D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.301806 5 C s 242 -2.605114 9 F s
# 214 2.286446 8 C px 68 1.895184 3 C s
# 159 -1.729091 6 F s 246 -1.683147 9 F s
# 130 1.603199 5 C s 155 -1.518105 6 F s
# 216 -1.480209 8 C pz 243 1.454658 9 F px
#
# Vector 218 Occ=0.000000D+00 E= 2.570692D+00
# MO Center= -6.1D-01, 1.4D-01, 3.5D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.142452 4 O s 128 -2.486923 5 C py
# 304 -2.421587 11 O s 130 2.266109 5 C s
# 213 2.251487 8 C s 99 -2.037557 4 O py
# 70 -2.012289 3 C py 64 -1.980403 3 C s
# 184 1.960302 7 F s 71 -1.946567 3 C pz
#
# Vector 219 Occ=0.000000D+00 E= 2.588639D+00
# MO Center= -4.7D-01, 1.6D-01, 4.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.088261 4 O s 126 -3.869859 5 C s
# 69 2.399748 3 C px 71 -2.399052 3 C pz
# 101 2.348001 4 O s 64 -2.328912 3 C s
# 70 -2.339287 3 C py 86 -2.303437 3 C dyz
# 98 2.138169 4 O px 100 -1.842812 4 O pz
#
# Vector 220 Occ=0.000000D+00 E= 2.609445D+00
# MO Center= -7.8D-01, -8.4D-02, -2.2D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.453347 4 O s 72 4.245768 3 C s
# 214 -2.675573 8 C px 68 -2.651527 3 C s
# 242 2.220812 9 F s 217 -2.144429 8 C s
# 300 2.063402 11 O s 331 -2.019957 13 H s
# 128 -1.869449 5 C py 71 -1.805505 3 C pz
#
# Vector 221 Occ=0.000000D+00 E= 2.635188D+00
# MO Center= -2.0D-01, 2.0D-01, -1.7D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.334400 4 O s 130 -3.639172 5 C s
# 72 2.887005 3 C s 128 2.696184 5 C py
# 71 -2.626992 3 C pz 213 2.398709 8 C s
# 70 -2.111763 3 C py 129 2.016153 5 C pz
# 300 -1.888385 11 O s 184 -1.826500 7 F s
#
# Vector 222 Occ=0.000000D+00 E= 2.680755D+00
# MO Center= -7.6D-01, 2.9D-01, 1.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.268537 8 C s 72 -4.428722 3 C s
# 97 2.843463 4 O s 73 -2.553699 3 C px
# 82 -2.314577 3 C dxx 214 2.176721 8 C px
# 131 -1.991201 5 C px 99 -1.968767 4 O py
# 242 -1.820963 9 F s 86 1.800224 3 C dyz
#
# Vector 223 Occ=0.000000D+00 E= 2.718745D+00
# MO Center= -1.7D+00, -7.8D-01, -3.8D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 321 3.479896 12 H s 130 3.399214 5 C s
# 72 -2.590474 3 C s 73 -2.375130 3 C px
# 155 1.915980 6 F s 43 1.849529 2 O s
# 12 1.584015 1 C py 13 1.484586 1 C pz
# 101 -1.310469 4 O s 84 1.255111 3 C dxz
#
# Vector 224 Occ=0.000000D+00 E= 2.753064D+00
# MO Center= 3.3D-01, 5.1D-01, -2.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.853844 8 C s 184 -3.666821 7 F s
# 126 -3.344322 5 C s 128 3.070106 5 C py
# 130 2.677590 5 C s 122 2.651221 5 C s
# 143 2.519978 5 C dyy 97 2.452791 4 O s
# 39 2.409380 2 O s 129 -2.052543 5 C pz
#
# Vector 225 Occ=0.000000D+00 E= 2.764076D+00
# MO Center= -1.4D-01, -7.2D-01, 1.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.700270 3 C s 97 3.872461 4 O s
# 130 -3.261225 5 C s 70 -2.816781 3 C py
# 43 -2.763207 2 O s 217 -2.593737 8 C s
# 73 2.438149 3 C px 321 -2.376077 12 H s
# 351 -2.135444 15 H s 71 -1.935023 3 C pz
#
# Vector 226 Occ=0.000000D+00 E= 2.833499D+00
# MO Center= 2.5D-01, 2.8D-01, -1.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.471729 3 C s 68 -2.670159 3 C s
# 130 -2.640045 5 C s 144 -2.456863 5 C dyz
# 69 -2.135293 3 C px 155 1.704753 6 F s
# 39 1.602990 2 O s 128 1.561687 5 C py
# 351 1.568331 15 H s 242 1.486365 9 F s
#
# Vector 227 Occ=0.000000D+00 E= 2.861478D+00
# MO Center= 6.9D-01, -6.9D-02, 1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.812249 3 C s 130 -3.847326 5 C s
# 126 3.496607 5 C s 231 2.318950 8 C dyz
# 155 2.223349 6 F s 43 -2.148729 2 O s
# 145 -2.111401 5 C dzz 129 2.070850 5 C pz
# 213 -2.015194 8 C s 271 -1.847648 10 F s
#
# Vector 228 Occ=0.000000D+00 E= 2.892785D+00
# MO Center= -1.0D-01, -2.6D-02, -2.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.642353 3 C s 39 4.285203 2 O s
# 126 3.571925 5 C s 213 2.958459 8 C s
# 300 -2.940171 11 O s 68 -2.791802 3 C s
# 83 -2.558972 3 C dxy 141 -2.344210 5 C dxy
# 128 -2.288563 5 C py 97 2.187646 4 O s
#
# Vector 229 Occ=0.000000D+00 E= 3.005026D+00
# MO Center= -1.6D+00, -5.8D-01, -4.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.259759 2 O s 130 4.578842 5 C s
# 43 -3.493628 2 O s 97 -3.193298 4 O s
# 58 -2.274941 2 O dzz 56 -2.244711 2 O dyy
# 126 -2.249233 5 C s 14 2.217556 1 C s
# 217 -2.219608 8 C s 331 1.913061 13 H s
#
# Vector 230 Occ=0.000000D+00 E= 3.011629D+00
# MO Center= -6.5D-01, 8.7D-02, -1.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.033423 2 O s 68 -2.706700 3 C s
# 10 -2.261099 1 C s 130 -1.803001 5 C s
# 213 1.728359 8 C s 341 1.675841 14 H s
# 242 -1.563604 9 F s 144 1.536144 5 C dyz
# 300 -1.528264 11 O s 97 1.511735 4 O s
#
# Vector 231 Occ=0.000000D+00 E= 3.035432D+00
# MO Center= 5.2D-02, 5.7D-02, 7.1D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.930133 8 C s 39 -2.591036 2 O s
# 126 2.391393 5 C s 10 -2.131878 1 C s
# 72 -2.121994 3 C s 101 1.774561 4 O s
# 141 1.597050 5 C dxy 130 -1.583822 5 C s
# 68 -1.558506 3 C s 228 1.531402 8 C dxy
#
# Vector 232 Occ=0.000000D+00 E= 3.063486D+00
# MO Center= 1.2D-02, -1.5D-01, 2.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.062373 3 C s 39 -3.659687 2 O s
# 68 3.309893 3 C s 10 3.116238 1 C s
# 217 -2.852232 8 C s 130 -2.337003 5 C s
# 43 -1.709336 2 O s 321 -1.574803 12 H s
# 229 1.549394 8 C dxz 304 1.529938 11 O s
#
# Vector 233 Occ=0.000000D+00 E= 3.121759D+00
# MO Center= -2.2D+00, -6.0D-01, -4.6D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 4.552203 14 H s 331 3.845610 13 H s
# 43 3.704600 2 O s 126 3.507173 5 C s
# 6 -3.256893 1 C s 72 -3.224951 3 C s
# 68 -3.092298 3 C s 10 -2.948939 1 C s
# 217 2.893199 8 C s 128 -2.357713 5 C py
#
# Vector 234 Occ=0.000000D+00 E= 3.136926D+00
# MO Center= -3.0D+00, -8.5D-01, -2.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.522241 13 H s 72 -1.543887 3 C s
# 68 -1.382492 3 C s 341 -1.337284 14 H s
# 43 1.276074 2 O s 97 -1.163741 4 O s
# 10 -1.064498 1 C s 213 1.034171 8 C s
# 25 0.986309 1 C dxy 13 0.940309 1 C pz
#
# Vector 235 Occ=0.000000D+00 E= 3.171371D+00
# MO Center= -1.4D+00, 8.0D-02, 2.5D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.357048 4 O s 130 3.147742 5 C s
# 126 -2.888171 5 C s 101 -2.826259 4 O s
# 300 2.568375 11 O s 217 -2.522608 8 C s
# 72 2.296235 3 C s 111 -2.064097 4 O dxx
# 116 -1.961624 4 O dzz 114 -1.890572 4 O dyy
#
# Vector 236 Occ=0.000000D+00 E= 3.204087D+00
# MO Center= -9.8D-01, -6.1D-01, -8.4D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.377842 11 O s 213 -4.206833 8 C s
# 126 2.858591 5 C s 130 2.795851 5 C s
# 72 -2.513186 3 C s 304 -2.115162 11 O s
# 155 1.731674 6 F s 184 1.644540 7 F s
# 10 -1.614592 1 C s 122 -1.533678 5 C s
#
# Vector 237 Occ=0.000000D+00 E= 3.256396D+00
# MO Center= -1.6D+00, -1.3D-02, 6.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.003378 4 O s 130 4.513644 5 C s
# 217 -4.467895 8 C s 126 -2.812054 5 C s
# 116 -1.785647 4 O dzz 111 -1.691507 4 O dxx
# 114 -1.695743 4 O dyy 304 1.684512 11 O s
# 101 -1.648231 4 O s 70 -1.613806 3 C py
#
# Vector 238 Occ=0.000000D+00 E= 3.301849D+00
# MO Center= -3.7D-01, -9.5D-01, 2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.749321 11 O s 68 4.063330 3 C s
# 304 -3.965200 11 O s 97 -3.890718 4 O s
# 126 -3.887669 5 C s 217 3.870727 8 C s
# 314 -2.099734 11 O dxx 317 -1.986484 11 O dyy
# 319 -1.937960 11 O dzz 122 1.591097 5 C s
#
# Vector 239 Occ=0.000000D+00 E= 3.319799D+00
# MO Center= -1.2D+00, -2.1D-01, -2.7D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 321 1.780525 12 H s 97 1.743776 4 O s
# 6 -1.576364 1 C s 126 1.501143 5 C s
# 27 -1.343724 1 C dyy 242 -1.240526 9 F s
# 331 1.242130 13 H s 341 0.985709 14 H s
# 84 -0.967555 3 C dxz 29 -0.951213 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 3.352601D+00
# MO Center= -6.6D-01, -1.7D-01, -2.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -4.580168 5 C s 72 4.480465 3 C s
# 213 -3.465687 8 C s 39 -2.575946 2 O s
# 155 2.575751 6 F s 68 2.495680 3 C s
# 300 2.493903 11 O s 10 2.119209 1 C s
# 184 2.096558 7 F s 73 1.433690 3 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.357624D+00
# MO Center= -1.1D+00, -1.3D-01, -8.0D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.213157 8 C s 68 1.970385 3 C s
# 126 -1.868839 5 C s 6 -1.504268 1 C s
# 72 -1.509410 3 C s 321 1.475626 12 H s
# 10 1.417678 1 C s 300 1.352999 11 O s
# 27 -1.272066 1 C dyy 304 -1.192280 11 O s
#
# Vector 242 Occ=0.000000D+00 E= 3.406329D+00
# MO Center= -9.2D-01, -3.2D-01, -6.8D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.048543 1 C s 39 -4.055979 2 O s
# 300 -3.191180 11 O s 72 -3.107616 3 C s
# 128 2.376597 5 C py 6 -2.352495 1 C s
# 213 2.296503 8 C s 14 2.145763 1 C s
# 11 2.014143 1 C px 29 -1.774914 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.452462D+00
# MO Center= 3.1D-01, -1.0D-01, 2.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.176840 11 O s 39 2.006989 2 O s
# 229 1.495925 8 C dxz 215 1.422907 8 C py
# 97 -1.323558 4 O s 143 -1.237807 5 C dyy
# 228 -1.194562 8 C dxy 214 -1.162393 8 C px
# 126 1.054061 5 C s 122 -1.022087 5 C s
#
# Vector 244 Occ=0.000000D+00 E= 3.460309D+00
# MO Center= -1.5D+00, -5.0D-01, -9.9D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.939556 11 O s 130 -1.523575 5 C s
# 28 1.460850 1 C dyz 68 -1.405723 3 C s
# 14 1.336662 1 C s 214 1.288393 8 C px
# 10 1.249161 1 C s 217 1.191937 8 C s
# 44 1.098794 2 O px 26 -1.090695 1 C dxz
#
# Vector 245 Occ=0.000000D+00 E= 3.472397D+00
# MO Center= -9.2D-02, -2.4D-01, 1.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.679688 3 C s 10 3.365731 1 C s
# 130 -3.336146 5 C s 213 2.292003 8 C s
# 128 2.106218 5 C py 14 2.032816 1 C s
# 216 -1.971983 8 C pz 229 1.886583 8 C dxz
# 44 1.634177 2 O px 155 1.593069 6 F s
#
# Vector 246 Occ=0.000000D+00 E= 3.504279D+00
# MO Center= 1.0D-01, -2.0D-01, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.063123 2 O s 231 2.527515 8 C dyz
# 10 -2.285556 1 C s 127 2.158179 5 C px
# 130 -2.001176 5 C s 216 1.983742 8 C pz
# 72 1.732760 3 C s 11 -1.354115 1 C px
# 40 -1.280208 2 O px 213 -1.278468 8 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.524472D+00
# MO Center= -2.4D+00, -7.0D-01, -2.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 -2.981395 14 H s 39 2.926806 2 O s
# 9 2.731593 1 C pz 331 2.424226 13 H s
# 68 -2.305619 3 C s 126 1.880129 5 C s
# 13 1.869119 1 C pz 72 1.625851 3 C s
# 349 1.585183 14 H pz 8 -1.525557 1 C py
#
# Vector 248 Occ=0.000000D+00 E= 3.535006D+00
# MO Center= -1.0D+00, -5.0D-01, -2.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.626300 2 O s 213 -3.031943 8 C s
# 10 -2.772482 1 C s 331 -2.737203 13 H s
# 126 2.185098 5 C s 8 2.018076 1 C py
# 97 -1.993352 4 O s 11 -1.737575 1 C px
# 129 1.648515 5 C pz 25 -1.527787 1 C dxy
#
# Vector 249 Occ=0.000000D+00 E= 3.550923D+00
# MO Center= 5.3D-01, -1.4D-02, 1.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.885597 11 O s 213 -3.404081 8 C s
# 215 3.278198 8 C py 271 -3.141991 10 F s
# 68 2.822446 3 C s 39 -2.731670 2 O s
# 184 -2.600091 7 F s 232 2.289099 8 C dzz
# 302 1.914348 11 O py 144 -1.768745 5 C dyz
#
# Vector 250 Occ=0.000000D+00 E= 3.557156D+00
# MO Center= -1.6D-01, -2.0D-01, -1.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.857864 11 O s 68 -3.031343 3 C s
# 126 2.470694 5 C s 213 -1.845881 8 C s
# 227 1.815219 8 C dxx 215 1.774799 8 C py
# 43 1.715918 2 O s 10 -1.667570 1 C s
# 144 1.651789 5 C dyz 127 -1.606593 5 C px
#
# Vector 251 Occ=0.000000D+00 E= 3.592901D+00
# MO Center= 4.7D-01, -5.2D-02, 1.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.506665 5 C s 228 -2.141536 8 C dxy
# 127 -2.116598 5 C px 72 -1.999927 3 C s
# 97 -2.003495 4 O s 142 -1.993278 5 C dxz
# 126 1.921367 5 C s 300 -1.702707 11 O s
# 144 -1.673640 5 C dyz 230 1.423772 8 C dyy
#
# Vector 252 Occ=0.000000D+00 E= 3.615025D+00
# MO Center= -8.6D-01, -1.2D-02, -6.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.511641 4 O s 68 -2.896522 3 C s
# 217 -2.452596 8 C s 72 2.138325 3 C s
# 130 1.889061 5 C s 341 1.733525 14 H s
# 39 -1.651506 2 O s 126 1.654762 5 C s
# 70 -1.626678 3 C py 228 -1.563432 8 C dxy
#
# Vector 253 Occ=0.000000D+00 E= 3.640422D+00
# MO Center= -5.3D-01, -4.2D-02, -2.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.946589 8 C s 142 2.535325 5 C dxz
# 321 -2.133474 12 H s 72 -1.756162 3 C s
# 39 1.608118 2 O s 130 -1.479777 5 C s
# 8 -1.444347 1 C py 68 1.398900 3 C s
# 28 1.353160 1 C dyz 300 1.358679 11 O s
#
# Vector 254 Occ=0.000000D+00 E= 3.658730D+00
# MO Center= -1.2D+00, -1.4D-01, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.933347 2 O s 130 -5.317726 5 C s
# 68 -5.249954 3 C s 126 2.872502 5 C s
# 127 -2.725997 5 C px 217 2.520226 8 C s
# 69 -2.202550 3 C px 213 2.165070 8 C s
# 43 2.113556 2 O s 73 1.847823 3 C px
#
# Vector 255 Occ=0.000000D+00 E= 3.679324D+00
# MO Center= -8.0D-01, 1.3D-01, -1.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.933894 3 C s 39 3.683627 2 O s
# 10 -3.574844 1 C s 72 2.462806 3 C s
# 141 -2.234222 5 C dxy 84 -1.903566 3 C dxz
# 122 -1.865343 5 C s 217 -1.860828 8 C s
# 85 -1.682031 3 C dyy 64 -1.561864 3 C s
#
# Vector 256 Occ=0.000000D+00 E= 3.696052D+00
# MO Center= 1.5D-02, -1.2D-02, -1.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.667496 5 C s 213 -3.894061 8 C s
# 127 3.448051 5 C px 242 -3.448703 9 F s
# 68 3.058495 3 C s 300 2.835443 11 O s
# 214 2.821158 8 C px 69 2.767956 3 C px
# 140 -2.750430 5 C dxx 217 -2.020044 8 C s
#
# Vector 257 Occ=0.000000D+00 E= 3.737500D+00
# MO Center= -9.8D-01, -7.4D-02, -2.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.296870 1 C s 68 -3.186249 3 C s
# 72 -2.846958 3 C s 321 -2.194862 12 H s
# 141 -2.129110 5 C dxy 142 -1.723264 5 C dxz
# 83 -1.663640 3 C dxy 217 1.610932 8 C s
# 73 -1.519843 3 C px 101 1.370429 4 O s
#
# Vector 258 Occ=0.000000D+00 E= 3.778815D+00
# MO Center= -2.7D+00, -7.7D-01, -2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.529993 4 O s 213 -1.595361 8 C s
# 68 -1.510492 3 C s 14 1.358500 1 C s
# 39 -1.359588 2 O s 86 -1.265884 3 C dyz
# 70 -1.161361 3 C py 142 -1.095678 5 C dxz
# 40 -1.016437 2 O px 71 -1.015934 3 C pz
#
# Vector 259 Occ=0.000000D+00 E= 3.795822D+00
# MO Center= -1.8D+00, -5.1D-01, -2.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.592950 4 O s 39 5.090008 2 O s
# 72 4.778451 3 C s 83 -2.619082 3 C dxy
# 71 2.438097 3 C pz 70 2.235891 3 C py
# 130 -2.185053 5 C s 217 -1.889477 8 C s
# 69 -1.660518 3 C px 68 -1.651107 3 C s
#
# Vector 260 Occ=0.000000D+00 E= 3.840397D+00
# MO Center= 1.3D+00, -1.4D+00, 5.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.411355 5 C s 72 -3.669062 3 C s
# 68 -1.964665 3 C s 242 1.962550 9 F s
# 126 1.794253 5 C s 300 -1.797678 11 O s
# 155 1.527202 6 F s 129 1.365651 5 C pz
# 184 -1.276385 7 F s 227 -1.231012 8 C dxx
#
# Vector 261 Occ=0.000000D+00 E= 3.849750D+00
# MO Center= -1.1D+00, -3.5D-01, -6.7D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -6.012231 5 C s 72 5.978391 3 C s
# 213 -4.828499 8 C s 73 3.170616 3 C px
# 97 3.091673 4 O s 209 1.880795 8 C s
# 217 -1.829968 8 C s 69 1.805505 3 C px
# 86 -1.585147 3 C dyz 131 1.478976 5 C px
#
# Vector 262 Occ=0.000000D+00 E= 3.933612D+00
# MO Center= -2.7D+00, -6.6D-01, -8.6D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.807082 3 C s 217 -1.802719 8 C s
# 242 -1.419887 9 F s 10 1.186634 1 C s
# 141 -1.082740 5 C dxy 83 -0.985714 3 C dxy
# 97 -0.922096 4 O s 300 0.861576 11 O s
# 73 0.828756 3 C px 142 -0.783280 5 C dxz
#
# Vector 263 Occ=0.000000D+00 E= 3.936848D+00
# MO Center= -3.4D-01, -4.4D-01, 2.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 -2.505117 9 F s 126 2.392364 5 C s
# 300 2.192216 11 O s 141 -2.031517 5 C dxy
# 271 -1.690134 10 F s 68 1.602027 3 C s
# 83 -1.478296 3 C dxy 86 1.479838 3 C dyz
# 97 -1.340442 4 O s 211 1.293717 8 C py
#
# Vector 264 Occ=0.000000D+00 E= 3.963958D+00
# MO Center= -3.7D-01, -2.1D-01, 1.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.517522 5 C s 39 4.068583 2 O s
# 97 -3.652074 4 O s 68 -3.296063 3 C s
# 130 2.820096 5 C s 271 -2.523709 10 F s
# 70 2.481391 3 C py 71 2.441886 3 C pz
# 43 2.027075 2 O s 217 -1.955269 8 C s
#
# Vector 265 Occ=0.000000D+00 E= 4.026123D+00
# MO Center= 1.2D+00, -1.3D+00, 4.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.603939 6 F s 214 -1.928860 8 C px
# 126 -1.918498 5 C s 216 -1.418746 8 C pz
# 130 1.214525 5 C s 271 1.193270 10 F s
# 304 -1.186871 11 O s 68 -1.167888 3 C s
# 229 1.049631 8 C dxz 128 1.028908 5 C py
#
# Vector 266 Occ=0.000000D+00 E= 4.052426D+00
# MO Center= 8.2D-01, -1.5D-01, 4.6D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 6.269505 9 F s 271 -5.612473 10 F s
# 126 -2.089452 5 C s 214 -1.804554 8 C px
# 243 -1.630818 9 F px 68 1.615557 3 C s
# 259 -1.568990 9 F dyy 261 -1.546467 9 F dzz
# 285 1.444241 10 F dxx 274 1.433199 10 F pz
#
# Vector 267 Occ=0.000000D+00 E= 4.057705D+00
# MO Center= -1.9D+00, -6.5D-01, -2.1D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.391537 3 C s 242 -2.975692 9 F s
# 271 2.297495 10 F s 130 -1.968251 5 C s
# 83 1.841843 3 C dxy 39 -1.754903 2 O s
# 97 1.667181 4 O s 126 -1.620924 5 C s
# 184 -1.405322 7 F s 10 -1.371560 1 C s
#
# Vector 268 Occ=0.000000D+00 E= 4.095804D+00
# MO Center= -3.1D+00, -1.4D+00, -3.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.171168 5 C s 12 1.104039 1 C py
# 217 -1.070148 8 C s 68 -0.968046 3 C s
# 213 0.791431 8 C s 155 0.762091 6 F s
# 348 -0.681681 14 H py 26 0.642341 1 C dxz
# 345 0.628933 14 H py 46 0.624321 2 O pz
#
# Vector 269 Occ=0.000000D+00 E= 4.101742D+00
# MO Center= -3.2D+00, -7.4D-01, -1.3D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.531596 5 C s 10 1.309108 1 C s
# 130 1.221209 5 C s 72 -1.165712 3 C s
# 13 -1.137721 1 C pz 44 1.128355 2 O px
# 68 -1.010052 3 C s 39 -0.882469 2 O s
# 73 -0.861873 3 C px 69 -0.846147 3 C px
#
# Vector 270 Occ=0.000000D+00 E= 4.134713D+00
# MO Center= 2.3D-01, 1.4D-01, -2.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.823801 6 F s 184 -5.493951 7 F s
# 271 -2.579409 10 F s 72 2.539604 3 C s
# 10 2.360688 1 C s 242 -2.311467 9 F s
# 128 2.061376 5 C py 213 1.950227 8 C s
# 130 -1.794195 5 C s 158 1.663697 6 F pz
#
# Vector 271 Occ=0.000000D+00 E= 4.171638D+00
# MO Center= 8.7D-01, -1.1D-01, 1.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.857405 5 C s 217 -5.995958 8 C s
# 184 5.102935 7 F s 126 -4.368159 5 C s
# 242 -3.598286 9 F s 72 -3.026084 3 C s
# 271 -2.641162 10 F s 213 2.388018 8 C s
# 73 -2.010876 3 C px 68 1.951124 3 C s
#
# Vector 272 Occ=0.000000D+00 E= 4.185442D+00
# MO Center= -1.6D+00, -7.9D-01, 2.5D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.552240 7 F s 213 -3.054716 8 C s
# 271 2.695781 10 F s 217 2.008914 8 C s
# 39 -1.922862 2 O s 68 1.905648 3 C s
# 242 1.910872 9 F s 43 -1.705762 2 O s
# 10 1.645500 1 C s 128 -1.507656 5 C py
#
# Vector 273 Occ=0.000000D+00 E= 4.213971D+00
# MO Center= 9.4D-01, -1.0D+00, 5.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.813368 5 C s 72 -3.582581 3 C s
# 271 -3.332633 10 F s 217 -3.098611 8 C s
# 184 2.989596 7 F s 352 2.455198 15 H s
# 213 2.310646 8 C s 242 -2.172890 9 F s
# 300 -1.950387 11 O s 126 -1.740755 5 C s
#
# Vector 274 Occ=0.000000D+00 E= 4.254860D+00
# MO Center= 7.2D-01, 2.5D-01, -3.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.926142 5 C s 126 -7.588231 5 C s
# 155 6.555341 6 F s 184 4.596853 7 F s
# 271 3.471343 10 F s 217 -3.365235 8 C s
# 72 -2.922050 3 C s 242 2.667194 9 F s
# 68 2.515723 3 C s 213 -1.933551 8 C s
#
# Vector 275 Occ=0.000000D+00 E= 4.293337D+00
# MO Center= 9.6D-01, 6.1D-02, 6.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.684974 3 C s 271 -2.662980 10 F s
# 126 2.327260 5 C s 130 -2.085729 5 C s
# 275 1.885396 10 F s 155 -1.816533 6 F s
# 217 -1.785128 8 C s 68 -1.347153 3 C s
# 290 1.302496 10 F dzz 73 1.108440 3 C px
#
# Vector 276 Occ=0.000000D+00 E= 4.376757D+00
# MO Center= 4.6D-02, 8.4D-01, -2.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.717156 5 C s 68 -3.609670 3 C s
# 184 3.370351 7 F s 72 -3.342334 3 C s
# 188 -2.181641 7 F s 217 -2.149728 8 C s
# 213 2.130075 8 C s 39 1.717652 2 O s
# 133 1.651525 5 C pz 201 -1.600000 7 F dyy
#
# Vector 277 Occ=0.000000D+00 E= 4.402994D+00
# MO Center= 6.3D-01, 4.4D-02, -9.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.806063 5 C s 72 -5.014748 3 C s
# 217 -4.763408 8 C s 155 4.318198 6 F s
# 68 -4.270549 3 C s 159 -3.764443 6 F s
# 126 3.426720 5 C s 174 -1.776074 6 F dzz
# 132 -1.594283 5 C py 213 -1.545793 8 C s
#
# Vector 278 Occ=0.000000D+00 E= 4.427927D+00
# MO Center= 8.0D-01, 3.3D-01, 1.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.677111 5 C s 217 -5.867302 8 C s
# 213 -4.107012 8 C s 126 3.973564 5 C s
# 184 2.331976 7 F s 155 -2.138429 6 F s
# 275 1.708235 10 F s 72 -1.668498 3 C s
# 188 -1.650780 7 F s 133 1.582308 5 C pz
#
# Vector 279 Occ=0.000000D+00 E= 4.476863D+00
# MO Center= -2.8D+00, -9.3D-01, -3.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.550731 1 C s 97 2.894937 4 O s
# 6 -2.740598 1 C s 130 -2.704094 5 C s
# 72 2.581882 3 C s 29 -2.013834 1 C dzz
# 14 -1.879667 1 C s 27 -1.882909 1 C dyy
# 43 -1.808799 2 O s 44 1.516248 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.015574D+00
# MO Center= -3.0D+00, -8.1D-01, -1.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.012604 1 C pz 341 -0.886781 14 H s
# 8 -0.874926 1 C py 331 0.844384 13 H s
# 346 0.815695 14 H pz 72 -0.746550 3 C s
# 19 0.721657 1 C dxy 23 0.668755 1 C dzz
# 335 -0.663865 13 H py 342 0.546435 14 H s
#
# Vector 281 Occ=0.000000D+00 E= 5.021378D+00
# MO Center= -1.8D+00, -6.4D-01, -3.9D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.826675 5 C s 126 1.336393 5 C s
# 217 -1.090036 8 C s 38 1.066047 2 O pz
# 42 -0.924991 2 O pz 34 -0.831495 2 O pz
# 37 -0.787275 2 O py 213 -0.646222 8 C s
# 33 0.620036 2 O py 304 0.621960 11 O s
#
# Vector 282 Occ=0.000000D+00 E= 5.051230D+00
# MO Center= -2.9D+00, -9.1D-01, -4.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.918883 3 C s 130 -2.625123 5 C s
# 73 1.576075 3 C px 131 1.258553 5 C px
# 321 -1.165515 12 H s 8 -1.131029 1 C py
# 22 1.044274 1 C dyz 217 -0.944967 8 C s
# 9 -0.875275 1 C pz 126 0.874375 5 C s
#
# Vector 283 Occ=0.000000D+00 E= 5.072983D+00
# MO Center= -1.9D+00, 5.5D-01, 4.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.341701 5 C s 72 -1.747919 3 C s
# 126 1.443253 5 C s 73 -1.168372 3 C px
# 96 1.127636 4 O pz 92 -0.888801 4 O pz
# 155 -0.779694 6 F s 95 -0.766078 4 O py
# 100 -0.694866 4 O pz 99 0.630010 4 O py
#
# Vector 284 Occ=0.000000D+00 E= 5.096568D+00
# MO Center= 9.1D-01, -1.5D+00, 4.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.830280 3 C s 130 -2.690635 5 C s
# 126 1.963284 5 C s 131 1.691198 5 C px
# 217 -1.649364 8 C s 214 1.556699 8 C px
# 299 -1.510612 11 O pz 73 1.479086 3 C px
# 128 -1.473681 5 C py 155 -1.302753 6 F s
#
# Vector 285 Occ=0.000000D+00 E= 5.317483D+00
# MO Center= -1.7D+00, 8.2D-01, 4.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.271545 3 C s 130 -5.861723 5 C s
# 73 3.752841 3 C px 69 -2.152426 3 C px
# 39 -2.079808 2 O s 131 1.962130 5 C px
# 217 -1.849113 8 C s 126 1.768834 5 C s
# 14 1.637810 1 C s 94 -1.404892 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.477238D+00
# MO Center= -1.8D+00, -6.4D-01, -5.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.472354 3 C s 130 2.759047 5 C s
# 43 -2.265310 2 O s 10 1.514849 1 C s
# 36 -1.267883 2 O px 128 1.233387 5 C py
# 73 -1.108726 3 C px 217 -1.035401 8 C s
# 101 -1.027991 4 O s 126 -1.015893 5 C s
#
# Vector 287 Occ=0.000000D+00 E= 5.561324D+00
# MO Center= 1.1D+00, -1.3D+00, 5.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.253188 8 C s 126 -2.018229 5 C s
# 217 1.681958 8 C s 209 -1.638670 8 C s
# 68 -1.406126 3 C s 230 -1.298928 8 C dyy
# 297 1.271859 11 O px 211 1.202998 8 C py
# 298 1.193269 11 O py 128 1.182305 5 C py
#
# Vector 288 Occ=0.000000D+00 E= 5.822242D+00
# MO Center= -1.5D+00, -3.1D-01, -4.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.461803 3 C s 130 2.706462 5 C s
# 72 -2.312856 3 C s 64 -2.047153 3 C s
# 213 -2.050457 8 C s 85 -1.371392 3 C dyy
# 37 1.268832 2 O py 36 1.113614 2 O px
# 86 -1.077785 3 C dyz 73 -1.023500 3 C px
#
# Vector 289 Occ=0.000000D+00 E= 5.953734D+00
# MO Center= 1.1D+00, -1.5D+00, 5.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -1.814274 8 C s 72 1.691491 3 C s
# 298 -1.368339 11 O py 297 1.344470 11 O px
# 97 -1.275557 4 O s 351 -1.233480 15 H s
# 39 1.138228 2 O s 213 -1.086372 8 C s
# 315 -1.029195 11 O dxy 70 0.935781 3 C py
#
# Vector 290 Occ=0.000000D+00 E= 6.281853D+00
# MO Center= -1.2D+00, 6.7D-01, 2.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.985213 3 C s 66 1.891549 3 C py
# 67 1.689101 3 C pz 95 1.411187 4 O py
# 96 1.350393 4 O pz 83 -1.231114 3 C dxy
# 115 -1.168714 4 O dyz 84 -1.127983 3 C dxz
# 68 -1.002856 3 C s 87 0.984642 3 C dzz
#
# Vector 291 Occ=0.000000D+00 E= 6.332285D+00
# MO Center= 1.9D+00, 1.2D-01, 3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -4.184394 5 C s 72 3.918054 3 C s
# 131 1.328513 5 C px 240 -1.250574 9 F py
# 10 1.079616 1 C s 236 1.003486 9 F py
# 73 0.966146 3 C px 128 0.891123 5 C py
# 244 0.875389 9 F py 43 -0.852672 2 O s
#
# Vector 292 Occ=0.000000D+00 E= 6.348476D+00
# MO Center= 1.8D+00, 5.7D-01, 1.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.751970 5 C s 72 -1.327356 3 C s
# 241 -1.180798 9 F pz 73 -1.127637 3 C px
# 237 0.944107 9 F pz 245 0.831445 9 F pz
# 131 -0.779909 5 C px 183 0.689477 7 F pz
# 14 -0.658460 1 C s 179 -0.553249 7 F pz
#
# Vector 293 Occ=0.000000D+00 E= 6.365721D+00
# MO Center= 1.0D+00, 4.7D-01, 6.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.278158 3 C s 130 -1.562240 5 C s
# 217 -1.167871 8 C s 68 1.096878 3 C s
# 131 1.093409 5 C px 214 1.062674 8 C px
# 268 1.041591 10 F px 264 -0.828314 10 F px
# 272 -0.812205 10 F px 215 0.788906 8 C py
#
# Vector 294 Occ=0.000000D+00 E= 6.397178D+00
# MO Center= 1.3D+00, 7.2D-01, 9.3D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.679493 5 C s 217 -1.220330 8 C s
# 183 -0.965727 7 F pz 68 -0.928997 3 C s
# 241 -0.793638 9 F pz 179 0.763520 7 F pz
# 159 -0.753745 6 F s 269 0.732793 10 F py
# 275 0.719195 10 F s 213 -0.709495 8 C s
#
# Vector 295 Occ=0.000000D+00 E= 6.417731D+00
# MO Center= 5.6D-01, 7.8D-01, -8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.096365 5 C s 72 -2.662173 3 C s
# 73 -1.456411 3 C px 159 -1.414048 6 F s
# 126 1.223184 5 C s 129 -1.194406 5 C pz
# 133 0.970309 5 C pz 153 0.881225 6 F py
# 68 -0.874474 3 C s 131 -0.797563 5 C px
#
# Vector 296 Occ=0.000000D+00 E= 6.427882D+00
# MO Center= 7.7D-01, 1.7D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.250427 5 C s 72 1.197014 3 C s
# 128 1.173749 5 C py 300 1.023916 11 O s
# 153 0.951751 6 F py 188 -0.898073 7 F s
# 43 -0.886944 2 O s 215 0.800186 8 C py
# 275 -0.759495 10 F s 70 -0.754392 3 C py
#
# Vector 297 Occ=0.000000D+00 E= 6.452470D+00
# MO Center= 1.2D+00, 6.4D-01, 7.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 -0.928861 10 F px 159 0.895536 6 F s
# 214 -0.831863 8 C px 271 -0.795857 10 F s
# 129 0.756036 5 C pz 272 0.723517 10 F px
# 264 0.717350 10 F px 97 -0.686730 4 O s
# 215 0.685353 8 C py 131 0.678282 5 C px
#
# Vector 298 Occ=0.000000D+00 E= 6.491392D+00
# MO Center= 8.9D-01, 5.5D-01, -6.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.420020 8 C s 127 1.368958 5 C px
# 68 1.160401 3 C s 131 -1.141317 5 C px
# 152 1.099403 6 F px 246 -1.058635 9 F s
# 69 0.961703 3 C px 184 -0.934608 7 F s
# 156 -0.883880 6 F px 181 0.854933 7 F px
#
# Vector 299 Occ=0.000000D+00 E= 6.600616D+00
# MO Center= 1.8D+00, -3.8D-03, 6.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.181873 8 C s 217 3.256954 8 C s
# 72 -2.790916 3 C s 126 1.250458 5 C s
# 239 -1.225613 9 F px 209 -1.143927 8 C s
# 304 -1.119959 11 O s 131 -1.110374 5 C px
# 68 -1.083012 3 C s 243 0.921190 9 F px
#
# Vector 300 Occ=0.000000D+00 E= 6.616422D+00
# MO Center= 5.7D-01, 7.7D-01, -7.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.371027 5 C s 126 5.144498 5 C s
# 72 -4.534348 3 C s 68 -2.954373 3 C s
# 73 -1.729016 3 C px 217 -1.676735 8 C s
# 69 -1.481034 3 C px 159 -1.404081 6 F s
# 122 -1.344034 5 C s 188 -1.343920 7 F s
#
# Vector 301 Occ=0.000000D+00 E= 6.735968D+00
# MO Center= 9.7D-01, 1.6D-01, 9.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.410295 5 C s 270 -1.112168 10 F pz
# 68 -1.008944 3 C s 130 -0.973251 5 C s
# 217 0.969783 8 C s 43 0.925967 2 O s
# 239 0.823536 9 F px 266 0.821048 10 F pz
# 216 0.705331 8 C pz 300 0.661109 11 O s
#
# Vector 302 Occ=0.000000D+00 E= 6.769118D+00
# MO Center= -1.0D+00, 4.5D-01, 3.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.297613 8 C s 107 -0.954856 4 O dxz
# 126 -0.869701 5 C s 68 -0.693342 3 C s
# 130 -0.660838 5 C s 109 -0.571177 4 O dyz
# 108 0.522912 4 O dyy 217 0.516994 8 C s
# 113 0.482350 4 O dxz 275 -0.477264 10 F s
#
# Vector 303 Occ=0.000000D+00 E= 6.812967D+00
# MO Center= 1.5D-02, 7.4D-01, -4.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.070454 5 C s 182 -0.997359 7 F py
# 154 -0.922750 6 F pz 178 0.727407 7 F py
# 106 -0.693006 4 O dxy 150 0.681572 6 F pz
# 107 0.674219 4 O dxz 132 0.541788 5 C py
# 124 -0.498307 5 C py 186 0.498977 7 F py
#
# Vector 304 Occ=0.000000D+00 E= 6.887843D+00
# MO Center= -1.1D+00, 4.0D-01, 4.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.822027 1 C s 126 1.485846 5 C s
# 106 1.220611 4 O dxy 43 -1.091548 2 O s
# 39 -0.931071 2 O s 112 -0.821717 4 O dxy
# 109 0.769208 4 O dyz 70 -0.730273 3 C py
# 83 0.706145 3 C dxy 213 -0.608692 8 C s
#
# Vector 305 Occ=0.000000D+00 E= 6.911554D+00
# MO Center= -7.6D-01, -3.5D-01, 2.3D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.063509 1 C s 43 -1.005882 2 O s
# 128 0.962217 5 C py 310 -0.935006 11 O dxz
# 68 0.900765 3 C s 70 -0.901382 3 C py
# 130 0.874939 5 C s 184 -0.827186 7 F s
# 49 0.818786 2 O dxz 39 -0.727078 2 O s
#
# Vector 306 Occ=0.000000D+00 E= 6.975340D+00
# MO Center= -1.7D-01, -8.2D-01, 1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.085876 5 C s 213 -2.504962 8 C s
# 128 -1.264454 5 C py 310 1.187704 11 O dxz
# 155 -0.898304 6 F s 217 -0.845133 8 C s
# 122 -0.826755 5 C s 316 -0.825788 11 O dxz
# 68 -0.750394 3 C s 49 0.721579 2 O dxz
#
# Vector 307 Occ=0.000000D+00 E= 6.995577D+00
# MO Center= -1.5D+00, -3.6D-01, -3.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 0.826849 2 O dzz 50 -0.745724 2 O dyy
# 58 -0.619209 2 O dzz 48 0.609520 2 O dxy
# 213 0.592874 8 C s 130 0.576099 5 C s
# 126 0.540094 5 C s 56 0.496414 2 O dyy
# 155 -0.452672 6 F s 108 0.445563 4 O dyy
#
# Vector 308 Occ=0.000000D+00 E= 7.048645D+00
# MO Center= 2.1D-01, -1.0D+00, 2.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.461568 2 O s 126 1.432303 5 C s
# 312 -1.359020 11 O dyz 130 -1.149925 5 C s
# 318 1.039519 11 O dyz 155 -0.920139 6 F s
# 68 -0.853647 3 C s 128 -0.851159 5 C py
# 43 0.784343 2 O s 72 0.757347 3 C s
#
# Vector 309 Occ=0.000000D+00 E= 7.073817D+00
# MO Center= -1.1D+00, -4.9D-01, -1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.813400 2 O s 126 -1.497359 5 C s
# 68 -1.264780 3 C s 213 1.259911 8 C s
# 51 -1.234650 2 O dyz 83 -1.171492 3 C dxy
# 57 0.970449 2 O dyz 41 0.850527 2 O py
# 312 0.808500 11 O dyz 42 0.789999 2 O pz
#
# Vector 310 Occ=0.000000D+00 E= 7.118093D+00
# MO Center= 5.9D-01, -1.1D+00, 3.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.476353 5 C s 300 2.216647 11 O s
# 68 -1.375854 3 C s 301 1.197175 11 O px
# 351 -1.079141 15 H s 309 -0.910952 11 O dxy
# 213 0.905509 8 C s 209 -0.834537 8 C s
# 230 -0.833966 8 C dyy 315 0.785092 11 O dxy
#
# Vector 311 Occ=0.000000D+00 E= 7.147810D+00
# MO Center= -1.1D+00, -1.9D-02, 2.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.432262 5 C s 300 0.950115 11 O s
# 72 -0.849135 3 C s 128 -0.814771 5 C py
# 301 0.767019 11 O px 85 0.747864 3 C dyy
# 143 -0.683757 5 C dyy 155 -0.664149 6 F s
# 68 -0.648364 3 C s 110 0.650414 4 O dzz
#
# Vector 312 Occ=0.000000D+00 E= 7.230377D+00
# MO Center= 3.2D-01, -9.2D-01, 5.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.266926 11 O s 126 -3.439189 5 C s
# 97 2.382212 4 O s 68 1.800269 3 C s
# 215 1.722307 8 C py 130 1.668856 5 C s
# 217 -1.545745 8 C s 302 1.349987 11 O py
# 43 -1.016393 2 O s 70 -0.936805 3 C py
#
# Vector 313 Occ=0.000000D+00 E= 7.274227D+00
# MO Center= -1.0D+00, 2.9D-01, 5.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.888671 4 O s 300 -2.603127 11 O s
# 130 -2.419019 5 C s 70 -2.106895 3 C py
# 72 1.936183 3 C s 71 -1.815299 3 C pz
# 43 -1.748786 2 O s 98 1.446295 4 O px
# 85 -1.358949 3 C dyy 100 -1.158627 4 O pz
#
# Vector 314 Occ=0.000000D+00 E= 7.328530D+00
# MO Center= -1.6D+00, 4.1D-01, 2.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.909707 4 O s 39 2.981160 2 O s
# 82 -2.404837 3 C dxx 99 -1.695574 4 O py
# 64 -1.661742 3 C s 84 1.525684 3 C dxz
# 87 -1.473195 3 C dzz 126 -1.471234 5 C s
# 14 -1.411007 1 C s 115 1.362271 4 O dyz
#
# Vector 315 Occ=0.000000D+00 E= 7.446222D+00
# MO Center= 5.5D-01, -1.4D+00, 3.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.846951 3 C s 217 -2.046461 8 C s
# 351 1.881643 15 H s 302 1.655093 11 O py
# 315 1.231279 11 O dxy 68 1.194993 3 C s
# 309 -1.175740 11 O dxy 304 1.066037 11 O s
# 301 -0.981701 11 O px 40 0.828794 2 O px
#
# Vector 316 Occ=0.000000D+00 E= 7.447721D+00
# MO Center= -1.5D+00, -5.2D-01, -3.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.977557 3 C s 39 1.867389 2 O s
# 126 -1.782295 5 C s 86 -1.767956 3 C dyz
# 54 1.613402 2 O dxy 213 1.605188 8 C s
# 48 -1.430304 2 O dxy 85 -1.409954 3 C dyy
# 40 1.336801 2 O px 64 -1.039505 3 C s
#
# Vector 317 Occ=0.000000D+00 E= 7.506474D+00
# MO Center= -1.5D+00, -7.5D-01, -5.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.818747 5 C s 126 1.787246 5 C s
# 6 1.406153 1 C s 83 -1.315110 3 C dxy
# 217 1.316376 8 C s 40 1.221486 2 O px
# 41 1.182983 2 O py 53 -1.112206 2 O dxx
# 70 1.090476 3 C py 57 1.023641 2 O dyz
#
# Vector 318 Occ=0.000000D+00 E= 8.700841D+00
# MO Center= 1.2D+00, -1.9D-01, 5.0D-01, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.611120 8 C s 209 4.646900 8 C s
# 126 -3.589385 5 C s 230 -3.419481 8 C dyy
# 232 -3.341167 8 C dzz 227 -3.316135 8 C dxx
# 224 -3.066443 8 C dyy 221 -3.022057 8 C dxx
# 226 -3.033682 8 C dzz 130 1.953470 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.751852D+00
# MO Center= 3.8D-01, 4.6D-01, -4.2D-01, r^2= 7.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 13.318320 5 C s 122 4.632831 5 C s
# 143 -3.515200 5 C dyy 145 -3.432145 5 C dzz
# 140 -3.414328 5 C dxx 134 -3.091381 5 C dxx
# 137 -3.077488 5 C dyy 139 -3.088599 5 C dzz
# 68 -2.601672 3 C s 118 -1.740355 5 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.789825D+00
# MO Center= -3.0D+00, -1.0D+00, -3.3D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.016590 1 C s 6 5.539685 1 C s
# 18 -3.204640 1 C dxx 21 -3.191324 1 C dyy
# 23 -3.196835 1 C dzz 27 -3.157976 1 C dyy
# 29 -3.148893 1 C dzz 24 -2.996162 1 C dxx
# 43 -2.117323 2 O s 2 -1.809687 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.845145D+00
# MO Center= -1.1D+00, 3.6D-01, -8.2D-03, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.654279 3 C s 64 5.150101 3 C s
# 85 -3.075729 3 C dyy 87 -3.087729 3 C dzz
# 79 -3.023894 3 C dyy 81 -3.021488 3 C dzz
# 76 -2.999251 3 C dxx 82 -2.952010 3 C dxx
# 43 -1.831520 2 O s 60 -1.698342 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.025075D+00
# MO Center= 1.9D+00, 1.4D-01, 8.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.951759 3 C s 280 -0.880670 10 F dxy
# 254 0.777954 9 F dyz 255 -0.573222 9 F dzz
# 253 0.519509 9 F dyy 283 0.517392 10 F dyz
# 155 0.445335 6 F s 97 -0.430352 4 O s
# 286 0.421161 10 F dxy 279 0.399128 10 F dxx
#
# Vector 323 Occ=0.000000D+00 E= 9.044496D+00
# MO Center= 6.9D-01, 8.6D-01, -9.2D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.222223 6 F dxy 194 1.195207 7 F dxz
# 72 0.865806 3 C s 130 -0.798074 5 C s
# 300 0.651782 11 O s 215 0.631113 8 C py
# 170 -0.596743 6 F dxy 200 -0.580780 7 F dxz
# 271 -0.476061 10 F s 193 0.472603 7 F dxy
#
# Vector 324 Occ=0.000000D+00 E= 9.064457D+00
# MO Center= 1.6D+00, 4.2D-01, 4.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 1.111125 9 F dyz 68 -0.962249 3 C s
# 280 -0.738621 10 F dxy 64 -0.578269 3 C s
# 260 -0.554501 9 F dyz 304 0.429424 11 O s
# 197 -0.418091 7 F dzz 192 0.410971 7 F dxx
# 129 0.392606 5 C pz 130 0.387299 5 C s
#
# Vector 325 Occ=0.000000D+00 E= 9.104336D+00
# MO Center= 7.9D-01, 4.7D-01, -6.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.056578 3 C s 163 -0.649081 6 F dxx
# 64 0.645359 3 C s 97 -0.614876 4 O s
# 166 0.598053 6 F dyy 39 0.572495 2 O s
# 70 0.541651 3 C py 215 0.519382 8 C py
# 130 0.508814 5 C s 194 0.460425 7 F dxz
#
# Vector 326 Occ=0.000000D+00 E= 9.146966D+00
# MO Center= 1.6D+00, 3.4D-01, 4.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.830549 5 C s 254 -1.074348 9 F dyz
# 280 -0.950310 10 F dxy 130 0.880964 5 C s
# 122 -0.716011 5 C s 251 -0.613848 9 F dxy
# 260 0.573693 9 F dyz 196 0.564036 7 F dyz
# 286 0.503580 10 F dxy 184 -0.500347 7 F s
#
# Vector 327 Occ=0.000000D+00 E= 9.155454D+00
# MO Center= 1.0D+00, 8.4D-01, -3.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.166951 8 C s 126 -1.733626 5 C s
# 130 0.920860 5 C s 122 0.913711 5 C s
# 194 0.875120 7 F dxz 209 -0.796979 8 C s
# 280 0.773130 10 F dxy 252 -0.586258 9 F dxz
# 197 -0.486886 7 F dzz 140 0.466057 5 C dxx
#
# Vector 328 Occ=0.000000D+00 E= 9.161188D+00
# MO Center= 1.5D+00, 1.6D-01, 3.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.348191 5 C s 126 1.036601 5 C s
# 281 0.849832 10 F dxz 68 0.759486 3 C s
# 188 -0.711966 7 F s 164 -0.664101 6 F dxy
# 217 -0.632877 8 C s 255 0.579490 9 F dzz
# 253 -0.573959 9 F dyy 230 -0.482786 8 C dyy
#
# Vector 329 Occ=0.000000D+00 E= 9.192517D+00
# MO Center= 8.1D-01, 6.9D-01, -8.3D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.633100 8 C s 64 1.090817 3 C s
# 10 -1.054321 1 C s 126 1.028184 5 C s
# 68 -0.971092 3 C s 167 -0.915392 6 F dyz
# 217 -0.895530 8 C s 72 0.836498 3 C s
# 300 -0.809288 11 O s 194 0.710422 7 F dxz
#
# Vector 330 Occ=0.000000D+00 E= 9.194464D+00
# MO Center= 1.1D+00, 5.0D-01, -4.6D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.513903 8 C s 164 -0.801162 6 F dxy
# 280 -0.748795 10 F dxy 196 -0.743466 7 F dyz
# 281 -0.690846 10 F dxz 216 -0.638782 8 C pz
# 126 0.612134 5 C s 252 0.600873 9 F dxz
# 209 -0.587525 8 C s 194 0.584082 7 F dxz
#
# Vector 331 Occ=0.000000D+00 E= 9.215957D+00
# MO Center= 1.2D+00, 5.2D-01, -5.2D-03, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.886364 5 C s 196 0.873920 7 F dyz
# 252 0.806007 9 F dxz 68 0.797429 3 C s
# 281 -0.800116 10 F dxz 128 -0.787596 5 C py
# 126 -0.612037 5 C s 167 -0.608466 6 F dyz
# 129 -0.542188 5 C pz 184 0.489625 7 F s
#
# Vector 332 Occ=0.000000D+00 E= 9.334919D+00
# MO Center= 1.1D+00, 3.6D-01, 1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 0.853216 6 F dxz 283 0.777574 10 F dyz
# 68 0.749591 3 C s 215 -0.605678 8 C py
# 127 0.567296 5 C px 171 -0.528650 6 F dxz
# 284 -0.500169 10 F dzz 164 0.483440 6 F dxy
# 126 -0.480904 5 C s 289 -0.482785 10 F dyz
#
# Vector 333 Occ=0.000000D+00 E= 9.407691D+00
# MO Center= 2.0D+00, 1.3D-01, -9.1D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 251 1.380597 9 F dxy 213 -1.180044 8 C s
# 126 -1.015440 5 C s 257 -0.915084 9 F dxy
# 165 -0.768718 6 F dxz 130 -0.727626 5 C s
# 228 -0.653710 8 C dxy 300 0.649556 11 O s
# 122 0.621889 5 C s 127 -0.561321 5 C px
#
# Vector 334 Occ=0.000000D+00 E= 9.431918D+00
# MO Center= 9.5D-01, 1.1D+00, 9.0D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 -1.415388 7 F dxy 126 1.390203 5 C s
# 72 1.110800 3 C s 199 0.957919 7 F dxy
# 97 0.904029 4 O s 141 0.796944 5 C dxy
# 130 -0.721527 5 C s 213 0.705681 8 C s
# 231 0.694130 8 C dyz 83 0.629350 3 C dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.524528D+00
# MO Center= 1.2D+00, 3.2D-01, 7.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.531113 3 C s 141 -1.186037 5 C dxy
# 97 -1.126582 4 O s 83 -1.077415 3 C dxy
# 39 1.059921 2 O s 142 -1.010014 5 C dxz
# 165 1.010926 6 F dxz 130 -1.000362 5 C s
# 126 0.900481 5 C s 283 -0.798807 10 F dyz
#
# Vector 336 Occ=0.000000D+00 E= 9.587082D+00
# MO Center= 8.1D-01, 7.8D-01, -7.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.936723 8 C s 126 -1.441765 5 C s
# 196 -1.279499 7 F dyz 144 1.145586 5 C dyz
# 202 0.966855 7 F dyz 142 0.740094 5 C dxz
# 165 -0.652926 6 F dxz 230 -0.650324 8 C dyy
# 97 0.643156 4 O s 140 0.575322 5 C dxx
#
# Vector 337 Occ=0.000000D+00 E= 9.631184D+00
# MO Center= 1.3D+00, 3.3D-01, 2.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.175444 5 C s 281 1.081979 10 F dxz
# 141 -0.962149 5 C dxy 229 -0.955481 8 C dxz
# 228 -0.933817 8 C dxy 287 -0.840972 10 F dxz
# 300 -0.766966 11 O s 122 -0.608383 5 C s
# 145 -0.604165 5 C dzz 251 0.604697 9 F dxy
#
# Vector 338 Occ=0.000000D+00 E= 9.787887D+00
# MO Center= 8.9D-01, 2.0D-01, 7.5D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.895725 8 C s 126 -2.481042 5 C s
# 130 2.246734 5 C s 271 2.126899 10 F s
# 155 -2.059817 6 F s 129 -1.446730 5 C pz
# 216 -1.263022 8 C pz 232 -1.256886 8 C dzz
# 145 1.237960 5 C dzz 274 -1.123347 10 F pz
#
# Vector 339 Occ=0.000000D+00 E= 9.819454D+00
# MO Center= 2.2D+00, 2.5D-01, 9.0D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.052785 9 F s 213 1.873469 8 C s
# 214 -1.653417 8 C px 68 -1.633354 3 C s
# 227 -1.621300 8 C dxx 126 1.582757 5 C s
# 243 -1.558005 9 F px 184 1.469612 7 F s
# 210 -0.933065 8 C px 143 -0.913742 5 C dyy
#
# Vector 340 Occ=0.000000D+00 E= 9.834190D+00
# MO Center= 9.4D-01, 8.3D-01, -1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.349958 5 C s 184 2.358170 7 F s
# 213 -1.918833 8 C s 271 1.727370 10 F s
# 143 -1.681682 5 C dyy 72 1.592702 3 C s
# 145 -1.305687 5 C dzz 128 -1.297411 5 C py
# 130 -1.258703 5 C s 186 -1.253729 7 F py
#
# Vector 341 Occ=0.000000D+00 E= 9.839958D+00
# MO Center= 8.3D-01, 7.3D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.306838 8 C s 155 2.269505 6 F s
# 184 -2.240036 7 F s 128 1.924030 5 C py
# 271 1.483741 10 F s 126 -1.474246 5 C s
# 186 1.124990 7 F py 158 1.041899 6 F pz
# 124 0.921012 5 C py 232 -0.921681 8 C dzz
#
# Vector 342 Occ=0.000000D+00 E= 1.774149D+01
# MO Center= -1.1D+00, -2.6D-01, 1.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.756243 2 O s 93 4.758342 4 O s
# 39 4.241053 2 O s 97 3.753459 4 O s
# 296 3.711664 11 O s 130 3.428460 5 C s
# 217 -3.008912 8 C s 300 2.898552 11 O s
# 72 2.326584 3 C s 47 -2.074010 2 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.781000D+01
# MO Center= 3.5D-01, -1.3D+00, 3.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.631123 11 O s 300 5.976707 11 O s
# 217 4.367258 8 C s 35 -3.237302 2 O s
# 72 -3.039346 3 C s 311 -2.907868 11 O dyy
# 313 -2.904009 11 O dzz 304 -2.881481 11 O s
# 308 -2.887688 11 O dxx 39 -2.535286 2 O s
#
# Vector 344 Occ=0.000000D+00 E= 1.793111D+01
# MO Center= -1.7D+00, 2.5D-01, 9.2D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.806145 4 O s 39 -5.511810 2 O s
# 93 5.517810 4 O s 35 -4.887800 2 O s
# 105 -2.483419 4 O dxx 108 -2.483638 4 O dyy
# 110 -2.482515 4 O dzz 50 2.210164 2 O dyy
# 52 2.205804 2 O dzz 111 -2.195356 4 O dxx
#
# Vector 345 Occ=0.000000D+00 E= 2.299269D+01
# MO Center= 1.9D+00, 1.1D-01, 6.9D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.255507 9 F s 267 -5.209504 10 F s
# 242 4.471952 9 F s 271 -3.668566 10 F s
# 250 -2.516609 9 F dxx 253 -2.504210 9 F dyy
# 255 -2.515834 9 F dzz 72 2.115569 3 C s
# 259 -2.115044 9 F dyy 279 2.092087 10 F dxx
#
# Vector 346 Occ=0.000000D+00 E= 2.317540D+01
# MO Center= 1.2D+00, 7.1D-01, -9.8D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 4.981811 7 F s 184 4.343884 7 F s
# 238 4.268657 9 F s 151 -3.567410 6 F s
# 267 3.582297 10 F s 242 3.326696 9 F s
# 155 -2.836290 6 F s 271 2.681142 10 F s
# 195 -2.065009 7 F dyy 192 -2.048239 7 F dxx
#
# Vector 347 Occ=0.000000D+00 E= 2.325282D+01
# MO Center= 1.2D+00, 6.1D-01, 4.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.727726 5 C s 267 -5.404797 10 F s
# 180 4.394108 7 F s 217 -4.264764 8 C s
# 271 -4.197363 10 F s 184 3.555176 7 F s
# 238 -3.378218 9 F s 151 -3.076870 6 F s
# 155 -2.879711 6 F s 242 -2.536131 9 F s
#
# Vector 348 Occ=0.000000D+00 E= 2.337745D+01
# MO Center= 6.4D-01, 6.1D-01, -1.2D+00, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.413944 5 C s 151 6.496320 6 F s
# 72 -5.546349 3 C s 155 5.452215 6 F s
# 217 -5.057115 8 C s 180 4.940749 7 F s
# 184 3.965904 7 F s 126 -3.481659 5 C s
# 163 -2.662684 6 F dxx 166 -2.654911 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.527606D+01
# MO Center= -3.0D+00, -9.7D-01, -3.2D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.256207 1 C s 6 4.872433 1 C s
# 2 -4.472754 1 C s 27 -3.312722 1 C dyy
# 29 -3.241317 1 C dzz 24 -3.136756 1 C dxx
# 18 -2.731689 1 C dxx 21 -2.735777 1 C dyy
# 23 -2.743815 1 C dzz 1 2.508360 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.559023D+01
# MO Center= 1.3D-01, 1.7D-01, -7.1D-03, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.175004 5 C s 213 6.666434 8 C s
# 68 4.710149 3 C s 64 3.277708 3 C s
# 209 2.801983 8 C s 118 -2.779625 5 C s
# 122 2.748878 5 C s 205 -2.625507 8 C s
# 60 -2.516068 3 C s 140 -2.338544 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.607471D+01
# MO Center= -4.8D-01, 1.9D-01, 5.8D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.991901 3 C s 213 -7.569767 8 C s
# 64 3.837995 3 C s 60 -3.816416 3 C s
# 126 -3.319257 5 C s 82 -3.195934 3 C dxx
# 87 -3.037304 3 C dzz 85 -2.964066 3 C dyy
# 43 -2.465344 2 O s 81 -2.370932 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.641950D+01
# MO Center= 6.8D-01, 1.6D-01, -1.2D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.316217 5 C s 213 -10.950651 8 C s
# 68 -3.480209 3 C s 118 -3.475833 5 C s
# 143 -3.230501 5 C dyy 140 -3.201728 5 C dxx
# 145 -3.172060 5 C dzz 205 3.056192 8 C s
# 227 2.810008 8 C dxx 232 2.818712 8 C dzz
#
# Vector 353 Occ=0.000000D+00 E= 6.749849D+01
# MO Center= -9.2D-01, -2.7D-02, 4.0D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.914393 4 O s 93 3.884643 4 O s
# 130 3.774557 5 C s 300 3.334672 11 O s
# 89 -3.196889 4 O s 296 2.917333 11 O s
# 217 -2.893480 8 C s 39 2.616046 2 O s
# 292 -2.370318 11 O s 101 -2.278593 4 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.785399D+01
# MO Center= 1.7D-01, -1.0D+00, 4.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.894466 11 O s 217 5.187589 8 C s
# 296 4.404850 11 O s 292 -3.676086 11 O s
# 72 -3.591051 3 C s 97 -3.533044 4 O s
# 304 -3.072184 11 O s 291 2.276643 11 O s
# 314 -2.225924 11 O dxx 317 -2.195700 11 O dyy
#
# Vector 355 Occ=0.000000D+00 E= 6.822166D+01
# MO Center= -1.7D+00, -2.3D-01, -2.6D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.879485 2 O s 97 -5.682856 4 O s
# 35 4.338873 2 O s 31 -3.701124 2 O s
# 93 -2.716450 4 O s 53 -2.393641 2 O dxx
# 89 2.400826 4 O s 30 2.282360 2 O s
# 58 -2.280694 2 O dzz 56 -2.260631 2 O dyy
#
# Vector 356 Occ=0.000000D+00 E= 8.514244D+01
# MO Center= 1.9D+00, 1.1D-01, 7.2D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.858444 9 F s 238 3.831091 9 F s
# 267 -3.249542 10 F s 271 -3.220931 10 F s
# 234 -3.127297 9 F s 263 2.651117 10 F s
# 233 2.050945 9 F s 72 2.038697 3 C s
# 262 -1.738779 10 F s 259 -1.634034 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.581035D+01
# MO Center= 1.3D+00, 6.3D-01, -5.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.643991 7 F s 242 3.021678 9 F s
# 180 2.878826 7 F s 238 2.750984 9 F s
# 155 -2.544650 6 F s 271 2.475230 10 F s
# 176 -2.423920 7 F s 267 2.356563 10 F s
# 151 -2.283146 6 F s 234 -2.243607 9 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.606186D+01
# MO Center= 1.1D+00, 7.3D-01, 3.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.465197 5 C s 217 -4.408956 8 C s
# 184 3.548280 7 F s 271 -3.486703 10 F s
# 267 -3.219250 10 F s 180 3.114161 7 F s
# 263 2.602542 10 F s 176 -2.537529 7 F s
# 155 -2.346542 6 F s 242 -2.224341 9 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.649943D+01
# MO Center= 6.2D-01, 5.6D-01, -1.2D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.503802 5 C s 72 -5.234648 3 C s
# 155 5.024094 6 F s 217 -4.566019 8 C s
# 151 4.202401 6 F s 147 -3.447504 6 F s
# 184 3.398636 7 F s 126 -3.312045 5 C s
# 180 3.004358 7 F s 176 -2.442582 7 F s
#
#
# center of mass
# --------------
# x = 0.16074822 y = 0.08069751 z = 0.02389810
#
# moments of inertia (a.u.)
# ------------------
# 1067.312445764480 -110.142100384814 -197.434316215879
# -110.142100384814 2155.923326021856 -3.262525435036
# -197.434316215879 -3.262525435036 2187.489628729194
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.476679 -1.046973 -1.046973 1.617267
# 1 0 1 0 -1.285667 -0.759549 -0.759549 0.233431
# 1 0 0 1 -0.014534 -1.162080 -1.162080 2.309627
#
# 2 2 0 0 -38.302591 -455.744919 -455.744919 873.187246
# 2 1 1 0 0.151021 -33.035325 -33.035325 66.221671
# 2 1 0 1 3.280519 -50.731946 -50.731946 104.744412
# 2 0 2 0 -44.390714 -165.063307 -165.063307 285.735899
# 2 0 1 1 -2.990526 -1.887756 -1.887756 0.784986
# 2 0 0 2 -47.001218 -149.677136 -149.677136 252.353054
#
# Line search:
# step= 1.00 grad=-3.1D-02 hess= 1.7D-02 energy= -780.145421 mode=downhill
# new step= 0.89 predicted energy= -780.145619
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# Step 1
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -3.05641089 -1.00746649 -0.32773063
# 2 O 8.0000 -1.68518457 -0.74825551 -0.65797310
# 3 C 6.0000 -1.15413199 0.32172745 -0.06384783
# 4 O 8.0000 -1.70953965 1.06192566 0.67629120
# 5 C 6.0000 0.31974568 0.47448232 -0.44283501
# 6 F 9.0000 0.55749801 -0.01929687 -1.67602458
# 7 F 9.0000 0.65086072 1.77806578 -0.45159338
# 8 C 6.0000 1.26843846 -0.23535279 0.53656558
# 9 F 9.0000 2.56723679 -0.02140015 0.17226594
# 10 F 9.0000 1.13195888 0.29330018 1.77713245
# 11 O 8.0000 0.98501469 -1.58921233 0.53290132
# 12 H 1.0000 -3.36132615 -1.83530538 -0.96193708
# 13 H 1.0000 -3.67432427 -0.13608977 -0.53470307
# 14 H 1.0000 -3.14709487 -1.29247352 0.71915640
# 15 H 1.0000 1.79083143 -2.01314043 0.84990441
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# F 18.998400
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 738.8615666881
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 1.4442176053 0.2173506822 2.0619037594
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 20.9
# Time prior to 1st pass: 20.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1454186320 -1.52D+03 2.61D-04 1.74D-03 21.7
# d= 0,ls=0.0,diis 2 -780.1456496360 -2.31D-04 3.05D-05 7.76D-05 22.4
# d= 0,ls=0.0,diis 3 -780.1456459865 3.65D-06 1.80D-05 1.31D-04 23.1
# d= 0,ls=0.0,diis 4 -780.1456559789 -9.99D-06 5.54D-06 9.57D-06 23.8
# d= 0,ls=0.0,diis 5 -780.1456567182 -7.39D-07 2.22D-06 1.59D-06 24.5
#
#
# Total DFT energy = -780.145656718173
# One electron energy = -2545.911354008484
# Coulomb energy = 1117.798290011222
# Exchange-Corr. energy = -90.894159409001
# Nuclear repulsion energy = 738.861566688090
#
# Numeric. integr. density = 88.000001341072
#
# Total iterative time = 3.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.473447D+01
# MO Center= 2.6D+00, -2.1D-02, 1.7D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548717 9 F s 234 0.466918 9 F s
# 242 0.026009 9 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.472995D+01
# MO Center= 1.1D+00, 2.9D-01, 1.8D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548720 10 F s 263 0.466885 10 F s
# 271 0.026399 10 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.472801D+01
# MO Center= 6.5D-01, 1.8D+00, -4.5D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548736 7 F s 176 0.466802 7 F s
# 130 0.054338 5 C s 184 0.029189 7 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.472767D+01
# MO Center= 5.6D-01, -1.9D-02, -1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548740 6 F s 147 0.466780 6 F s
# 130 0.037393 5 C s 155 0.029607 6 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.920920D+01
# MO Center= -1.7D+00, -7.5D-01, -6.6D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552724 2 O s 31 0.463146 2 O s
# 39 0.041404 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.920237D+01
# MO Center= 9.9D-01, -1.6D+00, 5.3D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552710 11 O s 292 0.463220 11 O s
# 300 0.037444 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.915544D+01
# MO Center= -1.7D+00, 1.1D+00, 6.8D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552672 4 O s 89 0.463254 4 O s
# 97 0.044354 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043305D+01
# MO Center= 1.3D+00, -2.4D-01, 5.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565564 8 C s 205 0.453143 8 C s
# 213 0.093264 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.039107D+01
# MO Center= 3.2D-01, 4.7D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565465 5 C s 118 0.452986 5 C s
# 126 0.099058 5 C s 140 -0.025661 5 C dxx
# 143 -0.025526 5 C dyy 145 -0.025098 5 C dzz
#
# Vector 10 Occ=2.000000D+00 E=-1.034128D+01
# MO Center= -1.2D+00, 3.2D-01, -6.4D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565236 3 C s 60 0.452911 3 C s
# 68 0.086563 3 C s 64 0.026350 3 C s
# 82 -0.025286 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.024901D+01
# MO Center= -3.1D+00, -1.0D+00, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565235 1 C s 2 0.453149 1 C s
# 10 0.073097 1 C s 6 0.028841 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.316427D+00
# MO Center= 1.3D+00, 3.2D-01, 1.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.289416 9 F s 267 0.274365 10 F s
# 180 0.228551 7 F s 242 0.221366 9 F s
# 151 0.211310 6 F s 271 0.209373 10 F s
# 184 0.180038 7 F s 209 0.175388 8 C s
# 155 0.168668 6 F s 122 0.137332 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.293794D+00
# MO Center= 9.8D-01, 5.1D-01, -2.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.306057 6 F s 180 0.296127 7 F s
# 267 -0.242991 10 F s 155 0.226215 6 F s
# 238 -0.223549 9 F s 184 0.218882 7 F s
# 271 -0.174912 10 F s 242 -0.164497 9 F s
# 122 0.133086 5 C s 130 0.111578 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.242638D+00
# MO Center= 1.3D+00, 4.0D-01, 1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.324636 9 F s 267 -0.312698 10 F s
# 180 -0.271243 7 F s 151 0.250721 6 F s
# 242 0.229963 9 F s 271 -0.218148 10 F s
# 184 -0.196903 7 F s 155 0.182309 6 F s
# 234 -0.107278 9 F s 263 0.103533 10 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.237311D+00
# MO Center= 1.0D+00, 5.0D-01, -2.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.327722 6 F s 180 -0.310778 7 F s
# 267 0.272300 10 F s 238 -0.259525 9 F s
# 155 0.243959 6 F s 184 -0.228273 7 F s
# 271 0.195125 10 F s 242 -0.186531 9 F s
# 147 -0.108809 6 F s 176 0.103102 7 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.150601D+00
# MO Center= -1.6D+00, -4.0D-02, -1.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.391875 2 O s 93 0.272700 4 O s
# 64 0.233370 3 C s 39 0.212146 2 O s
# 97 0.175885 4 O s 31 -0.129822 2 O s
# 60 -0.099544 3 C s 89 -0.093567 4 O s
# 30 -0.084127 2 O s 68 0.075905 3 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.103135D+00
# MO Center= 1.2D+00, -1.3D+00, 5.9D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.507692 11 O s 300 0.316430 11 O s
# 292 -0.170615 11 O s 209 0.128443 8 C s
# 238 -0.121075 9 F s 267 -0.110296 10 F s
# 291 -0.110604 11 O s 211 -0.093065 8 C py
# 350 0.088164 15 H s 242 -0.087034 9 F s
#
# Vector 18 Occ=2.000000D+00 E=-1.068086D+00
# MO Center= -1.6D+00, 2.8D-01, 7.9D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.399137 4 O s 35 -0.344879 2 O s
# 97 0.253569 4 O s 39 -0.211034 2 O s
# 89 -0.136957 4 O s 31 0.114109 2 O s
# 66 0.107326 3 C py 62 0.089902 3 C py
# 64 0.090068 3 C s 88 -0.088997 4 O s
#
# Vector 19 Occ=2.000000D+00 E=-8.217488D-01
# MO Center= 7.7D-02, 4.3D-02, -1.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.351944 5 C s 72 0.255780 3 C s
# 209 0.228288 8 C s 130 -0.226474 5 C s
# 64 0.160053 3 C s 151 -0.145323 6 F s
# 180 -0.136311 7 F s 155 -0.124393 6 F s
# 6 -0.123487 1 C s 184 -0.119797 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.633327D-01
# MO Center= -1.3D+00, -5.7D-01, -1.9D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.317435 1 C s 209 0.244203 8 C s
# 64 -0.178530 3 C s 36 -0.143584 2 O px
# 2 -0.115042 1 C s 10 0.113853 1 C s
# 72 0.100504 3 C s 217 -0.099918 8 C s
# 32 -0.096809 2 O px 37 -0.096922 2 O py
#
# Vector 21 Occ=2.000000D+00 E=-6.987518D-01
# MO Center= 1.4D-01, -4.3D-02, -2.7D-03, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.427299 5 C s 209 0.278856 8 C s
# 217 -0.252843 8 C s 122 -0.227496 5 C s
# 6 -0.192906 1 C s 239 -0.120410 9 F px
# 238 -0.111173 9 F s 242 -0.109837 9 F s
# 72 -0.103766 3 C s 270 -0.102950 10 F pz
#
# Vector 22 Occ=2.000000D+00 E=-6.404199D-01
# MO Center= 2.5D-01, 1.5D-02, -1.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.267595 5 C s 182 0.157847 7 F py
# 123 -0.155218 5 C px 217 -0.152058 8 C s
# 64 0.147771 3 C s 6 0.134814 1 C s
# 298 0.130179 11 O py 186 0.123765 7 F py
# 122 -0.112572 5 C s 178 0.109797 7 F py
#
# Vector 23 Occ=2.000000D+00 E=-6.344492D-01
# MO Center= 1.1D+00, -5.3D-02, 4.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 -0.153994 10 F pz 210 0.147905 8 C px
# 212 0.135260 8 C pz 241 0.134589 9 F pz
# 239 -0.126681 9 F px 271 -0.117699 10 F s
# 217 -0.116687 8 C s 274 -0.114127 10 F pz
# 245 0.108322 9 F pz 266 -0.106564 10 F pz
#
# Vector 24 Occ=2.000000D+00 E=-6.114947D-01
# MO Center= 8.7D-01, -3.6D-03, -1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 -0.178776 6 F pz 125 0.163916 5 C pz
# 211 0.140249 8 C py 158 -0.137095 6 F pz
# 270 -0.132728 10 F pz 150 -0.124242 6 F pz
# 298 -0.122227 11 O py 155 0.115466 6 F s
# 121 0.108767 5 C pz 151 0.107015 6 F s
#
# Vector 25 Occ=2.000000D+00 E=-5.996724D-01
# MO Center= 1.6D-01, -1.2D-01, 9.8D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.347202 5 C s 72 -0.312723 3 C s
# 64 0.158364 3 C s 239 -0.153799 9 F px
# 6 0.129040 1 C s 269 0.125349 10 F py
# 182 0.121141 7 F py 212 -0.121308 8 C pz
# 298 -0.120135 11 O py 73 -0.117534 3 C px
#
# Vector 26 Occ=2.000000D+00 E=-5.834588D-01
# MO Center= 8.9D-02, 3.8D-03, 7.9D-03, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 0.159235 10 F pz 154 -0.134698 6 F pz
# 239 -0.134664 9 F px 37 -0.118187 2 O py
# 274 0.115963 10 F pz 266 0.109445 10 F pz
# 65 0.100271 3 C px 212 -0.100246 8 C pz
# 158 -0.099394 6 F pz 243 -0.098534 9 F px
#
# Vector 27 Occ=2.000000D+00 E=-5.733804D-01
# MO Center= -1.6D-01, 2.7D-01, -4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.218924 7 F py 154 0.165652 6 F pz
# 186 0.162935 7 F py 124 -0.157597 5 C py
# 178 0.150758 7 F py 130 0.135854 5 C s
# 37 -0.131427 2 O py 158 0.124689 6 F pz
# 150 0.114393 6 F pz 120 -0.104528 5 C py
#
# Vector 28 Occ=2.000000D+00 E=-5.168873D-01
# MO Center= -1.8D+00, -3.4D-01, -1.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.187188 2 O pz 42 0.158870 2 O pz
# 67 0.145737 3 C pz 37 -0.135446 2 O py
# 34 0.127033 2 O pz 9 0.125456 1 C pz
# 41 -0.112645 2 O py 95 -0.100157 4 O py
# 63 0.099332 3 C pz 331 -0.096079 13 H s
#
# Vector 29 Occ=2.000000D+00 E=-5.108428D-01
# MO Center= -1.3D+00, 2.6D-01, 2.6D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.223144 4 O s 97 0.218842 4 O s
# 36 0.174432 2 O px 96 0.165848 4 O pz
# 64 -0.151886 3 C s 40 0.146797 2 O px
# 130 0.138761 5 C s 95 0.124633 4 O py
# 32 0.118974 2 O px 92 0.118707 4 O pz
#
# Vector 30 Occ=2.000000D+00 E=-5.045624D-01
# MO Center= 9.1D-01, -2.6D-01, 4.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.219395 9 F py 244 0.187167 9 F py
# 297 -0.180573 11 O px 236 0.153392 9 F py
# 296 0.153924 11 O s 300 0.147123 11 O s
# 97 -0.131904 4 O s 301 -0.131207 11 O px
# 293 -0.126959 11 O px 130 -0.119217 5 C s
#
# Vector 31 Occ=2.000000D+00 E=-4.921843D-01
# MO Center= 1.1D+00, 3.5D-01, -3.7D-03, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.201031 9 F pz 268 0.200422 10 F px
# 183 0.191092 7 F pz 272 0.171817 10 F px
# 245 0.170962 9 F pz 153 -0.168312 6 F py
# 187 0.160709 7 F pz 72 -0.151398 3 C s
# 157 -0.145886 6 F py 237 0.140645 9 F pz
#
# Vector 32 Occ=2.000000D+00 E=-4.823231D-01
# MO Center= -8.1D-01, -5.8D-04, -1.2D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.185878 7 F px 72 0.173680 3 C s
# 185 0.164255 7 F px 152 0.144317 6 F px
# 217 -0.143954 8 C s 269 -0.136989 10 F py
# 97 -0.132792 4 O s 177 0.129940 7 F px
# 321 0.126105 12 H s 156 0.124433 6 F px
#
# Vector 33 Occ=2.000000D+00 E=-4.672910D-01
# MO Center= 1.2D+00, 9.6D-02, 6.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -0.283269 5 C s 269 -0.272740 10 F py
# 72 0.268677 3 C s 273 -0.234126 10 F py
# 240 0.192552 9 F py 265 -0.190387 10 F py
# 244 0.165373 9 F py 236 0.134301 9 F py
# 241 -0.128432 9 F pz 73 0.123410 3 C px
#
# Vector 34 Occ=2.000000D+00 E=-4.624685D-01
# MO Center= 6.0D-01, 5.8D-01, -7.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.300914 6 F px 156 0.257452 6 F px
# 181 -0.236666 7 F px 148 0.210266 6 F px
# 185 -0.201244 7 F px 177 -0.165181 7 F px
# 183 -0.124649 7 F pz 187 -0.107464 7 F pz
# 268 0.103323 10 F px 272 0.093947 10 F px
#
# Vector 35 Occ=2.000000D+00 E=-4.501787D-01
# MO Center= -1.8D-01, 5.4D-03, -2.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.186578 9 F pz 245 0.164712 9 F pz
# 152 0.154758 6 F px 153 0.151417 6 F py
# 126 0.150021 5 C s 156 0.135585 6 F px
# 157 0.134806 6 F py 96 0.132538 4 O pz
# 8 0.131732 1 C py 237 0.130255 9 F pz
#
# Vector 36 Occ=2.000000D+00 E=-4.417134D-01
# MO Center= 9.3D-01, -2.2D-02, 4.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.276656 10 F px 272 0.247842 10 F px
# 241 -0.220326 9 F pz 245 -0.194276 9 F pz
# 264 0.193613 10 F px 237 -0.153227 9 F pz
# 153 0.140114 6 F py 157 0.126033 6 F py
# 297 0.114879 11 O px 72 -0.099134 3 C s
#
# Vector 37 Occ=2.000000D+00 E=-4.384605D-01
# MO Center= 2.7D-01, 7.2D-01, -5.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.300443 7 F pz 187 0.269327 7 F pz
# 153 0.209948 6 F py 179 0.210074 7 F pz
# 157 0.184530 6 F py 149 0.146107 6 F py
# 152 0.106998 6 F px 268 -0.105908 10 F px
# 130 -0.101023 5 C s 156 0.098566 6 F px
#
# Vector 38 Occ=2.000000D+00 E=-4.285941D-01
# MO Center= 4.3D-02, -1.7D-01, 1.8D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 -0.164719 9 F py 297 -0.158878 11 O px
# 183 0.151347 7 F pz 244 -0.149447 9 F py
# 301 -0.134801 11 O px 187 0.133406 7 F pz
# 300 0.126574 11 O s 241 -0.125281 9 F pz
# 236 -0.115097 9 F py 153 0.113217 6 F py
#
# Vector 39 Occ=2.000000D+00 E=-4.229498D-01
# MO Center= -1.7D-01, -2.1D-01, 1.8D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.181556 9 F py 244 0.163831 9 F py
# 297 0.164237 11 O px 181 -0.159058 7 F px
# 185 -0.137483 7 F px 300 -0.138015 11 O s
# 95 -0.134473 4 O py 301 0.131989 11 O px
# 236 0.126849 9 F py 9 -0.120968 1 C pz
#
# Vector 40 Occ=2.000000D+00 E=-4.028876D-01
# MO Center= -9.2D-01, -2.1D-01, -1.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.280156 3 C s 130 -0.255567 5 C s
# 213 -0.163506 8 C s 94 0.143417 4 O px
# 8 0.136192 1 C py 321 -0.134169 12 H s
# 39 0.124105 2 O s 98 0.115579 4 O px
# 269 0.105630 10 F py 331 0.104558 13 H s
#
# Vector 41 Occ=2.000000D+00 E=-3.862494D-01
# MO Center= -7.2D-01, -3.1D-01, -2.3D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.151321 2 O s 36 0.142237 2 O px
# 38 -0.136013 2 O pz 40 0.128256 2 O px
# 181 -0.126760 7 F px 42 -0.120140 2 O pz
# 185 -0.115927 7 F px 299 -0.115715 11 O pz
# 37 -0.109715 2 O py 303 -0.109167 11 O pz
#
# Vector 42 Occ=2.000000D+00 E=-3.723198D-01
# MO Center= 8.7D-01, -1.1D+00, 5.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.362483 11 O pz 303 0.331134 11 O pz
# 295 0.248585 11 O pz 130 0.229719 5 C s
# 217 -0.120810 8 C s 269 0.120648 10 F py
# 297 -0.119020 11 O px 301 -0.115236 11 O px
# 273 0.109111 10 F py 240 -0.106453 9 F py
#
# Vector 43 Occ=2.000000D+00 E=-3.420020D-01
# MO Center= -2.0D+00, -2.4D-01, -1.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.252245 2 O pz 42 0.235371 2 O pz
# 37 -0.202571 2 O py 41 -0.186965 2 O py
# 96 -0.187302 4 O pz 34 0.172243 2 O pz
# 100 -0.159203 4 O pz 33 -0.138197 2 O py
# 92 -0.127847 4 O pz 341 -0.120757 14 H s
#
# Vector 44 Occ=2.000000D+00 E=-3.181576D-01
# MO Center= -1.3D+00, 6.8D-01, 2.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.311093 4 O px 98 0.277027 4 O px
# 130 -0.238678 5 C s 90 0.215620 4 O px
# 95 0.201419 4 O py 99 0.184316 4 O py
# 72 0.169183 3 C s 91 0.140223 4 O py
# 123 0.137976 5 C px 37 0.121434 2 O py
#
# Vector 45 Occ=0.000000D+00 E=-4.753368D-02
# MO Center= -9.5D-01, 4.2D-01, -6.2D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.569209 3 C s 130 -0.449279 5 C s
# 213 0.424680 8 C s 71 -0.360446 3 C pz
# 70 0.283797 3 C py 67 -0.263260 3 C pz
# 100 0.231934 4 O pz 73 0.229037 3 C px
# 96 0.194827 4 O pz 66 0.187865 3 C py
#
# Vector 46 Occ=0.000000D+00 E=-1.901992D-02
# MO Center= 1.2D+00, -2.3D+00, 8.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -2.223534 5 C s 72 2.050791 3 C s
# 353 1.449327 15 H s 14 -1.193367 1 C s
# 73 1.019577 3 C px 217 -0.983203 8 C s
# 343 0.663145 14 H s 131 0.567995 5 C px
# 219 0.570782 8 C py 352 0.550601 15 H s
#
# Vector 47 Occ=0.000000D+00 E=-8.015634D-03
# MO Center= -3.1D+00, -1.5D+00, -1.8D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.915192 1 C s 130 1.727518 5 C s
# 333 -1.352529 13 H s 323 -1.336333 12 H s
# 343 -1.258492 14 H s 72 -1.192355 3 C s
# 217 -1.047302 8 C s 10 0.901130 1 C s
# 43 -0.748888 2 O s 353 0.687065 15 H s
#
# Vector 48 Occ=0.000000D+00 E= 2.215770D-02
# MO Center= -2.4D+00, -8.6D-01, -7.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.240938 5 C s 217 -5.644308 8 C s
# 14 -2.703626 1 C s 133 1.938700 5 C pz
# 15 -1.577599 1 C px 343 1.398817 14 H s
# 323 -1.180875 12 H s 218 1.106872 8 C px
# 73 -0.945474 3 C px 220 0.947148 8 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.476463D-02
# MO Center= -2.4D+00, -7.9D-01, -5.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 3.574356 12 H s 217 -2.029522 8 C s
# 333 -1.710562 13 H s 343 -1.261770 14 H s
# 16 1.112935 1 C py 17 1.108895 1 C pz
# 73 0.890640 3 C px 72 0.782490 3 C s
# 75 -0.772161 3 C pz 133 0.631737 5 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.044847D-02
# MO Center= -3.0D+00, -9.7D-01, 6.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 343 -3.012360 14 H s 72 2.928924 3 C s
# 333 2.647284 13 H s 217 -1.745485 8 C s
# 73 1.057513 3 C px 218 1.033068 8 C px
# 130 -0.937912 5 C s 17 0.802264 1 C pz
# 14 -0.632020 1 C s 74 -0.615966 3 C py
#
# Vector 51 Occ=0.000000D+00 E= 3.774626D-02
# MO Center= 2.2D-01, 4.7D-01, 8.0D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.500527 3 C s 130 -2.394727 5 C s
# 323 2.111600 12 H s 333 -2.032910 13 H s
# 131 1.346573 5 C px 73 1.192901 3 C px
# 14 1.118144 1 C s 126 1.020832 5 C s
# 16 0.955590 1 C py 213 0.838398 8 C s
#
# Vector 52 Occ=0.000000D+00 E= 4.920991D-02
# MO Center= 5.6D-01, -1.7D-01, -4.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.749292 5 C s 72 -4.576376 3 C s
# 217 -2.999553 8 C s 73 -2.192051 3 C px
# 133 1.879368 5 C pz 343 -1.464943 14 H s
# 220 1.440616 8 C pz 126 -1.354942 5 C s
# 131 -0.949200 5 C px 323 0.849976 12 H s
#
# Vector 53 Occ=0.000000D+00 E= 6.378603D-02
# MO Center= 9.9D-01, -2.6D-01, 2.8D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.932951 8 C s 130 -7.366776 5 C s
# 72 -4.848661 3 C s 218 -3.881007 8 C px
# 220 -2.980153 8 C pz 132 2.125188 5 C py
# 131 -2.035801 5 C px 133 -2.015868 5 C pz
# 14 1.866114 1 C s 73 -1.785753 3 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.410719D-02
# MO Center= -3.0D-02, -1.8D-01, -5.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.233853 5 C s 72 -3.007863 3 C s
# 133 2.322725 5 C pz 333 2.195193 13 H s
# 217 -1.849223 8 C s 220 -1.785182 8 C pz
# 343 -1.540554 14 H s 218 1.446718 8 C px
# 131 -1.348585 5 C px 15 1.239870 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 8.341811D-02
# MO Center= -5.0D-01, -6.0D-01, -2.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.401037 5 C s 73 -5.276387 3 C px
# 14 -3.620965 1 C s 132 2.925112 5 C py
# 219 -2.863963 8 C py 133 2.812170 5 C pz
# 16 -2.698269 1 C py 74 -2.412020 3 C py
# 217 -1.588147 8 C s 353 -1.542522 15 H s
#
# Vector 56 Occ=0.000000D+00 E= 8.503944D-02
# MO Center= -9.1D-01, -6.6D-01, 1.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 333 3.765886 13 H s 131 3.207418 5 C px
# 343 -2.568899 14 H s 220 2.116524 8 C pz
# 72 2.096735 3 C s 217 -2.061846 8 C s
# 17 1.963132 1 C pz 73 1.851104 3 C px
# 16 -1.684802 1 C py 74 1.689204 3 C py
#
# Vector 57 Occ=0.000000D+00 E= 8.598278D-02
# MO Center= -1.7D+00, 3.1D-01, 4.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.964993 5 C s 72 -9.328072 3 C s
# 73 -3.975640 3 C px 131 -3.052313 5 C px
# 323 2.730676 12 H s 101 -2.613003 4 O s
# 75 2.396551 3 C pz 333 -1.900224 13 H s
# 74 1.840850 3 C py 132 -1.719043 5 C py
#
# Vector 58 Occ=0.000000D+00 E= 9.370209D-02
# MO Center= 8.5D-01, -1.8D+00, 5.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.168586 8 C s 304 -3.685586 11 O s
# 14 3.603153 1 C s 72 -3.458727 3 C s
# 353 -3.066483 15 H s 213 2.494887 8 C s
# 219 -1.921071 8 C py 323 -1.693702 12 H s
# 343 -1.698130 14 H s 73 -1.637777 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 1.008153D-01
# MO Center= -1.3D-01, -1.5D-01, -8.3D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.342507 5 C s 72 -9.565897 3 C s
# 217 -6.206433 8 C s 132 -4.037526 5 C py
# 74 2.517260 3 C py 220 2.070327 8 C pz
# 131 -2.049075 5 C px 73 -1.965636 3 C px
# 218 1.918140 8 C px 14 1.805051 1 C s
#
# Vector 60 Occ=0.000000D+00 E= 1.051190D-01
# MO Center= 7.4D-01, 2.1D-01, 1.2D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.592316 3 C s 219 -3.625437 8 C py
# 131 2.596070 5 C px 343 -2.597862 14 H s
# 220 1.307268 8 C pz 353 -1.249053 15 H s
# 130 -1.197516 5 C s 17 1.182041 1 C pz
# 323 1.083208 12 H s 126 -1.051906 5 C s
#
# Vector 61 Occ=0.000000D+00 E= 1.086278D-01
# MO Center= -2.0D+00, -4.6D-01, -3.5D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.464385 5 C s 14 8.081465 1 C s
# 72 -6.793666 3 C s 73 -4.484272 3 C px
# 131 -4.425185 5 C px 323 -3.382573 12 H s
# 333 -3.109573 13 H s 343 -2.200270 14 H s
# 43 -2.174278 2 O s 219 1.908243 8 C py
#
# Vector 62 Occ=0.000000D+00 E= 1.142090D-01
# MO Center= -1.6D+00, -4.2D-01, -1.0D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.530451 1 C s 217 -7.026703 8 C s
# 343 -3.777998 14 H s 304 2.570060 11 O s
# 43 -2.273970 2 O s 131 1.997132 5 C px
# 133 -1.889877 5 C pz 333 -1.814000 13 H s
# 220 1.676439 8 C pz 68 1.631726 3 C s
#
# Vector 63 Occ=0.000000D+00 E= 1.226901D-01
# MO Center= -9.3D-02, 5.3D-02, -1.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 33.758502 5 C s 72 -18.639734 3 C s
# 217 -15.509351 8 C s 133 6.350284 5 C pz
# 14 3.747922 1 C s 219 -3.348540 8 C py
# 218 2.709492 8 C px 220 2.657807 8 C pz
# 132 -2.572133 5 C py 188 -2.535810 7 F s
#
# Vector 64 Occ=0.000000D+00 E= 1.293593D-01
# MO Center= -2.3D+00, -3.8D-01, -2.5D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.974603 5 C s 217 -7.620534 8 C s
# 323 -6.478574 12 H s 17 -4.316243 1 C pz
# 343 3.804459 14 H s 72 -3.723848 3 C s
# 74 3.656559 3 C py 14 3.080401 1 C s
# 16 -3.025693 1 C py 131 2.398351 5 C px
#
# Vector 65 Occ=0.000000D+00 E= 1.397234D-01
# MO Center= -1.6D+00, -8.7D-01, -3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.923377 5 C s 217 -18.983513 8 C s
# 14 -5.999785 1 C s 218 3.801399 8 C px
# 16 -3.751685 1 C py 72 3.597848 3 C s
# 333 3.483119 13 H s 323 -3.378269 12 H s
# 74 -3.113242 3 C py 133 3.006548 5 C pz
#
# Vector 66 Occ=0.000000D+00 E= 1.412282D-01
# MO Center= -1.0D+00, 1.9D-01, -5.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.778500 8 C s 72 -10.476772 3 C s
# 131 -9.629980 5 C px 130 -7.093505 5 C s
# 133 -4.538463 5 C pz 75 4.443213 3 C pz
# 333 4.208602 13 H s 132 3.541565 5 C py
# 220 -2.924168 8 C pz 14 2.246338 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 1.513549D-01
# MO Center= -1.9D+00, -7.6D-01, -3.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 25.613563 3 C s 130 -17.666590 5 C s
# 217 -16.161150 8 C s 73 15.785432 3 C px
# 131 10.831276 5 C px 14 7.500968 1 C s
# 74 4.503988 3 C py 323 4.193538 12 H s
# 16 3.125361 1 C py 218 2.900188 8 C px
#
# Vector 68 Occ=0.000000D+00 E= 1.639329D-01
# MO Center= -5.9D-01, 2.5D-01, 1.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 25.286897 5 C s 217 -20.700936 8 C s
# 14 -10.854883 1 C s 73 -6.208392 3 C px
# 72 6.085244 3 C s 133 4.870526 5 C pz
# 74 -4.229657 3 C py 218 3.960396 8 C px
# 132 -3.628827 5 C py 16 -3.088440 1 C py
#
# Vector 69 Occ=0.000000D+00 E= 1.647599D-01
# MO Center= -4.4D-02, -4.3D-01, 3.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -26.265445 8 C s 72 25.038310 3 C s
# 131 9.912837 5 C px 73 9.789892 3 C px
# 218 5.934036 8 C px 219 -4.863860 8 C py
# 220 4.466191 8 C pz 133 3.946343 5 C pz
# 75 -2.509860 3 C pz 43 -2.492031 2 O s
#
# Vector 70 Occ=0.000000D+00 E= 1.716697D-01
# MO Center= 9.9D-02, -5.0D-01, 3.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.966151 3 C s 217 -9.599489 8 C s
# 130 -8.373862 5 C s 131 5.679521 5 C px
# 73 4.322954 3 C px 132 -2.741223 5 C py
# 352 2.327209 15 H s 74 2.267218 3 C py
# 14 1.948904 1 C s 220 1.915199 8 C pz
#
# Vector 71 Occ=0.000000D+00 E= 1.734099D-01
# MO Center= -1.7D+00, -2.8D-01, 9.7D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.911642 3 C s 131 7.364718 5 C px
# 130 -7.175267 5 C s 217 -5.916513 8 C s
# 73 4.999842 3 C px 75 -3.483492 3 C pz
# 219 -2.630057 8 C py 133 2.366784 5 C pz
# 343 -2.253474 14 H s 332 -1.929289 13 H s
#
# Vector 72 Occ=0.000000D+00 E= 1.839541D-01
# MO Center= -1.3D+00, -5.6D-01, -3.4D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 62.751284 5 C s 72 -35.115833 3 C s
# 73 -24.983214 3 C px 14 -13.119810 1 C s
# 131 -10.743029 5 C px 217 -9.500296 8 C s
# 74 -7.161143 3 C py 133 6.587915 5 C pz
# 16 -4.346986 1 C py 15 -4.111799 1 C px
#
# Vector 73 Occ=0.000000D+00 E= 2.013801D-01
# MO Center= 3.1D-02, -3.8D-01, -1.9D-03, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.417033 5 C s 73 -7.674369 3 C px
# 14 -6.667406 1 C s 217 -5.846358 8 C s
# 74 -4.822410 3 C py 133 4.172714 5 C pz
# 43 -4.065139 2 O s 10 2.309341 1 C s
# 213 -2.220069 8 C s 132 2.046337 5 C py
#
# Vector 74 Occ=0.000000D+00 E= 2.107797D-01
# MO Center= -1.0D-01, -4.6D-03, 8.2D-03, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.941029 8 C s 72 -7.453797 3 C s
# 73 -4.369363 3 C px 218 -3.085707 8 C px
# 213 -3.020827 8 C s 131 -2.796866 5 C px
# 14 2.341919 1 C s 10 1.966648 1 C s
# 220 -1.763793 8 C pz 343 -1.574451 14 H s
#
# Vector 75 Occ=0.000000D+00 E= 2.118011D-01
# MO Center= -8.0D-01, -4.3D-02, 1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 -6.914303 3 C px 217 6.811615 8 C s
# 68 6.746430 3 C s 72 -5.855682 3 C s
# 10 3.660753 1 C s 130 3.391648 5 C s
# 126 -3.348201 5 C s 14 3.330390 1 C s
# 213 2.912679 8 C s 132 2.446538 5 C py
#
# Vector 76 Occ=0.000000D+00 E= 2.293422D-01
# MO Center= -3.1D-02, -5.1D-01, 4.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.313458 3 C s 217 -5.473981 8 C s
# 131 4.073469 5 C px 14 -3.566043 1 C s
# 130 -3.385432 5 C s 101 2.564141 4 O s
# 73 2.279760 3 C px 220 2.149883 8 C pz
# 126 -1.961596 5 C s 307 -1.641278 11 O pz
#
# Vector 77 Occ=0.000000D+00 E= 2.344443D-01
# MO Center= 1.6D-01, 2.6D-01, 5.4D-02, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 48.501108 5 C s 72 -35.587960 3 C s
# 73 -11.497522 3 C px 217 -10.849502 8 C s
# 131 -7.795175 5 C px 133 5.842344 5 C pz
# 75 2.412718 3 C pz 43 2.350077 2 O s
# 14 -2.294652 1 C s 132 -2.285690 5 C py
#
# Vector 78 Occ=0.000000D+00 E= 2.457447D-01
# MO Center= -6.8D-02, -2.6D-01, -8.7D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.903236 8 C s 130 -8.593928 5 C s
# 72 -7.893991 3 C s 14 6.806718 1 C s
# 133 -3.070974 5 C pz 74 2.953699 3 C py
# 213 -2.759021 8 C s 131 -2.283578 5 C px
# 219 2.120946 8 C py 43 1.911642 2 O s
#
# Vector 79 Occ=0.000000D+00 E= 2.508220D-01
# MO Center= -7.9D-01, -3.0D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.408076 1 C s 72 -4.364581 3 C s
# 10 3.536618 1 C s 130 -3.097736 5 C s
# 342 -2.875632 14 H s 45 2.568202 2 O py
# 343 -2.394872 14 H s 15 2.145892 1 C px
# 332 -2.110943 13 H s 73 1.793138 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 2.597392D-01
# MO Center= 4.4D-01, 2.4D-01, -7.4D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 15.914100 8 C s 72 -8.366769 3 C s
# 126 7.891398 5 C s 73 -5.045256 3 C px
# 131 -4.688921 5 C px 130 -4.347022 5 C s
# 220 -3.306163 8 C pz 133 -2.819426 5 C pz
# 14 -2.740305 1 C s 218 -2.698269 8 C px
#
# Vector 81 Occ=0.000000D+00 E= 2.720087D-01
# MO Center= 1.3D-02, 2.4D-01, -2.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.257503 8 C s 14 -8.815965 1 C s
# 130 -5.592320 5 C s 126 -5.515492 5 C s
# 131 -5.140783 5 C px 72 -5.017329 3 C s
# 68 4.742286 3 C s 73 -3.321955 3 C px
# 10 -3.061227 1 C s 220 -2.654737 8 C pz
#
# Vector 82 Occ=0.000000D+00 E= 2.754057D-01
# MO Center= 2.7D-01, -6.2D-01, 1.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 27.816135 5 C s 217 -9.974513 8 C s
# 72 -8.777995 3 C s 14 -8.603474 1 C s
# 213 8.251089 8 C s 133 5.496173 5 C pz
# 73 -3.935111 3 C px 74 -3.173949 3 C py
# 218 3.067192 8 C px 219 -2.882575 8 C py
#
# Vector 83 Occ=0.000000D+00 E= 2.813574D-01
# MO Center= -8.6D-01, -3.4D-01, -1.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.107393 1 C s 217 -8.878542 8 C s
# 43 -7.477409 2 O s 10 7.057900 1 C s
# 130 4.073631 5 C s 44 3.830205 2 O px
# 72 2.604506 3 C s 323 -2.372251 12 H s
# 73 2.276213 3 C px 218 1.841522 8 C px
#
# Vector 84 Occ=0.000000D+00 E= 2.889840D-01
# MO Center= 2.5D-01, 2.0D-01, 2.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.827521 3 C s 130 -12.538050 5 C s
# 131 6.597868 5 C px 73 4.253238 3 C px
# 75 -3.315758 3 C pz 126 3.010975 5 C s
# 219 -2.898213 8 C py 217 -2.481656 8 C s
# 101 2.257463 4 O s 275 2.116391 10 F s
#
# Vector 85 Occ=0.000000D+00 E= 2.932701D-01
# MO Center= -3.3D-01, 8.7D-02, 3.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -46.359726 5 C s 72 42.556942 3 C s
# 73 21.080047 3 C px 131 10.961427 5 C px
# 213 -6.735628 8 C s 304 5.212799 11 O s
# 133 -3.831072 5 C pz 217 -3.702130 8 C s
# 75 -3.242150 3 C pz 101 -3.126432 4 O s
#
# Vector 86 Occ=0.000000D+00 E= 3.021170D-01
# MO Center= -1.1D+00, 7.5D-01, 1.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.894350 8 C s 72 -8.294847 3 C s
# 101 4.517513 4 O s 14 4.083607 1 C s
# 73 -3.892890 3 C px 10 3.759104 1 C s
# 74 -3.626630 3 C py 304 -3.224367 11 O s
# 130 -3.156391 5 C s 131 -3.154081 5 C px
#
# Vector 87 Occ=0.000000D+00 E= 3.119464D-01
# MO Center= -1.0D+00, 3.9D-01, 4.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.295590 3 C s 14 4.824750 1 C s
# 101 -4.349068 4 O s 75 4.128485 3 C pz
# 213 -3.427096 8 C s 343 -3.076947 14 H s
# 130 -2.729598 5 C s 217 -2.589131 8 C s
# 68 -2.236851 3 C s 246 2.242599 9 F s
#
# Vector 88 Occ=0.000000D+00 E= 3.171742D-01
# MO Center= -5.9D-02, -8.2D-02, -1.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 27.984307 3 C s 14 -9.116761 1 C s
# 130 -8.418184 5 C s 217 -6.847697 8 C s
# 43 -6.546036 2 O s 131 5.176992 5 C px
# 74 -4.745105 3 C py 15 -2.988708 1 C px
# 75 -2.986090 3 C pz 219 -2.912018 8 C py
#
# Vector 89 Occ=0.000000D+00 E= 3.235242D-01
# MO Center= 5.3D-01, 7.2D-02, 5.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.702784 5 C s 217 -2.891599 8 C s
# 68 -2.359591 3 C s 218 2.126032 8 C px
# 220 -2.026586 8 C pz 101 1.824246 4 O s
# 323 -1.766220 12 H s 133 1.660651 5 C pz
# 16 -1.624251 1 C py 246 -1.604720 9 F s
#
# Vector 90 Occ=0.000000D+00 E= 3.285794D-01
# MO Center= 6.9D-01, -2.2D-01, 4.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.017013 3 C s 304 -7.839335 11 O s
# 14 -6.280178 1 C s 73 5.983846 3 C px
# 130 -5.938792 5 C s 131 5.809589 5 C px
# 219 -3.774797 8 C py 10 -3.253443 1 C s
# 352 3.178045 15 H s 75 -3.113396 3 C pz
#
# Vector 91 Occ=0.000000D+00 E= 3.323462D-01
# MO Center= 2.2D-01, -2.1D-01, -2.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.905797 5 C s 72 -13.944665 3 C s
# 304 -6.222452 11 O s 73 -4.571919 3 C px
# 131 -4.179741 5 C px 213 4.154397 8 C s
# 14 3.915759 1 C s 132 -3.849952 5 C py
# 101 -2.578734 4 O s 332 -2.111437 13 H s
#
# Vector 92 Occ=0.000000D+00 E= 3.398036D-01
# MO Center= 1.1D+00, -1.2D-01, 3.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.040084 5 C s 217 -5.333096 8 C s
# 73 -5.298147 3 C px 218 4.063390 8 C px
# 14 -3.688820 1 C s 304 3.554752 11 O s
# 246 -3.060018 9 F s 68 2.551580 3 C s
# 126 -2.316408 5 C s 43 -2.179090 2 O s
#
# Vector 93 Occ=0.000000D+00 E= 3.513516D-01
# MO Center= -6.5D-01, -1.2D-01, -2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 5.769628 3 C px 217 -4.626289 8 C s
# 213 -3.800405 8 C s 72 3.733149 3 C s
# 44 -3.201611 2 O px 43 2.578343 2 O s
# 130 -2.546824 5 C s 10 -2.298056 1 C s
# 126 2.224532 5 C s 74 2.072771 3 C py
#
# Vector 94 Occ=0.000000D+00 E= 3.540559D-01
# MO Center= 5.6D-01, 5.5D-01, -1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.722723 3 C s 217 -7.993621 8 C s
# 43 -5.939499 2 O s 73 5.150806 3 C px
# 130 -4.598101 5 C s 126 3.955013 5 C s
# 75 -3.810172 3 C pz 131 3.380606 5 C px
# 132 -2.969259 5 C py 133 2.703412 5 C pz
#
# Vector 95 Occ=0.000000D+00 E= 3.581377D-01
# MO Center= 3.2D-01, 5.5D-01, -4.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.319607 5 C s 217 -9.064884 8 C s
# 133 5.020698 5 C pz 131 4.266134 5 C px
# 43 -3.767228 2 O s 73 -2.647507 3 C px
# 10 2.541383 1 C s 126 -2.379617 5 C s
# 132 -2.213528 5 C py 246 -2.178202 9 F s
#
# Vector 96 Occ=0.000000D+00 E= 3.666372D-01
# MO Center= 5.4D-01, 1.2D-01, 5.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.884276 3 C s 73 6.348133 3 C px
# 131 6.279047 5 C px 126 -5.525523 5 C s
# 217 -4.678322 8 C s 132 -3.285433 5 C py
# 74 3.208295 3 C py 44 -2.986241 2 O px
# 275 -2.953897 10 F s 220 2.831408 8 C pz
#
# Vector 97 Occ=0.000000D+00 E= 3.716701D-01
# MO Center= 2.1D-01, 3.6D-01, -1.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.735614 5 C s 217 -16.103452 8 C s
# 73 -8.603781 3 C px 14 -8.363395 1 C s
# 304 4.756414 11 O s 74 -4.555545 3 C py
# 132 -3.541133 5 C py 220 2.764008 8 C pz
# 219 2.635127 8 C py 15 -2.384451 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 3.825285D-01
# MO Center= 3.3D-01, 3.2D-01, -5.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.192373 5 C s 73 -6.887035 3 C px
# 133 5.674912 5 C pz 74 -5.137052 3 C py
# 72 -4.214074 3 C s 132 4.234830 5 C py
# 217 -3.873846 8 C s 213 3.480220 8 C s
# 219 -3.061564 8 C py 75 -2.452851 3 C pz
#
# Vector 99 Occ=0.000000D+00 E= 3.933826D-01
# MO Center= 5.5D-01, -1.8D-01, 2.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 35.216911 8 C s 130 -20.979860 5 C s
# 304 -13.137386 11 O s 72 -7.176586 3 C s
# 218 -5.912694 8 C px 352 5.936102 15 H s
# 14 -5.359433 1 C s 73 -5.252142 3 C px
# 132 5.235906 5 C py 131 -4.832637 5 C px
#
# Vector 100 Occ=0.000000D+00 E= 4.058488D-01
# MO Center= 3.3D-01, 6.2D-01, -7.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 42.766269 5 C s 72 -23.412945 3 C s
# 131 -11.058774 5 C px 73 -8.457713 3 C px
# 217 -8.185495 8 C s 74 -5.487851 3 C py
# 304 -4.241741 11 O s 188 -3.785989 7 F s
# 133 3.556770 5 C pz 75 3.458402 3 C pz
#
# Vector 101 Occ=0.000000D+00 E= 4.144309D-01
# MO Center= -1.4D+00, -4.8D-01, -4.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.745577 5 C s 72 -14.658670 3 C s
# 73 -6.148078 3 C px 131 -4.459203 5 C px
# 159 -2.883957 6 F s 342 -2.018839 14 H s
# 304 1.974239 11 O s 217 -1.920789 8 C s
# 275 -1.765741 10 F s 16 -1.737670 1 C py
#
# Vector 102 Occ=0.000000D+00 E= 4.228855D-01
# MO Center= 6.8D-02, -2.2D-02, 3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 29.579068 3 C s 217 -17.671492 8 C s
# 130 -10.022325 5 C s 131 7.986501 5 C px
# 304 7.052107 11 O s 43 -6.074862 2 O s
# 73 6.032909 3 C px 218 3.560796 8 C px
# 14 -3.135389 1 C s 219 -2.929641 8 C py
#
# Vector 103 Occ=0.000000D+00 E= 4.332266D-01
# MO Center= 8.1D-01, 2.7D-01, 5.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 22.737324 8 C s 72 -19.014581 3 C s
# 130 -8.141351 5 C s 43 6.859828 2 O s
# 131 -6.456447 5 C px 73 -6.231336 3 C px
# 275 -6.003080 10 F s 133 -4.270691 5 C pz
# 213 4.248200 8 C s 68 -4.145777 3 C s
#
# Vector 104 Occ=0.000000D+00 E= 4.363003D-01
# MO Center= -2.2D-01, 1.4D-01, 1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.300228 3 C s 217 -14.043616 8 C s
# 131 8.489149 5 C px 126 -7.903105 5 C s
# 73 7.677649 3 C px 68 5.321817 3 C s
# 130 -5.344118 5 C s 246 4.040929 9 F s
# 101 -3.094607 4 O s 304 -3.078393 11 O s
#
# Vector 105 Occ=0.000000D+00 E= 4.479024D-01
# MO Center= -1.0D+00, -8.7D-02, -3.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.303042 5 C s 73 -5.617839 3 C px
# 72 -5.409349 3 C s 352 4.168621 15 H s
# 188 3.955824 7 F s 305 -3.850843 11 O px
# 159 -3.581648 6 F s 43 -3.166364 2 O s
# 190 -2.668782 7 F py 68 2.611810 3 C s
#
# Vector 106 Occ=0.000000D+00 E= 4.647084D-01
# MO Center= 5.4D-01, 6.5D-01, -2.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 62.211178 5 C s 72 -43.159352 3 C s
# 73 -20.210177 3 C px 131 -8.371980 5 C px
# 217 -7.986386 8 C s 188 -7.001396 7 F s
# 133 6.616313 5 C pz 14 -5.621385 1 C s
# 101 4.971283 4 O s 213 -4.213552 8 C s
#
# Vector 107 Occ=0.000000D+00 E= 4.800530D-01
# MO Center= -4.5D-01, -9.1D-01, 1.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.180841 5 C s 352 -7.815242 15 H s
# 72 6.587925 3 C s 73 6.199223 3 C px
# 217 -5.921451 8 C s 304 5.716977 11 O s
# 159 -4.452167 6 F s 44 4.396782 2 O px
# 305 4.070105 11 O px 68 -3.415416 3 C s
#
# Vector 108 Occ=0.000000D+00 E= 4.811430D-01
# MO Center= -6.2D-01, -5.7D-01, -4.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.424766 5 C s 217 -12.876909 8 C s
# 73 -5.797082 3 C px 159 -5.173165 6 F s
# 304 5.024012 11 O s 101 -4.881110 4 O s
# 44 4.639750 2 O px 68 4.379476 3 C s
# 14 -3.901385 1 C s 133 3.812536 5 C pz
#
# Vector 109 Occ=0.000000D+00 E= 4.937976D-01
# MO Center= -5.3D-01, -4.4D-01, 3.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.173359 5 C s 130 7.045472 5 C s
# 217 -6.942000 8 C s 101 -5.303883 4 O s
# 72 5.051414 3 C s 213 -5.049955 8 C s
# 352 -4.390974 15 H s 73 -3.357382 3 C px
# 10 3.038607 1 C s 275 2.845942 10 F s
#
# Vector 110 Occ=0.000000D+00 E= 5.109564D-01
# MO Center= -4.8D-01, -4.2D-01, 1.9D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.062541 3 C s 130 12.408529 5 C s
# 213 8.617141 8 C s 73 -6.738575 3 C px
# 72 -5.548599 3 C s 43 -4.578635 2 O s
# 126 -3.657121 5 C s 101 -3.330647 4 O s
# 64 -3.236020 3 C s 219 -2.224842 8 C py
#
# Vector 111 Occ=0.000000D+00 E= 5.117981D-01
# MO Center= -1.4D+00, -3.1D-01, -2.5D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.081249 5 C s 72 -12.077354 3 C s
# 73 -7.458376 3 C px 14 -7.180217 1 C s
# 217 -6.521313 8 C s 159 -4.001258 6 F s
# 131 -3.785309 5 C px 352 -3.753071 15 H s
# 74 -3.717884 3 C py 133 3.681787 5 C pz
#
# Vector 112 Occ=0.000000D+00 E= 5.261430D-01
# MO Center= -2.8D+00, -7.8D-01, 6.8D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.772964 5 C s 72 -11.043076 3 C s
# 14 -7.980898 1 C s 73 -7.915460 3 C px
# 10 6.350660 1 C s 68 4.869787 3 C s
# 131 -3.681508 5 C px 217 -3.283860 8 C s
# 74 -3.032232 3 C py 11 -2.750803 1 C px
#
# Vector 113 Occ=0.000000D+00 E= 5.366856D-01
# MO Center= -2.4D+00, -3.2D-01, -6.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.631929 1 C s 130 -10.418762 5 C s
# 14 5.548586 1 C s 72 5.012051 3 C s
# 73 4.598202 3 C px 332 -3.759761 13 H s
# 6 -3.452440 1 C s 43 -3.402421 2 O s
# 131 3.156173 5 C px 68 -2.912854 3 C s
#
# Vector 114 Occ=0.000000D+00 E= 5.540226D-01
# MO Center= -2.3D+00, -7.2D-01, 1.0D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.813947 1 C s 130 -8.835179 5 C s
# 14 7.371996 1 C s 72 7.322083 3 C s
# 213 -5.725785 8 C s 342 -4.393505 14 H s
# 44 3.568560 2 O px 127 3.022508 5 C px
# 6 -2.974937 1 C s 13 2.970494 1 C pz
#
# Vector 115 Occ=0.000000D+00 E= 5.657812D-01
# MO Center= -8.0D-01, -7.1D-01, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.038424 5 C s 10 -5.508165 1 C s
# 217 5.136124 8 C s 130 -5.093014 5 C s
# 14 -2.954495 1 C s 43 2.506584 2 O s
# 12 2.383787 1 C py 101 -2.311394 4 O s
# 214 2.019760 8 C px 333 1.806848 13 H s
#
# Vector 116 Occ=0.000000D+00 E= 5.888973D-01
# MO Center= -1.0D+00, -7.2D-01, 9.7D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -13.055277 8 C s 130 12.788031 5 C s
# 68 -10.932859 3 C s 10 -9.464557 1 C s
# 14 -7.232949 1 C s 43 5.203894 2 O s
# 213 -4.493330 8 C s 127 -4.267046 5 C px
# 322 3.428110 12 H s 275 3.157601 10 F s
#
# Vector 117 Occ=0.000000D+00 E= 5.918787D-01
# MO Center= -1.4D+00, -5.5D-01, -4.4D-03, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.920702 1 C s 130 9.720161 5 C s
# 10 9.667177 1 C s 72 -8.660579 3 C s
# 68 -3.898938 3 C s 332 -3.914277 13 H s
# 73 -3.780346 3 C px 44 3.688077 2 O px
# 213 -3.146829 8 C s 43 -3.075792 2 O s
#
# Vector 118 Occ=0.000000D+00 E= 6.042856D-01
# MO Center= -5.9D-01, -2.4D-01, -3.1D-02, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.352021 3 C s 14 -7.073411 1 C s
# 130 -6.822854 5 C s 217 -6.791403 8 C s
# 131 5.596383 5 C px 10 -5.078301 1 C s
# 68 4.793273 3 C s 73 4.479279 3 C px
# 126 4.251870 5 C s 127 3.864278 5 C px
#
# Vector 119 Occ=0.000000D+00 E= 6.259238D-01
# MO Center= -2.0D-01, -3.5D-01, -2.6D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.418901 5 C s 213 -12.441737 8 C s
# 217 -7.625525 8 C s 126 5.951855 5 C s
# 72 -5.572732 3 C s 159 -4.503878 6 F s
# 127 4.048073 5 C px 128 -3.655387 5 C py
# 69 3.626430 3 C px 304 3.528248 11 O s
#
# Vector 120 Occ=0.000000D+00 E= 6.489084D-01
# MO Center= -1.1D-01, -3.9D-01, 1.9D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 14.042363 8 C s 130 9.492418 5 C s
# 217 -4.388812 8 C s 10 -3.982453 1 C s
# 209 -3.873918 8 C s 128 -3.517548 5 C py
# 69 -3.487667 3 C px 127 -3.287538 5 C px
# 14 -3.240353 1 C s 74 -3.220446 3 C py
#
# Vector 121 Occ=0.000000D+00 E= 6.605472D-01
# MO Center= -7.6D-02, 1.7D-01, 9.0D-04, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 14.349278 3 C s 126 -14.119062 5 C s
# 213 12.839150 8 C s 217 7.804461 8 C s
# 73 -5.406699 3 C px 127 3.860189 5 C px
# 14 -3.790852 1 C s 130 -3.258455 5 C s
# 122 3.219353 5 C s 159 3.146762 6 F s
#
# Vector 122 Occ=0.000000D+00 E= 6.709807D-01
# MO Center= 4.4D-01, 4.6D-01, 7.6D-03, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 25.155086 5 C s 72 7.573133 3 C s
# 130 -6.644972 5 C s 122 -6.506674 5 C s
# 188 -5.866088 7 F s 159 -5.038966 6 F s
# 68 4.914054 3 C s 213 -4.571724 8 C s
# 140 -3.515985 5 C dxx 145 -3.377479 5 C dzz
#
# Vector 123 Occ=0.000000D+00 E= 6.741514D-01
# MO Center= -3.5D-01, 4.4D-01, 1.3D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -25.082013 5 C s 213 -23.562700 8 C s
# 68 23.213692 3 C s 72 23.213573 3 C s
# 126 -8.125647 5 C s 101 -7.868928 4 O s
# 73 7.333287 3 C px 209 5.923308 8 C s
# 64 -5.566033 3 C s 131 5.561512 5 C px
#
# Vector 124 Occ=0.000000D+00 E= 6.969085D-01
# MO Center= -2.1D-01, 4.2D-01, -3.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 25.226584 5 C s 213 -17.397379 8 C s
# 130 -16.740032 5 C s 72 13.922653 3 C s
# 122 -6.242402 5 C s 275 6.154751 10 F s
# 73 4.570648 3 C px 209 4.544450 8 C s
# 70 -3.611437 3 C py 43 -3.543709 2 O s
#
# Vector 125 Occ=0.000000D+00 E= 7.019741D-01
# MO Center= 3.7D-01, -3.6D-01, -8.4D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.609352 8 C s 126 -12.133741 5 C s
# 304 -9.348208 11 O s 217 7.957593 8 C s
# 209 -4.666514 8 C s 44 4.609591 2 O px
# 216 -4.445812 8 C pz 10 4.353262 1 C s
# 246 -4.280312 9 F s 72 -3.774658 3 C s
#
# Vector 126 Occ=0.000000D+00 E= 7.282774D-01
# MO Center= -5.4D-01, -3.2D-02, -3.2D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -12.472316 8 C s 68 12.315650 3 C s
# 10 -10.406983 1 C s 275 4.724890 10 F s
# 44 -4.689536 2 O px 127 4.066253 5 C px
# 72 -4.044048 3 C s 129 4.040384 5 C pz
# 126 -3.867929 5 C s 217 3.816751 8 C s
#
# Vector 127 Occ=0.000000D+00 E= 7.548427D-01
# MO Center= -1.2D+00, -4.2D-01, -7.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 17.747364 1 C s 43 -15.847905 2 O s
# 126 -14.845649 5 C s 68 12.167042 3 C s
# 130 10.061413 5 C s 217 -6.121894 8 C s
# 6 -5.105889 1 C s 72 4.566483 3 C s
# 11 4.436585 1 C px 71 -3.613749 3 C pz
#
# Vector 128 Occ=0.000000D+00 E= 7.688911D-01
# MO Center= -1.6D+00, -8.4D-01, 9.6D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.135346 5 C s 217 6.741746 8 C s
# 43 -5.621415 2 O s 72 -5.581754 3 C s
# 304 -4.901071 11 O s 14 -4.705473 1 C s
# 352 4.599488 15 H s 73 -4.482189 3 C px
# 305 -4.021775 11 O px 130 3.971232 5 C s
#
# Vector 129 Occ=0.000000D+00 E= 7.892352D-01
# MO Center= -1.2D-01, -3.0D-01, 8.0D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.805317 1 C s 130 -7.172587 5 C s
# 44 5.295584 2 O px 43 -3.804302 2 O s
# 275 3.731336 10 F s 213 -3.685636 8 C s
# 159 -3.429919 6 F s 217 3.430582 8 C s
# 6 -3.222965 1 C s 216 -3.107691 8 C pz
#
# Vector 130 Occ=0.000000D+00 E= 8.099994D-01
# MO Center= -7.2D-01, -8.1D-01, -7.9D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.943751 5 C s 72 -13.173783 3 C s
# 126 12.312627 5 C s 68 -6.614675 3 C s
# 43 6.545095 2 O s 217 -5.410456 8 C s
# 69 -5.342716 3 C px 128 -5.089452 5 C py
# 71 4.974743 3 C pz 10 -4.903990 1 C s
#
# Vector 131 Occ=0.000000D+00 E= 8.237072D-01
# MO Center= 5.8D-01, -5.0D-01, 2.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.775195 3 C s 130 -9.945976 5 C s
# 213 -5.676764 8 C s 159 -4.587606 6 F s
# 10 4.386926 1 C s 246 3.809494 9 F s
# 188 3.679113 7 F s 214 -3.341881 8 C px
# 131 2.959602 5 C px 128 -2.720877 5 C py
#
# Vector 132 Occ=0.000000D+00 E= 8.420100D-01
# MO Center= -2.7D+00, -8.0D-01, -1.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.852325 5 C s 217 -5.477026 8 C s
# 126 -4.316639 5 C s 73 -2.286676 3 C px
# 188 2.217586 7 F s 128 -1.910009 5 C py
# 129 -1.896452 5 C pz 101 -1.826442 4 O s
# 133 1.543013 5 C pz 213 1.404412 8 C s
#
# Vector 133 Occ=0.000000D+00 E= 8.478185D-01
# MO Center= -1.2D+00, -4.6D-01, -1.5D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 14.247563 5 C s 130 -9.786197 5 C s
# 68 -8.699036 3 C s 69 -7.833752 3 C px
# 14 6.565850 1 C s 217 5.254856 8 C s
# 44 4.653910 2 O px 70 -4.008459 3 C py
# 246 4.000202 9 F s 127 -3.969505 5 C px
#
# Vector 134 Occ=0.000000D+00 E= 8.950175D-01
# MO Center= 4.7D-03, -3.1D-01, 1.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.634942 5 C s 217 5.620456 8 C s
# 10 5.295498 1 C s 213 4.823046 8 C s
# 43 -4.447157 2 O s 159 -3.789771 6 F s
# 72 -3.437454 3 C s 44 3.021140 2 O px
# 275 -2.889720 10 F s 73 -2.863460 3 C px
#
# Vector 135 Occ=0.000000D+00 E= 9.144747D-01
# MO Center= -7.0D-01, -4.3D-01, 5.7D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.720671 5 C s 217 7.910828 8 C s
# 72 -6.200478 3 C s 304 -5.215678 11 O s
# 68 -4.775460 3 C s 97 -3.766083 4 O s
# 69 -3.687460 3 C px 10 3.413106 1 C s
# 73 -3.218438 3 C px 70 2.610888 3 C py
#
# Vector 136 Occ=0.000000D+00 E= 9.514098D-01
# MO Center= -4.4D-01, -6.0D-01, 8.6D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.764311 8 C s 126 -3.748572 5 C s
# 304 -3.721832 11 O s 68 3.603264 3 C s
# 127 3.136765 5 C px 72 -2.922099 3 C s
# 217 2.588336 8 C s 69 2.249178 3 C px
# 14 2.156193 1 C s 246 -1.916600 9 F s
#
# Vector 137 Occ=0.000000D+00 E= 9.776590D-01
# MO Center= -6.1D-01, -6.7D-01, 4.5D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.028878 8 C s 304 -5.028733 11 O s
# 217 2.814919 8 C s 39 2.423551 2 O s
# 214 2.358211 8 C px 127 -2.306834 5 C px
# 126 -2.283777 5 C s 215 -2.285539 8 C py
# 246 -2.036976 9 F s 216 -1.846733 8 C pz
#
# Vector 138 Occ=0.000000D+00 E= 1.014200D+00
# MO Center= -5.2D-01, -7.6D-01, -5.0D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.825860 8 C s 72 -6.063130 3 C s
# 130 -4.210880 5 C s 215 -3.061952 8 C py
# 300 -2.976753 11 O s 304 -2.870525 11 O s
# 131 -2.237454 5 C px 220 -2.094966 8 C pz
# 218 -1.879804 8 C px 43 1.694338 2 O s
#
# Vector 139 Occ=0.000000D+00 E= 1.027021D+00
# MO Center= -2.0D+00, -8.5D-01, -5.7D-02, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.487601 3 C s 126 -5.440045 5 C s
# 127 3.439093 5 C px 217 3.027566 8 C s
# 39 -2.283494 2 O s 97 -2.238886 4 O s
# 130 -2.010234 5 C s 13 -1.903755 1 C pz
# 72 -1.819278 3 C s 69 1.537392 3 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.040570D+00
# MO Center= -1.0D+00, -5.4D-01, 3.6D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.942952 5 C s 304 4.533336 11 O s
# 68 -3.937413 3 C s 101 3.347231 4 O s
# 215 2.697022 8 C py 128 -2.575889 5 C py
# 43 -2.379672 2 O s 275 -2.194860 10 F s
# 214 2.130234 8 C px 39 2.009845 2 O s
#
# Vector 141 Occ=0.000000D+00 E= 1.052753D+00
# MO Center= -1.2D+00, -5.3D-01, -1.3D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.985632 3 C s 43 -5.197293 2 O s
# 130 -3.393017 5 C s 73 3.216003 3 C px
# 72 2.719039 3 C s 97 -2.453158 4 O s
# 14 2.014715 1 C s 214 1.721161 8 C px
# 64 -1.605180 3 C s 246 -1.498186 9 F s
#
# Vector 142 Occ=0.000000D+00 E= 1.064061D+00
# MO Center= -1.7D+00, 9.9D-02, 3.9D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.390346 3 C s 130 -6.763207 5 C s
# 101 4.362282 4 O s 97 4.281122 4 O s
# 73 4.083493 3 C px 304 -3.492958 11 O s
# 10 -2.972611 1 C s 300 2.803312 11 O s
# 70 -2.785508 3 C py 71 -2.619868 3 C pz
#
# Vector 143 Occ=0.000000D+00 E= 1.080637D+00
# MO Center= -3.7D-01, -9.8D-01, -1.8D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.548937 3 C s 217 -6.238408 8 C s
# 130 -5.341682 5 C s 304 4.626428 11 O s
# 300 -4.439002 11 O s 43 -4.129323 2 O s
# 73 2.972630 3 C px 131 2.797147 5 C px
# 126 2.461224 5 C s 68 2.419919 3 C s
#
# Vector 144 Occ=0.000000D+00 E= 1.086178D+00
# MO Center= -1.1D+00, -8.3D-02, 4.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.376409 3 C s 130 -6.954739 5 C s
# 73 4.165305 3 C px 131 3.277853 5 C px
# 39 2.744481 2 O s 213 2.737917 8 C s
# 101 2.238833 4 O s 217 -2.232516 8 C s
# 75 -2.214854 3 C pz 43 -2.096790 2 O s
#
# Vector 145 Occ=0.000000D+00 E= 1.094187D+00
# MO Center= -1.1D+00, -3.9D-01, 2.2D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.930971 3 C s 130 -9.186375 5 C s
# 68 8.328243 3 C s 101 -4.769983 4 O s
# 73 4.246130 3 C px 39 -3.288102 2 O s
# 300 3.114825 11 O s 10 3.023547 1 C s
# 126 -2.885768 5 C s 213 -2.782773 8 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.106921D+00
# MO Center= -1.1D+00, 3.0D-01, 8.2D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.522636 3 C s 97 3.527509 4 O s
# 68 -3.307056 3 C s 217 -3.077229 8 C s
# 73 2.893083 3 C px 101 -2.375536 4 O s
# 130 -2.339543 5 C s 304 -2.300040 11 O s
# 131 2.209592 5 C px 126 2.145198 5 C s
#
# Vector 147 Occ=0.000000D+00 E= 1.126382D+00
# MO Center= -5.3D-01, -3.6D-01, 1.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.855351 3 C s 126 -6.702337 5 C s
# 217 -3.969914 8 C s 127 3.722772 5 C px
# 300 3.672639 11 O s 72 3.547619 3 C s
# 73 3.112380 3 C px 69 2.966464 3 C px
# 215 2.439993 8 C py 39 2.243222 2 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.133360D+00
# MO Center= -5.1D-01, -5.3D-01, 2.8D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.262732 8 C s 300 7.721319 11 O s
# 130 -6.646775 5 C s 39 -4.734531 2 O s
# 72 -3.653229 3 C s 214 3.002653 8 C px
# 213 -2.935881 8 C s 304 -2.927589 11 O s
# 129 2.831105 5 C pz 101 2.653645 4 O s
#
# Vector 149 Occ=0.000000D+00 E= 1.151847D+00
# MO Center= -9.9D-01, 3.1D-03, 1.2D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.389362 5 C s 300 7.955640 11 O s
# 217 -7.412918 8 C s 213 -6.267553 8 C s
# 73 -5.434636 3 C px 97 5.423747 4 O s
# 215 4.381522 8 C py 43 -4.182540 2 O s
# 10 -3.870743 1 C s 68 3.794527 3 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.157575D+00
# MO Center= -7.5D-01, -4.5D-01, 1.1D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.830456 5 C s 68 -8.139531 3 C s
# 304 4.303258 11 O s 39 -4.246051 2 O s
# 10 3.744016 1 C s 72 -3.235532 3 C s
# 69 -3.128998 3 C px 216 2.515711 8 C pz
# 275 -2.515917 10 F s 127 -2.386085 5 C px
#
# Vector 151 Occ=0.000000D+00 E= 1.178181D+00
# MO Center= -9.1D-01, -4.6D-01, -2.0D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.272078 3 C s 217 -10.453476 8 C s
# 39 6.764777 2 O s 73 6.316653 3 C px
# 130 -5.606000 5 C s 131 4.793417 5 C px
# 101 -4.431874 4 O s 10 -2.785884 1 C s
# 70 2.670767 3 C py 304 2.494591 11 O s
#
# Vector 152 Occ=0.000000D+00 E= 1.180965D+00
# MO Center= -2.7D-01, -8.8D-02, 7.2D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.092537 3 C s 130 -10.804172 5 C s
# 68 -9.839094 3 C s 126 8.324870 5 C s
# 213 -7.223532 8 C s 73 7.178238 3 C px
# 129 4.963884 5 C pz 217 -4.599924 8 C s
# 131 4.511096 5 C px 10 3.904167 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 1.220521D+00
# MO Center= -1.9D+00, -6.0D-01, -1.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -5.098422 8 C s 43 4.637765 2 O s
# 14 -4.104373 1 C s 69 3.617781 3 C px
# 39 3.593275 2 O s 97 3.415900 4 O s
# 68 -3.371293 3 C s 11 -3.118411 1 C px
# 130 2.596155 5 C s 10 -2.570621 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 1.226734D+00
# MO Center= -3.8D-01, -1.4D-01, 4.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.301118 3 C s 126 4.575826 5 C s
# 300 -3.914210 11 O s 97 3.554529 4 O s
# 217 -3.358508 8 C s 73 3.309835 3 C px
# 215 -3.246498 8 C py 214 3.129535 8 C px
# 128 -3.100451 5 C py 39 2.830869 2 O s
#
# Vector 155 Occ=0.000000D+00 E= 1.236547D+00
# MO Center= -2.6D-01, -1.9D-02, 2.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.510581 1 C s 72 5.214263 3 C s
# 43 -4.809547 2 O s 39 -4.645412 2 O s
# 127 4.013634 5 C px 213 -3.927246 8 C s
# 97 3.796329 4 O s 217 -3.259096 8 C s
# 70 -2.840264 3 C py 216 2.790999 8 C pz
#
# Vector 156 Occ=0.000000D+00 E= 1.263603D+00
# MO Center= -4.2D-01, -5.4D-01, -9.9D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.631426 5 C s 10 -7.244481 1 C s
# 213 -4.963583 8 C s 14 -4.379427 1 C s
# 72 4.052277 3 C s 11 -3.188234 1 C px
# 69 -3.001877 3 C px 43 2.970623 2 O s
# 44 -2.894342 2 O px 127 -2.862200 5 C px
#
# Vector 157 Occ=0.000000D+00 E= 1.276676D+00
# MO Center= -3.3D-01, -2.7D-01, -4.1D-03, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.683386 1 C s 126 -10.293902 5 C s
# 213 7.109752 8 C s 43 -6.303662 2 O s
# 300 -4.888052 11 O s 14 4.847912 1 C s
# 72 4.320918 3 C s 39 -4.138872 2 O s
# 130 -4.057007 5 C s 11 3.933256 1 C px
#
# Vector 158 Occ=0.000000D+00 E= 1.289193D+00
# MO Center= -6.8D-01, -1.0D-01, -8.7D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.217951 5 C s 72 -4.112162 3 C s
# 39 4.050428 2 O s 126 3.141305 5 C s
# 10 -2.612788 1 C s 73 -2.572392 3 C px
# 216 2.514513 8 C pz 43 2.236869 2 O s
# 275 -2.214725 10 F s 14 -2.079692 1 C s
#
# Vector 159 Occ=0.000000D+00 E= 1.298284D+00
# MO Center= -2.0D+00, -6.5D-01, -1.9D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 3.154629 8 C s 159 2.280763 6 F s
# 72 -1.885245 3 C s 271 1.871346 10 F s
# 126 -1.771843 5 C s 68 -1.695762 3 C s
# 129 1.510744 5 C pz 39 1.417440 2 O s
# 275 -1.421508 10 F s 97 1.336462 4 O s
#
# Vector 160 Occ=0.000000D+00 E= 1.308064D+00
# MO Center= 8.1D-02, -7.7D-02, -1.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.785566 3 C s 10 6.734082 1 C s
# 126 -6.290207 5 C s 217 5.666883 8 C s
# 68 -5.600807 3 C s 14 3.919123 1 C s
# 44 3.621419 2 O px 246 -3.559041 9 F s
# 69 3.095622 3 C px 70 2.905057 3 C py
#
# Vector 161 Occ=0.000000D+00 E= 1.312857D+00
# MO Center= -3.2D-01, 6.2D-02, -8.0D-02, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 128 4.249306 5 C py 217 4.070370 8 C s
# 72 -3.852251 3 C s 159 3.834309 6 F s
# 188 -3.604425 7 F s 68 -3.327492 3 C s
# 275 -2.459846 10 F s 214 -2.299701 8 C px
# 127 -1.896489 5 C px 130 1.828619 5 C s
#
# Vector 162 Occ=0.000000D+00 E= 1.323914D+00
# MO Center= -1.2D-01, 6.5D-03, 2.8D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.238236 3 C s 130 8.080281 5 C s
# 213 -7.047903 8 C s 97 -6.670670 4 O s
# 72 -5.481011 3 C s 214 4.084554 8 C px
# 39 -3.046297 2 O s 129 2.986662 5 C pz
# 216 2.876385 8 C pz 127 2.837226 5 C px
#
# Vector 163 Occ=0.000000D+00 E= 1.335631D+00
# MO Center= 7.5D-01, 7.7D-02, 5.2D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 7.743530 8 C s 126 -5.866042 5 C s
# 72 4.167593 3 C s 97 3.639786 4 O s
# 352 -3.032078 15 H s 68 2.921130 3 C s
# 130 -2.691904 5 C s 128 2.613254 5 C py
# 304 2.273876 11 O s 131 2.167164 5 C px
#
# Vector 164 Occ=0.000000D+00 E= 1.343670D+00
# MO Center= 5.2D-01, 2.5D-01, 2.2D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 7.102339 8 C s 213 -5.929845 8 C s
# 72 -3.873893 3 C s 130 -3.841697 5 C s
# 275 -2.812555 10 F s 126 2.540989 5 C s
# 155 2.542833 6 F s 216 2.237100 8 C pz
# 68 2.191181 3 C s 232 2.201225 8 C dzz
#
# Vector 165 Occ=0.000000D+00 E= 1.366766D+00
# MO Center= 3.4D-01, 3.3D-01, 2.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.780885 3 C s 126 -4.197618 5 C s
# 271 -3.091017 10 F s 130 2.999789 5 C s
# 213 -2.379061 8 C s 246 -2.194889 9 F s
# 184 2.047468 7 F s 73 -1.888813 3 C px
# 127 1.829275 5 C px 101 -1.727004 4 O s
#
# Vector 166 Occ=0.000000D+00 E= 1.377938D+00
# MO Center= 5.6D-02, -2.5D-01, 5.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.747980 5 C s 68 9.006455 3 C s
# 217 -8.269536 8 C s 73 -5.444988 3 C px
# 14 -5.122616 1 C s 213 5.138381 8 C s
# 126 -4.377347 5 C s 43 -3.368550 2 O s
# 74 -3.088273 3 C py 10 -2.669451 1 C s
#
# Vector 167 Occ=0.000000D+00 E= 1.379695D+00
# MO Center= 6.7D-01, 1.6D-01, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.414056 8 C s 68 6.643593 3 C s
# 130 -6.013991 5 C s 213 5.994478 8 C s
# 126 -5.021293 5 C s 184 -4.146774 7 F s
# 72 -3.702816 3 C s 242 3.673927 9 F s
# 275 -3.561879 10 F s 127 2.977879 5 C px
#
# Vector 168 Occ=0.000000D+00 E= 1.395128D+00
# MO Center= 3.8D-01, -5.6D-02, -8.2D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.366366 5 C s 72 -10.227367 3 C s
# 242 -5.208596 9 F s 73 -4.560154 3 C px
# 43 2.980082 2 O s 214 2.744540 8 C px
# 39 -2.565760 2 O s 159 -2.436212 6 F s
# 126 -2.246363 5 C s 69 2.218409 3 C px
#
# Vector 169 Occ=0.000000D+00 E= 1.398811D+00
# MO Center= 1.1D+00, 2.9D-01, 2.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.299784 5 C s 72 -10.928811 3 C s
# 217 -10.631636 8 C s 133 3.357174 5 C pz
# 188 -3.302272 7 F s 73 -3.259579 3 C px
# 271 -3.185477 10 F s 126 -3.157830 5 C s
# 39 3.033992 2 O s 68 -2.931692 3 C s
#
# Vector 170 Occ=0.000000D+00 E= 1.404746D+00
# MO Center= -6.0D-01, 1.8D-01, -5.2D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.972547 5 C s 72 -10.692634 3 C s
# 68 6.624134 3 C s 73 -6.322128 3 C px
# 213 -5.064808 8 C s 126 -3.389556 5 C s
# 14 -2.996566 1 C s 43 -2.430337 2 O s
# 12 -2.406554 1 C py 352 2.336957 15 H s
#
# Vector 171 Occ=0.000000D+00 E= 1.411100D+00
# MO Center= -1.4D+00, -6.4D-01, -1.9D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.902363 5 C s 213 4.748440 8 C s
# 130 4.379970 5 C s 13 3.319871 1 C pz
# 217 -3.311478 8 C s 341 -3.162685 14 H s
# 74 -2.707708 3 C py 101 -2.682878 4 O s
# 69 -2.307361 3 C px 342 -2.199745 14 H s
#
# Vector 172 Occ=0.000000D+00 E= 1.417000D+00
# MO Center= -9.9D-01, -2.6D-01, 1.3D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.991041 1 C s 72 4.971711 3 C s
# 130 -4.904178 5 C s 73 3.468727 3 C px
# 331 2.689023 13 H s 97 -2.419301 4 O s
# 39 2.320270 2 O s 14 2.294365 1 C s
# 271 2.279154 10 F s 43 -2.160825 2 O s
#
# Vector 173 Occ=0.000000D+00 E= 1.424342D+00
# MO Center= -7.2D-02, 2.1D-01, -3.8D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.716029 5 C s 217 -9.190988 8 C s
# 68 6.654664 3 C s 184 4.144351 7 F s
# 97 -4.085128 4 O s 14 -3.966076 1 C s
# 126 -3.835315 5 C s 214 3.361618 8 C px
# 73 -3.322342 3 C px 72 -3.237736 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 1.432019D+00
# MO Center= 1.7D-01, -5.0D-02, -6.9D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.127565 5 C s 10 8.844335 1 C s
# 217 -6.028130 8 C s 126 5.951759 5 C s
# 97 5.048914 4 O s 43 -4.186155 2 O s
# 159 -3.266505 6 F s 127 -3.098344 5 C px
# 72 -2.713397 3 C s 70 -2.580301 3 C py
#
# Vector 175 Occ=0.000000D+00 E= 1.449609D+00
# MO Center= 5.7D-01, 2.1D-01, -1.8D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -7.292154 5 C s 72 6.659586 3 C s
# 68 -5.725983 3 C s 188 2.912334 7 F s
# 184 -2.806856 7 F s 352 2.098364 15 H s
# 64 2.047232 3 C s 131 1.816684 5 C px
# 155 1.752964 6 F s 126 -1.734893 5 C s
#
# Vector 176 Occ=0.000000D+00 E= 1.460769D+00
# MO Center= 2.1D-01, -2.8D-01, -8.2D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 18.932235 3 C s 130 -15.548751 5 C s
# 72 11.486748 3 C s 43 -8.909503 2 O s
# 10 8.217868 1 C s 213 7.483058 8 C s
# 126 -7.421005 5 C s 217 7.317682 8 C s
# 64 -4.409631 3 C s 159 3.364064 6 F s
#
# Vector 177 Occ=0.000000D+00 E= 1.469188D+00
# MO Center= 5.6D-01, 1.2D-01, 8.6D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.927158 5 C s 217 -4.668437 8 C s
# 126 -3.492151 5 C s 97 3.262007 4 O s
# 39 -3.201595 2 O s 219 -2.603884 8 C py
# 133 2.402204 5 C pz 242 2.285005 9 F s
# 70 -2.131844 3 C py 271 2.089504 10 F s
#
# Vector 178 Occ=0.000000D+00 E= 1.479934D+00
# MO Center= -1.0D+00, -4.6D-03, -4.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.794624 1 C s 126 10.434369 5 C s
# 130 -8.950251 5 C s 213 -5.702686 8 C s
# 6 -5.498851 1 C s 155 -5.351386 6 F s
# 72 5.270980 3 C s 29 -4.633165 1 C dzz
# 24 -3.873060 1 C dxx 27 -3.817117 1 C dyy
#
# Vector 179 Occ=0.000000D+00 E= 1.499012D+00
# MO Center= 3.0D-01, 7.6D-02, 2.3D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.523445 3 C s 10 -5.569189 1 C s
# 217 4.939013 8 C s 72 -4.044909 3 C s
# 271 3.985279 10 F s 215 -3.176517 8 C py
# 6 3.149382 1 C s 304 -3.108212 11 O s
# 184 -2.936881 7 F s 128 2.525631 5 C py
#
# Vector 180 Occ=0.000000D+00 E= 1.505147D+00
# MO Center= -1.0D+00, -1.8D-01, -5.2D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.016791 5 C s 10 12.243429 1 C s
# 72 -12.292610 3 C s 73 -6.042340 3 C px
# 217 -5.033466 8 C s 126 -4.751195 5 C s
# 131 -4.550168 5 C px 68 3.667395 3 C s
# 43 -3.527308 2 O s 155 3.521899 6 F s
#
# Vector 181 Occ=0.000000D+00 E= 1.515593D+00
# MO Center= 1.7D-01, 1.4D-01, 2.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.051915 5 C s 10 -6.348096 1 C s
# 213 -4.630421 8 C s 130 -3.333564 5 C s
# 214 2.979703 8 C px 72 2.550717 3 C s
# 242 -2.460813 9 F s 122 -2.205046 5 C s
# 184 -2.146802 7 F s 127 -2.103100 5 C px
#
# Vector 182 Occ=0.000000D+00 E= 1.539162D+00
# MO Center= 4.2D-01, 2.3D-01, -2.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 21.543433 5 C s 130 12.179281 5 C s
# 122 -6.587807 5 C s 68 -6.551029 3 C s
# 72 -6.104803 3 C s 159 -5.536122 6 F s
# 213 5.232188 8 C s 143 -4.905720 5 C dyy
# 140 -4.859543 5 C dxx 145 -4.844860 5 C dzz
#
# Vector 183 Occ=0.000000D+00 E= 1.553875D+00
# MO Center= -1.1D+00, -2.1D-01, 9.2D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.151086 1 C s 126 -5.389185 5 C s
# 6 -4.396199 1 C s 43 -4.264507 2 O s
# 72 3.858269 3 C s 11 3.566065 1 C px
# 214 -2.756829 8 C px 29 -2.714759 1 C dzz
# 300 -2.654451 11 O s 127 -2.521000 5 C px
#
# Vector 184 Occ=0.000000D+00 E= 1.584390D+00
# MO Center= 2.1D-01, 3.3D-01, -8.8D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -10.788881 3 C s 10 10.721355 1 C s
# 130 8.406387 5 C s 126 7.940974 5 C s
# 213 7.253256 8 C s 159 -6.102226 6 F s
# 6 -4.577572 1 C s 271 3.909523 10 F s
# 72 -3.881414 3 C s 44 3.769517 2 O px
#
# Vector 185 Occ=0.000000D+00 E= 1.592035D+00
# MO Center= -2.6D-01, -2.2D-01, -1.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -7.219700 5 C s 10 7.058086 1 C s
# 72 6.810959 3 C s 130 -5.349224 5 C s
# 128 4.658617 5 C py 155 4.187300 6 F s
# 43 -3.369498 2 O s 6 -3.348015 1 C s
# 184 -3.134020 7 F s 44 2.836823 2 O px
#
# Vector 186 Occ=0.000000D+00 E= 1.609148D+00
# MO Center= 3.4D-01, -2.7D-02, 1.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 26.921863 8 C s 68 -17.734120 3 C s
# 130 10.839086 5 C s 72 -10.369093 3 C s
# 209 -6.951625 8 C s 43 5.915391 2 O s
# 126 -5.876212 5 C s 227 -5.251315 8 C dxx
# 230 -4.897337 8 C dyy 275 -4.653697 10 F s
#
# Vector 187 Occ=0.000000D+00 E= 1.624626D+00
# MO Center= 1.3D-01, 2.7D-02, 1.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -10.767075 8 C s 126 10.549329 5 C s
# 217 -3.790158 8 C s 10 3.694537 1 C s
# 188 -3.652498 7 F s 43 -3.283996 2 O s
# 304 3.206415 11 O s 122 -3.182130 5 C s
# 127 3.187348 5 C px 140 -2.794060 5 C dxx
#
# Vector 188 Occ=0.000000D+00 E= 1.627210D+00
# MO Center= 5.1D-01, 7.1D-02, 1.5D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.213996 8 C s 217 6.160239 8 C s
# 72 -4.736378 3 C s 209 -4.623285 8 C s
# 230 -3.583574 8 C dyy 246 -3.446675 9 F s
# 232 -3.170968 8 C dzz 39 -2.990270 2 O s
# 242 -2.931309 9 F s 227 -2.688028 8 C dxx
#
# Vector 189 Occ=0.000000D+00 E= 1.654456D+00
# MO Center= -1.1D+00, 2.2D-01, 1.3D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.028441 5 C s 213 -6.697852 8 C s
# 68 4.305233 3 C s 10 -3.276151 1 C s
# 72 2.523171 3 C s 300 2.326441 11 O s
# 64 -2.205348 3 C s 82 -1.903844 3 C dxx
# 128 -1.904230 5 C py 216 1.884829 8 C pz
#
# Vector 190 Occ=0.000000D+00 E= 1.678830D+00
# MO Center= -1.1D+00, -3.2D-01, -1.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.231419 1 C s 213 8.927930 8 C s
# 6 -7.221764 1 C s 29 -4.656745 1 C dzz
# 27 -4.310196 1 C dyy 43 -4.273766 2 O s
# 184 3.972765 7 F s 97 3.746392 4 O s
# 126 -3.653412 5 C s 69 3.344578 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 1.706168D+00
# MO Center= -3.4D-01, 1.2D-01, 3.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.942325 8 C s 10 5.072491 1 C s
# 39 4.867182 2 O s 97 -4.510808 4 O s
# 70 4.317905 3 C py 68 -4.259391 3 C s
# 6 -3.720304 1 C s 271 -3.295979 10 F s
# 71 3.063810 3 C pz 126 3.033914 5 C s
#
# Vector 192 Occ=0.000000D+00 E= 1.727855D+00
# MO Center= -5.4D-01, -3.7D-02, -1.3D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 23.332988 5 C s 213 -11.448319 8 C s
# 68 -7.831721 3 C s 122 -5.435238 5 C s
# 10 -4.691680 1 C s 143 -4.574322 5 C dyy
# 140 -3.662183 5 C dxx 145 -3.398296 5 C dzz
# 159 -3.377985 6 F s 43 3.252352 2 O s
#
# Vector 193 Occ=0.000000D+00 E= 1.802757D+00
# MO Center= -6.2D-01, 8.9D-03, 4.2D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.772405 5 C s 68 -7.367907 3 C s
# 213 -6.510247 8 C s 122 -5.141036 5 C s
# 145 -3.683660 5 C dzz 143 -3.608037 5 C dyy
# 140 -3.271890 5 C dxx 10 2.407508 1 C s
# 64 2.334717 3 C s 69 -2.294120 3 C px
#
# Vector 194 Occ=0.000000D+00 E= 1.836333D+00
# MO Center= 6.8D-01, -4.2D-01, 3.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.963872 5 C s 72 -3.479066 3 C s
# 155 2.719551 6 F s 217 -2.557081 8 C s
# 128 2.428486 5 C py 73 -2.005024 3 C px
# 188 -1.934887 7 F s 129 1.815323 5 C pz
# 271 -1.443712 10 F s 159 1.249060 6 F s
#
# Vector 195 Occ=0.000000D+00 E= 1.847626D+00
# MO Center= 2.2D-01, -8.1D-01, 2.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.544637 5 C s 68 -5.978726 3 C s
# 213 -5.537536 8 C s 214 -3.184304 8 C px
# 246 2.981956 9 F s 122 -2.775700 5 C s
# 130 -2.446632 5 C s 143 -2.287848 5 C dyy
# 128 -2.144053 5 C py 10 1.898825 1 C s
#
# Vector 196 Occ=0.000000D+00 E= 1.911989D+00
# MO Center= -7.6D-01, -2.9D-01, -1.1D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.967411 5 C s 213 -6.161549 8 C s
# 68 -3.595704 3 C s 128 -3.365560 5 C py
# 122 -3.039784 5 C s 143 -2.463772 5 C dyy
# 184 2.173015 7 F s 155 -1.939090 6 F s
# 145 -1.584084 5 C dzz 140 -1.537677 5 C dxx
#
# Vector 197 Occ=0.000000D+00 E= 1.931153D+00
# MO Center= 4.7D-01, -5.3D-01, 2.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -6.148608 8 C s 130 5.776561 5 C s
# 217 -4.022425 8 C s 209 2.114725 8 C s
# 126 -2.016569 5 C s 275 1.875413 10 F s
# 184 1.789153 7 F s 230 1.694244 8 C dyy
# 129 -1.557377 5 C pz 97 -1.549431 4 O s
#
# Vector 198 Occ=0.000000D+00 E= 1.994225D+00
# MO Center= 2.4D-02, 5.9D-01, -3.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.896938 5 C s 39 -3.570727 2 O s
# 184 -2.728896 7 F s 128 2.577625 5 C py
# 130 -2.434653 5 C s 217 2.441313 8 C s
# 10 1.941268 1 C s 70 -1.878336 3 C py
# 43 -1.687304 2 O s 271 -1.664486 10 F s
#
# Vector 199 Occ=0.000000D+00 E= 2.007206D+00
# MO Center= -2.0D-01, 4.1D-02, 2.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.405823 8 C s 68 -2.856571 3 C s
# 126 2.323375 5 C s 130 2.176413 5 C s
# 72 -1.411247 3 C s 155 -1.403976 6 F s
# 209 -1.343562 8 C s 129 -1.260081 5 C pz
# 159 -1.235156 6 F s 304 -1.030608 11 O s
#
# Vector 200 Occ=0.000000D+00 E= 2.018107D+00
# MO Center= 7.3D-01, 1.4D-01, 3.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.735909 8 C s 126 2.371959 5 C s
# 127 -2.115126 5 C px 130 2.108201 5 C s
# 217 -1.437432 8 C s 10 1.367260 1 C s
# 69 -1.307895 3 C px 155 1.250724 6 F s
# 129 1.082158 5 C pz 43 -1.069861 2 O s
#
# Vector 201 Occ=0.000000D+00 E= 2.038454D+00
# MO Center= 7.5D-01, 3.4D-01, -5.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.945702 5 C s 217 2.635751 8 C s
# 213 2.540879 8 C s 97 -2.170892 4 O s
# 304 -2.166866 11 O s 215 -2.127001 8 C py
# 72 -1.922870 3 C s 69 -1.453738 3 C px
# 184 -1.390588 7 F s 68 -1.304921 3 C s
#
# Vector 202 Occ=0.000000D+00 E= 2.059594D+00
# MO Center= 9.8D-01, -8.2D-02, 5.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.838439 5 C s 300 4.820649 11 O s
# 351 -2.835199 15 H s 155 -2.548401 6 F s
# 10 -2.404415 1 C s 301 1.995671 11 O px
# 216 1.902515 8 C pz 128 -1.740658 5 C py
# 215 1.691485 8 C py 122 -1.669990 5 C s
#
# Vector 203 Occ=0.000000D+00 E= 2.084854D+00
# MO Center= 7.0D-01, 2.7D-01, -3.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.176013 5 C s 213 -4.701305 8 C s
# 300 3.294105 11 O s 10 -2.477802 1 C s
# 130 2.017815 5 C s 14 -1.857322 1 C s
# 128 -1.835516 5 C py 39 1.581525 2 O s
# 68 1.536921 3 C s 216 1.394950 8 C pz
#
# Vector 204 Occ=0.000000D+00 E= 2.112030D+00
# MO Center= 6.8D-01, -1.3D-03, 1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.854342 5 C s 213 3.785363 8 C s
# 130 3.214130 5 C s 68 -3.190578 3 C s
# 97 -2.966329 4 O s 69 -2.661939 3 C px
# 39 -2.182028 2 O s 122 -1.880818 5 C s
# 217 -1.655793 8 C s 64 1.579043 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.152432D+00
# MO Center= -3.0D-01, 9.6D-02, -1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.158585 3 C s 129 1.947197 5 C pz
# 215 -1.916678 8 C py 85 -1.649598 3 C dyy
# 304 -1.480716 11 O s 214 1.472509 8 C px
# 64 -1.340110 3 C s 217 1.223182 8 C s
# 128 1.212701 5 C py 213 -1.157832 8 C s
#
# Vector 206 Occ=0.000000D+00 E= 2.194140D+00
# MO Center= 8.6D-02, 5.2D-01, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.586613 8 C s 68 -5.661258 3 C s
# 217 -3.369846 8 C s 39 3.247098 2 O s
# 10 -3.225656 1 C s 126 -3.036136 5 C s
# 127 -2.943157 5 C px 209 -2.410847 8 C s
# 97 1.936184 4 O s 130 1.912352 5 C s
#
# Vector 207 Occ=0.000000D+00 E= 2.234721D+00
# MO Center= 8.4D-01, -3.5D-01, 2.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.002444 11 O s 213 -6.351267 8 C s
# 126 -4.886842 5 C s 215 3.236065 8 C py
# 302 2.850826 11 O py 217 -2.553619 8 C s
# 304 2.473338 11 O s 68 1.596265 3 C s
# 214 1.590356 8 C px 296 -1.464997 11 O s
#
# Vector 208 Occ=0.000000D+00 E= 2.242347D+00
# MO Center= 6.5D-01, 3.9D-01, -1.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -7.199164 5 C s 126 6.752711 5 C s
# 68 -4.295273 3 C s 300 -3.651569 11 O s
# 72 3.493732 3 C s 215 -2.879628 8 C py
# 10 -2.840125 1 C s 69 -2.596953 3 C px
# 217 2.477322 8 C s 39 2.173996 2 O s
#
# Vector 209 Occ=0.000000D+00 E= 2.271728D+00
# MO Center= 7.2D-01, 1.0D-01, 4.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.062138 5 C s 68 -3.029251 3 C s
# 39 2.396386 2 O s 72 2.324351 3 C s
# 217 -2.335810 8 C s 213 2.125239 8 C s
# 184 -1.740494 7 F s 122 -1.585216 5 C s
# 246 -1.558540 9 F s 140 -1.337821 5 C dxx
#
# Vector 210 Occ=0.000000D+00 E= 2.297446D+00
# MO Center= -6.7D-01, -1.8D-01, -3.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.772764 2 O s 130 5.022862 5 C s
# 300 5.034361 11 O s 10 -4.003171 1 C s
# 14 -2.783622 1 C s 72 -2.650385 3 C s
# 126 -2.507103 5 C s 351 -2.248844 15 H s
# 213 2.161180 8 C s 11 -1.713536 1 C px
#
# Vector 211 Occ=0.000000D+00 E= 2.326074D+00
# MO Center= 2.7D-01, -4.0D-03, -3.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.988049 2 O s 10 -2.261731 1 C s
# 300 -2.169295 11 O s 14 -1.841369 1 C s
# 83 1.706338 3 C dxy 130 1.452199 5 C s
# 155 1.328395 6 F s 188 1.325004 7 F s
# 68 -1.251943 3 C s 11 -1.092906 1 C px
#
# Vector 212 Occ=0.000000D+00 E= 2.355692D+00
# MO Center= 9.4D-01, -6.9D-01, 4.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 5.756875 15 H s 217 -4.364420 8 C s
# 126 -4.254954 5 C s 72 3.627455 3 C s
# 128 3.097014 5 C py 301 -2.897553 11 O px
# 302 2.891531 11 O py 304 2.622325 11 O s
# 39 2.454414 2 O s 159 2.341893 6 F s
#
# Vector 213 Occ=0.000000D+00 E= 2.375425D+00
# MO Center= -3.2D-01, -1.3D-01, -1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.591454 2 O s 126 -4.697812 5 C s
# 72 4.529595 3 C s 70 3.882544 3 C py
# 217 -3.607930 8 C s 71 2.532238 3 C pz
# 41 2.236860 2 O py 300 -2.198998 11 O s
# 101 -2.184326 4 O s 351 2.068128 15 H s
#
# Vector 214 Occ=0.000000D+00 E= 2.422470D+00
# MO Center= 1.0D-01, -2.5D-01, -1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.039314 11 O s 130 -3.407121 5 C s
# 351 -3.208484 15 H s 72 2.261298 3 C s
# 68 -1.999802 3 C s 40 1.749508 2 O px
# 213 1.692614 8 C s 73 1.667423 3 C px
# 301 1.652593 11 O px 39 1.564516 2 O s
#
# Vector 215 Occ=0.000000D+00 E= 2.470413D+00
# MO Center= 4.1D-01, -1.6D-01, -4.7D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.402558 3 C s 213 -3.336707 8 C s
# 39 -2.725512 2 O s 72 2.654735 3 C s
# 70 -1.998873 3 C py 214 1.999102 8 C px
# 351 1.975844 15 H s 304 1.934792 11 O s
# 217 -1.789967 8 C s 43 -1.699297 2 O s
#
# Vector 216 Occ=0.000000D+00 E= 2.535451D+00
# MO Center= 5.9D-01, -1.9D-01, 3.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.483875 5 C s 72 -2.728423 3 C s
# 216 2.526883 8 C pz 271 -2.387958 10 F s
# 275 -2.049753 10 F s 122 -1.632134 5 C s
# 69 -1.603069 3 C px 129 1.526099 5 C pz
# 145 -1.433568 5 C dzz 217 1.436488 8 C s
#
# Vector 217 Occ=0.000000D+00 E= 2.548571D+00
# MO Center= 7.9D-01, 2.0D-01, -2.0D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.822222 5 C s 242 -2.615208 9 F s
# 214 2.344297 8 C px 68 2.024123 3 C s
# 159 -1.728883 6 F s 246 -1.722449 9 F s
# 216 -1.599382 8 C pz 155 -1.565834 6 F s
# 243 1.460697 9 F px 128 -1.428146 5 C py
#
# Vector 218 Occ=0.000000D+00 E= 2.569366D+00
# MO Center= -6.3D-01, 2.0D-01, 3.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.508561 4 O s 128 -2.533179 5 C py
# 304 -2.369867 11 O s 70 -2.131682 3 C py
# 64 -2.120853 3 C s 71 -2.112989 3 C pz
# 99 -2.114890 4 O py 184 2.067987 7 F s
# 213 2.023431 8 C s 130 1.920831 5 C s
#
# Vector 219 Occ=0.000000D+00 E= 2.586364D+00
# MO Center= -3.7D-01, 1.3D-01, 4.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.830443 4 O s 126 -3.819851 5 C s
# 69 2.313351 3 C px 71 -2.313948 3 C pz
# 101 2.286589 4 O s 70 -2.234384 3 C py
# 86 -2.215566 3 C dyz 64 -2.192543 3 C s
# 98 2.047797 4 O px 100 -1.773473 4 O pz
#
# Vector 220 Occ=0.000000D+00 E= 2.608717D+00
# MO Center= -4.9D-01, -9.4D-02, -5.5D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.693438 4 O s 72 3.904885 3 C s
# 68 -2.650663 3 C s 214 -2.656124 8 C px
# 242 2.288685 9 F s 217 -2.256396 8 C s
# 300 2.203927 11 O s 128 -2.075743 5 C py
# 155 -1.887305 6 F s 331 -1.892822 13 H s
#
# Vector 221 Occ=0.000000D+00 E= 2.629603D+00
# MO Center= -5.0D-01, 1.7D-01, -1.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.901110 4 O s 130 -3.736804 5 C s
# 72 3.413836 3 C s 71 -2.791545 3 C pz
# 213 2.572445 8 C s 128 2.448001 5 C py
# 70 -2.191367 3 C py 101 1.831477 4 O s
# 129 1.819792 5 C pz 159 1.663555 6 F s
#
# Vector 222 Occ=0.000000D+00 E= 2.677210D+00
# MO Center= -7.8D-01, 2.9D-01, 1.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.135177 8 C s 72 -4.385872 3 C s
# 97 2.633842 4 O s 73 -2.510284 3 C px
# 82 -2.315128 3 C dxx 214 2.228253 8 C px
# 131 -1.931526 5 C px 99 -1.896868 4 O py
# 86 1.848544 3 C dyz 242 -1.823024 9 F s
#
# Vector 223 Occ=0.000000D+00 E= 2.719305D+00
# MO Center= -1.6D+00, -7.7D-01, -3.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 321 3.459481 12 H s 130 3.440991 5 C s
# 72 -2.461165 3 C s 73 -2.330723 3 C px
# 155 1.931647 6 F s 43 1.809996 2 O s
# 12 1.571686 1 C py 13 1.472418 1 C pz
# 101 -1.296452 4 O s 84 1.275574 3 C dxz
#
# Vector 224 Occ=0.000000D+00 E= 2.749620D+00
# MO Center= 3.3D-01, 5.2D-01, -2.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.975683 8 C s 184 -3.653076 7 F s
# 126 -3.514801 5 C s 128 3.093132 5 C py
# 97 2.940097 4 O s 122 2.683838 5 C s
# 143 2.554028 5 C dyy 39 2.448046 2 O s
# 130 2.415589 5 C s 186 2.034310 7 F py
#
# Vector 225 Occ=0.000000D+00 E= 2.764722D+00
# MO Center= -1.5D-01, -7.5D-01, 1.6D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.806823 3 C s 130 -3.577626 5 C s
# 97 3.527668 4 O s 43 -2.742013 2 O s
# 70 -2.737903 3 C py 73 2.533863 3 C px
# 217 -2.506016 8 C s 321 -2.444801 12 H s
# 351 -2.213157 15 H s 71 -1.931310 3 C pz
#
# Vector 226 Occ=0.000000D+00 E= 2.829749D+00
# MO Center= 2.6D-01, 2.7D-01, -1.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.613642 3 C s 130 -2.878687 5 C s
# 68 -2.734435 3 C s 144 -2.436437 5 C dyz
# 69 -2.174976 3 C px 155 1.697867 6 F s
# 351 1.593564 15 H s 39 1.548341 2 O s
# 128 1.517575 5 C py 242 1.459930 9 F s
#
# Vector 227 Occ=0.000000D+00 E= 2.861931D+00
# MO Center= 6.3D-01, -2.4D-02, 1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.181142 3 C s 126 3.939682 5 C s
# 130 -3.849264 5 C s 231 2.225875 8 C dyz
# 43 -2.145367 2 O s 145 -2.089677 5 C dzz
# 155 1.992362 6 F s 213 -1.949420 8 C s
# 129 1.882506 5 C pz 209 1.818856 8 C s
#
# Vector 228 Occ=0.000000D+00 E= 2.891293D+00
# MO Center= -6.4D-02, -5.6D-02, -2.2D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.096811 3 C s 39 4.165503 2 O s
# 126 3.203013 5 C s 213 3.067452 8 C s
# 300 -2.955465 11 O s 68 -2.866820 3 C s
# 83 -2.659346 3 C dxy 141 -2.447588 5 C dxy
# 128 -2.241828 5 C py 184 2.182776 7 F s
#
# Vector 229 Occ=0.000000D+00 E= 3.004801D+00
# MO Center= -1.5D+00, -5.7D-01, -4.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.927486 2 O s 130 4.667194 5 C s
# 43 -3.643324 2 O s 97 -3.359327 4 O s
# 217 -2.433040 8 C s 14 2.232534 1 C s
# 56 -2.232895 2 O dyy 58 -2.235479 2 O dzz
# 126 -2.243281 5 C s 68 1.858764 3 C s
#
# Vector 230 Occ=0.000000D+00 E= 3.009412D+00
# MO Center= -6.9D-01, 7.6D-02, -1.3D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.763377 2 O s 68 -2.418221 3 C s
# 10 -2.285695 1 C s 341 1.812149 14 H s
# 213 1.627432 8 C s 242 -1.535886 9 F s
# 84 1.488646 3 C dxz 144 1.445516 5 C dyz
# 101 1.400707 4 O s 130 -1.399092 5 C s
#
# Vector 231 Occ=0.000000D+00 E= 3.033884D+00
# MO Center= 1.3D-01, 5.7D-02, 8.8D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -2.697551 8 C s 39 2.637119 2 O s
# 126 -2.154888 5 C s 72 2.002474 3 C s
# 10 1.964217 1 C s 101 -1.768903 4 O s
# 130 1.580435 5 C s 228 -1.579573 8 C dxy
# 141 -1.561621 5 C dxy 321 1.530890 12 H s
#
# Vector 232 Occ=0.000000D+00 E= 3.062530D+00
# MO Center= -2.4D-02, -1.1D-01, 2.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.140035 3 C s 39 -3.627516 2 O s
# 68 3.373111 3 C s 10 3.128307 1 C s
# 217 -2.923587 8 C s 130 -2.325356 5 C s
# 43 -1.608521 2 O s 304 1.531580 11 O s
# 229 1.505916 8 C dxz 321 -1.495261 12 H s
#
# Vector 233 Occ=0.000000D+00 E= 3.121252D+00
# MO Center= -2.3D+00, -6.2D-01, -4.0D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 4.607898 14 H s 331 3.804447 13 H s
# 43 3.699406 2 O s 126 3.421982 5 C s
# 72 -3.330955 3 C s 6 -3.238041 1 C s
# 10 -3.048849 1 C s 68 -3.056526 3 C s
# 217 2.889201 8 C s 40 -2.331464 2 O px
#
# Vector 234 Occ=0.000000D+00 E= 3.137004D+00
# MO Center= -3.0D+00, -8.4D-01, -2.1D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.589103 13 H s 72 -1.601147 3 C s
# 68 -1.428135 3 C s 43 1.332510 2 O s
# 341 -1.236642 14 H s 97 -1.165653 4 O s
# 10 -1.112628 1 C s 25 0.996421 1 C dxy
# 213 0.978475 8 C s 13 0.916775 1 C pz
#
# Vector 235 Occ=0.000000D+00 E= 3.172823D+00
# MO Center= -1.5D+00, 4.1D-02, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.381492 4 O s 126 -3.070653 5 C s
# 130 2.847448 5 C s 101 -2.810730 4 O s
# 217 -2.486325 8 C s 72 2.408658 3 C s
# 300 2.208609 11 O s 111 -2.059504 4 O dxx
# 116 -1.949738 4 O dzz 114 -1.861872 4 O dyy
#
# Vector 236 Occ=0.000000D+00 E= 3.205345D+00
# MO Center= -8.9D-01, -5.9D-01, -4.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.528522 11 O s 213 -4.261058 8 C s
# 130 3.225899 5 C s 126 2.432388 5 C s
# 72 -2.321185 3 C s 304 -2.215410 11 O s
# 155 1.705885 6 F s 10 -1.688286 1 C s
# 184 1.595178 7 F s 73 -1.585349 3 C px
#
# Vector 237 Occ=0.000000D+00 E= 3.256061D+00
# MO Center= -1.6D+00, -1.2D-02, 6.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.948170 4 O s 130 4.565597 5 C s
# 217 -4.525725 8 C s 126 -2.776393 5 C s
# 304 1.778988 11 O s 116 -1.767358 4 O dzz
# 111 -1.668476 4 O dxx 114 -1.662600 4 O dyy
# 101 -1.652405 4 O s 300 -1.599615 11 O s
#
# Vector 238 Occ=0.000000D+00 E= 3.302200D+00
# MO Center= -3.6D-01, -9.4D-01, 2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.700502 11 O s 68 4.020251 3 C s
# 217 3.981920 8 C s 304 -3.948738 11 O s
# 97 -3.824581 4 O s 126 -3.628351 5 C s
# 314 -2.067382 11 O dxx 317 -1.967827 11 O dyy
# 319 -1.916245 11 O dzz 130 -1.632424 5 C s
#
# Vector 239 Occ=0.000000D+00 E= 3.318610D+00
# MO Center= -1.2D+00, -1.9D-01, -2.7D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 1.789529 4 O s 321 1.777319 12 H s
# 126 1.656755 5 C s 6 -1.584690 1 C s
# 27 -1.332521 1 C dyy 331 1.227212 13 H s
# 242 -1.158128 9 F s 84 -1.017664 3 C dxz
# 341 0.996904 14 H s 29 -0.978486 1 C dzz
#
# Vector 240 Occ=0.000000D+00 E= 3.351967D+00
# MO Center= -7.0D-01, -1.6D-01, -2.4D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -4.431275 5 C s 72 4.346509 3 C s
# 213 -3.681182 8 C s 300 2.864013 11 O s
# 68 2.726764 3 C s 39 -2.466704 2 O s
# 155 2.464050 6 F s 184 2.101330 7 F s
# 10 2.038742 1 C s 302 1.473759 11 O py
#
# Vector 241 Occ=0.000000D+00 E= 3.355730D+00
# MO Center= -9.7D-01, -1.5D-01, -7.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.427261 8 C s 72 -2.156166 3 C s
# 126 -1.693023 5 C s 68 1.643677 3 C s
# 304 -1.428298 11 O s 6 -1.397533 1 C s
# 321 1.382080 12 H s 27 -1.245595 1 C dyy
# 300 1.241537 11 O s 73 -1.227249 3 C px
#
# Vector 242 Occ=0.000000D+00 E= 3.406078D+00
# MO Center= -9.6D-01, -3.5D-01, -6.1D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.170822 1 C s 39 -4.026558 2 O s
# 300 -3.146224 11 O s 72 -3.059300 3 C s
# 6 -2.406805 1 C s 128 2.372266 5 C py
# 213 2.251409 8 C s 14 2.151614 1 C s
# 11 2.068792 1 C px 29 -1.806433 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.449600D+00
# MO Center= 3.8D-01, 4.5D-02, 1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.520545 11 O s 39 2.083987 2 O s
# 215 1.505069 8 C py 97 -1.364980 4 O s
# 143 -1.202827 5 C dyy 213 -1.105880 8 C s
# 228 -1.051335 8 C dxy 229 1.006372 8 C dxz
# 130 0.997799 5 C s 231 0.994553 8 C dyz
#
# Vector 244 Occ=0.000000D+00 E= 3.458526D+00
# MO Center= -1.5D+00, -5.9D-01, -6.4D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.428258 11 O s 214 1.614110 8 C px
# 28 1.514926 1 C dyz 130 -1.337593 5 C s
# 229 -1.338416 8 C dxz 217 1.293642 8 C s
# 14 1.187953 1 C s 26 -1.177684 1 C dxz
# 13 -1.165368 1 C pz 341 1.090824 14 H s
#
# Vector 245 Occ=0.000000D+00 E= 3.470441D+00
# MO Center= -2.4D-01, -2.6D-01, 1.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.679934 3 C s 130 3.416116 5 C s
# 10 -3.206379 1 C s 14 -2.078256 1 C s
# 213 -2.035592 8 C s 229 -1.946007 8 C dxz
# 300 -1.951003 11 O s 128 -1.934813 5 C py
# 216 1.777241 8 C pz 44 -1.567204 2 O px
#
# Vector 246 Occ=0.000000D+00 E= 3.503052D+00
# MO Center= 1.7D-01, -2.1D-01, 1.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.175837 2 O s 231 2.595726 8 C dyz
# 10 -2.422061 1 C s 127 2.205852 5 C px
# 216 2.094270 8 C pz 130 -1.737039 5 C s
# 72 1.661408 3 C s 213 -1.417456 8 C s
# 11 -1.387545 1 C px 40 -1.263358 2 O px
#
# Vector 247 Occ=0.000000D+00 E= 3.523513D+00
# MO Center= -2.3D+00, -6.7D-01, -1.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.063112 2 O s 341 -2.932129 14 H s
# 9 2.703811 1 C pz 331 2.280112 13 H s
# 68 -2.248745 3 C s 126 2.015323 5 C s
# 13 1.855280 1 C pz 72 1.628154 3 C s
# 349 1.564549 14 H pz 8 -1.440927 1 C py
#
# Vector 248 Occ=0.000000D+00 E= 3.534395D+00
# MO Center= -1.2D+00, -5.5D-01, -5.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.533110 2 O s 213 -2.914120 8 C s
# 331 -2.925683 13 H s 10 -2.777458 1 C s
# 126 2.246208 5 C s 8 2.152602 1 C py
# 97 -1.937365 4 O s 11 -1.760840 1 C px
# 25 -1.581564 1 C dxy 129 1.450260 5 C pz
#
# Vector 249 Occ=0.000000D+00 E= 3.550625D+00
# MO Center= 6.3D-01, 8.1D-03, 1.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.253071 11 O s 213 -3.682858 8 C s
# 215 3.486981 8 C py 271 -3.140450 10 F s
# 39 -2.529398 2 O s 184 -2.529717 7 F s
# 68 2.438183 3 C s 232 2.321024 8 C dzz
# 302 2.018470 11 O py 216 1.788655 8 C pz
#
# Vector 250 Occ=0.000000D+00 E= 3.555438D+00
# MO Center= -2.5D-01, -2.1D-01, -2.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.326739 3 C s 300 -3.071002 11 O s
# 126 -2.656595 5 C s 127 1.829493 5 C px
# 129 1.805201 5 C pz 43 -1.739612 2 O s
# 144 -1.736963 5 C dyz 227 -1.696827 8 C dxx
# 341 1.665644 14 H s 10 1.583723 1 C s
#
# Vector 251 Occ=0.000000D+00 E= 3.594874D+00
# MO Center= 4.5D-01, -5.6D-02, 1.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.382510 5 C s 300 -2.144966 11 O s
# 127 -2.102976 5 C px 126 2.067635 5 C s
# 97 -1.981787 4 O s 228 -1.951817 8 C dxy
# 72 -1.934377 3 C s 142 -1.896212 5 C dxz
# 144 -1.733389 5 C dyz 230 1.456883 8 C dyy
#
# Vector 252 Occ=0.000000D+00 E= 3.614003D+00
# MO Center= -8.8D-01, -1.6D-02, -7.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.542775 4 O s 68 -3.036792 3 C s
# 217 -2.570552 8 C s 72 2.308651 3 C s
# 130 1.846995 5 C s 126 1.700427 5 C s
# 341 1.699371 14 H s 70 -1.567308 3 C py
# 39 -1.556500 2 O s 128 -1.505780 5 C py
#
# Vector 253 Occ=0.000000D+00 E= 3.640464D+00
# MO Center= -4.9D-01, -2.1D-02, -2.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.900111 8 C s 142 2.630462 5 C dxz
# 321 -2.105662 12 H s 72 -1.809928 3 C s
# 39 1.783462 2 O s 300 1.445708 11 O s
# 8 -1.413371 1 C py 68 1.354412 3 C s
# 130 -1.355021 5 C s 28 1.341473 1 C dyz
#
# Vector 254 Occ=0.000000D+00 E= 3.658685D+00
# MO Center= -1.1D+00, -1.2D-01, -1.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.830019 2 O s 130 -5.522699 5 C s
# 68 -5.364490 3 C s 126 2.897205 5 C s
# 127 -2.780374 5 C px 217 2.455996 8 C s
# 69 -2.254502 3 C px 43 2.069390 2 O s
# 213 2.079650 8 C s 73 1.969217 3 C px
#
# Vector 255 Occ=0.000000D+00 E= 3.677843D+00
# MO Center= -7.8D-01, 1.4D-01, -1.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -3.739976 2 O s 68 -3.562547 3 C s
# 10 3.519599 1 C s 72 -2.420012 3 C s
# 141 2.289456 5 C dxy 84 1.898337 3 C dxz
# 122 1.847304 5 C s 217 1.759207 8 C s
# 85 1.704289 3 C dyy 64 1.583499 3 C s
#
# Vector 256 Occ=0.000000D+00 E= 3.693009D+00
# MO Center= -5.0D-03, -6.0D-03, -1.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.590590 5 C s 213 -3.728895 8 C s
# 242 -3.461251 9 F s 127 3.400930 5 C px
# 68 3.055427 3 C s 300 2.874539 11 O s
# 140 -2.800362 5 C dxx 214 2.767120 8 C px
# 69 2.737176 3 C px 217 -2.117829 8 C s
#
# Vector 257 Occ=0.000000D+00 E= 3.735749D+00
# MO Center= -1.0D+00, -8.6D-02, -2.6D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.298899 3 C s 10 3.251270 1 C s
# 72 -2.949131 3 C s 321 -2.249078 12 H s
# 141 -2.097890 5 C dxy 217 1.740531 8 C s
# 83 -1.697817 3 C dxy 142 -1.704512 5 C dxz
# 73 -1.563703 3 C px 101 1.353408 4 O s
#
# Vector 258 Occ=0.000000D+00 E= 3.778264D+00
# MO Center= -2.6D+00, -7.6D-01, -2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.820018 4 O s 213 -1.638682 8 C s
# 39 -1.608992 2 O s 14 1.428271 1 C s
# 68 -1.331446 3 C s 70 -1.275166 3 C py
# 86 -1.279984 3 C dyz 71 -1.151522 3 C pz
# 40 -1.101837 2 O px 142 -1.048946 5 C dxz
#
# Vector 259 Occ=0.000000D+00 E= 3.793933D+00
# MO Center= -1.9D+00, -5.0D-01, -2.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.459594 4 O s 39 5.063674 2 O s
# 72 4.607106 3 C s 83 -2.520574 3 C dxy
# 71 2.406107 3 C pz 70 2.182536 3 C py
# 217 -1.994427 8 C s 130 -1.928126 5 C s
# 68 -1.739425 3 C s 69 -1.608468 3 C px
#
# Vector 260 Occ=0.000000D+00 E= 3.838329D+00
# MO Center= 1.4D+00, -1.5D+00, 5.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.056358 5 C s 72 -4.323159 3 C s
# 242 1.870129 9 F s 68 -1.795166 3 C s
# 300 -1.722721 11 O s 126 1.671567 5 C s
# 155 1.612795 6 F s 129 1.431862 5 C pz
# 131 -1.328145 5 C px 213 1.281932 8 C s
#
# Vector 261 Occ=0.000000D+00 E= 3.849782D+00
# MO Center= -1.2D+00, -3.2D-01, -9.3D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.630239 3 C s 130 -5.601166 5 C s
# 213 -4.752573 8 C s 73 3.049603 3 C px
# 97 3.061497 4 O s 69 1.834502 3 C px
# 209 1.832960 8 C s 217 -1.804573 8 C s
# 86 -1.548619 3 C dyz 144 1.355719 5 C dyz
#
# Vector 262 Occ=0.000000D+00 E= 3.933010D+00
# MO Center= -1.9D+00, -5.3D-01, -5.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.054266 3 C s 242 -2.053676 9 F s
# 217 -1.832706 8 C s 141 -1.625514 5 C dxy
# 83 -1.370990 3 C dxy 300 1.320279 11 O s
# 10 1.216681 1 C s 86 1.167807 3 C dyz
# 97 -1.151661 4 O s 142 -1.025983 5 C dxz
#
# Vector 263 Occ=0.000000D+00 E= 3.935554D+00
# MO Center= -1.3D+00, -5.6D-01, 1.2D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 -2.065302 9 F s 126 1.884452 5 C s
# 300 1.757464 11 O s 141 -1.716735 5 C dxy
# 68 1.662032 3 C s 86 1.279649 3 C dyz
# 271 -1.236259 10 F s 83 -1.208116 3 C dxy
# 211 1.054316 8 C py 97 -0.964561 4 O s
#
# Vector 264 Occ=0.000000D+00 E= 3.960059D+00
# MO Center= -2.0D-01, -2.5D-01, 2.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.632726 5 C s 39 3.954232 2 O s
# 97 -3.646608 4 O s 68 -3.102714 3 C s
# 130 2.999999 5 C s 271 -2.554650 10 F s
# 71 2.453497 3 C pz 70 2.435739 3 C py
# 217 -2.110092 8 C s 155 -2.027755 6 F s
#
# Vector 265 Occ=0.000000D+00 E= 4.022388D+00
# MO Center= 1.2D+00, -1.4D+00, 4.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.491945 6 F s 214 -1.966416 8 C px
# 126 -1.880559 5 C s 216 -1.512845 8 C pz
# 68 -1.253888 3 C s 271 1.225825 10 F s
# 304 -1.181003 11 O s 130 1.132480 5 C s
# 229 1.057647 8 C dxz 300 1.034605 11 O s
#
# Vector 266 Occ=0.000000D+00 E= 4.052554D+00
# MO Center= 6.1D-01, -2.1D-01, 4.2D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 6.060981 9 F s 271 -5.534797 10 F s
# 126 -2.160271 5 C s 68 1.875662 3 C s
# 214 -1.782636 8 C px 243 -1.583985 9 F px
# 259 -1.513434 9 F dyy 261 -1.494513 9 F dzz
# 274 1.424594 10 F pz 285 1.418212 10 F dxx
#
# Vector 267 Occ=0.000000D+00 E= 4.056665D+00
# MO Center= -1.7D+00, -6.0D-01, -1.7D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.252724 3 C s 242 -3.291273 9 F s
# 271 2.627349 10 F s 130 -2.063783 5 C s
# 83 1.780108 3 C dxy 39 -1.756865 2 O s
# 184 -1.575965 7 F s 97 1.560406 4 O s
# 126 -1.469557 5 C s 70 -1.290490 3 C py
#
# Vector 268 Occ=0.000000D+00 E= 4.095230D+00
# MO Center= -3.1D+00, -1.4D+00, -3.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.168682 5 C s 217 -1.116330 8 C s
# 12 1.109378 1 C py 68 -0.966226 3 C s
# 213 0.819443 8 C s 155 0.809409 6 F s
# 348 -0.685616 14 H py 130 0.674224 5 C s
# 26 0.639648 1 C dxz 345 0.633992 14 H py
#
# Vector 269 Occ=0.000000D+00 E= 4.100812D+00
# MO Center= -3.2D+00, -7.4D-01, -1.3D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.456615 5 C s 10 1.341297 1 C s
# 130 1.171981 5 C s 13 -1.154503 1 C pz
# 44 1.141018 2 O px 72 -1.139474 3 C s
# 68 -0.972255 3 C s 39 -0.925354 2 O s
# 73 -0.854078 3 C px 339 0.850427 13 H pz
#
# Vector 270 Occ=0.000000D+00 E= 4.131536D+00
# MO Center= 2.2D-01, 1.5D-01, -2.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.823091 6 F s 184 -5.450460 7 F s
# 271 -2.595351 10 F s 72 2.430937 3 C s
# 10 2.335128 1 C s 242 -2.075532 9 F s
# 128 2.010497 5 C py 213 1.982950 8 C s
# 130 -1.767242 5 C s 158 1.648443 6 F pz
#
# Vector 271 Occ=0.000000D+00 E= 4.170430D+00
# MO Center= 8.1D-01, -4.9D-02, 1.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.181915 5 C s 217 -6.215541 8 C s
# 184 5.133941 7 F s 126 -4.276889 5 C s
# 242 -3.779949 9 F s 72 -3.086110 3 C s
# 271 -2.699249 10 F s 213 2.405295 8 C s
# 73 -2.027335 3 C px 68 1.974512 3 C s
#
# Vector 272 Occ=0.000000D+00 E= 4.184065D+00
# MO Center= -1.5D+00, -8.0D-01, 7.0D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.468366 7 F s 213 -3.094394 8 C s
# 271 2.792496 10 F s 217 2.161712 8 C s
# 242 2.030938 9 F s 39 -1.913615 2 O s
# 68 1.860224 3 C s 43 -1.707486 2 O s
# 10 1.642500 1 C s 128 -1.413188 5 C py
#
# Vector 273 Occ=0.000000D+00 E= 4.212329D+00
# MO Center= 8.0D-01, -1.1D+00, 5.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.904420 5 C s 72 -3.721191 3 C s
# 271 -3.018697 10 F s 184 2.978834 7 F s
# 217 -2.933063 8 C s 352 2.484779 15 H s
# 213 2.314773 8 C s 126 -2.098456 5 C s
# 300 -1.968085 11 O s 242 -1.899565 9 F s
#
# Vector 274 Occ=0.000000D+00 E= 4.253031D+00
# MO Center= 7.0D-01, 2.4D-01, -3.5D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.767973 5 C s 126 -7.453956 5 C s
# 155 6.506037 6 F s 184 4.480362 7 F s
# 271 3.741583 10 F s 217 -3.166827 8 C s
# 72 -2.922905 3 C s 242 2.733462 9 F s
# 68 2.590525 3 C s 213 -2.065764 8 C s
#
# Vector 275 Occ=0.000000D+00 E= 4.292605D+00
# MO Center= 1.0D+00, 5.9D-02, 5.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.440112 3 C s 271 -2.478595 10 F s
# 126 1.969660 5 C s 217 -1.881716 8 C s
# 275 1.848345 10 F s 130 -1.615329 5 C s
# 155 -1.554036 6 F s 68 -1.292082 3 C s
# 290 1.277978 10 F dzz 242 1.202227 9 F s
#
# Vector 276 Occ=0.000000D+00 E= 4.375399D+00
# MO Center= 6.0D-02, 8.1D-01, -3.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.403867 5 C s 184 3.366945 7 F s
# 68 -3.298856 3 C s 72 -2.714236 3 C s
# 213 2.280147 8 C s 188 -2.020961 7 F s
# 39 1.726482 2 O s 217 -1.601540 8 C s
# 201 -1.560097 7 F dyy 123 1.513585 5 C px
#
# Vector 277 Occ=0.000000D+00 E= 4.403192D+00
# MO Center= 5.7D-01, 6.6D-02, -9.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.810866 5 C s 72 -5.110853 3 C s
# 68 -4.552881 3 C s 217 -4.569996 8 C s
# 155 4.334480 6 F s 159 -3.792028 6 F s
# 126 3.281113 5 C s 174 -1.779744 6 F dzz
# 132 -1.567419 5 C py 125 -1.457589 5 C pz
#
# Vector 278 Occ=0.000000D+00 E= 4.423920D+00
# MO Center= 8.3D-01, 3.6D-01, 1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.732689 5 C s 217 -6.306780 8 C s
# 213 -4.064260 8 C s 126 3.983737 5 C s
# 184 2.416150 7 F s 72 -2.138177 3 C s
# 155 -1.864173 6 F s 188 -1.793240 7 F s
# 133 1.719676 5 C pz 275 1.696211 10 F s
#
# Vector 279 Occ=0.000000D+00 E= 4.474143D+00
# MO Center= -2.8D+00, -9.3D-01, -3.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.501865 1 C s 97 2.878873 4 O s
# 130 -2.841987 5 C s 6 -2.715812 1 C s
# 72 2.575818 3 C s 29 -1.997423 1 C dzz
# 14 -1.861100 1 C s 27 -1.869051 1 C dyy
# 43 -1.787528 2 O s 44 1.500158 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.014091D+00
# MO Center= -3.0D+00, -8.1D-01, -1.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.016408 1 C pz 341 -0.891650 14 H s
# 8 -0.883937 1 C py 331 0.852101 13 H s
# 346 0.823238 14 H pz 72 -0.738141 3 C s
# 19 0.726638 1 C dxy 23 0.674898 1 C dzz
# 335 -0.669262 13 H py 342 0.550164 14 H s
#
# Vector 281 Occ=0.000000D+00 E= 5.020247D+00
# MO Center= -1.8D+00, -6.2D-01, -3.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.913288 5 C s 126 1.262017 5 C s
# 217 -1.100914 8 C s 38 1.060146 2 O pz
# 42 -0.921760 2 O pz 34 -0.826887 2 O pz
# 37 -0.789767 2 O py 33 0.622922 2 O py
# 304 0.617594 11 O s 213 -0.580975 8 C s
#
# Vector 282 Occ=0.000000D+00 E= 5.047403D+00
# MO Center= -3.0D+00, -9.7D-01, -4.5D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.947716 3 C s 130 -2.670109 5 C s
# 73 1.609049 3 C px 131 1.229574 5 C px
# 321 -1.168349 12 H s 8 -1.135660 1 C py
# 22 1.054269 1 C dyz 217 -0.936698 8 C s
# 9 -0.885084 1 C pz 19 0.864266 1 C dxy
#
# Vector 283 Occ=0.000000D+00 E= 5.071630D+00
# MO Center= -1.9D+00, 6.0D-01, 4.6D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.412326 5 C s 72 -1.705985 3 C s
# 126 1.441573 5 C s 73 -1.140215 3 C px
# 96 1.135721 4 O pz 92 -0.895590 4 O pz
# 95 -0.783431 4 O py 155 -0.763366 6 F s
# 100 -0.705164 4 O pz 300 0.643792 11 O s
#
# Vector 284 Occ=0.000000D+00 E= 5.095805D+00
# MO Center= 9.0D-01, -1.5D+00, 4.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.817627 3 C s 130 -2.695798 5 C s
# 126 1.952335 5 C s 131 1.686097 5 C px
# 217 -1.641970 8 C s 214 1.532900 8 C px
# 299 -1.505748 11 O pz 73 1.476369 3 C px
# 128 -1.424694 5 C py 155 -1.308681 6 F s
#
# Vector 285 Occ=0.000000D+00 E= 5.314046D+00
# MO Center= -1.7D+00, 8.2D-01, 5.0D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.338455 3 C s 130 -5.882261 5 C s
# 73 3.770488 3 C px 69 -2.148261 3 C px
# 39 -2.051724 2 O s 131 1.956824 5 C px
# 217 -1.888436 8 C s 126 1.740047 5 C s
# 14 1.619992 1 C s 94 -1.397958 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.475178D+00
# MO Center= -1.8D+00, -6.3D-01, -5.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.450814 3 C s 130 2.744609 5 C s
# 43 -2.276423 2 O s 10 1.536990 1 C s
# 36 -1.248590 2 O px 128 1.247288 5 C py
# 73 -1.111331 3 C px 101 -1.003153 4 O s
# 126 -1.002806 5 C s 217 -0.985489 8 C s
#
# Vector 287 Occ=0.000000D+00 E= 5.561181D+00
# MO Center= 1.1D+00, -1.3D+00, 5.6D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.260064 8 C s 126 -1.839786 5 C s
# 217 1.728928 8 C s 209 -1.633923 8 C s
# 68 -1.556138 3 C s 230 -1.317690 8 C dyy
# 297 1.251042 11 O px 298 1.217096 11 O py
# 211 1.196007 8 C py 128 1.174279 5 C py
#
# Vector 288 Occ=0.000000D+00 E= 5.810258D+00
# MO Center= -1.5D+00, -3.2D-01, -4.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.462118 3 C s 130 2.744310 5 C s
# 72 -2.385731 3 C s 213 -2.080668 8 C s
# 64 -2.010795 3 C s 85 -1.340390 3 C dyy
# 37 1.249749 2 O py 36 1.128205 2 O px
# 86 -1.060490 3 C dyz 73 -1.042771 3 C px
#
# Vector 289 Occ=0.000000D+00 E= 5.947587D+00
# MO Center= 1.1D+00, -1.5D+00, 5.8D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -1.776791 8 C s 72 1.624428 3 C s
# 297 1.360880 11 O px 298 -1.342362 11 O py
# 97 -1.261453 4 O s 351 -1.252264 15 H s
# 39 1.138695 2 O s 213 -1.095776 8 C s
# 315 -1.004952 11 O dxy 70 0.930406 3 C py
#
# Vector 290 Occ=0.000000D+00 E= 6.271253D+00
# MO Center= -1.3D+00, 6.7D-01, 2.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.938177 3 C s 66 1.871133 3 C py
# 67 1.686614 3 C pz 95 1.402532 4 O py
# 96 1.357915 4 O pz 83 -1.232492 3 C dxy
# 84 -1.146808 3 C dxz 115 -1.152508 4 O dyz
# 87 0.971938 3 C dzz 94 -0.970076 4 O px
#
# Vector 291 Occ=0.000000D+00 E= 6.331868D+00
# MO Center= 2.0D+00, 9.3D-02, 3.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -4.172848 5 C s 72 3.901249 3 C s
# 131 1.324692 5 C px 240 -1.258887 9 F py
# 10 1.081522 1 C s 236 1.010375 9 F py
# 73 0.996829 3 C px 128 0.879538 5 C py
# 244 0.877676 9 F py 43 -0.846696 2 O s
#
# Vector 292 Occ=0.000000D+00 E= 6.347393D+00
# MO Center= 1.7D+00, 5.9D-01, 7.6D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.493388 5 C s 241 -1.175647 9 F pz
# 72 -1.137206 3 C s 73 -1.082615 3 C px
# 237 0.940052 9 F pz 245 0.828488 9 F pz
# 183 0.710655 7 F pz 131 -0.703648 5 C px
# 14 -0.648389 1 C s 179 -0.569977 7 F pz
#
# Vector 293 Occ=0.000000D+00 E= 6.364174D+00
# MO Center= 1.0D+00, 5.0D-01, 6.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.260642 3 C s 130 -1.526830 5 C s
# 217 -1.154676 8 C s 68 1.061132 3 C s
# 131 1.058257 5 C px 214 1.059906 8 C px
# 268 1.027282 10 F px 264 -0.817261 10 F px
# 272 -0.799358 10 F px 215 0.733042 8 C py
#
# Vector 294 Occ=0.000000D+00 E= 6.394499D+00
# MO Center= 1.3D+00, 7.4D-01, 7.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.628028 5 C s 217 -1.267406 8 C s
# 183 -0.983068 7 F pz 68 -0.968620 3 C s
# 130 0.837416 5 C s 241 -0.801926 9 F pz
# 159 -0.780606 6 F s 179 0.777491 7 F pz
# 213 -0.715489 8 C s 275 0.712667 10 F s
#
# Vector 295 Occ=0.000000D+00 E= 6.414969D+00
# MO Center= 5.6D-01, 7.8D-01, -8.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.253610 5 C s 72 -2.864780 3 C s
# 73 -1.538672 3 C px 159 -1.373960 6 F s
# 126 1.196919 5 C s 129 -1.158839 5 C pz
# 68 -0.956474 3 C s 133 0.956077 5 C pz
# 131 -0.891855 5 C px 153 0.844697 6 F py
#
# Vector 296 Occ=0.000000D+00 E= 6.425224D+00
# MO Center= 8.0D-01, 1.2D-01, -7.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 128 1.146448 5 C py 72 1.084450 3 C s
# 300 1.028911 11 O s 153 1.001312 6 F py
# 130 -0.920877 5 C s 188 -0.917912 7 F s
# 43 -0.866105 2 O s 149 -0.782734 6 F py
# 215 0.765203 8 C py 275 -0.760391 10 F s
#
# Vector 297 Occ=0.000000D+00 E= 6.451827D+00
# MO Center= 1.1D+00, 6.5D-01, 8.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.953340 6 F s 268 -0.946414 10 F px
# 214 -0.872080 8 C px 129 0.784362 5 C pz
# 271 -0.779207 10 F s 72 0.759743 3 C s
# 97 -0.736333 4 O s 131 0.736182 5 C px
# 272 0.738600 10 F px 264 0.730858 10 F px
#
# Vector 298 Occ=0.000000D+00 E= 6.488975D+00
# MO Center= 9.1D-01, 5.4D-01, -6.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 127 1.354937 5 C px 213 1.342364 8 C s
# 68 1.172888 3 C s 152 1.087131 6 F px
# 131 -1.071644 5 C px 246 -1.024955 9 F s
# 69 0.948890 3 C px 184 -0.922593 7 F s
# 156 -0.872324 6 F px 181 0.848124 7 F px
#
# Vector 299 Occ=0.000000D+00 E= 6.596670D+00
# MO Center= 1.8D+00, -1.2D-02, 6.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.194225 8 C s 217 3.252331 8 C s
# 72 -2.599449 3 C s 239 -1.232531 9 F px
# 209 -1.152584 8 C s 304 -1.065228 11 O s
# 131 -1.052022 5 C px 126 0.996821 5 C s
# 246 -0.962551 9 F s 243 0.932264 9 F px
#
# Vector 300 Occ=0.000000D+00 E= 6.614279D+00
# MO Center= 5.6D-01, 7.8D-01, -8.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.458868 5 C s 126 5.094113 5 C s
# 72 -4.642637 3 C s 68 -2.949219 3 C s
# 73 -1.767699 3 C px 217 -1.631108 8 C s
# 69 -1.492691 3 C px 159 -1.387204 6 F s
# 188 -1.339131 7 F s 122 -1.321856 5 C s
#
# Vector 301 Occ=0.000000D+00 E= 6.733886D+00
# MO Center= 9.6D-01, 1.5D-01, 8.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.447103 5 C s 270 -1.097270 10 F pz
# 68 -1.047792 3 C s 130 -0.944311 5 C s
# 43 0.923794 2 O s 217 0.894633 8 C s
# 239 0.828314 9 F px 266 0.810757 10 F pz
# 216 0.745943 8 C pz 300 0.661619 11 O s
#
# Vector 302 Occ=0.000000D+00 E= 6.767906D+00
# MO Center= -9.4D-01, 4.3D-01, 3.5D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.332592 8 C s 107 -0.926097 4 O dxz
# 68 -0.773343 3 C s 126 -0.729138 5 C s
# 130 -0.671805 5 C s 217 0.578484 8 C s
# 109 -0.563762 4 O dyz 108 0.522695 4 O dyy
# 275 -0.492417 10 F s 113 0.469339 4 O dxz
#
# Vector 303 Occ=0.000000D+00 E= 6.805061D+00
# MO Center= 1.3D-02, 7.5D-01, -4.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.186376 5 C s 182 -0.993424 7 F py
# 154 -0.917704 6 F pz 178 0.724492 7 F py
# 107 0.707920 4 O dxz 150 0.678420 6 F pz
# 106 -0.669094 4 O dxy 132 0.550526 5 C py
# 186 0.502515 7 F py 124 -0.481146 5 C py
#
# Vector 304 Occ=0.000000D+00 E= 6.886158D+00
# MO Center= -1.2D+00, 4.3D-01, 4.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.881117 1 C s 126 1.407369 5 C s
# 106 1.242500 4 O dxy 43 -1.093203 2 O s
# 39 -0.941746 2 O s 112 -0.831624 4 O dxy
# 109 0.778992 4 O dyz 70 -0.714426 3 C py
# 83 0.696841 3 C dxy 51 -0.588699 2 O dyz
#
# Vector 305 Occ=0.000000D+00 E= 6.910407D+00
# MO Center= -7.5D-01, -3.6D-01, 2.3D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.034492 1 C s 43 -0.963444 2 O s
# 128 0.926821 5 C py 310 -0.923811 11 O dxz
# 130 0.918717 5 C s 68 0.886036 3 C s
# 70 -0.866165 3 C py 49 0.814727 2 O dxz
# 184 -0.806789 7 F s 39 -0.706060 2 O s
#
# Vector 306 Occ=0.000000D+00 E= 6.975321D+00
# MO Center= -1.9D-01, -8.1D-01, 1.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.049284 5 C s 213 -2.488234 8 C s
# 128 -1.262342 5 C py 310 1.158313 11 O dxz
# 217 -0.907365 8 C s 155 -0.895780 6 F s
# 122 -0.822596 5 C s 316 -0.806287 11 O dxz
# 49 0.736413 2 O dxz 68 -0.715394 3 C s
#
# Vector 307 Occ=0.000000D+00 E= 6.994076D+00
# MO Center= -1.5D+00, -3.6D-01, -3.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 0.830459 2 O dzz 50 -0.738973 2 O dyy
# 213 0.665874 8 C s 48 0.633870 2 O dxy
# 58 -0.618778 2 O dzz 130 0.604243 5 C s
# 56 0.493096 2 O dyy 108 0.435443 4 O dyy
# 54 -0.429905 2 O dxy 107 -0.421518 4 O dxz
#
# Vector 308 Occ=0.000000D+00 E= 7.048576D+00
# MO Center= 5.3D-02, -9.2D-01, 2.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.684294 2 O s 312 -1.300727 11 O dyz
# 126 1.253509 5 C s 130 -1.182533 5 C s
# 68 -0.989101 3 C s 318 0.991806 11 O dyz
# 155 -0.906777 6 F s 43 0.854746 2 O s
# 128 -0.779512 5 C py 49 0.737498 2 O dxz
#
# Vector 309 Occ=0.000000D+00 E= 7.071073D+00
# MO Center= -9.0D-01, -5.9D-01, -5.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.648975 2 O s 126 -1.548452 5 C s
# 68 -1.219388 3 C s 213 1.200941 8 C s
# 51 -1.194578 2 O dyz 83 -1.111644 3 C dxy
# 57 0.938990 2 O dyz 312 0.922841 11 O dyz
# 41 0.801203 2 O py 42 0.747258 2 O pz
#
# Vector 310 Occ=0.000000D+00 E= 7.118630D+00
# MO Center= 3.3D-01, -8.8D-01, 3.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.284084 5 C s 300 1.963231 11 O s
# 68 -1.255408 3 C s 301 1.064291 11 O px
# 351 -0.941957 15 H s 309 -0.886505 11 O dxy
# 213 0.801963 8 C s 230 -0.757612 8 C dyy
# 315 0.755469 11 O dxy 209 -0.730962 8 C s
#
# Vector 311 Occ=0.000000D+00 E= 7.146564D+00
# MO Center= -8.2D-01, -2.2D-01, 2.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.626968 5 C s 300 1.234955 11 O s
# 301 0.902612 11 O px 72 -0.881859 3 C s
# 128 -0.838506 5 C py 68 -0.789943 3 C s
# 351 -0.764461 15 H s 85 0.718122 3 C dyy
# 155 -0.719033 6 F s 309 -0.700372 11 O dxy
#
# Vector 312 Occ=0.000000D+00 E= 7.227259D+00
# MO Center= 3.4D-01, -9.4D-01, 5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.288754 11 O s 126 -3.482218 5 C s
# 97 2.311589 4 O s 68 1.794166 3 C s
# 215 1.729516 8 C py 130 1.628119 5 C s
# 217 -1.547827 8 C s 302 1.343606 11 O py
# 43 -0.983039 2 O s 69 0.920761 3 C px
#
# Vector 313 Occ=0.000000D+00 E= 7.270918D+00
# MO Center= -1.1D+00, 3.0D-01, 4.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.695409 4 O s 300 -2.588343 11 O s
# 130 -2.451127 5 C s 70 -2.087055 3 C py
# 72 1.946563 3 C s 71 -1.794228 3 C pz
# 43 -1.761842 2 O s 98 1.434180 4 O px
# 85 -1.298832 3 C dyy 39 -1.195533 2 O s
#
# Vector 314 Occ=0.000000D+00 E= 7.329391D+00
# MO Center= -1.6D+00, 4.2D-01, 2.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.121771 4 O s 39 2.951690 2 O s
# 82 -2.432444 3 C dxx 99 -1.733748 4 O py
# 64 -1.679063 3 C s 84 1.527993 3 C dxz
# 87 -1.509295 3 C dzz 126 -1.504666 5 C s
# 14 -1.413295 1 C s 115 1.405623 4 O dyz
#
# Vector 315 Occ=0.000000D+00 E= 7.445751D+00
# MO Center= -3.8D-01, -9.8D-01, 6.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 -1.419139 15 H s 86 -1.354911 3 C dyz
# 213 1.349155 8 C s 39 1.336839 2 O s
# 126 -1.301935 5 C s 302 -1.241404 11 O py
# 54 1.199140 2 O dxy 48 -1.079809 2 O dxy
# 304 -1.069383 11 O s 315 -0.891410 11 O dxy
#
# Vector 316 Occ=0.000000D+00 E= 7.447128D+00
# MO Center= -5.6D-01, -9.7D-01, -2.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.439500 3 C s 217 -2.231952 8 C s
# 68 1.454598 3 C s 126 -1.440552 5 C s
# 39 1.428616 2 O s 40 1.353177 2 O px
# 351 1.340639 15 H s 85 -1.298298 3 C dyy
# 86 -1.236234 3 C dyz 302 1.195673 11 O py
#
# Vector 317 Occ=0.000000D+00 E= 7.505315D+00
# MO Center= -1.4D+00, -7.7D-01, -5.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.782860 5 C s 126 1.717340 5 C s
# 6 1.410770 1 C s 217 1.299121 8 C s
# 40 1.279842 2 O px 83 -1.278988 3 C dxy
# 41 1.217992 2 O py 70 1.115825 3 C py
# 53 -1.104728 2 O dxx 57 1.043907 2 O dyz
#
# Vector 318 Occ=0.000000D+00 E= 8.700779D+00
# MO Center= 1.2D+00, -1.9D-01, 5.0D-01, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.600312 8 C s 209 4.646826 8 C s
# 126 -3.523510 5 C s 230 -3.420024 8 C dyy
# 232 -3.339463 8 C dzz 227 -3.317636 8 C dxx
# 224 -3.065800 8 C dyy 221 -3.022114 8 C dxx
# 226 -3.033419 8 C dzz 130 1.992172 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.746066D+00
# MO Center= 3.8D-01, 4.7D-01, -4.3D-01, r^2= 7.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 13.186482 5 C s 122 4.667882 5 C s
# 143 -3.484828 5 C dyy 140 -3.392245 5 C dxx
# 145 -3.408536 5 C dzz 134 -3.090878 5 C dxx
# 137 -3.072576 5 C dyy 139 -3.084313 5 C dzz
# 68 -2.309640 3 C s 118 -1.738834 5 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.789492D+00
# MO Center= -3.0D+00, -1.0D+00, -3.3D-01, r^2= 7.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.018459 1 C s 6 5.528702 1 C s
# 18 -3.201316 1 C dxx 21 -3.188331 1 C dyy
# 23 -3.193909 1 C dzz 27 -3.158444 1 C dyy
# 29 -3.149278 1 C dzz 24 -2.995379 1 C dxx
# 43 -2.140744 2 O s 2 -1.807973 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.839558D+00
# MO Center= -1.1D+00, 3.6D-01, -1.1D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.666564 3 C s 64 5.137766 3 C s
# 85 -3.084403 3 C dyy 87 -3.091382 3 C dzz
# 79 -3.023587 3 C dyy 81 -3.022001 3 C dzz
# 76 -2.998153 3 C dxx 82 -2.960699 3 C dxx
# 43 -1.792221 2 O s 60 -1.698812 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.024419D+00
# MO Center= 1.9D+00, 1.3D-01, 8.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.947590 3 C s 280 -0.897455 10 F dxy
# 254 0.789168 9 F dyz 255 -0.566543 9 F dzz
# 253 0.516181 9 F dyy 283 0.511426 10 F dyz
# 155 0.435435 6 F s 97 -0.430691 4 O s
# 286 0.429151 10 F dxy 279 0.390575 10 F dxx
#
# Vector 323 Occ=0.000000D+00 E= 9.042974D+00
# MO Center= 6.9D-01, 8.7D-01, -9.3D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.217511 6 F dxy 194 1.197833 7 F dxz
# 72 0.862644 3 C s 130 -0.797815 5 C s
# 300 0.641648 11 O s 215 0.618310 8 C py
# 170 -0.593831 6 F dxy 200 -0.581683 7 F dxz
# 193 0.474450 7 F dxy 271 -0.466191 10 F s
#
# Vector 324 Occ=0.000000D+00 E= 9.063695D+00
# MO Center= 1.6D+00, 4.2D-01, 4.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 1.102805 9 F dyz 68 -0.943053 3 C s
# 280 -0.725284 10 F dxy 64 -0.558264 3 C s
# 260 -0.549869 9 F dyz 304 0.436179 11 O s
# 197 -0.422703 7 F dzz 192 0.414799 7 F dxx
# 130 0.409262 5 C s 129 0.387779 5 C pz
#
# Vector 325 Occ=0.000000D+00 E= 9.102789D+00
# MO Center= 8.0D-01, 4.6D-01, -6.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.026277 3 C s 163 -0.649339 6 F dxx
# 64 0.631003 3 C s 97 -0.602901 4 O s
# 166 0.598329 6 F dyy 39 0.558605 2 O s
# 70 0.533495 3 C py 215 0.495344 8 C py
# 254 -0.476338 9 F dyz 130 0.452841 5 C s
#
# Vector 326 Occ=0.000000D+00 E= 9.146557D+00
# MO Center= 1.6D+00, 3.4D-01, 4.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.826096 5 C s 254 -1.065547 9 F dyz
# 130 0.970465 5 C s 280 -0.920650 10 F dxy
# 122 -0.719293 5 C s 251 -0.621831 9 F dxy
# 260 0.569085 9 F dyz 196 0.561500 7 F dyz
# 286 0.487959 10 F dxy 184 -0.471831 7 F s
#
# Vector 327 Occ=0.000000D+00 E= 9.152476D+00
# MO Center= 1.0D+00, 8.5D-01, -7.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.063692 8 C s 126 -1.724274 5 C s
# 130 0.922514 5 C s 122 0.906381 5 C s
# 194 0.850588 7 F dxz 280 0.794243 10 F dxy
# 209 -0.771304 8 C s 252 -0.548308 9 F dxz
# 197 -0.500564 7 F dzz 140 0.467128 5 C dxx
#
# Vector 328 Occ=0.000000D+00 E= 9.160986D+00
# MO Center= 1.5D+00, 1.6D-01, 4.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.272605 5 C s 126 1.001719 5 C s
# 281 0.832678 10 F dxz 68 0.789645 3 C s
# 188 -0.711739 7 F s 164 -0.668055 6 F dxy
# 217 -0.629341 8 C s 255 0.578704 9 F dzz
# 253 -0.575246 9 F dyy 230 -0.478219 8 C dyy
#
# Vector 329 Occ=0.000000D+00 E= 9.190315D+00
# MO Center= 6.9D-01, 7.3D-01, -9.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.091294 8 C s 68 -1.117031 3 C s
# 64 1.103125 3 C s 126 1.080771 5 C s
# 10 -1.029457 1 C s 217 -1.001332 8 C s
# 194 0.875519 7 F dxz 300 -0.875797 11 O s
# 209 -0.844405 8 C s 167 -0.829071 6 F dyz
#
# Vector 330 Occ=0.000000D+00 E= 9.193631D+00
# MO Center= 1.3D+00, 4.5D-01, 1.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 0.973732 8 C s 196 -0.784679 7 F dyz
# 281 -0.757886 10 F dxz 252 0.749206 9 F dxz
# 280 -0.747232 10 F dxy 216 -0.635499 8 C pz
# 164 -0.610552 6 F dxy 128 0.549097 5 C py
# 129 0.495688 5 C pz 246 -0.465711 9 F s
#
# Vector 331 Occ=0.000000D+00 E= 9.214385D+00
# MO Center= 1.1D+00, 5.4D-01, -1.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.902594 3 C s 196 0.903585 7 F dyz
# 130 0.800476 5 C s 252 0.790757 9 F dxz
# 128 -0.778223 5 C py 281 -0.777577 10 F dxz
# 126 -0.682940 5 C s 167 -0.619680 6 F dyz
# 129 -0.551892 5 C pz 202 -0.498593 7 F dyz
#
# Vector 332 Occ=0.000000D+00 E= 9.333467D+00
# MO Center= 1.1D+00, 3.5D-01, 1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 0.876022 6 F dxz 283 0.773447 10 F dyz
# 68 0.686455 3 C s 215 -0.620255 8 C py
# 127 0.569098 5 C px 171 -0.542702 6 F dxz
# 284 -0.495078 10 F dzz 164 0.484295 6 F dxy
# 193 -0.480736 7 F dxy 289 -0.479811 10 F dyz
#
# Vector 333 Occ=0.000000D+00 E= 9.404642D+00
# MO Center= 1.9D+00, 1.7D-01, -9.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 251 1.358731 9 F dxy 213 -1.135499 8 C s
# 126 -1.082575 5 C s 257 -0.897973 9 F dxy
# 165 -0.758387 6 F dxz 122 0.642255 5 C s
# 130 -0.633883 5 C s 300 0.631839 11 O s
# 228 -0.618476 8 C dxy 252 -0.552382 9 F dxz
#
# Vector 334 Occ=0.000000D+00 E= 9.429344D+00
# MO Center= 1.0D+00, 1.1D+00, 9.8D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 1.388695 7 F dxy 126 -1.226476 5 C s
# 72 -1.108333 3 C s 199 -0.940753 7 F dxy
# 97 -0.904463 4 O s 141 -0.824795 5 C dxy
# 130 0.750229 5 C s 231 -0.724592 8 C dyz
# 83 -0.652113 3 C dxy 251 -0.625256 9 F dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.523767D+00
# MO Center= 1.1D+00, 3.2D-01, 8.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.538215 3 C s 141 -1.171863 5 C dxy
# 97 -1.122254 4 O s 83 -1.067259 3 C dxy
# 39 1.046390 2 O s 165 1.014925 6 F dxz
# 142 -1.007756 5 C dxz 130 -0.991929 5 C s
# 126 0.848941 5 C s 283 -0.806081 10 F dyz
#
# Vector 336 Occ=0.000000D+00 E= 9.584909D+00
# MO Center= 8.3D-01, 7.8D-01, -7.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.880119 8 C s 126 -1.486427 5 C s
# 196 -1.271889 7 F dyz 144 1.148046 5 C dyz
# 202 0.960826 7 F dyz 142 0.738672 5 C dxz
# 230 -0.656686 8 C dyy 165 -0.644580 6 F dxz
# 97 0.616903 4 O s 140 0.590748 5 C dxx
#
# Vector 337 Occ=0.000000D+00 E= 9.627312D+00
# MO Center= 1.3D+00, 3.3D-01, 2.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.256711 5 C s 281 1.076705 10 F dxz
# 141 -0.958214 5 C dxy 229 -0.942468 8 C dxz
# 228 -0.921703 8 C dxy 287 -0.835640 10 F dxz
# 300 -0.734790 11 O s 122 -0.623065 5 C s
# 145 -0.619666 5 C dzz 251 0.606462 9 F dxy
#
# Vector 338 Occ=0.000000D+00 E= 9.788105D+00
# MO Center= 8.8D-01, 2.0D-01, 4.6D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.966867 8 C s 126 -2.562367 5 C s
# 130 2.269340 5 C s 271 2.105536 10 F s
# 155 -2.059304 6 F s 129 -1.451778 5 C pz
# 232 -1.271114 8 C dzz 145 1.256575 5 C dzz
# 216 -1.257912 8 C pz 274 -1.116680 10 F pz
#
# Vector 339 Occ=0.000000D+00 E= 9.819273D+00
# MO Center= 2.1D+00, 2.7D-01, 5.7D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.018233 9 F s 126 1.817201 5 C s
# 213 1.744865 8 C s 68 -1.624507 3 C s
# 214 -1.615890 8 C px 227 -1.605330 8 C dxx
# 243 -1.544228 9 F px 184 1.532294 7 F s
# 143 -1.005192 5 C dyy 210 -0.918514 8 C px
#
# Vector 340 Occ=0.000000D+00 E= 9.833306D+00
# MO Center= 1.0D+00, 7.9D-01, -8.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.291655 5 C s 184 2.257540 7 F s
# 213 -2.023486 8 C s 271 1.763840 10 F s
# 72 1.639732 3 C s 143 -1.632181 5 C dyy
# 130 -1.327240 5 C s 145 -1.273046 5 C dzz
# 128 -1.247838 5 C py 186 -1.203900 7 F py
#
# Vector 341 Occ=0.000000D+00 E= 9.837639D+00
# MO Center= 8.2D-01, 7.5D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.309796 8 C s 184 -2.250728 7 F s
# 155 2.229395 6 F s 128 1.913213 5 C py
# 126 -1.483928 5 C s 271 1.487995 10 F s
# 186 1.131542 7 F py 158 1.023651 6 F pz
# 232 -0.922591 8 C dzz 124 0.915478 5 C py
#
# Vector 342 Occ=0.000000D+00 E= 1.774082D+01
# MO Center= -1.1D+00, -2.6D-01, 1.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.770919 4 O s 35 4.729955 2 O s
# 39 4.216717 2 O s 97 3.760417 4 O s
# 296 3.730935 11 O s 130 3.366543 5 C s
# 217 -2.977046 8 C s 300 2.919567 11 O s
# 72 2.349271 3 C s 47 -2.062361 2 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.781011D+01
# MO Center= 3.3D-01, -1.3D+00, 3.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.615795 11 O s 300 5.979931 11 O s
# 217 4.403469 8 C s 35 -3.261616 2 O s
# 72 -2.991260 3 C s 304 -2.889890 11 O s
# 311 -2.902103 11 O dyy 313 -2.897802 11 O dzz
# 308 -2.881751 11 O dxx 39 -2.569971 2 O s
#
# Vector 344 Occ=0.000000D+00 E= 1.792644D+01
# MO Center= -1.7D+00, 2.5D-01, 9.1D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.758528 4 O s 39 -5.499995 2 O s
# 93 5.506036 4 O s 35 -4.898182 2 O s
# 105 -2.478319 4 O dxx 108 -2.478354 4 O dyy
# 110 -2.477365 4 O dzz 50 2.213544 2 O dyy
# 52 2.209089 2 O dzz 47 2.183292 2 O dxx
#
# Vector 345 Occ=0.000000D+00 E= 2.299247D+01
# MO Center= 1.9D+00, 9.8D-02, 6.7D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.276850 9 F s 267 -5.166279 10 F s
# 242 4.485312 9 F s 271 -3.638304 10 F s
# 250 -2.525025 9 F dxx 253 -2.512328 9 F dyy
# 255 -2.524069 9 F dzz 259 -2.121992 9 F dyy
# 256 -2.085793 9 F dxx 261 -2.094570 9 F dzz
#
# Vector 346 Occ=0.000000D+00 E= 2.317200D+01
# MO Center= 1.2D+00, 7.4D-01, -1.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.129325 7 F s 184 4.437641 7 F s
# 238 4.165774 9 F s 151 -3.639739 6 F s
# 267 3.418270 10 F s 242 3.250289 9 F s
# 155 -2.888755 6 F s 271 2.547362 10 F s
# 195 -2.123522 7 F dyy 192 -2.106625 7 F dxx
#
# Vector 347 Occ=0.000000D+00 E= 2.325199D+01
# MO Center= 1.2D+00, 5.7D-01, 4.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.684678 5 C s 267 -5.556947 10 F s
# 217 -4.330664 8 C s 271 -4.325815 10 F s
# 180 4.191467 7 F s 238 -3.443953 9 F s
# 184 3.375832 7 F s 151 -3.021920 6 F s
# 155 -2.821241 6 F s 242 -2.592087 9 F s
#
# Vector 348 Occ=0.000000D+00 E= 2.337555D+01
# MO Center= 6.4D-01, 6.2D-01, -1.2D+00, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.511624 5 C s 151 6.473833 6 F s
# 72 -5.535200 3 C s 155 5.413966 6 F s
# 217 -5.152618 8 C s 180 4.970765 7 F s
# 184 3.980279 7 F s 126 -3.432571 5 C s
# 163 -2.652209 6 F dxx 166 -2.644381 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.527620D+01
# MO Center= -3.0D+00, -9.7D-01, -3.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.272059 1 C s 6 4.855182 1 C s
# 2 -4.468975 1 C s 27 -3.317405 1 C dyy
# 29 -3.246459 1 C dzz 24 -3.140099 1 C dxx
# 18 -2.729587 1 C dxx 21 -2.733790 1 C dyy
# 23 -2.741786 1 C dzz 1 2.506188 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.559222D+01
# MO Center= 1.2D-01, 1.8D-01, -1.5D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.208411 5 C s 213 6.554406 8 C s
# 68 4.682948 3 C s 64 3.268613 3 C s
# 118 -2.792855 5 C s 209 2.803951 8 C s
# 122 2.766453 5 C s 205 -2.609917 8 C s
# 60 -2.511346 3 C s 140 -2.345012 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.606316D+01
# MO Center= -4.8D-01, 1.8D-01, 5.9D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.940296 3 C s 213 -7.627240 8 C s
# 64 3.834774 3 C s 60 -3.811907 3 C s
# 126 -3.256485 5 C s 82 -3.190146 3 C dxx
# 87 -3.027327 3 C dzz 85 -2.959701 3 C dyy
# 43 -2.440535 2 O s 81 -2.367722 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.641622D+01
# MO Center= 6.7D-01, 1.6D-01, -1.7D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.268031 5 C s 213 -10.925886 8 C s
# 68 -3.576728 3 C s 118 -3.470349 5 C s
# 143 -3.223443 5 C dyy 140 -3.186140 5 C dxx
# 145 -3.165366 5 C dzz 205 3.053139 8 C s
# 227 2.807627 8 C dxx 232 2.816440 8 C dzz
#
# Vector 353 Occ=0.000000D+00 E= 6.748967D+01
# MO Center= -9.2D-01, -1.1D-02, 4.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.960184 4 O s 93 3.916226 4 O s
# 130 3.695305 5 C s 300 3.337833 11 O s
# 89 -3.224408 4 O s 296 2.919921 11 O s
# 217 -2.841286 8 C s 39 2.528619 2 O s
# 292 -2.371604 11 O s 101 -2.298924 4 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.785263D+01
# MO Center= 1.7D-01, -1.0D+00, 4.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.913347 11 O s 217 5.205635 8 C s
# 296 4.402700 11 O s 292 -3.676516 11 O s
# 97 -3.613273 4 O s 72 -3.516789 3 C s
# 304 -3.087214 11 O s 291 2.276971 11 O s
# 314 -2.227049 11 O dxx 317 -2.196673 11 O dyy
#
# Vector 355 Occ=0.000000D+00 E= 6.819949D+01
# MO Center= -1.7D+00, -2.6D-01, -2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.916942 2 O s 97 -5.522012 4 O s
# 35 4.394508 2 O s 31 -3.744638 2 O s
# 93 -2.633839 4 O s 53 -2.415618 2 O dxx
# 89 2.331848 4 O s 30 2.309790 2 O s
# 58 -2.304195 2 O dzz 56 -2.285618 2 O dyy
#
# Vector 356 Occ=0.000000D+00 E= 8.514243D+01
# MO Center= 1.9D+00, 1.0D-01, 7.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.869479 9 F s 238 3.843717 9 F s
# 267 -3.225492 10 F s 271 -3.198044 10 F s
# 234 -3.136952 9 F s 263 2.631843 10 F s
# 233 2.057267 9 F s 72 1.941502 3 C s
# 262 -1.726127 10 F s 259 -1.639031 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.580123D+01
# MO Center= 1.2D+00, 6.8D-01, -1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.770537 7 F s 180 3.012679 7 F s
# 242 2.922108 9 F s 238 2.655414 9 F s
# 155 -2.638543 6 F s 176 -2.530764 7 F s
# 151 -2.363647 6 F s 271 2.304938 10 F s
# 267 2.207946 10 F s 234 -2.166742 9 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.605502D+01
# MO Center= 1.2D+00, 6.8D-01, 4.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.522314 5 C s 217 -4.549793 8 C s
# 271 -3.633263 10 F s 184 3.360085 7 F s
# 267 -3.346485 10 F s 180 2.968207 7 F s
# 263 2.707538 10 F s 176 -2.414686 7 F s
# 242 -2.329380 9 F s 155 -2.226898 6 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.649025D+01
# MO Center= 6.2D-01, 5.8D-01, -1.2D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.555355 5 C s 72 -5.219263 3 C s
# 155 4.990758 6 F s 217 -4.617185 8 C s
# 151 4.189951 6 F s 147 -3.435098 6 F s
# 184 3.411286 7 F s 126 -3.267910 5 C s
# 180 3.023160 7 F s 176 -2.456856 7 F s
#
#
# center of mass
# --------------
# x = 0.15854265 y = 0.08052007 z = 0.02071747
#
# moments of inertia (a.u.)
# ------------------
# 1074.665457925161 -108.667874068311 -195.070139901248
# -108.667874068311 2153.233354399582 0.728529889625
# -195.070139901248 0.728529889625 2183.835302550231
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.470697 -0.957457 -0.957457 1.444218
# 1 0 1 0 -1.264192 -0.740771 -0.740771 0.217351
# 1 0 0 1 -0.017343 -1.039623 -1.039623 2.061904
#
# 2 2 0 0 -38.335422 -454.013809 -454.013809 869.692196
# 2 1 1 0 0.202656 -32.665734 -32.665734 65.534124
# 2 1 0 1 3.300830 -50.119191 -50.119191 103.539213
# 2 0 2 0 -44.480963 -165.877480 -165.877480 287.273997
# 2 0 1 1 -2.983680 -0.899719 -0.899719 -1.184242
# 2 0 0 2 -47.031520 -150.691681 -150.691681 254.351842
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.775779 -1.903836 -0.619321 0.007093 0.004324 0.001256
# 2 O -3.184537 -1.413998 -1.243389 -0.003764 -0.002612 0.000248
# 3 C -2.180993 0.607977 -0.120655 0.001511 0.016211 0.010823
# 4 O -3.230562 2.006749 1.278005 0.008522 -0.014932 -0.013555
# 5 C 0.604232 0.896642 -0.836837 -0.009046 -0.002479 0.004202
# 6 F 1.053518 -0.036466 -3.167227 -0.000499 0.001774 0.004301
# 7 F 1.229948 3.360057 -0.853388 0.001711 -0.005951 -0.001239
# 8 C 2.397001 -0.444752 1.013962 -0.001805 0.020874 -0.003077
# 9 F 4.851374 -0.040440 0.325535 0.007096 0.000127 -0.000043
# 10 F 2.139092 0.554257 3.358293 0.000385 -0.000417 0.001504
# 11 O 1.861408 -3.003176 1.007037 -0.008975 -0.020766 -0.001296
# 12 H -6.351985 -3.468224 -1.817797 -0.001504 -0.000619 -0.000259
# 13 H -6.943466 -0.257172 -1.010442 -0.001038 -0.000248 -0.001323
# 14 H -5.947147 -2.442421 1.359009 -0.000399 -0.001822 0.000074
# 15 H 3.384181 -3.804284 1.606086 0.000709 0.006537 -0.001616
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.00 | 0.99 |
# ----------------------------------------
# | WALL | 0.01 | 1.00 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -780.14565672 -1.4D-02 0.02179 0.00424 0.08964 0.18263 26.1
#
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.43405 -0.00432
# 2 Stretch 1 12 1.08651 0.00104
# 3 Stretch 1 13 1.08810 0.00064
# 4 Stretch 1 14 1.08877 0.00058
# 5 Stretch 2 3 1.33412 0.00063
# 6 Stretch 3 4 1.18498 -0.02179
# 7 Stretch 3 5 1.52947 -0.01075
# 8 Stretch 5 6 1.34948 -0.00467
# 9 Stretch 5 7 1.34501 -0.00534
# 10 Stretch 5 8 1.53724 -0.00742
# 11 Stretch 8 9 1.36578 0.00678
# 12 Stretch 8 10 1.35540 0.00117
# 13 Stretch 8 11 1.38321 0.01563
# 14 Stretch 11 15 0.96413 -0.00281
# 15 Bend 1 2 3 115.02605 -0.00136
# 16 Bend 2 1 12 105.76203 0.00049
# 17 Bend 2 1 13 110.75966 0.00040
# 18 Bend 2 1 14 110.38848 0.00045
# 19 Bend 2 3 4 126.33915 -0.00106
# 20 Bend 2 3 5 110.69170 -0.00039
# 21 Bend 3 5 6 111.07986 -0.00012
# 22 Bend 3 5 7 109.61175 0.00157
# 23 Bend 3 5 8 112.99928 -0.00012
# 24 Bend 4 3 5 122.95998 0.00145
# 25 Bend 5 8 9 110.15717 0.00174
# 26 Bend 5 8 10 109.93135 0.00133
# 27 Bend 5 8 11 108.89403 -0.00266
# 28 Bend 6 5 7 107.77687 -0.00039
# 29 Bend 6 5 8 107.72960 -0.00009
# 30 Bend 7 5 8 107.44311 -0.00093
# 31 Bend 8 11 15 104.96574 -0.00580
# 32 Bend 9 8 10 106.18799 -0.00086
# 33 Bend 9 8 11 110.33288 0.00013
# 34 Bend 10 8 11 111.31839 0.00044
# 35 Bend 12 1 13 109.86282 -0.00092
# 36 Bend 12 1 14 109.78131 -0.00086
# 37 Bend 13 1 14 110.19586 0.00041
# 38 Torsion 1 2 3 4 -1.05918 0.00000
# 39 Torsion 1 2 3 5 177.85888 -0.00023
# 40 Torsion 2 3 5 6 29.81241 -0.00011
# 41 Torsion 2 3 5 7 148.80555 0.00034
# 42 Torsion 2 3 5 8 -91.39669 0.00018
# 43 Torsion 3 2 1 12 174.35547 -0.00018
# 44 Torsion 3 2 1 13 55.37256 0.00041
# 45 Torsion 3 2 1 14 -66.95508 -0.00068
# 46 Torsion 3 5 8 9 -177.79152 -0.00082
# 47 Torsion 3 5 8 10 -61.11136 -0.00005
# 48 Torsion 3 5 8 11 61.08654 -0.00038
# 49 Torsion 4 3 5 6 -151.22630 -0.00036
# 50 Torsion 4 3 5 7 -32.23315 0.00009
# 51 Torsion 4 3 5 8 87.56461 -0.00007
# 52 Torsion 5 8 11 15 157.54044 -0.00029
# 53 Torsion 6 5 8 9 59.12125 -0.00053
# 54 Torsion 6 5 8 10 175.80142 0.00024
# 55 Torsion 6 5 8 11 -62.00069 -0.00008
# 56 Torsion 7 5 8 9 -56.75574 0.00044
# 57 Torsion 7 5 8 10 59.92443 0.00121
# 58 Torsion 7 5 8 11 -177.87768 0.00088
# 59 Torsion 9 8 11 15 36.52606 -0.00082
# 60 Torsion 10 8 11 15 -81.10443 -0.00011
#
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 26.4
# Time prior to 1st pass: 26.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1454120142 -1.52D+03 7.48D-04 1.48D-02 27.1
# d= 0,ls=0.0,diis 2 -780.1473600286 -1.95D-03 1.02D-04 9.40D-04 28.0
# d= 0,ls=0.0,diis 3 -780.1472624348 9.76D-05 7.04D-05 2.05D-03 28.7
# d= 0,ls=0.0,diis 4 -780.1474302904 -1.68D-04 1.98D-05 1.58D-04 29.4
# d= 0,ls=0.0,diis 5 -780.1474439987 -1.37D-05 5.89D-06 1.07D-05 30.2
# d= 0,ls=0.0,diis 6 -780.1474449154 -9.17D-07 1.61D-06 8.40D-07 30.9
#
#
# Total DFT energy = -780.147444915353
# One electron energy = -2541.934337793225
# Coulomb energy = 1115.854443241474
# Exchange-Corr. energy = -90.880172395739
# Nuclear repulsion energy = 736.812622032137
#
# Numeric. integr. density = 87.999989941719
#
# Total iterative time = 4.5s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.473284D+01
# MO Center= 2.6D+00, -1.8D-03, 1.6D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548716 9 F s 234 0.466909 9 F s
# 242 0.026140 9 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.472641D+01
# MO Center= 5.6D-01, -3.1D-02, -1.7D+00, r^2= 2.3D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548492 6 F s 147 0.466579 6 F s
# 130 0.036121 5 C s 155 0.029407 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.472634D+01
# MO Center= 1.1D+00, 3.0D-01, 1.8D+00, r^2= 2.3D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548471 10 F s 263 0.466674 10 F s
# 271 0.026287 10 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.472535D+01
# MO Center= 6.4D-01, 1.8D+00, -4.4D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548738 7 F s 176 0.466807 7 F s
# 130 0.052544 5 C s 184 0.029120 7 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.921140D+01
# MO Center= -1.7D+00, -7.5D-01, -6.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552724 2 O s 31 0.463152 2 O s
# 39 0.041163 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.920353D+01
# MO Center= 1.0D+00, -1.6D+00, 5.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552708 11 O s 292 0.463198 11 O s
# 300 0.037665 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.915349D+01
# MO Center= -1.7D+00, 1.1D+00, 6.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552678 4 O s 89 0.463290 4 O s
# 97 0.043124 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043122D+01
# MO Center= 1.3D+00, -2.5D-01, 5.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565555 8 C s 205 0.453134 8 C s
# 213 0.095322 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.038984D+01
# MO Center= 3.3D-01, 4.6D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565479 5 C s 118 0.453031 5 C s
# 126 0.098104 5 C s 140 -0.025763 5 C dxx
# 143 -0.025511 5 C dyy 145 -0.025054 5 C dzz
#
# Vector 10 Occ=2.000000D+00 E=-1.034253D+01
# MO Center= -1.2D+00, 3.2D-01, -6.0D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565268 3 C s 60 0.452967 3 C s
# 68 0.084939 3 C s 64 0.026062 3 C s
# 82 -0.025181 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.025043D+01
# MO Center= -3.1D+00, -1.0D+00, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565232 1 C s 2 0.453157 1 C s
# 10 0.072308 1 C s 6 0.029151 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.315527D+00
# MO Center= 1.5D+00, 2.2D-01, 3.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.323060 9 F s 267 0.289943 10 F s
# 242 0.245712 9 F s 271 0.220781 10 F s
# 180 0.187842 7 F s 209 0.186603 8 C s
# 151 0.175290 6 F s 184 0.150564 7 F s
# 155 0.141862 6 F s 122 0.119782 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.290363D+00
# MO Center= 8.6D-01, 5.8D-01, -4.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.334216 6 F s 180 0.319439 7 F s
# 155 0.249052 6 F s 184 0.238163 7 F s
# 267 -0.199222 10 F s 238 -0.192511 9 F s
# 122 0.148382 5 C s 271 -0.141856 10 F s
# 242 -0.138842 9 F s 130 0.122206 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.241453D+00
# MO Center= 1.5D+00, 2.8D-01, 5.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 -0.371062 10 F s 238 0.359446 9 F s
# 271 -0.260213 10 F s 242 0.253527 9 F s
# 180 -0.204211 7 F s 151 0.178702 6 F s
# 184 -0.148142 7 F s 155 0.128571 6 F s
# 263 0.122852 10 F s 234 -0.118725 9 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.234947D+00
# MO Center= 8.1D-01, 6.5D-01, -5.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.367863 6 F s 180 -0.363016 7 F s
# 155 0.272681 6 F s 184 -0.265963 7 F s
# 267 0.207786 10 F s 238 -0.184279 9 F s
# 271 0.149197 10 F s 242 -0.131954 9 F s
# 147 -0.122138 6 F s 176 0.120421 7 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.146279D+00
# MO Center= -1.7D+00, -1.4D-01, -2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.417770 2 O s 93 0.242537 4 O s
# 39 0.228476 2 O s 64 0.226614 3 C s
# 97 0.156742 4 O s 31 -0.138368 2 O s
# 60 -0.095935 3 C s 30 -0.089660 2 O s
# 89 -0.082933 4 O s 6 0.073580 1 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.109913D+00
# MO Center= 1.2D+00, -1.3D+00, 6.0D-01, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.506684 11 O s 300 0.311578 11 O s
# 292 -0.170239 11 O s 209 0.126422 8 C s
# 238 -0.124824 9 F s 267 -0.116149 10 F s
# 291 -0.110368 11 O s 211 -0.097247 8 C py
# 242 -0.089390 9 F s 350 0.084991 15 H s
#
# Vector 18 Occ=2.000000D+00 E=-1.061355D+00
# MO Center= -1.6D+00, 4.0D-01, 1.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.421084 4 O s 35 -0.313963 2 O s
# 97 0.268359 4 O s 39 -0.193298 2 O s
# 89 -0.144073 4 O s 64 0.106126 3 C s
# 66 0.106178 3 C py 31 0.103789 2 O s
# 88 -0.093582 4 O s 62 0.088892 3 C py
#
# Vector 19 Occ=2.000000D+00 E=-8.162848D-01
# MO Center= 4.3D-02, -6.4D-04, -1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.348472 5 C s 72 0.245382 3 C s
# 209 0.225620 8 C s 130 -0.202780 5 C s
# 64 0.159995 3 C s 151 -0.142811 6 F s
# 6 -0.134583 1 C s 180 -0.133295 7 F s
# 155 -0.122058 6 F s 184 -0.117089 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.639864D-01
# MO Center= -1.3D+00, -6.0D-01, -1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.320760 1 C s 209 0.240947 8 C s
# 64 -0.171062 3 C s 36 -0.142627 2 O px
# 2 -0.115919 1 C s 10 0.113764 1 C s
# 72 0.107104 3 C s 217 -0.101813 8 C s
# 32 -0.096108 2 O px 37 -0.096322 2 O py
#
# Vector 21 Occ=2.000000D+00 E=-6.982605D-01
# MO Center= 2.2D-01, -7.3D-02, -7.3D-04, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.412642 5 C s 209 0.274119 8 C s
# 217 -0.245022 8 C s 122 -0.240432 5 C s
# 6 -0.184026 1 C s 298 0.116734 11 O py
# 239 -0.115155 9 F px 242 -0.108396 9 F s
# 238 -0.107701 9 F s 180 0.106757 7 F s
#
# Vector 22 Occ=2.000000D+00 E=-6.412753D-01
# MO Center= 7.8D-01, -2.6D-01, 9.6D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 298 0.172453 11 O py 130 0.149100 5 C s
# 239 0.146313 9 F px 182 0.142347 7 F py
# 211 -0.136148 8 C py 294 0.118670 11 O py
# 123 -0.116886 5 C px 243 0.115351 9 F px
# 186 0.113788 7 F py 302 0.114267 11 O py
#
# Vector 23 Occ=2.000000D+00 E=-6.336462D-01
# MO Center= 7.0D-01, 3.1D-03, 3.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 -0.159028 10 F pz 217 -0.154692 8 C s
# 212 0.151582 8 C pz 130 0.150044 5 C s
# 64 0.147090 3 C s 123 -0.136268 5 C px
# 241 0.133193 9 F pz 271 -0.126415 10 F s
# 274 -0.117503 10 F pz 210 0.115608 8 C px
#
# Vector 24 Occ=2.000000D+00 E=-6.111510D-01
# MO Center= 1.0D+00, -1.7D-02, -6.5D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 -0.168512 6 F pz 125 0.166654 5 C pz
# 270 -0.142469 10 F pz 211 0.140283 8 C py
# 158 -0.130133 6 F pz 210 -0.120884 8 C px
# 298 -0.119478 11 O py 150 -0.117071 6 F pz
# 239 0.113241 9 F px 155 0.111429 6 F s
#
# Vector 25 Occ=2.000000D+00 E=-6.005467D-01
# MO Center= -2.5D-02, -3.3D-02, 3.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.358569 5 C s 72 -0.303088 3 C s
# 64 0.160851 3 C s 239 -0.145864 9 F px
# 182 0.142604 7 F py 6 0.136413 1 C s
# 212 -0.125895 8 C pz 35 -0.124977 2 O s
# 73 -0.119670 3 C px 269 0.116846 10 F py
#
# Vector 26 Occ=2.000000D+00 E=-5.825848D-01
# MO Center= 1.5D-01, 7.1D-02, -1.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.158950 6 F pz 270 -0.148605 10 F pz
# 239 0.126274 9 F px 158 0.118857 6 F pz
# 37 0.111715 2 O py 150 0.109140 6 F pz
# 274 -0.107630 10 F pz 266 -0.102008 10 F pz
# 65 -0.100918 3 C px 212 0.099710 8 C pz
#
# Vector 27 Occ=2.000000D+00 E=-5.727360D-01
# MO Center= -2.4D-01, 3.4D-01, -5.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.229055 7 F py 186 0.172172 7 F py
# 124 -0.161446 5 C py 154 0.162198 6 F pz
# 178 0.157832 7 F py 130 0.151624 5 C s
# 37 -0.135455 2 O py 158 0.122538 6 F pz
# 150 0.112090 6 F pz 120 -0.107354 5 C py
#
# Vector 28 Occ=2.000000D+00 E=-5.154860D-01
# MO Center= -1.8D+00, -4.0D-01, -2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.190899 2 O pz 42 0.162145 2 O pz
# 37 -0.138928 2 O py 67 0.138280 3 C pz
# 9 0.132784 1 C pz 34 0.129532 2 O pz
# 41 -0.115872 2 O py 341 0.100422 14 H s
# 331 -0.098729 13 H s 8 -0.097482 1 C py
#
# Vector 29 Occ=2.000000D+00 E=-5.086185D-01
# MO Center= -1.2D+00, 2.3D-01, 2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.219997 4 O s 97 0.211634 4 O s
# 36 0.181055 2 O px 96 0.155287 4 O pz
# 40 0.151966 2 O px 64 -0.150876 3 C s
# 130 0.147727 5 C s 95 0.128145 4 O py
# 32 0.123391 2 O px 100 0.112602 4 O pz
#
# Vector 30 Occ=2.000000D+00 E=-5.022802D-01
# MO Center= 9.1D-01, -2.3D-01, 4.2D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.220417 9 F py 244 0.188164 9 F py
# 297 -0.174140 11 O px 236 0.154083 9 F py
# 296 0.148346 11 O s 300 0.136512 11 O s
# 97 -0.127748 4 O s 301 -0.125046 11 O px
# 130 -0.122861 5 C s 268 0.122831 10 F px
#
# Vector 31 Occ=2.000000D+00 E=-4.903495D-01
# MO Center= 1.0D+00, 3.4D-01, -7.7D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.199924 9 F pz 183 0.192829 7 F pz
# 268 0.184860 10 F px 153 -0.170641 6 F py
# 245 0.170298 9 F pz 72 -0.165426 3 C s
# 187 0.162721 7 F pz 272 0.158465 10 F px
# 157 -0.147884 6 F py 237 0.139851 9 F pz
#
# Vector 32 Occ=2.000000D+00 E=-4.808004D-01
# MO Center= -8.3D-01, -1.1D-02, -1.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.173843 7 F px 152 0.155016 6 F px
# 185 0.154142 7 F px 72 0.146976 3 C s
# 97 -0.142637 4 O s 156 0.133822 6 F px
# 321 0.128139 12 H s 269 -0.126035 10 F py
# 217 -0.124288 8 C s 64 0.122000 3 C s
#
# Vector 33 Occ=2.000000D+00 E=-4.661845D-01
# MO Center= 1.1D+00, 8.8D-02, 6.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 269 0.269108 10 F py 130 0.254593 5 C s
# 72 -0.242858 3 C s 273 0.231124 10 F py
# 265 0.187880 10 F py 240 -0.183003 9 F py
# 244 -0.157051 9 F py 270 -0.129023 10 F pz
# 236 -0.127611 9 F py 239 0.123946 9 F px
#
# Vector 34 Occ=2.000000D+00 E=-4.603644D-01
# MO Center= 6.1D-01, 6.0D-01, -6.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.294174 6 F px 156 0.252129 6 F px
# 181 -0.245177 7 F px 185 -0.208882 7 F px
# 148 0.205619 6 F px 177 -0.171184 7 F px
# 183 -0.121761 7 F pz 187 -0.105201 7 F pz
# 268 0.104848 10 F px 272 0.095088 10 F px
#
# Vector 35 Occ=2.000000D+00 E=-4.472172D-01
# MO Center= 2.8D-02, 1.6D-02, -2.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.212767 9 F pz 245 0.187531 9 F pz
# 152 0.165687 6 F px 153 0.149512 6 F py
# 237 0.148342 9 F pz 156 0.145249 6 F px
# 157 0.132545 6 F py 126 0.127592 5 C s
# 96 0.125901 4 O pz 8 0.122432 1 C py
#
# Vector 36 Occ=2.000000D+00 E=-4.399251D-01
# MO Center= 8.7D-01, 2.0D-02, 2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.239414 10 F px 272 0.214155 10 F px
# 153 0.193759 6 F py 241 -0.188801 9 F pz
# 157 0.173294 6 F py 264 0.167510 10 F px
# 245 -0.166435 9 F pz 149 0.135806 6 F py
# 237 -0.131125 9 F pz 297 0.125517 11 O px
#
# Vector 37 Occ=2.000000D+00 E=-4.370397D-01
# MO Center= 2.1D-01, 6.7D-01, -2.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.284252 7 F pz 187 0.254215 7 F pz
# 179 0.198901 7 F pz 268 -0.158418 10 F px
# 153 0.151084 6 F py 272 -0.143041 10 F px
# 157 0.131888 6 F py 181 -0.121627 7 F px
# 130 -0.116579 5 C s 264 -0.110877 10 F px
#
# Vector 38 Occ=2.000000D+00 E=-4.263486D-01
# MO Center= 4.7D-01, -2.8D-01, 1.9D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.190641 9 F py 297 0.189010 11 O px
# 244 0.173078 9 F py 183 -0.161545 7 F pz
# 301 0.159733 11 O px 300 -0.148352 11 O s
# 187 -0.142002 7 F pz 236 0.133127 9 F py
# 293 0.131235 11 O px 153 -0.124419 6 F py
#
# Vector 39 Occ=2.000000D+00 E=-4.206192D-01
# MO Center= -6.4D-01, -9.9D-02, 1.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.157366 7 F px 240 -0.149724 9 F py
# 9 0.141662 1 C pz 95 0.139463 4 O py
# 185 0.135981 7 F px 244 -0.135161 9 F py
# 297 -0.133996 11 O px 96 -0.122841 4 O pz
# 67 -0.119549 3 C pz 341 0.118902 14 H s
#
# Vector 40 Occ=2.000000D+00 E=-4.025038D-01
# MO Center= -1.2D+00, -2.9D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.261014 3 C s 130 -0.224757 5 C s
# 39 0.144551 2 O s 94 0.140282 4 O px
# 213 -0.139965 8 C s 8 0.137133 1 C py
# 321 -0.137082 12 H s 98 0.110949 4 O px
# 331 0.111260 13 H s 37 -0.105315 2 O py
#
# Vector 41 Occ=2.000000D+00 E=-3.851261D-01
# MO Center= -2.3D-01, -3.4D-01, -6.2D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.173820 11 O pz 303 0.161948 11 O pz
# 36 -0.128501 2 O px 181 0.129035 7 F px
# 269 0.128900 10 F py 39 -0.125461 2 O s
# 273 0.119258 10 F py 185 0.118195 7 F px
# 295 0.118275 11 O pz 40 -0.116790 2 O px
#
# Vector 42 Occ=2.000000D+00 E=-3.733116D-01
# MO Center= 7.3D-01, -8.1D-01, 4.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.333122 11 O pz 303 0.303652 11 O pz
# 130 0.265478 5 C s 295 0.228279 11 O pz
# 72 -0.121065 3 C s 269 0.108920 10 F py
# 240 -0.108155 9 F py 217 -0.102243 8 C s
# 244 -0.102383 9 F py 297 -0.099410 11 O px
#
# Vector 43 Occ=2.000000D+00 E=-3.414340D-01
# MO Center= -2.0D+00, -1.6D-01, -9.9D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.249846 2 O pz 42 0.233067 2 O pz
# 37 -0.197676 2 O py 96 -0.197827 4 O pz
# 41 -0.182346 2 O py 34 0.170621 2 O pz
# 100 -0.168666 4 O pz 33 -0.134837 2 O py
# 92 -0.135063 4 O pz 95 0.130034 4 O py
#
# Vector 44 Occ=2.000000D+00 E=-3.149385D-01
# MO Center= -1.3D+00, 7.2D-01, 2.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.319971 4 O px 98 0.285253 4 O px
# 130 -0.246324 5 C s 90 0.222019 4 O px
# 95 0.193404 4 O py 72 0.180503 3 C s
# 99 0.178333 4 O py 123 0.138863 5 C px
# 91 0.134740 4 O py 73 0.129346 3 C px
#
# Vector 45 Occ=0.000000D+00 E=-4.728295D-02
# MO Center= -1.0D+00, 4.1D-01, -5.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.505585 3 C s 213 0.405927 8 C s
# 130 -0.400499 5 C s 71 -0.365404 3 C pz
# 70 0.286111 3 C py 67 -0.267453 3 C pz
# 100 0.231777 4 O pz 73 0.212506 3 C px
# 96 0.195793 4 O pz 66 0.190826 3 C py
#
# Vector 46 Occ=0.000000D+00 E=-2.090406D-02
# MO Center= 1.5D+00, -2.4D+00, 9.5D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.929726 5 C s 72 1.824327 3 C s
# 353 1.454866 15 H s 217 -1.027025 8 C s
# 14 -0.964862 1 C s 73 0.923877 3 C px
# 352 0.592447 15 H s 343 0.565990 14 H s
# 219 0.547620 8 C py 131 0.515976 5 C px
#
# Vector 47 Occ=0.000000D+00 E=-8.798587D-03
# MO Center= -3.3D+00, -1.4D+00, -2.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.951699 1 C s 130 1.814154 5 C s
# 323 -1.360851 12 H s 333 -1.348809 13 H s
# 72 -1.326484 3 C s 343 -1.309611 14 H s
# 217 -0.925856 8 C s 10 0.910053 1 C s
# 43 -0.744939 2 O s 73 -0.660939 3 C px
#
# Vector 48 Occ=0.000000D+00 E= 2.115137D-02
# MO Center= -2.4D+00, -8.8D-01, -7.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.704587 5 C s 217 -5.408613 8 C s
# 14 -2.686043 1 C s 133 1.848438 5 C pz
# 15 -1.590306 1 C px 343 1.138515 14 H s
# 218 1.076329 8 C px 323 -1.046540 12 H s
# 72 1.006636 3 C s 74 -0.870585 3 C py
#
# Vector 49 Occ=0.000000D+00 E= 2.472790D-02
# MO Center= -2.5D+00, -1.0D+00, -5.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 3.701931 12 H s 217 -1.785768 8 C s
# 333 -1.612262 13 H s 343 -1.578743 14 H s
# 17 1.184156 1 C pz 16 1.125076 1 C py
# 73 0.912129 3 C px 72 0.804776 3 C s
# 75 -0.710461 3 C pz 133 0.537331 5 C pz
#
# Vector 50 Occ=0.000000D+00 E= 2.992292D-02
# MO Center= -3.1D+00, -8.5D-01, 5.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 343 -2.956691 14 H s 333 2.767961 13 H s
# 72 2.448388 3 C s 130 -1.201634 5 C s
# 217 -1.022635 8 C s 73 0.962630 3 C px
# 218 0.888412 8 C px 17 0.690028 1 C pz
# 126 0.573275 5 C s 74 -0.502317 3 C py
#
# Vector 51 Occ=0.000000D+00 E= 3.860738D-02
# MO Center= 5.7D-01, 5.4D-01, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.863749 3 C s 130 -2.424694 5 C s
# 333 -1.917472 13 H s 323 1.888532 12 H s
# 131 1.436777 5 C px 73 1.291961 3 C px
# 126 1.086526 5 C s 14 0.975812 1 C s
# 218 0.970651 8 C px 16 0.873399 1 C py
#
# Vector 52 Occ=0.000000D+00 E= 5.005677D-02
# MO Center= 5.2D-01, -2.4D-01, -3.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.663719 5 C s 72 -3.683735 3 C s
# 217 -3.539572 8 C s 73 -2.026707 3 C px
# 133 1.944160 5 C pz 220 1.675492 8 C pz
# 343 -1.490300 14 H s 126 -1.379377 5 C s
# 323 0.973241 12 H s 159 0.867959 6 F s
#
# Vector 53 Occ=0.000000D+00 E= 6.415065D-02
# MO Center= 9.2D-01, -2.8D-01, 3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.563044 8 C s 130 -7.057835 5 C s
# 72 -4.692210 3 C s 218 -3.844327 8 C px
# 220 -2.826086 8 C pz 132 2.045698 5 C py
# 14 2.023447 1 C s 131 -2.024007 5 C px
# 133 -1.911406 5 C pz 73 -1.751906 3 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.391271D-02
# MO Center= -5.5D-02, -1.8D-01, -6.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.448820 5 C s 72 -2.674369 3 C s
# 133 2.399357 5 C pz 217 -2.354647 8 C s
# 333 2.311324 13 H s 220 -1.637839 8 C pz
# 218 1.615106 8 C px 343 -1.586898 14 H s
# 132 -1.241214 5 C py 15 1.201277 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 8.342173D-02
# MO Center= -2.9D-01, -6.5D-01, -1.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.797759 5 C s 73 -5.735796 3 C px
# 14 -3.190674 1 C s 132 3.012361 5 C py
# 219 -2.979030 8 C py 133 2.687925 5 C pz
# 72 -2.648801 3 C s 16 -2.304681 1 C py
# 74 -2.292755 3 C py 353 -1.796700 15 H s
#
# Vector 56 Occ=0.000000D+00 E= 8.451189D-02
# MO Center= -1.3D+00, -8.8D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.316520 3 C s 130 -4.725346 5 C s
# 333 4.262465 13 H s 131 3.994594 5 C px
# 16 -2.497984 1 C py 73 2.205124 3 C px
# 220 2.073285 8 C pz 343 -1.948290 14 H s
# 75 -1.904105 3 C pz 217 -1.818426 8 C s
#
# Vector 57 Occ=0.000000D+00 E= 8.674473D-02
# MO Center= -1.5D+00, 1.9D-01, 2.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.493604 5 C s 72 -7.473934 3 C s
# 73 -2.619911 3 C px 323 2.517443 12 H s
# 74 2.450614 3 C py 132 -2.341291 5 C py
# 343 -2.247874 14 H s 101 -2.049057 4 O s
# 17 1.906944 1 C pz 43 1.769830 2 O s
#
# Vector 58 Occ=0.000000D+00 E= 9.346736D-02
# MO Center= 6.3D-01, -1.7D+00, 5.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.325979 8 C s 14 4.267267 1 C s
# 304 -3.675841 11 O s 353 -2.833928 15 H s
# 213 2.668360 8 C s 72 -2.511046 3 C s
# 323 -2.020373 12 H s 130 -1.776356 5 C s
# 219 -1.627753 8 C py 343 -1.424554 14 H s
#
# Vector 59 Occ=0.000000D+00 E= 1.011482D-01
# MO Center= -1.6D-01, -1.3D-01, -2.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.460650 5 C s 72 -9.912889 3 C s
# 217 -5.376387 8 C s 132 -3.973446 5 C py
# 14 2.944157 1 C s 131 -2.445585 5 C px
# 74 2.426953 3 C py 73 -2.107173 3 C px
# 218 1.832228 8 C px 220 1.823101 8 C pz
#
# Vector 60 Occ=0.000000D+00 E= 1.060410D-01
# MO Center= 4.0D-01, 1.1D-01, 1.1D+00, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.391889 3 C s 219 -3.221067 8 C py
# 343 -3.015913 14 H s 14 1.902842 1 C s
# 131 1.818038 5 C px 217 -1.458327 8 C s
# 220 1.140724 8 C pz 73 -1.119096 3 C px
# 17 1.065629 1 C pz 126 -1.045347 5 C s
#
# Vector 61 Occ=0.000000D+00 E= 1.088652D-01
# MO Center= -1.6D+00, -2.6D-01, -2.5D-01, r^2= 2.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.805200 5 C s 14 7.463112 1 C s
# 72 -6.559399 3 C s 131 -4.467458 5 C px
# 73 -4.309930 3 C px 323 -3.413810 12 H s
# 333 -2.878415 13 H s 219 2.439633 8 C py
# 43 -2.058303 2 O s 133 1.906345 5 C pz
#
# Vector 62 Occ=0.000000D+00 E= 1.142372D-01
# MO Center= -1.6D+00, -3.9D-01, -1.9D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.658999 1 C s 217 -6.503184 8 C s
# 343 -3.632404 14 H s 304 2.393025 11 O s
# 43 -2.181776 2 O s 131 2.140013 5 C px
# 133 -1.939001 5 C pz 333 -1.733080 13 H s
# 68 1.603519 3 C s 220 1.608578 8 C pz
#
# Vector 63 Occ=0.000000D+00 E= 1.225300D-01
# MO Center= -1.9D-02, 8.3D-02, -7.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 31.693261 5 C s 72 -16.699132 3 C s
# 217 -14.948241 8 C s 133 6.347000 5 C pz
# 219 -3.453918 8 C py 14 3.129327 1 C s
# 218 2.645872 8 C px 220 2.564108 8 C pz
# 188 -2.477471 7 F s 132 -2.301401 5 C py
#
# Vector 64 Occ=0.000000D+00 E= 1.289269D-01
# MO Center= -2.2D+00, -3.4D-01, -2.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.764946 5 C s 217 -7.084213 8 C s
# 323 -6.258185 12 H s 72 -5.326705 3 C s
# 17 -4.194246 1 C pz 343 3.689299 14 H s
# 74 3.589189 3 C py 14 3.355680 1 C s
# 16 -2.831179 1 C py 219 -2.442031 8 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.393918D-01
# MO Center= -1.7D+00, -1.0D+00, -4.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.255421 5 C s 217 -20.049938 8 C s
# 14 -5.910843 1 C s 16 -3.586620 1 C py
# 133 3.592324 5 C pz 323 -3.581322 12 H s
# 218 3.558174 8 C px 15 -2.862090 1 C px
# 72 2.859455 3 C s 74 -2.756954 3 C py
#
# Vector 66 Occ=0.000000D+00 E= 1.409332D-01
# MO Center= -1.2D+00, 2.0D-01, -4.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 8.818665 5 C px 217 -8.344978 8 C s
# 72 8.229512 3 C s 333 -4.651339 13 H s
# 75 -4.345008 3 C pz 133 3.566285 5 C pz
# 130 3.063160 5 C s 132 -2.909298 5 C py
# 220 2.228306 8 C pz 343 2.086407 14 H s
#
# Vector 67 Occ=0.000000D+00 E= 1.514976D-01
# MO Center= -1.7D+00, -6.5D-01, -3.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.559611 3 C s 217 -20.078443 8 C s
# 73 15.481537 3 C px 130 -13.873044 5 C s
# 131 11.911271 5 C px 14 6.520708 1 C s
# 74 4.218979 3 C py 323 4.030834 12 H s
# 220 3.446308 8 C pz 218 3.392917 8 C px
#
# Vector 68 Occ=0.000000D+00 E= 1.632926D-01
# MO Center= -5.8D-01, 2.2D-01, 5.6D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.372613 5 C s 217 -21.812922 8 C s
# 14 -10.412499 1 C s 72 6.678253 3 C s
# 73 -5.742240 3 C px 133 4.351973 5 C pz
# 132 -4.129829 5 C py 218 3.951811 8 C px
# 74 -3.730349 3 C py 16 -3.267721 1 C py
#
# Vector 69 Occ=0.000000D+00 E= 1.655204D-01
# MO Center= -4.0D-01, -5.3D-01, 3.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -21.763962 8 C s 72 20.232949 3 C s
# 131 7.939206 5 C px 73 7.632529 3 C px
# 218 5.267454 8 C px 219 -4.535303 8 C py
# 133 3.905964 5 C pz 130 3.706843 5 C s
# 220 3.568303 8 C pz 43 -2.625441 2 O s
#
# Vector 70 Occ=0.000000D+00 E= 1.724754D-01
# MO Center= -1.6D+00, -2.3D-01, 1.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.673006 3 C s 130 -14.469521 5 C s
# 217 -11.761757 8 C s 131 9.922903 5 C px
# 73 8.739413 3 C px 14 3.410626 1 C s
# 74 3.231711 3 C py 75 -2.688459 3 C pz
# 220 2.692524 8 C pz 343 -2.632433 14 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.745261D-01
# MO Center= 2.3D-01, -4.2D-01, 2.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.180541 5 C s 217 -4.365129 8 C s
# 133 4.128519 5 C pz 14 -4.098412 1 C s
# 72 3.478731 3 C s 219 -3.134509 8 C py
# 131 2.983234 5 C px 352 -2.555683 15 H s
# 75 -2.462552 3 C pz 74 -1.280619 3 C py
#
# Vector 72 Occ=0.000000D+00 E= 1.828243D-01
# MO Center= -1.4D+00, -5.1D-01, -2.4D-03, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 58.448825 5 C s 72 -32.139135 3 C s
# 73 -24.541579 3 C px 14 -12.674736 1 C s
# 131 -10.129074 5 C px 217 -8.655650 8 C s
# 74 -7.082664 3 C py 133 6.167433 5 C pz
# 16 -4.227675 1 C py 15 -4.077749 1 C px
#
# Vector 73 Occ=0.000000D+00 E= 1.982703D-01
# MO Center= 1.2D-01, -5.3D-01, 8.6D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.996855 1 C s 72 -5.242268 3 C s
# 217 4.509877 8 C s 73 3.463610 3 C px
# 74 3.427854 3 C py 43 3.116788 2 O s
# 213 3.116792 8 C s 133 -2.919911 5 C pz
# 130 -2.701085 5 C s 75 2.113756 3 C pz
#
# Vector 74 Occ=0.000000D+00 E= 2.111453D-01
# MO Center= 3.4D-01, 1.1D-01, 2.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.607978 8 C s 72 -7.555402 3 C s
# 213 -4.134049 8 C s 131 -2.871095 5 C px
# 218 -2.598300 8 C px 14 1.986458 1 C s
# 219 1.911368 8 C py 220 -1.828042 8 C pz
# 130 -1.739640 5 C s 126 1.662383 5 C s
#
# Vector 75 Occ=0.000000D+00 E= 2.130878D-01
# MO Center= -9.6D-01, -1.0D-01, -1.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.292779 3 C s 73 10.281966 3 C px
# 130 -8.747735 5 C s 217 -8.423290 8 C s
# 68 -6.904788 3 C s 10 -4.297533 1 C s
# 131 3.177751 5 C px 132 -3.055035 5 C py
# 43 2.841670 2 O s 74 2.745235 3 C py
#
# Vector 76 Occ=0.000000D+00 E= 2.283517D-01
# MO Center= -2.6D-01, -3.9D-01, 3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.436649 8 C s 72 -4.942457 3 C s
# 131 -3.932971 5 C px 14 3.238838 1 C s
# 73 -3.152958 3 C px 101 -2.683187 4 O s
# 220 -2.252889 8 C pz 130 2.167210 5 C s
# 10 1.959362 1 C s 343 -1.923537 14 H s
#
# Vector 77 Occ=0.000000D+00 E= 2.335273D-01
# MO Center= 1.8D-01, 2.1D-01, 1.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 49.131931 5 C s 72 -33.475066 3 C s
# 217 -13.438413 8 C s 73 -10.710762 3 C px
# 131 -7.446784 5 C px 133 6.204370 5 C pz
# 14 -3.508311 1 C s 68 -2.795114 3 C s
# 132 -2.690878 5 C py 43 2.529505 2 O s
#
# Vector 78 Occ=0.000000D+00 E= 2.449500D-01
# MO Center= -1.6D-01, -3.5D-01, -5.5D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -12.680213 5 C s 217 12.034123 8 C s
# 14 11.687366 1 C s 72 -8.494360 3 C s
# 133 -3.178273 5 C pz 213 -3.070868 8 C s
# 74 2.958208 3 C py 10 2.800307 1 C s
# 220 -2.308793 8 C pz 332 -2.227904 13 H s
#
# Vector 79 Occ=0.000000D+00 E= 2.516036D-01
# MO Center= -6.3D-01, -1.4D-01, -3.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.232025 8 C s 14 -6.928577 1 C s
# 130 -6.762690 5 C s 133 -3.357369 5 C pz
# 219 3.103608 8 C py 126 2.972973 5 C s
# 131 -2.721357 5 C px 343 2.493271 14 H s
# 45 -2.422820 2 O py 10 -2.369200 1 C s
#
# Vector 80 Occ=0.000000D+00 E= 2.615255D-01
# MO Center= 4.1D-01, 1.9D-01, -5.8D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.424758 8 C s 72 -8.937406 3 C s
# 126 7.602366 5 C s 73 -5.886550 3 C px
# 131 -4.199725 5 C px 14 -4.097869 1 C s
# 130 4.011140 5 C s 188 -2.752070 7 F s
# 159 -2.534287 6 F s 16 -2.290791 1 C py
#
# Vector 81 Occ=0.000000D+00 E= 2.715367D-01
# MO Center= -4.2D-01, 1.2D-01, -2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.825580 8 C s 14 -10.651770 1 C s
# 72 -5.904010 3 C s 126 -5.197152 5 C s
# 131 -5.188883 5 C px 68 4.776215 3 C s
# 10 -4.215052 1 C s 73 -3.701456 3 C px
# 130 -3.468995 5 C s 220 -2.470968 8 C pz
#
# Vector 82 Occ=0.000000D+00 E= 2.783723D-01
# MO Center= 4.7D-01, -4.0D-01, 3.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 26.420329 5 C s 217 -10.143644 8 C s
# 213 8.259004 8 C s 72 -8.003701 3 C s
# 14 -6.143064 1 C s 133 5.390146 5 C pz
# 73 -3.273398 3 C px 218 2.996850 8 C px
# 275 -2.649954 10 F s 74 -2.626894 3 C py
#
# Vector 83 Occ=0.000000D+00 E= 2.801009D-01
# MO Center= -5.4D-01, -1.7D-01, -6.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.025771 1 C s 43 -7.356186 2 O s
# 217 -6.495204 8 C s 10 6.381352 1 C s
# 44 3.303583 2 O px 126 -2.731205 5 C s
# 72 2.665334 3 C s 323 -2.251706 12 H s
# 73 2.016196 3 C px 132 -1.587921 5 C py
#
# Vector 84 Occ=0.000000D+00 E= 2.909701D-01
# MO Center= 5.2D-01, -6.0D-03, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.536830 3 C s 130 -19.148924 5 C s
# 131 8.664515 5 C px 73 8.470655 3 C px
# 217 -4.378760 8 C s 75 -3.569201 3 C pz
# 126 3.155164 5 C s 219 -2.729569 8 C py
# 275 1.973744 10 F s 220 1.936060 8 C pz
#
# Vector 85 Occ=0.000000D+00 E= 2.931513D-01
# MO Center= -4.0D-01, 9.3D-02, 4.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -41.028656 5 C s 72 37.464846 3 C s
# 73 18.906038 3 C px 131 9.141084 5 C px
# 213 -6.579694 8 C s 304 5.340844 11 O s
# 133 -3.596983 5 C pz 101 -3.459169 4 O s
# 217 -3.288474 8 C s 305 2.697071 11 O px
#
# Vector 86 Occ=0.000000D+00 E= 3.026422D-01
# MO Center= -1.2D+00, 6.4D-01, 7.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.019152 8 C s 72 -9.794540 3 C s
# 14 4.665687 1 C s 73 -4.535947 3 C px
# 101 4.176336 4 O s 10 3.869179 1 C s
# 131 -3.852839 5 C px 74 -3.273067 3 C py
# 304 -3.236846 11 O s 75 2.777092 3 C pz
#
# Vector 87 Occ=0.000000D+00 E= 3.113702D-01
# MO Center= -8.1D-01, 3.5D-01, 5.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.425729 3 C s 217 -5.336691 8 C s
# 101 -4.916886 4 O s 213 -3.779730 8 C s
# 75 3.136707 3 C pz 246 2.675910 9 F s
# 343 -2.678417 14 H s 130 -2.258633 5 C s
# 14 2.002162 1 C s 126 1.978624 5 C s
#
# Vector 88 Occ=0.000000D+00 E= 3.162608D-01
# MO Center= -4.1D-01, 4.2D-02, -1.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.031705 3 C s 14 -10.471780 1 C s
# 43 -6.724147 2 O s 130 -6.676861 5 C s
# 217 -6.695764 8 C s 74 -5.107310 3 C py
# 131 5.077167 5 C px 75 -3.996584 3 C pz
# 68 3.225121 3 C s 15 -3.155545 1 C px
#
# Vector 89 Occ=0.000000D+00 E= 3.226927D-01
# MO Center= 3.5D-01, 2.9D-03, 4.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.343723 5 C s 68 -2.787931 3 C s
# 217 -1.801560 8 C s 218 1.793348 8 C px
# 246 -1.768938 9 F s 220 -1.729572 8 C pz
# 323 -1.715882 12 H s 131 -1.698889 5 C px
# 213 1.652059 8 C s 72 -1.448631 3 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.284301D-01
# MO Center= 6.2D-01, -2.3D-01, 3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.164423 3 C s 14 -7.145230 1 C s
# 304 -5.772728 11 O s 131 5.570035 5 C px
# 73 5.176959 3 C px 130 -4.951923 5 C s
# 217 -4.034354 8 C s 10 -3.535124 1 C s
# 219 -3.247788 8 C py 75 -2.628143 3 C pz
#
# Vector 91 Occ=0.000000D+00 E= 3.321607D-01
# MO Center= 3.5D-01, -2.6D-01, -1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.281195 5 C s 72 -12.695700 3 C s
# 304 -7.268721 11 O s 213 4.378413 8 C s
# 73 -4.124523 3 C px 131 -3.502581 5 C px
# 132 -3.429173 5 C py 14 3.021090 1 C s
# 101 -3.024523 4 O s 219 -2.224827 8 C py
#
# Vector 92 Occ=0.000000D+00 E= 3.392661D-01
# MO Center= 1.4D+00, -1.4D-01, 5.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.002713 5 C s 73 -6.149051 3 C px
# 72 -5.163124 3 C s 304 4.751099 11 O s
# 217 -4.113145 8 C s 218 4.018418 8 C px
# 246 -3.179590 9 F s 131 -2.808797 5 C px
# 213 -2.512434 8 C s 74 -2.478178 3 C py
#
# Vector 93 Occ=0.000000D+00 E= 3.515879D-01
# MO Center= -5.3D-01, -8.8D-02, -3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 6.541174 3 C px 217 -5.861113 8 C s
# 72 5.586677 3 C s 213 -3.989493 8 C s
# 130 -3.253776 5 C s 44 -3.192773 2 O px
# 126 2.795478 5 C s 10 -2.274908 1 C s
# 43 2.068769 2 O s 133 2.008430 5 C pz
#
# Vector 94 Occ=0.000000D+00 E= 3.546652D-01
# MO Center= 5.0D-01, 5.4D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.813111 3 C s 217 -8.983084 8 C s
# 43 -6.387070 2 O s 75 -3.742232 3 C pz
# 131 3.533921 5 C px 73 3.464805 3 C px
# 132 -3.409129 5 C py 126 3.134376 5 C s
# 133 3.121070 5 C pz 275 -2.323332 10 F s
#
# Vector 95 Occ=0.000000D+00 E= 3.584882D-01
# MO Center= 3.5D-01, 5.1D-01, -4.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.604838 5 C s 217 -10.979639 8 C s
# 133 5.187711 5 C pz 131 3.959376 5 C px
# 43 -3.218947 2 O s 73 -3.152323 3 C px
# 10 2.391315 1 C s 101 -2.246649 4 O s
# 132 -2.231395 5 C py 246 -2.043325 9 F s
#
# Vector 96 Occ=0.000000D+00 E= 3.667841D-01
# MO Center= 5.4D-01, 1.8D-01, 4.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.184107 5 C s 217 -7.149047 8 C s
# 72 6.144997 3 C s 131 6.174519 5 C px
# 126 -5.806768 5 C s 73 4.838314 3 C px
# 132 -3.501822 5 C py 44 -3.076209 2 O px
# 220 3.076175 8 C pz 275 -2.888766 10 F s
#
# Vector 97 Occ=0.000000D+00 E= 3.708935D-01
# MO Center= 2.3D-01, 4.0D-01, -4.8D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.087937 5 C s 217 -15.155736 8 C s
# 73 -9.854665 3 C px 14 -7.848556 1 C s
# 304 5.552054 11 O s 74 -4.855244 3 C py
# 132 -3.136277 5 C py 219 2.801994 8 C py
# 220 2.414520 8 C pz 15 -2.324480 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 3.828407D-01
# MO Center= 3.4D-01, 3.3D-01, -5.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.586246 5 C s 73 -7.212003 3 C px
# 72 -5.847935 3 C s 133 5.301863 5 C pz
# 74 -5.111610 3 C py 132 4.461913 5 C py
# 213 3.559249 8 C s 217 -3.416508 8 C s
# 219 -2.795539 8 C py 126 -1.999248 5 C s
#
# Vector 99 Occ=0.000000D+00 E= 3.925907D-01
# MO Center= 5.3D-01, -4.2D-02, 2.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 31.899572 8 C s 130 -20.359077 5 C s
# 304 -12.744530 11 O s 218 -5.802162 8 C px
# 14 -5.733953 1 C s 352 5.667246 15 H s
# 73 -4.995469 3 C px 132 4.857050 5 C py
# 220 -4.169961 8 C pz 72 -3.811936 3 C s
#
# Vector 100 Occ=0.000000D+00 E= 4.063527D-01
# MO Center= 3.1D-01, 5.6D-01, -7.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 38.663299 5 C s 72 -20.919573 3 C s
# 131 -10.836342 5 C px 73 -7.815614 3 C px
# 217 -6.395813 8 C s 74 -5.360347 3 C py
# 304 -4.391712 11 O s 43 -3.782738 2 O s
# 188 -3.790981 7 F s 14 -3.414859 1 C s
#
# Vector 101 Occ=0.000000D+00 E= 4.138996D-01
# MO Center= -1.8D+00, -8.0D-01, -4.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.896651 5 C s 72 -7.854538 3 C s
# 73 -4.162261 3 C px 131 -2.906129 5 C px
# 304 2.884295 11 O s 159 -2.434944 6 F s
# 217 -2.365432 8 C s 342 -2.024637 14 H s
# 16 -1.852004 1 C py 275 -1.655925 10 F s
#
# Vector 102 Occ=0.000000D+00 E= 4.223947D-01
# MO Center= 3.4D-01, 1.4D-01, 2.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 31.068497 3 C s 217 -17.462226 8 C s
# 130 -12.342451 5 C s 131 8.816890 5 C px
# 304 7.410680 11 O s 73 6.635320 3 C px
# 43 -5.858740 2 O s 218 3.315519 8 C px
# 14 -3.179272 1 C s 219 -3.039219 8 C py
#
# Vector 103 Occ=0.000000D+00 E= 4.314829D-01
# MO Center= 7.2D-01, 1.4D-01, 4.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 26.598587 8 C s 72 -20.451670 3 C s
# 130 -10.002747 5 C s 131 -8.408748 5 C px
# 73 -7.150559 3 C px 43 6.832718 2 O s
# 275 -6.107903 10 F s 68 -5.852780 3 C s
# 133 -4.760688 5 C pz 220 -4.678093 8 C pz
#
# Vector 104 Occ=0.000000D+00 E= 4.359876D-01
# MO Center= -2.2D-01, 1.9D-01, 3.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.525315 3 C s 130 -9.181510 5 C s
# 126 -8.625909 5 C s 217 -8.126166 8 C s
# 131 6.887999 5 C px 73 6.684049 3 C px
# 68 3.967910 3 C s 246 3.755296 9 F s
# 188 2.419494 7 F s 101 -2.385418 4 O s
#
# Vector 105 Occ=0.000000D+00 E= 4.491112D-01
# MO Center= -7.8D-01, 2.0D-01, -2.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.593301 5 C s 72 -7.103737 3 C s
# 73 -5.996753 3 C px 188 4.391457 7 F s
# 352 3.900108 15 H s 159 -3.823086 6 F s
# 305 -3.586854 11 O px 190 -2.931482 7 F py
# 68 2.775770 3 C s 304 -2.669762 11 O s
#
# Vector 106 Occ=0.000000D+00 E= 4.660544D-01
# MO Center= 5.3D-01, 6.5D-01, -2.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 59.236749 5 C s 72 -41.653845 3 C s
# 73 -19.433940 3 C px 131 -8.120926 5 C px
# 217 -7.052484 8 C s 188 -6.623210 7 F s
# 133 6.333949 5 C pz 14 -5.274041 1 C s
# 101 4.987651 4 O s 213 -4.008316 8 C s
#
# Vector 107 Occ=0.000000D+00 E= 4.767946D-01
# MO Center= -3.5D-01, -7.1D-01, 2.6D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.790338 5 C s 217 -8.542845 8 C s
# 352 -7.663175 15 H s 304 6.329686 11 O s
# 72 5.349140 3 C s 159 -5.149039 6 F s
# 44 5.042025 2 O px 73 4.632747 3 C px
# 305 4.290967 11 O px 219 -3.006164 8 C py
#
# Vector 108 Occ=0.000000D+00 E= 4.810743D-01
# MO Center= -7.0D-01, -6.7D-01, -2.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.643098 5 C s 217 -10.480646 8 C s
# 73 -6.699182 3 C px 101 -4.786220 4 O s
# 68 4.635803 3 C s 304 3.969059 11 O s
# 14 -3.899177 1 C s 72 -3.719326 3 C s
# 44 3.601094 2 O px 159 -3.617166 6 F s
#
# Vector 109 Occ=0.000000D+00 E= 4.921099D-01
# MO Center= -5.4D-01, -3.4D-01, 3.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.405330 5 C s 126 8.250883 5 C s
# 217 -6.774818 8 C s 213 -5.327263 8 C s
# 101 -5.120278 4 O s 73 -4.383336 3 C px
# 352 -3.428487 15 H s 275 3.242592 10 F s
# 10 3.013873 1 C s 72 2.877061 3 C s
#
# Vector 110 Occ=0.000000D+00 E= 5.082351D-01
# MO Center= -7.7D-01, -3.0D-01, -3.5D-02, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.339962 3 C s 213 7.135067 8 C s
# 43 -4.628978 2 O s 14 3.584283 1 C s
# 159 3.197452 6 F s 10 -3.017417 1 C s
# 126 -2.758116 5 C s 217 2.392197 8 C s
# 304 -2.315640 11 O s 73 -2.151951 3 C px
#
# Vector 111 Occ=0.000000D+00 E= 5.111202D-01
# MO Center= -1.2D+00, -5.7D-01, 1.0D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 27.262788 5 C s 72 -14.089160 3 C s
# 73 -9.885093 3 C px 14 -7.349362 1 C s
# 68 6.101700 3 C s 217 -5.511022 8 C s
# 131 -4.623685 5 C px 352 -4.341978 15 H s
# 74 -4.130272 3 C py 133 3.840895 5 C pz
#
# Vector 112 Occ=0.000000D+00 E= 5.262746D-01
# MO Center= -2.6D+00, -7.4D-01, -1.0D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.037751 5 C s 72 -10.329484 3 C s
# 73 -7.767768 3 C px 14 -6.882671 1 C s
# 10 6.767052 1 C s 68 6.534863 3 C s
# 213 3.668378 8 C s 131 -3.301939 5 C px
# 44 -2.706819 2 O px 11 -2.552914 1 C px
#
# Vector 113 Occ=0.000000D+00 E= 5.350335D-01
# MO Center= -2.4D+00, -2.8D-01, -6.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.948289 1 C s 130 -10.406706 5 C s
# 72 5.227915 3 C s 14 5.030683 1 C s
# 73 4.906992 3 C px 68 -4.221389 3 C s
# 332 -3.683614 13 H s 6 -3.272975 1 C s
# 131 3.203306 5 C px 213 -3.112058 8 C s
#
# Vector 114 Occ=0.000000D+00 E= 5.528983D-01
# MO Center= -2.3D+00, -7.7D-01, 3.0D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.632655 1 C s 130 -8.137362 5 C s
# 72 6.384880 3 C s 14 5.918517 1 C s
# 213 -5.126229 8 C s 342 -3.952243 14 H s
# 44 3.267335 2 O px 13 3.115495 1 C pz
# 101 -2.652493 4 O s 127 2.626551 5 C px
#
# Vector 115 Occ=0.000000D+00 E= 5.614851D-01
# MO Center= -3.8D-01, -7.4D-01, 3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.188897 8 C s 126 8.135037 5 C s
# 10 -6.885733 1 C s 130 -5.954917 5 C s
# 14 -3.966481 1 C s 213 3.930424 8 C s
# 68 3.664750 3 C s 131 -2.356276 5 C px
# 43 2.317111 2 O s 342 2.281564 14 H s
#
# Vector 116 Occ=0.000000D+00 E= 5.818721D-01
# MO Center= -9.2D-01, -7.1D-01, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.990408 5 C s 217 -12.667177 8 C s
# 68 -10.450023 3 C s 10 -9.213188 1 C s
# 14 -6.657912 1 C s 213 -5.834072 8 C s
# 43 5.126272 2 O s 127 -4.330546 5 C px
# 275 3.218298 10 F s 322 3.230691 12 H s
#
# Vector 117 Occ=0.000000D+00 E= 5.894939D-01
# MO Center= -2.0D+00, -5.8D-01, -1.9D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.812132 1 C s 14 11.701666 1 C s
# 72 -7.152694 3 C s 130 4.515734 5 C s
# 43 -4.321236 2 O s 44 4.299122 2 O px
# 332 -4.245790 13 H s 73 -3.214299 3 C px
# 6 -3.096627 1 C s 213 -2.830092 8 C s
#
# Vector 118 Occ=0.000000D+00 E= 6.070766D-01
# MO Center= -4.9D-01, -2.2D-01, -3.7D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.627271 3 C s 130 -8.059470 5 C s
# 14 -6.442145 1 C s 217 -6.331506 8 C s
# 131 5.829111 5 C px 68 5.272910 3 C s
# 73 4.550366 3 C px 10 -4.497822 1 C s
# 127 3.643106 5 C px 126 3.391718 5 C s
#
# Vector 119 Occ=0.000000D+00 E= 6.263588D-01
# MO Center= -4.8D-01, -3.8D-01, -8.3D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.919659 5 C s 213 -13.499664 8 C s
# 217 -7.252933 8 C s 72 -6.155975 3 C s
# 126 5.641615 5 C s 127 4.520618 5 C px
# 159 -4.253125 6 F s 69 4.081564 3 C px
# 304 4.033458 11 O s 68 -3.541496 3 C s
#
# Vector 120 Occ=0.000000D+00 E= 6.491639D-01
# MO Center= 3.0D-03, -3.8D-01, 2.5D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.318481 8 C s 130 9.657065 5 C s
# 217 -4.923419 8 C s 128 -3.981136 5 C py
# 68 3.612004 3 C s 209 -3.472926 8 C s
# 14 -3.296083 1 C s 74 -3.229451 3 C py
# 133 3.135056 5 C pz 72 3.105866 3 C s
#
# Vector 121 Occ=0.000000D+00 E= 6.635916D-01
# MO Center= -1.1D-01, 9.6D-02, -7.0D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 19.375466 3 C s 126 -12.057371 5 C s
# 130 -9.925651 5 C s 217 8.556625 8 C s
# 213 6.413896 8 C s 127 4.687663 5 C px
# 14 -3.897176 1 C s 43 -3.525063 2 O s
# 64 -3.506722 3 C s 73 -3.364908 3 C px
#
# Vector 122 Occ=0.000000D+00 E= 6.697319D-01
# MO Center= -5.8D-01, 2.2D-01, 4.2D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 23.726710 8 C s 72 -21.170987 3 C s
# 130 20.336884 5 C s 68 -15.566396 3 C s
# 126 -14.859098 5 C s 101 8.154169 4 O s
# 73 -7.941708 3 C px 131 -5.285110 5 C px
# 209 -5.273989 8 C s 304 -5.000428 11 O s
#
# Vector 123 Occ=0.000000D+00 E= 6.749135D-01
# MO Center= 8.4D-01, 7.7D-01, -2.0D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.541141 5 C s 213 12.038865 8 C s
# 130 11.389984 5 C s 68 -10.900603 3 C s
# 72 -9.309247 3 C s 188 -7.660401 7 F s
# 122 -6.889350 5 C s 159 -6.304818 6 F s
# 246 -4.609975 9 F s 140 -3.829582 5 C dxx
#
# Vector 124 Occ=0.000000D+00 E= 6.965482D-01
# MO Center= -1.8D-01, 7.9D-02, -4.4D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -25.690466 8 C s 126 25.315401 5 C s
# 72 13.268193 3 C s 130 -11.571350 5 C s
# 304 6.867207 11 O s 209 6.526422 8 C s
# 122 -6.052051 5 C s 43 -5.292006 2 O s
# 70 -4.908504 3 C py 275 4.460600 10 F s
#
# Vector 125 Occ=0.000000D+00 E= 6.988637D-01
# MO Center= 4.1D-01, -5.8D-02, 4.4D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.504130 5 C s 304 6.354597 11 O s
# 217 -5.622021 8 C s 213 -5.352758 8 C s
# 126 -5.078696 5 C s 275 -5.034802 10 F s
# 10 -4.774682 1 C s 159 4.770531 6 F s
# 215 4.372756 8 C py 216 4.212099 8 C pz
#
# Vector 126 Occ=0.000000D+00 E= 7.283339D-01
# MO Center= -5.3D-01, -5.7D-02, -6.8D-03, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -12.167565 8 C s 68 12.050769 3 C s
# 10 -10.472571 1 C s 275 4.734325 10 F s
# 126 -4.582757 5 C s 44 -4.514014 2 O px
# 127 4.016040 5 C px 129 3.976856 5 C pz
# 72 -3.834388 3 C s 214 3.511353 8 C px
#
# Vector 127 Occ=0.000000D+00 E= 7.541301D-01
# MO Center= -1.2D+00, -4.4D-01, -6.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 16.839324 1 C s 43 -15.971712 2 O s
# 126 -12.922803 5 C s 130 12.199083 5 C s
# 68 12.109657 3 C s 217 -5.582932 8 C s
# 6 -4.854351 1 C s 11 4.421780 1 C px
# 71 -3.727286 3 C pz 129 3.639141 5 C pz
#
# Vector 128 Occ=0.000000D+00 E= 7.612192D-01
# MO Center= -1.7D+00, -7.8D-01, -1.9D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.785583 5 C s 217 7.211118 8 C s
# 72 -6.201891 3 C s 213 -4.515829 8 C s
# 304 -4.538177 11 O s 352 4.447091 15 H s
# 44 -3.965581 2 O px 305 -3.867116 11 O px
# 14 -3.821917 1 C s 73 -3.765198 3 C px
#
# Vector 129 Occ=0.000000D+00 E= 7.896702D-01
# MO Center= -1.2D-01, -3.4D-01, 8.0D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.628778 1 C s 130 -9.144531 5 C s
# 44 5.711519 2 O px 43 -4.537297 2 O s
# 275 3.966121 10 F s 217 3.623074 8 C s
# 216 -3.502952 8 C pz 6 -3.480320 1 C s
# 213 -3.100938 8 C s 72 2.895144 3 C s
#
# Vector 130 Occ=0.000000D+00 E= 8.101753D-01
# MO Center= -6.5D-01, -8.9D-01, -3.1D-04, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.303126 5 C s 72 -14.974914 3 C s
# 126 11.139296 5 C s 43 6.918318 2 O s
# 68 -6.592920 3 C s 69 -5.160639 3 C px
# 71 5.057622 3 C pz 10 -4.775920 1 C s
# 97 -4.723326 4 O s 70 4.367539 3 C py
#
# Vector 131 Occ=0.000000D+00 E= 8.224367D-01
# MO Center= 3.9D-01, -4.6D-01, 2.4D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.089284 3 C s 130 -6.682962 5 C s
# 213 -5.580561 8 C s 159 -4.869552 6 F s
# 246 3.714281 9 F s 188 3.625283 7 F s
# 128 -3.351336 5 C py 214 -3.273913 8 C px
# 10 2.796238 1 C s 129 -2.755068 5 C pz
#
# Vector 132 Occ=0.000000D+00 E= 8.404814D-01
# MO Center= -2.7D+00, -8.0D-01, -1.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.364930 5 C s 217 -4.571750 8 C s
# 126 -3.115149 5 C s 73 -2.288382 3 C px
# 188 2.271940 7 F s 129 -2.095196 5 C pz
# 128 -2.081812 5 C py 101 -1.964531 4 O s
# 159 -1.732463 6 F s 213 1.618393 8 C s
#
# Vector 133 Occ=0.000000D+00 E= 8.479210D-01
# MO Center= -1.1D+00, -4.8D-01, -1.3D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 13.528681 5 C s 130 -9.629244 5 C s
# 68 -7.883600 3 C s 69 -7.485534 3 C px
# 14 6.420040 1 C s 217 4.655661 8 C s
# 44 4.528304 2 O px 70 -4.083917 3 C py
# 246 4.051277 9 F s 127 -3.712541 5 C px
#
# Vector 134 Occ=0.000000D+00 E= 8.969301D-01
# MO Center= -1.8D-01, -1.6D-01, 1.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.836287 1 C s 43 -4.578107 2 O s
# 213 4.362600 8 C s 217 3.963435 8 C s
# 159 -3.447767 6 F s 126 2.944371 5 C s
# 44 2.620376 2 O px 275 -2.573074 10 F s
# 188 2.482726 7 F s 73 -2.230968 3 C px
#
# Vector 135 Occ=0.000000D+00 E= 9.134106D-01
# MO Center= -3.8D-01, -6.2D-01, 1.2D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.511427 5 C s 217 9.672700 8 C s
# 304 -6.551904 11 O s 72 -6.009487 3 C s
# 10 4.332609 1 C s 68 -4.231616 3 C s
# 69 -3.888085 3 C px 97 -3.600051 4 O s
# 215 -3.297450 8 C py 73 -3.245111 3 C px
#
# Vector 136 Occ=0.000000D+00 E= 9.477557D-01
# MO Center= -3.8D-01, -6.6D-01, 8.6D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.387534 8 C s 126 -4.601573 5 C s
# 68 4.107267 3 C s 304 -3.973336 11 O s
# 127 2.808476 5 C px 246 -2.569365 9 F s
# 69 2.515350 3 C px 72 -2.525483 3 C s
# 217 2.212395 8 C s 14 2.128702 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 9.708174D-01
# MO Center= -7.0D-01, -5.0D-01, 1.0D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.512361 8 C s 304 -3.768957 11 O s
# 127 -2.733868 5 C px 126 -2.476831 5 C s
# 39 2.439460 2 O s 214 2.002449 8 C px
# 216 -1.927489 8 C pz 97 1.871721 4 O s
# 215 -1.873524 8 C py 217 1.750676 8 C s
#
# Vector 138 Occ=0.000000D+00 E= 1.008389D+00
# MO Center= -5.9D-01, -8.1D-01, -3.2D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.497213 8 C s 72 -5.494499 3 C s
# 130 -4.929537 5 C s 300 -3.511413 11 O s
# 215 -3.233622 8 C py 304 -2.782070 11 O s
# 218 -1.971987 8 C px 97 -1.955405 4 O s
# 39 -1.940844 2 O s 220 -1.917791 8 C pz
#
# Vector 139 Occ=0.000000D+00 E= 1.025361D+00
# MO Center= -2.1D+00, -8.4D-01, -1.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.481523 3 C s 126 -5.032195 5 C s
# 127 3.111309 5 C px 97 -2.062226 4 O s
# 13 -1.865105 1 C pz 130 -1.831342 5 C s
# 39 -1.778676 2 O s 131 1.401367 5 C px
# 217 1.403428 8 C s 69 1.374748 3 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.040709D+00
# MO Center= -9.6D-01, -5.5D-01, 7.0D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.999328 5 C s 304 4.621949 11 O s
# 68 -4.154283 3 C s 101 3.169145 4 O s
# 215 2.640722 8 C py 128 -2.515533 5 C py
# 43 -2.437321 2 O s 275 -2.233095 10 F s
# 39 2.214035 2 O s 214 2.110546 8 C px
#
# Vector 141 Occ=0.000000D+00 E= 1.051781D+00
# MO Center= -1.3D+00, -4.9D-01, -1.3D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.551873 3 C s 43 -5.515306 2 O s
# 72 3.606724 3 C s 73 3.397739 3 C px
# 130 -2.996264 5 C s 97 -2.460763 4 O s
# 14 1.869908 1 C s 126 -1.816261 5 C s
# 64 -1.738456 3 C s 214 1.579973 8 C px
#
# Vector 142 Occ=0.000000D+00 E= 1.063681D+00
# MO Center= -1.8D+00, -2.0D-01, 2.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.684351 3 C s 130 -7.672257 5 C s
# 73 4.861417 3 C px 97 3.736600 4 O s
# 101 3.310370 4 O s 131 3.065991 5 C px
# 43 -2.999207 2 O s 70 -2.822207 3 C py
# 304 -2.504074 11 O s 300 2.419611 11 O s
#
# Vector 143 Occ=0.000000D+00 E= 1.077625D+00
# MO Center= -3.6D-01, -9.0D-01, -1.2D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.082535 3 C s 217 -6.561191 8 C s
# 304 6.093637 11 O s 130 -6.046837 5 C s
# 300 -5.411382 11 O s 43 -3.840058 2 O s
# 73 3.295693 3 C px 131 3.237749 5 C px
# 68 3.177741 3 C s 10 2.790334 1 C s
#
# Vector 144 Occ=0.000000D+00 E= 1.088215D+00
# MO Center= -9.7D-01, -2.5D-02, 5.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.248203 4 O s 213 2.948190 8 C s
# 130 -2.923444 5 C s 68 -2.739318 3 C s
# 128 -2.747588 5 C py 39 2.382083 2 O s
# 129 -2.213987 5 C pz 72 2.045620 3 C s
# 75 -1.996381 3 C pz 100 -1.910168 4 O pz
#
# Vector 145 Occ=0.000000D+00 E= 1.093259D+00
# MO Center= -9.4D-01, -5.4D-01, 9.4D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -8.802777 5 C s 72 8.449721 3 C s
# 68 6.359364 3 C s 101 -4.167024 4 O s
# 73 3.991591 3 C px 39 -3.542254 2 O s
# 10 2.821981 1 C s 300 2.715548 11 O s
# 126 -2.306065 5 C s 131 2.278777 5 C px
#
# Vector 146 Occ=0.000000D+00 E= 1.106840D+00
# MO Center= -1.1D+00, 4.2D-01, 1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.701856 3 C s 130 -3.992746 5 C s
# 73 3.257018 3 C px 68 -3.146466 3 C s
# 97 2.988402 4 O s 126 2.435150 5 C s
# 131 2.304034 5 C px 304 -2.288583 11 O s
# 213 2.236145 8 C s 127 -2.108622 5 C px
#
# Vector 147 Occ=0.000000D+00 E= 1.125472D+00
# MO Center= -1.8D-01, -6.5D-01, 9.1D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.401142 11 O s 68 6.282912 3 C s
# 126 -5.590763 5 C s 130 -3.504482 5 C s
# 215 3.511172 8 C py 73 2.897143 3 C px
# 302 2.902209 11 O py 127 2.807999 5 C px
# 213 -2.431684 8 C s 69 2.312673 3 C px
#
# Vector 148 Occ=0.000000D+00 E= 1.130608D+00
# MO Center= -8.1D-01, -7.9D-02, 1.7D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.364284 8 C s 130 -6.281254 5 C s
# 39 -4.050366 2 O s 300 4.023794 11 O s
# 214 3.467897 8 C px 72 -3.329917 3 C s
# 126 3.245279 5 C s 129 3.250419 5 C pz
# 68 -3.139234 3 C s 127 -2.429644 5 C px
#
# Vector 149 Occ=0.000000D+00 E= 1.151026D+00
# MO Center= -7.2D-01, 4.6D-02, 1.7D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.786572 5 C s 300 7.524743 11 O s
# 213 -6.716661 8 C s 73 -5.492810 3 C px
# 215 4.543624 8 C py 97 4.487201 4 O s
# 217 -3.866981 8 C s 72 -3.604710 3 C s
# 43 -3.188188 2 O s 128 -3.160196 5 C py
#
# Vector 150 Occ=0.000000D+00 E= 1.154736D+00
# MO Center= -1.1D+00, -3.9D-01, 6.0D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.743431 5 C s 68 -8.409486 3 C s
# 130 -6.860904 5 C s 217 5.490029 8 C s
# 39 -4.601239 2 O s 10 4.566508 1 C s
# 300 -3.820595 11 O s 97 -3.484795 4 O s
# 44 3.365331 2 O px 304 3.326207 11 O s
#
# Vector 151 Occ=0.000000D+00 E= 1.173985D+00
# MO Center= -8.5D-01, -5.1D-01, -9.5D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.628070 3 C s 217 -11.630798 8 C s
# 39 7.058324 2 O s 73 4.903526 3 C px
# 101 -4.625859 4 O s 131 4.401544 5 C px
# 10 -3.613034 1 C s 304 3.515188 11 O s
# 43 -3.096946 2 O s 68 2.741321 3 C s
#
# Vector 152 Occ=0.000000D+00 E= 1.182458D+00
# MO Center= -3.2D-01, -2.8D-02, 4.3D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.130200 3 C s 130 -11.134152 5 C s
# 68 -10.071595 3 C s 126 8.213384 5 C s
# 73 7.932717 3 C px 213 -6.569207 8 C s
# 217 -5.291228 8 C s 129 5.156217 5 C pz
# 131 4.953774 5 C px 14 3.939593 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 1.214650D+00
# MO Center= -1.8D+00, -5.6D-01, -2.1D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.737786 2 O s 217 -4.735303 8 C s
# 14 -3.913482 1 C s 39 3.830182 2 O s
# 69 3.284474 3 C px 11 -3.018226 1 C px
# 68 -2.877889 3 C s 130 2.742723 5 C s
# 10 -2.710587 1 C s 97 2.614462 4 O s
#
# Vector 154 Occ=0.000000D+00 E= 1.222819D+00
# MO Center= -4.0D-01, -1.4D-01, 4.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.417546 3 C s 126 4.464164 5 C s
# 97 4.101600 4 O s 300 -3.928851 11 O s
# 73 3.572384 3 C px 130 -3.442937 5 C s
# 214 3.259901 8 C px 217 -3.133856 8 C s
# 68 -3.101385 3 C s 39 3.081744 2 O s
#
# Vector 155 Occ=0.000000D+00 E= 1.232260D+00
# MO Center= -2.7D-01, -6.6D-02, 2.1D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.473100 3 C s 10 5.200089 1 C s
# 213 -4.512313 8 C s 39 -4.371646 2 O s
# 43 -3.861600 2 O s 217 -3.721856 8 C s
# 97 3.612972 4 O s 127 3.476275 5 C px
# 304 3.165210 11 O s 216 2.911704 8 C pz
#
# Vector 156 Occ=0.000000D+00 E= 1.259544D+00
# MO Center= -6.0D-01, -5.8D-01, -9.7D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.106809 5 C s 10 -8.062263 1 C s
# 213 -5.293049 8 C s 14 -4.533240 1 C s
# 43 3.800336 2 O s 11 -3.429854 1 C px
# 127 -3.223618 5 C px 69 -3.168666 3 C px
# 44 -2.899064 2 O px 72 2.869083 3 C s
#
# Vector 157 Occ=0.000000D+00 E= 1.275006D+00
# MO Center= -1.9D-01, -2.3D-01, 1.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.849137 1 C s 126 -9.384930 5 C s
# 213 6.924667 8 C s 43 -5.925923 2 O s
# 300 -4.922126 11 O s 14 4.630681 1 C s
# 39 -3.789955 2 O s 11 3.717307 1 C px
# 72 3.369177 3 C s 44 3.214207 2 O px
#
# Vector 158 Occ=0.000000D+00 E= 1.290621D+00
# MO Center= -8.4D-01, -1.4D-01, -1.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.503026 3 C s 130 -5.255827 5 C s
# 39 -4.181066 2 O s 126 -2.930037 5 C s
# 73 2.860114 3 C px 43 -2.814708 2 O s
# 10 2.564699 1 C s 216 -2.324462 8 C pz
# 275 2.118464 10 F s 68 2.095964 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 1.295879D+00
# MO Center= -2.0D+00, -7.1D-01, -2.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.535848 8 C s 159 2.100012 6 F s
# 72 -2.074838 3 C s 129 1.808770 5 C pz
# 271 1.672227 10 F s 39 1.629153 2 O s
# 275 -1.530775 10 F s 27 1.469769 1 C dyy
# 68 -1.423232 3 C s 97 1.409490 4 O s
#
# Vector 160 Occ=0.000000D+00 E= 1.308130D+00
# MO Center= 2.2D-01, -1.1D-01, -8.0D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.171215 1 C s 126 -6.594564 5 C s
# 72 -6.230144 3 C s 217 4.959103 8 C s
# 14 3.939523 1 C s 68 -3.882066 3 C s
# 246 -3.879341 9 F s 44 3.689823 2 O px
# 69 3.340733 3 C px 70 2.679828 3 C py
#
# Vector 161 Occ=0.000000D+00 E= 1.314691D+00
# MO Center= -2.6D-01, 1.6D-01, -7.2D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.307888 3 C s 217 -5.222913 8 C s
# 128 -4.430733 5 C py 188 3.817251 7 F s
# 159 -3.797984 6 F s 68 3.743157 3 C s
# 275 2.443873 10 F s 126 2.362029 5 C s
# 10 -2.232192 1 C s 73 2.122575 3 C px
#
# Vector 162 Occ=0.000000D+00 E= 1.321556D+00
# MO Center= -1.8D-01, -2.4D-02, 5.0D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.582623 3 C s 130 7.329947 5 C s
# 213 -6.740841 8 C s 97 -6.185064 4 O s
# 72 -5.349461 3 C s 214 4.134731 8 C px
# 39 -3.198334 2 O s 127 2.985959 5 C px
# 129 2.958707 5 C pz 216 2.853981 8 C pz
#
# Vector 163 Occ=0.000000D+00 E= 1.335516D+00
# MO Center= 9.3D-01, 8.8D-03, 1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 8.645413 8 C s 72 5.930672 3 C s
# 126 -5.692797 5 C s 130 -3.748208 5 C s
# 97 3.421404 4 O s 352 -3.297163 15 H s
# 131 2.668375 5 C px 128 2.436466 5 C py
# 68 2.354449 3 C s 304 2.188805 11 O s
#
# Vector 164 Occ=0.000000D+00 E= 1.344970D+00
# MO Center= 2.0D-01, 2.1D-01, 1.5D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.644567 8 C s 213 -4.910524 8 C s
# 130 -4.362955 5 C s 72 -3.004190 3 C s
# 275 -2.877268 10 F s 126 2.550123 5 C s
# 155 2.475739 6 F s 216 2.054041 8 C pz
# 232 2.002035 8 C dzz 39 1.976838 2 O s
#
# Vector 165 Occ=0.000000D+00 E= 1.366219D+00
# MO Center= 3.3D-01, 2.7D-01, 2.0D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.211931 3 C s 126 -4.359103 5 C s
# 271 -2.998597 10 F s 130 2.510045 5 C s
# 246 -2.492115 9 F s 73 -2.331384 3 C px
# 14 -2.041470 1 C s 127 1.916965 5 C px
# 184 1.789963 7 F s 216 1.788286 8 C pz
#
# Vector 166 Occ=0.000000D+00 E= 1.378602D+00
# MO Center= -3.1D-02, -2.3D-01, 4.0D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.712625 5 C s 68 8.839758 3 C s
# 217 -8.597567 8 C s 73 -5.714660 3 C px
# 14 -5.099088 1 C s 213 4.526515 8 C s
# 126 -4.002237 5 C s 72 -3.261527 3 C s
# 43 -3.123840 2 O s 74 -2.950241 3 C py
#
# Vector 167 Occ=0.000000D+00 E= 1.382237D+00
# MO Center= 7.0D-01, 1.7D-01, -1.7D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.481686 8 C s 213 6.925531 8 C s
# 130 -6.164695 5 C s 68 5.957812 3 C s
# 126 -5.017677 5 C s 184 -4.153854 7 F s
# 275 -3.445379 10 F s 242 3.393128 9 F s
# 72 -2.793626 3 C s 209 -2.732188 8 C s
#
# Vector 168 Occ=0.000000D+00 E= 1.394109D+00
# MO Center= 5.7D-01, -1.7D-01, -2.6D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.934036 3 C s 242 3.736118 9 F s
# 39 3.349254 2 O s 43 -2.926439 2 O s
# 352 2.652161 15 H s 300 -2.352971 11 O s
# 271 -2.265291 10 F s 159 2.113806 6 F s
# 214 -2.051810 8 C px 216 2.015390 8 C pz
#
# Vector 169 Occ=0.000000D+00 E= 1.397861D+00
# MO Center= 1.2D+00, 4.3D-01, 2.2D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.214446 5 C s 72 -12.190859 3 C s
# 217 -9.428754 8 C s 126 -4.361400 5 C s
# 242 -4.120879 9 F s 73 -3.920985 3 C px
# 133 3.075736 5 C pz 188 -2.804723 7 F s
# 215 2.593725 8 C py 271 -2.225604 10 F s
#
# Vector 170 Occ=0.000000D+00 E= 1.406265D+00
# MO Center= -1.4D+00, -1.6D-01, -3.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.559236 5 C s 72 -9.784506 3 C s
# 68 6.687045 3 C s 73 -5.284869 3 C px
# 213 -4.955978 8 C s 126 -3.645441 5 C s
# 12 -3.005154 1 C py 331 2.441987 13 H s
# 127 2.361664 5 C px 332 2.367305 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 1.411054D+00
# MO Center= -1.3D+00, -6.1D-01, -8.5D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.439552 5 C s 126 4.917803 5 C s
# 213 4.890499 8 C s 217 -3.960531 8 C s
# 13 3.160672 1 C pz 341 -3.089031 14 H s
# 74 -2.748889 3 C py 101 -2.452064 4 O s
# 69 -2.152982 3 C px 73 -2.107158 3 C px
#
# Vector 172 Occ=0.000000D+00 E= 1.418919D+00
# MO Center= -4.8D-01, 4.0D-02, 6.8D-03, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.522888 5 C s 72 -9.018206 3 C s
# 73 -5.348504 3 C px 10 -4.901312 1 C s
# 14 -3.146517 1 C s 68 3.021264 3 C s
# 39 -2.449171 2 O s 97 2.378404 4 O s
# 331 -2.116030 13 H s 242 -1.981392 9 F s
#
# Vector 173 Occ=0.000000D+00 E= 1.425602D+00
# MO Center= 1.3D-01, 2.3D-01, -4.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.374787 5 C s 217 -10.332324 8 C s
# 68 6.095196 3 C s 184 4.161714 7 F s
# 72 -3.675666 3 C s 73 -3.468824 3 C px
# 14 -3.274300 1 C s 133 3.251175 5 C pz
# 214 3.073148 8 C px 101 -3.055814 4 O s
#
# Vector 174 Occ=0.000000D+00 E= 1.433446D+00
# MO Center= 2.9D-01, -1.4D-02, -5.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.155044 1 C s 130 6.506403 5 C s
# 126 5.304302 5 C s 97 5.063312 4 O s
# 217 -4.607429 8 C s 68 -3.392408 3 C s
# 43 -3.233348 2 O s 127 -2.967496 5 C px
# 159 -2.979313 6 F s 70 -2.769742 3 C py
#
# Vector 175 Occ=0.000000D+00 E= 1.451186D+00
# MO Center= 3.9D-01, 2.7D-01, -2.6D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.559747 5 C s 68 6.033530 3 C s
# 72 -5.561335 3 C s 188 -2.990539 7 F s
# 184 2.593411 7 F s 64 -2.439114 3 C s
# 97 2.415641 4 O s 43 -2.082008 2 O s
# 85 -1.886448 3 C dyy 87 -1.887870 3 C dzz
#
# Vector 176 Occ=0.000000D+00 E= 1.458686D+00
# MO Center= 1.1D-01, -2.3D-01, -9.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 19.649522 3 C s 130 -16.865327 5 C s
# 72 11.745127 3 C s 10 8.794031 1 C s
# 43 -8.653829 2 O s 217 7.831942 8 C s
# 126 -6.744192 5 C s 213 6.479058 8 C s
# 64 -4.439409 3 C s 159 3.310763 6 F s
#
# Vector 177 Occ=0.000000D+00 E= 1.467172D+00
# MO Center= 3.5D-01, 1.7D-01, -8.1D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.629665 5 C s 126 -4.755908 5 C s
# 39 -3.464394 2 O s 217 -3.399104 8 C s
# 97 3.309459 4 O s 70 -2.380669 3 C py
# 10 -2.337285 1 C s 242 2.295268 9 F s
# 71 -2.235318 3 C pz 219 -2.178249 8 C py
#
# Vector 178 Occ=0.000000D+00 E= 1.480966D+00
# MO Center= -1.1D+00, -2.1D-01, -4.3D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 16.682280 1 C s 126 10.140199 5 C s
# 6 -5.910700 1 C s 213 -5.675443 8 C s
# 130 -5.057904 5 C s 29 -4.941491 1 C dzz
# 155 -4.935653 6 F s 24 -4.189907 1 C dxx
# 27 -4.092856 1 C dyy 72 3.541434 3 C s
#
# Vector 179 Occ=0.000000D+00 E= 1.496214D+00
# MO Center= 3.5D-01, 3.4D-01, 1.5D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -5.305031 3 C s 68 4.846592 3 C s
# 217 4.460611 8 C s 10 -4.214272 1 C s
# 271 3.763851 10 F s 213 -3.433335 8 C s
# 184 -3.143495 7 F s 215 -3.145765 8 C py
# 126 2.983412 5 C s 73 -2.772496 3 C px
#
# Vector 180 Occ=0.000000D+00 E= 1.505130D+00
# MO Center= -1.0D+00, -1.9D-01, -5.6D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.854795 5 C s 10 11.674035 1 C s
# 72 -11.321128 3 C s 126 -5.675669 5 C s
# 73 -5.444560 3 C px 131 -4.434160 5 C px
# 217 -4.378822 8 C s 68 3.592827 3 C s
# 155 3.501162 6 F s 43 -3.371975 2 O s
#
# Vector 181 Occ=0.000000D+00 E= 1.515603D+00
# MO Center= 1.9D-01, 1.5D-01, 1.8D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.075991 5 C s 10 -6.079465 1 C s
# 213 -2.918922 8 C s 214 2.726064 8 C px
# 122 -2.470435 5 C s 130 -2.371762 5 C s
# 242 -2.265086 9 F s 145 -2.139854 5 C dzz
# 6 2.126512 1 C s 127 -2.084825 5 C px
#
# Vector 182 Occ=0.000000D+00 E= 1.540995D+00
# MO Center= 1.6D-01, 2.0D-01, -2.5D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.367814 5 C s 130 13.140300 5 C s
# 213 6.197103 8 C s 159 -5.976446 6 F s
# 122 -5.643107 5 C s 68 -5.600702 3 C s
# 72 -5.300936 3 C s 188 -4.417274 7 F s
# 143 -4.324401 5 C dyy 145 -4.260690 5 C dzz
#
# Vector 183 Occ=0.000000D+00 E= 1.552264D+00
# MO Center= -7.4D-01, -1.6D-01, 1.0D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.794140 5 C s 10 -5.545992 1 C s
# 72 -4.915479 3 C s 43 4.314045 2 O s
# 6 4.062934 1 C s 122 -3.367557 5 C s
# 11 -3.323009 1 C px 140 -3.176256 5 C dxx
# 68 -3.060776 3 C s 300 2.853774 11 O s
#
# Vector 184 Occ=0.000000D+00 E= 1.584067D+00
# MO Center= -1.9D-01, -1.6D-01, -2.1D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.160297 1 C s 68 -5.556612 3 C s
# 6 -5.114110 1 C s 213 4.872107 8 C s
# 44 4.391607 2 O px 43 -4.339035 2 O s
# 128 3.645726 5 C py 159 -3.608734 6 F s
# 11 3.402662 1 C px 29 -3.287557 1 C dzz
#
# Vector 185 Occ=0.000000D+00 E= 1.589940D+00
# MO Center= 1.4D-01, 2.9D-01, 1.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.512888 5 C s 72 -9.001841 3 C s
# 213 8.190657 8 C s 68 -7.398657 3 C s
# 126 6.906897 5 C s 159 -4.179677 6 F s
# 129 -3.677432 5 C pz 304 -3.406748 11 O s
# 271 3.188272 10 F s 155 -3.063452 6 F s
#
# Vector 186 Occ=0.000000D+00 E= 1.607732D+00
# MO Center= 4.5D-01, -3.5D-02, 1.2D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 27.027073 8 C s 68 -16.202938 3 C s
# 130 8.574142 5 C s 72 -7.775692 3 C s
# 209 -7.077118 8 C s 126 -6.017931 5 C s
# 227 -5.277522 8 C dxx 230 -5.122413 8 C dyy
# 275 -4.809902 10 F s 214 -4.300896 8 C px
#
# Vector 187 Occ=0.000000D+00 E= 1.622846D+00
# MO Center= -3.1D-01, -2.7D-01, 1.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 17.972560 8 C s 126 -8.181653 5 C s
# 217 6.620472 8 C s 72 -5.441475 3 C s
# 10 -4.576745 1 C s 209 -4.427844 8 C s
# 304 -4.195729 11 O s 6 3.492452 1 C s
# 232 -3.405612 8 C dzz 188 3.189959 7 F s
#
# Vector 188 Occ=0.000000D+00 E= 1.627386D+00
# MO Center= 7.1D-01, 2.9D-01, -4.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.070862 3 C s 213 5.996517 8 C s
# 126 4.216313 5 C s 39 -3.890866 2 O s
# 43 -3.620605 2 O s 97 3.508835 4 O s
# 217 3.364841 8 C s 70 -3.193135 3 C py
# 242 -2.942325 9 F s 10 2.805063 1 C s
#
# Vector 189 Occ=0.000000D+00 E= 1.649094D+00
# MO Center= -9.2D-01, 2.4D-01, 8.4D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 11.767060 8 C s 126 -8.214651 5 C s
# 68 -5.671577 3 C s 72 -4.087880 3 C s
# 64 2.524530 3 C s 300 -2.531668 11 O s
# 10 2.433299 1 C s 129 -2.418976 5 C pz
# 128 2.174692 5 C py 82 2.021577 3 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 1.675242D+00
# MO Center= -1.4D+00, -4.3D-01, -1.3D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.861900 1 C s 213 10.693787 8 C s
# 6 -8.232269 1 C s 29 -5.340202 1 C dzz
# 27 -4.891391 1 C dyy 43 -4.366261 2 O s
# 24 -3.438968 1 C dxx 11 3.249600 1 C px
# 69 3.260176 3 C px 44 3.141751 2 O px
#
# Vector 191 Occ=0.000000D+00 E= 1.702480D+00
# MO Center= -9.1D-03, 2.0D-01, 3.5D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.082603 8 C s 39 4.777465 2 O s
# 97 -4.475909 4 O s 70 3.935162 3 C py
# 10 3.687120 1 C s 184 -3.544533 7 F s
# 271 -3.167623 10 F s 71 3.076328 3 C pz
# 68 -2.916515 3 C s 217 2.898735 8 C s
#
# Vector 192 Occ=0.000000D+00 E= 1.720046D+00
# MO Center= -4.2D-01, 2.0D-02, -1.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.060530 5 C s 213 -10.462056 8 C s
# 68 -8.520636 3 C s 122 -5.682182 5 C s
# 143 -4.622686 5 C dyy 10 -4.398002 1 C s
# 140 -3.904787 5 C dxx 159 -3.712456 6 F s
# 43 3.605905 2 O s 145 -3.539560 5 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 1.800993D+00
# MO Center= -7.8D-01, 6.4D-02, 1.5D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.046059 5 C s 68 -7.552171 3 C s
# 213 -6.229435 8 C s 122 -5.257028 5 C s
# 145 -3.802987 5 C dzz 143 -3.652231 5 C dyy
# 140 -3.375497 5 C dxx 10 3.198429 1 C s
# 188 -2.417005 7 F s 64 2.317075 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 1.838573D+00
# MO Center= 4.8D-01, -4.6D-01, 2.9D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.020287 5 C s 72 -3.505520 3 C s
# 155 2.712300 6 F s 128 2.470528 5 C py
# 217 -2.328240 8 C s 73 -1.978557 3 C px
# 129 1.954475 5 C pz 188 -1.789080 7 F s
# 159 1.384481 6 F s 213 1.262007 8 C s
#
# Vector 195 Occ=0.000000D+00 E= 1.846306D+00
# MO Center= 5.0D-01, -8.0D-01, 3.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.671860 5 C s 68 -5.250402 3 C s
# 213 -4.467652 8 C s 214 -3.332246 8 C px
# 246 3.034859 9 F s 122 -2.374405 5 C s
# 143 -1.972339 5 C dyy 128 -1.694522 5 C py
# 242 1.654853 9 F s 216 1.616099 8 C pz
#
# Vector 196 Occ=0.000000D+00 E= 1.903005D+00
# MO Center= -8.4D-01, -3.0D-01, -1.6D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.400379 5 C s 213 -5.507959 8 C s
# 68 -3.063650 3 C s 128 -3.003126 5 C py
# 122 -2.952658 5 C s 130 -2.874478 5 C s
# 143 -2.346111 5 C dyy 155 -2.166726 6 F s
# 184 1.730591 7 F s 72 1.628403 3 C s
#
# Vector 197 Occ=0.000000D+00 E= 1.926242D+00
# MO Center= 6.2D-01, -4.8D-01, 3.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.748442 8 C s 130 -5.107783 5 C s
# 217 3.385208 8 C s 209 -2.210971 8 C s
# 275 -2.164080 10 F s 184 -2.045768 7 F s
# 230 -1.877316 8 C dyy 128 1.642567 5 C py
# 68 1.565777 3 C s 232 -1.447781 8 C dzz
#
# Vector 198 Occ=0.000000D+00 E= 1.990162D+00
# MO Center= 1.4D-01, 5.4D-01, -2.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.752035 5 C s 39 -3.378566 2 O s
# 184 -2.931537 7 F s 130 -2.507378 5 C s
# 217 2.359426 8 C s 128 2.260533 5 C py
# 10 1.849850 1 C s 70 -1.733201 3 C py
# 271 -1.711725 10 F s 213 1.551498 8 C s
#
# Vector 199 Occ=0.000000D+00 E= 2.001016D+00
# MO Center= -7.1D-01, 2.3D-02, 7.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.683092 8 C s 68 -2.895614 3 C s
# 130 2.826835 5 C s 126 2.090034 5 C s
# 209 -1.377495 8 C s 155 -1.346898 6 F s
# 159 -1.291226 6 F s 129 -1.195873 5 C pz
# 72 -1.180261 3 C s 128 -1.094204 5 C py
#
# Vector 200 Occ=0.000000D+00 E= 2.019222D+00
# MO Center= 1.1D+00, 1.8D-01, 3.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 127 1.968756 5 C px 126 -1.752833 5 C s
# 155 -1.674076 6 F s 213 -1.658777 8 C s
# 130 -1.647028 5 C s 10 -1.504224 1 C s
# 129 -1.343571 5 C pz 217 1.297371 8 C s
# 43 1.270665 2 O s 69 1.190982 3 C px
#
# Vector 201 Occ=0.000000D+00 E= 2.039827D+00
# MO Center= 7.5D-01, 3.6D-01, -5.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.039756 5 C s 213 2.404625 8 C s
# 217 2.357209 8 C s 97 -2.206399 4 O s
# 215 -2.174595 8 C py 304 -2.164850 11 O s
# 72 -2.046300 3 C s 68 -1.431323 3 C s
# 184 -1.340824 7 F s 69 -1.323074 3 C px
#
# Vector 202 Occ=0.000000D+00 E= 2.054863D+00
# MO Center= 9.0D-01, -1.5D-01, 5.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.309513 5 C s 300 5.138929 11 O s
# 351 -3.181694 15 H s 155 -2.376651 6 F s
# 301 2.230607 11 O px 10 -2.068341 1 C s
# 122 -1.889747 5 C s 216 1.896698 8 C pz
# 215 1.832442 8 C py 128 -1.737693 5 C py
#
# Vector 203 Occ=0.000000D+00 E= 2.080850D+00
# MO Center= 5.9D-01, 2.6D-01, -4.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.939940 8 C s 126 -3.046361 5 C s
# 300 -2.851189 11 O s 10 2.589054 1 C s
# 68 -2.150740 3 C s 14 1.960863 1 C s
# 128 1.889051 5 C py 39 -1.823966 2 O s
# 40 1.355069 2 O px 130 -1.343255 5 C s
#
# Vector 204 Occ=0.000000D+00 E= 2.107318D+00
# MO Center= 9.8D-01, 9.9D-02, 3.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.400817 5 C s 213 3.324893 8 C s
# 130 3.266001 5 C s 68 -2.492193 3 C s
# 97 -2.353531 4 O s 69 -2.036678 3 C px
# 39 -1.869755 2 O s 122 -1.614986 5 C s
# 217 -1.497263 8 C s 10 1.379800 1 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.147028D+00
# MO Center= -3.5D-01, 1.1D-01, -2.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.322168 3 C s 129 2.043031 5 C pz
# 85 -1.702965 3 C dyy 214 1.662490 8 C px
# 215 -1.592719 8 C py 126 -1.483321 5 C s
# 69 1.394312 3 C px 64 -1.381966 3 C s
# 128 1.387690 5 C py 304 -1.227786 11 O s
#
# Vector 206 Occ=0.000000D+00 E= 2.188567D+00
# MO Center= 9.2D-02, 5.5D-01, -1.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.843500 8 C s 68 -5.745006 3 C s
# 10 -3.592291 1 C s 39 3.405074 2 O s
# 127 -3.029309 5 C px 217 -3.002540 8 C s
# 126 -2.571034 5 C s 209 -2.369011 8 C s
# 97 2.069637 4 O s 43 1.864356 2 O s
#
# Vector 207 Occ=0.000000D+00 E= 2.238620D+00
# MO Center= 7.4D-01, 5.8D-01, -2.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.684062 5 C s 213 5.701467 8 C s
# 72 -3.327922 3 C s 68 2.218039 3 C s
# 242 -2.141535 9 F s 10 2.061716 1 C s
# 126 -1.719969 5 C s 129 -1.589948 5 C pz
# 159 -1.521849 6 F s 39 -1.406996 2 O s
#
# Vector 208 Occ=0.000000D+00 E= 2.254380D+00
# MO Center= 7.4D-01, -5.1D-01, 3.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.460452 5 C s 300 -7.556672 11 O s
# 215 -4.246932 8 C py 130 -4.107422 5 C s
# 217 3.387083 8 C s 213 3.165319 8 C s
# 68 -3.119557 3 C s 302 -2.934117 11 O py
# 304 -2.777242 11 O s 39 2.363941 2 O s
#
# Vector 209 Occ=0.000000D+00 E= 2.272938D+00
# MO Center= 7.4D-01, 1.7D-02, 4.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.415630 5 C s 72 3.069741 3 C s
# 217 -2.684569 8 C s 68 -2.472017 3 C s
# 351 1.582072 15 H s 246 -1.534512 9 F s
# 184 -1.470725 7 F s 122 -1.456802 5 C s
# 39 1.380585 2 O s 140 -1.343697 5 C dxx
#
# Vector 210 Occ=0.000000D+00 E= 2.292389D+00
# MO Center= -7.1D-01, -1.6D-01, -3.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.774872 2 O s 130 5.751388 5 C s
# 300 5.374490 11 O s 10 -4.037789 1 C s
# 14 -2.989381 1 C s 72 -2.528097 3 C s
# 126 -2.033713 5 C s 351 -1.937331 15 H s
# 215 1.865343 8 C py 217 -1.860154 8 C s
#
# Vector 211 Occ=0.000000D+00 E= 2.323842D+00
# MO Center= 3.6D-01, 3.1D-02, -3.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.172969 11 O s 39 -2.231540 2 O s
# 10 1.785521 1 C s 83 -1.706885 3 C dxy
# 188 -1.595079 7 F s 14 1.578335 1 C s
# 215 1.260824 8 C py 126 1.071157 5 C s
# 230 -1.053987 8 C dyy 155 -1.043884 6 F s
#
# Vector 212 Occ=0.000000D+00 E= 2.360761D+00
# MO Center= 1.0D+00, -6.3D-01, 3.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 5.232890 15 H s 217 -3.876019 8 C s
# 126 -3.330972 5 C s 302 3.314502 11 O py
# 128 3.164624 5 C py 304 3.110836 11 O s
# 215 2.675152 8 C py 301 -2.601867 11 O px
# 213 -2.388535 8 C s 72 2.353583 3 C s
#
# Vector 213 Occ=0.000000D+00 E= 2.384890D+00
# MO Center= -3.8D-01, -2.8D-01, 8.0D-03, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.270058 2 O s 126 -6.373262 5 C s
# 72 4.674303 3 C s 217 -4.385156 8 C s
# 70 3.934208 3 C py 351 3.083661 15 H s
# 71 2.535762 3 C pz 41 2.490341 2 O py
# 300 -2.386877 11 O s 40 2.162855 2 O px
#
# Vector 214 Occ=0.000000D+00 E= 2.423326D+00
# MO Center= 1.1D-01, -3.0D-01, -1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.485433 11 O s 351 -3.480866 15 H s
# 130 -3.077023 5 C s 68 -2.317017 3 C s
# 72 2.076252 3 C s 213 1.936775 8 C s
# 301 1.801905 11 O px 39 1.766888 2 O s
# 40 1.684386 2 O px 41 1.593191 2 O py
#
# Vector 215 Occ=0.000000D+00 E= 2.465005D+00
# MO Center= 5.2D-01, -9.3D-02, -9.0D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.913366 3 C s 213 -2.934384 8 C s
# 39 -2.624966 2 O s 72 2.461275 3 C s
# 70 -1.902281 3 C py 214 1.902940 8 C px
# 304 1.649560 11 O s 130 -1.551481 5 C s
# 41 -1.514780 2 O py 10 -1.466863 1 C s
#
# Vector 216 Occ=0.000000D+00 E= 2.535341D+00
# MO Center= 6.4D-01, -1.4D-01, 2.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.839811 5 C s 72 -2.669019 3 C s
# 271 -2.050022 10 F s 216 1.990268 8 C pz
# 275 -1.665579 10 F s 122 -1.656446 5 C s
# 69 -1.534048 3 C px 145 -1.455491 5 C dzz
# 304 1.430315 11 O s 73 -1.398515 3 C px
#
# Vector 217 Occ=0.000000D+00 E= 2.549919D+00
# MO Center= -9.0D-03, 2.5D-02, 6.1D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.497165 4 O s 242 2.439957 9 F s
# 214 -2.173738 8 C px 68 -2.161994 3 C s
# 216 1.766032 8 C pz 246 1.619447 9 F s
# 275 -1.484336 10 F s 70 -1.444117 3 C py
# 331 1.367807 13 H s 155 1.344704 6 F s
#
# Vector 218 Occ=0.000000D+00 E= 2.562812D+00
# MO Center= 4.8D-03, 3.2D-01, 3.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.652032 4 O s 128 -2.717710 5 C py
# 130 2.636763 5 C s 304 -2.293184 11 O s
# 213 2.236298 8 C s 216 -2.055656 8 C pz
# 184 1.991224 7 F s 271 1.940768 10 F s
# 99 -1.893383 4 O py 64 -1.878900 3 C s
#
# Vector 219 Occ=0.000000D+00 E= 2.579131D+00
# MO Center= -5.8D-01, 2.4D-01, 4.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.513161 4 O s 126 -3.983774 5 C s
# 71 -2.609849 3 C pz 86 -2.549674 3 C dyz
# 70 -2.476400 3 C py 64 -2.372980 3 C s
# 69 2.375039 3 C px 98 2.273091 4 O px
# 101 2.192763 4 O s 100 -1.958180 4 O pz
#
# Vector 220 Occ=0.000000D+00 E= 2.609738D+00
# MO Center= -1.2D+00, -1.6D-01, 6.1D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.381831 4 O s 72 4.392890 3 C s
# 214 -2.776089 8 C px 68 -2.457814 3 C s
# 331 -2.271959 13 H s 242 2.247535 9 F s
# 130 -1.979899 5 C s 216 1.982794 8 C pz
# 71 -1.951802 3 C pz 271 -1.830743 10 F s
#
# Vector 221 Occ=0.000000D+00 E= 2.627326D+00
# MO Center= 2.5D-01, 1.5D-01, -2.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -3.044895 5 C s 128 2.932865 5 C py
# 129 2.463398 5 C pz 97 2.358524 4 O s
# 184 -2.258167 7 F s 300 -2.245751 11 O s
# 155 2.177075 6 F s 213 1.973252 8 C s
# 71 -1.928788 3 C pz 159 1.866385 6 F s
#
# Vector 222 Occ=0.000000D+00 E= 2.671197D+00
# MO Center= -5.8D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.275499 8 C s 72 -4.278064 3 C s
# 214 2.456854 8 C px 73 -2.424028 3 C px
# 97 2.435082 4 O s 82 -2.105095 3 C dxx
# 242 -2.003508 9 F s 131 -1.924898 5 C px
# 86 1.727712 3 C dyz 99 -1.734759 4 O py
#
# Vector 223 Occ=0.000000D+00 E= 2.713344D+00
# MO Center= -1.6D+00, -7.4D-01, -3.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 321 3.362521 12 H s 130 3.183223 5 C s
# 73 -2.123380 3 C px 72 -2.049734 3 C s
# 155 1.806941 6 F s 43 1.710496 2 O s
# 12 1.529777 1 C py 13 1.457157 1 C pz
# 101 -1.319143 4 O s 129 1.249368 5 C pz
#
# Vector 224 Occ=0.000000D+00 E= 2.743046D+00
# MO Center= 3.0D-01, 4.3D-01, -2.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.911262 8 C s 126 -3.539901 5 C s
# 184 -3.415910 7 F s 130 3.205430 5 C s
# 128 2.933513 5 C py 122 2.709259 5 C s
# 143 2.402394 5 C dyy 39 2.379420 2 O s
# 72 -2.247012 3 C s 129 -2.152164 5 C pz
#
# Vector 225 Occ=0.000000D+00 E= 2.752578D+00
# MO Center= -1.7D-01, -6.5D-01, 1.3D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.944247 3 C s 97 3.750245 4 O s
# 217 -3.153319 8 C s 43 -2.613040 2 O s
# 70 -2.546527 3 C py 130 -2.490928 5 C s
# 73 2.421228 3 C px 321 -2.346443 12 H s
# 351 -1.928280 15 H s 131 1.881849 5 C px
#
# Vector 226 Occ=0.000000D+00 E= 2.830009D+00
# MO Center= 2.9D-01, 2.7D-01, -3.1D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.559476 3 C s 130 -2.774868 5 C s
# 68 -2.611592 3 C s 144 -2.479744 5 C dyz
# 69 -2.115598 3 C px 155 1.869742 6 F s
# 351 1.712932 15 H s 242 1.642384 9 F s
# 128 1.573236 5 C py 214 -1.458628 8 C px
#
# Vector 227 Occ=0.000000D+00 E= 2.863606D+00
# MO Center= 5.9D-01, 1.1D-02, 1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.984781 3 C s 126 3.820222 5 C s
# 130 -3.682697 5 C s 231 2.332718 8 C dyz
# 43 -2.186658 2 O s 271 -1.984630 10 F s
# 145 -1.955765 5 C dzz 155 1.874775 6 F s
# 97 1.797053 4 O s 209 1.804539 8 C s
#
# Vector 228 Occ=0.000000D+00 E= 2.890656D+00
# MO Center= -1.4D-01, -5.5D-02, -2.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.453136 3 C s 39 4.346905 2 O s
# 213 3.330736 8 C s 300 -3.089314 11 O s
# 68 -2.943273 3 C s 126 2.813247 5 C s
# 83 -2.631809 3 C dxy 141 -2.348873 5 C dxy
# 321 2.177474 12 H s 101 -2.057389 4 O s
#
# Vector 229 Occ=0.000000D+00 E= 3.001334D+00
# MO Center= -6.7D-01, 8.7D-02, -1.3D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.561526 2 O s 68 -2.829057 3 C s
# 10 -2.280919 1 C s 213 1.939776 8 C s
# 300 -1.747714 11 O s 341 1.735576 14 H s
# 130 -1.693714 5 C s 97 1.631098 4 O s
# 242 -1.501807 9 F s 101 1.461257 4 O s
#
# Vector 230 Occ=0.000000D+00 E= 3.004322D+00
# MO Center= -1.7D+00, -6.3D-01, -4.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.336211 2 O s 130 4.656109 5 C s
# 43 -3.549754 2 O s 97 -3.303578 4 O s
# 217 -2.746112 8 C s 14 2.417291 1 C s
# 58 -2.301397 2 O dzz 56 -2.287950 2 O dyy
# 126 -2.280859 5 C s 321 2.040614 12 H s
#
# Vector 231 Occ=0.000000D+00 E= 3.037911D+00
# MO Center= 2.1D-01, 1.2D-01, 1.3D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.729735 3 C s 217 -2.731820 8 C s
# 10 2.227741 1 C s 126 -1.878656 5 C s
# 101 -1.861580 4 O s 228 -1.746685 8 C dxy
# 68 1.657979 3 C s 83 -1.487479 3 C dxy
# 141 -1.483739 5 C dxy 271 1.299083 10 F s
#
# Vector 232 Occ=0.000000D+00 E= 3.066433D+00
# MO Center= -4.8D-03, -2.6D-01, 2.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.585404 3 C s 39 -3.415440 2 O s
# 68 3.135154 3 C s 217 -3.049109 8 C s
# 10 2.953323 1 C s 130 -2.345549 5 C s
# 43 -1.963533 2 O s 341 -1.955189 14 H s
# 321 -1.884333 12 H s 229 1.733209 8 C dxz
#
# Vector 233 Occ=0.000000D+00 E= 3.111977D+00
# MO Center= -2.0D+00, -4.9D-01, -5.0D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 4.002345 14 H s 331 3.866558 13 H s
# 43 3.649478 2 O s 126 3.545317 5 C s
# 6 -3.061000 1 C s 72 -3.052719 3 C s
# 68 -3.024323 3 C s 217 2.804692 8 C s
# 10 -2.780242 1 C s 130 -2.349868 5 C s
#
# Vector 234 Occ=0.000000D+00 E= 3.133251D+00
# MO Center= -3.0D+00, -8.8D-01, -1.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.018050 13 H s 341 -1.918646 14 H s
# 72 -1.046424 3 C s 213 1.049725 8 C s
# 13 1.038218 1 C pz 97 -1.003163 4 O s
# 68 -0.982678 3 C s 25 0.929433 1 C dxy
# 29 0.898316 1 C dzz 43 0.778365 2 O s
#
# Vector 235 Occ=0.000000D+00 E= 3.174118D+00
# MO Center= -1.5D+00, 1.2D-02, 2.3D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.065889 4 O s 130 3.008981 5 C s
# 101 -2.830876 4 O s 126 -2.360286 5 C s
# 300 2.332435 11 O s 217 -2.201826 8 C s
# 111 -2.021378 4 O dxx 39 1.986947 2 O s
# 116 -1.926749 4 O dzz 72 1.885346 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 3.205910D+00
# MO Center= -1.1D+00, -5.7D-01, -8.8D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.079644 11 O s 213 -4.266910 8 C s
# 130 3.397122 5 C s 126 2.884394 5 C s
# 72 -2.161666 3 C s 304 -1.932170 11 O s
# 155 1.732644 6 F s 184 1.654468 7 F s
# 10 -1.638759 1 C s 73 -1.542519 3 C px
#
# Vector 237 Occ=0.000000D+00 E= 3.251085D+00
# MO Center= -1.6D+00, 2.9D-03, 5.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.452990 4 O s 217 -4.311802 8 C s
# 130 4.058886 5 C s 126 -3.154560 5 C s
# 101 -1.788258 4 O s 213 1.791490 8 C s
# 72 1.693896 3 C s 116 -1.698072 4 O dzz
# 114 -1.632205 4 O dyy 304 1.632655 11 O s
#
# Vector 238 Occ=0.000000D+00 E= 3.300694D+00
# MO Center= -1.9D-01, -1.0D+00, 2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.847496 11 O s 217 4.182297 8 C s
# 304 -4.113453 11 O s 97 -3.988426 4 O s
# 126 -3.794251 5 C s 68 3.680063 3 C s
# 314 -2.184386 11 O dxx 317 -2.090941 11 O dyy
# 319 -2.022795 11 O dzz 122 1.563942 5 C s
#
# Vector 239 Occ=0.000000D+00 E= 3.317126D+00
# MO Center= -1.1D+00, -2.2D-01, -3.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 321 1.781302 12 H s 6 -1.602450 1 C s
# 242 -1.418306 9 F s 27 -1.355375 1 C dyy
# 331 1.239085 13 H s 97 1.160706 4 O s
# 126 1.153515 5 C s 155 -1.101900 6 F s
# 84 -1.082432 3 C dxz 217 0.986984 8 C s
#
# Vector 240 Occ=0.000000D+00 E= 3.339598D+00
# MO Center= -5.0D-01, -9.3D-02, -2.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.499899 3 C s 130 -4.314062 5 C s
# 213 -3.402291 8 C s 300 2.958591 11 O s
# 155 2.327269 6 F s 39 -2.224709 2 O s
# 68 2.195584 3 C s 184 2.076196 7 F s
# 10 1.572823 1 C s 73 1.490731 3 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.349356D+00
# MO Center= -1.3D+00, -1.6D-01, -1.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.301432 3 C s 217 2.036346 8 C s
# 300 1.931129 11 O s 126 -1.636120 5 C s
# 321 1.620010 12 H s 10 1.610796 1 C s
# 6 -1.598153 1 C s 213 -1.553770 8 C s
# 27 -1.281124 1 C dyy 304 -1.113624 11 O s
#
# Vector 242 Occ=0.000000D+00 E= 3.400537D+00
# MO Center= -1.0D+00, -3.7D-01, -6.6D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.155122 1 C s 39 -4.200852 2 O s
# 300 -3.266459 11 O s 72 -2.839719 3 C s
# 6 -2.375751 1 C s 128 2.314144 5 C py
# 213 2.281340 8 C s 11 2.090275 1 C px
# 14 2.055084 1 C s 29 -1.802352 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.445568D+00
# MO Center= 1.8D-01, -1.2D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.895108 2 O s 300 1.640800 11 O s
# 130 1.434420 5 C s 215 1.423374 8 C py
# 229 1.260622 8 C dxz 143 -1.163713 5 C dyy
# 214 -1.162546 8 C px 97 -1.123349 4 O s
# 228 -0.937390 8 C dxy 271 -0.941715 10 F s
#
# Vector 244 Occ=0.000000D+00 E= 3.453481D+00
# MO Center= -1.4D+00, -4.6D-01, -9.2D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.049292 11 O s 68 -1.456111 3 C s
# 28 1.411007 1 C dyz 214 1.136810 8 C px
# 10 1.050393 1 C s 14 1.053735 1 C s
# 26 -1.034836 1 C dxz 217 1.010601 8 C s
# 13 -1.004161 1 C pz 69 -0.977265 3 C px
#
# Vector 245 Occ=0.000000D+00 E= 3.473033D+00
# MO Center= -2.4D-01, -2.4D-01, 1.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.516920 3 C s 130 3.391106 5 C s
# 10 -3.131324 1 C s 14 -2.080034 1 C s
# 229 -2.022128 8 C dxz 128 -1.910918 5 C py
# 213 -1.790905 8 C s 72 -1.675971 3 C s
# 44 -1.484018 2 O px 155 -1.419413 6 F s
#
# Vector 246 Occ=0.000000D+00 E= 3.500583D+00
# MO Center= 5.2D-01, -2.2D-01, 2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 231 -2.856993 8 C dyz 39 -2.769145 2 O s
# 10 2.607680 1 C s 216 -2.454811 8 C pz
# 127 -2.262050 5 C px 213 1.842602 8 C s
# 130 1.510731 5 C s 72 -1.387725 3 C s
# 11 1.342537 1 C px 68 -1.283560 3 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.521186D+00
# MO Center= -2.0D+00, -5.8D-01, -1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.438010 2 O s 341 -2.800610 14 H s
# 9 2.624746 1 C pz 68 -2.172098 3 C s
# 126 2.067801 5 C s 331 1.817332 13 H s
# 13 1.786702 1 C pz 72 1.733348 3 C s
# 129 1.577616 5 C pz 10 -1.504921 1 C s
#
# Vector 248 Occ=0.000000D+00 E= 3.530933D+00
# MO Center= -1.4D+00, -5.7D-01, -9.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 -3.142558 13 H s 39 3.036891 2 O s
# 213 -2.475431 8 C s 8 2.240181 1 C py
# 10 -2.244671 1 C s 97 -1.862839 4 O s
# 11 -1.623602 1 C px 25 -1.572192 1 C dxy
# 126 1.558728 5 C s 12 1.435862 1 C py
#
# Vector 249 Occ=0.000000D+00 E= 3.549778D+00
# MO Center= -5.2D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.154165 3 C s 39 -3.127683 2 O s
# 126 -3.091197 5 C s 144 -2.069353 5 C dyz
# 129 1.893595 5 C pz 43 -1.869124 2 O s
# 10 1.821803 1 C s 127 1.789462 5 C px
# 321 -1.616001 12 H s 97 1.565555 4 O s
#
# Vector 250 Occ=0.000000D+00 E= 3.551757D+00
# MO Center= 7.2D-01, -1.7D-02, 1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.699992 11 O s 215 3.809301 8 C py
# 213 -3.710768 8 C s 271 -2.860089 10 F s
# 232 2.235106 8 C dzz 184 -2.169056 7 F s
# 228 -2.079138 8 C dxy 302 2.064359 11 O py
# 211 1.822818 8 C py 145 -1.811159 5 C dzz
#
# Vector 251 Occ=0.000000D+00 E= 3.583432D+00
# MO Center= 6.5D-01, -1.4D-01, 2.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.943357 5 C s 300 -3.066069 11 O s
# 228 -2.122813 8 C dxy 128 -1.823625 5 C py
# 217 -1.796422 8 C s 142 -1.694130 5 C dxz
# 230 1.552953 8 C dyy 227 -1.488108 8 C dxx
# 127 -1.447742 5 C px 213 1.453417 8 C s
#
# Vector 252 Occ=0.000000D+00 E= 3.611264D+00
# MO Center= -1.1D+00, 2.5D-02, -1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.666389 4 O s 68 -3.344035 3 C s
# 72 2.602646 3 C s 217 -2.235178 8 C s
# 39 -1.968646 2 O s 341 1.695760 14 H s
# 70 -1.613355 3 C py 83 1.529664 3 C dxy
# 71 -1.512740 3 C pz 126 1.443965 5 C s
#
# Vector 253 Occ=0.000000D+00 E= 3.635730D+00
# MO Center= -3.0D-01, 2.7D-02, -2.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 142 2.588210 5 C dxz 217 2.193222 8 C s
# 68 1.968268 3 C s 321 -1.626841 12 H s
# 127 1.596441 5 C px 141 -1.486568 5 C dxy
# 72 -1.246547 3 C s 8 -1.228514 1 C py
# 136 -1.230519 5 C dxz 300 1.200330 11 O s
#
# Vector 254 Occ=0.000000D+00 E= 3.657584D+00
# MO Center= -1.4D+00, -1.8D-01, -2.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.351849 2 O s 130 -5.103404 5 C s
# 68 -4.227491 3 C s 217 2.999905 8 C s
# 126 2.654167 5 C s 43 2.259975 2 O s
# 127 -2.228581 5 C px 213 2.001143 8 C s
# 70 1.948178 3 C py 97 -1.951701 4 O s
#
# Vector 255 Occ=0.000000D+00 E= 3.681749D+00
# MO Center= -7.1D-01, 1.2D-01, -1.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.509935 3 C s 10 -3.212169 1 C s
# 39 2.893496 2 O s 217 -2.152515 8 C s
# 127 2.065276 5 C px 140 -1.979164 5 C dxx
# 122 -1.891758 5 C s 84 -1.871581 3 C dxz
# 141 -1.872130 5 C dxy 65 1.521213 3 C px
#
# Vector 256 Occ=0.000000D+00 E= 3.698323D+00
# MO Center= 3.3D-02, 2.7D-02, -2.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -4.341999 8 C s 130 4.086302 5 C s
# 242 -3.246398 9 F s 300 3.189153 11 O s
# 127 3.014405 5 C px 214 2.904060 8 C px
# 69 2.571448 3 C px 140 -2.206072 5 C dxx
# 68 1.889617 3 C s 72 -1.727883 3 C s
#
# Vector 257 Occ=0.000000D+00 E= 3.733867D+00
# MO Center= -1.1D+00, -1.1D-01, -2.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.407561 1 C s 68 -3.395439 3 C s
# 72 -2.958320 3 C s 321 -2.285930 12 H s
# 217 1.866167 8 C s 141 -1.824305 5 C dxy
# 83 -1.663078 3 C dxy 142 -1.606202 5 C dxz
# 73 -1.530556 3 C px 101 1.280527 4 O s
#
# Vector 258 Occ=0.000000D+00 E= 3.773405D+00
# MO Center= -2.5D+00, -7.2D-01, -2.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.011274 4 O s 39 -2.970247 2 O s
# 14 1.912613 1 C s 70 -1.799063 3 C py
# 71 -1.637719 3 C pz 72 -1.563102 3 C s
# 40 -1.428996 2 O px 10 1.341891 1 C s
# 86 -1.247071 3 C dyz 53 1.208730 2 O dxx
#
# Vector 259 Occ=0.000000D+00 E= 3.789864D+00
# MO Center= -2.2D+00, -5.8D-01, -3.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -4.562546 4 O s 39 4.494220 2 O s
# 72 3.733732 3 C s 83 -2.109391 3 C dxy
# 71 1.981037 3 C pz 217 -1.871161 8 C s
# 70 1.846624 3 C py 68 -1.697735 3 C s
# 127 -1.633704 5 C px 69 -1.423758 3 C px
#
# Vector 260 Occ=0.000000D+00 E= 3.835033D+00
# MO Center= 1.4D+00, -1.5D+00, 6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.109228 5 C s 72 -4.510104 3 C s
# 300 -2.106161 11 O s 242 1.936009 9 F s
# 213 1.857365 8 C s 68 -1.780293 3 C s
# 155 1.610459 6 F s 129 1.432484 5 C pz
# 131 -1.379541 5 C px 227 -1.358996 8 C dxx
#
# Vector 261 Occ=0.000000D+00 E= 3.849413D+00
# MO Center= -1.2D+00, -2.6D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.786969 3 C s 130 -5.689657 5 C s
# 213 -4.178970 8 C s 73 3.164546 3 C px
# 97 2.348350 4 O s 126 1.838528 5 C s
# 217 -1.843966 8 C s 209 1.743269 8 C s
# 142 -1.473867 5 C dxz 39 1.406376 2 O s
#
# Vector 262 Occ=0.000000D+00 E= 3.925420D+00
# MO Center= -2.6D-01, -3.3D-01, 1.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 2.386074 9 F s 300 -2.205472 11 O s
# 141 2.030915 5 C dxy 86 -1.844795 3 C dyz
# 83 1.529755 3 C dxy 271 1.442682 10 F s
# 72 -1.397780 3 C s 97 1.345958 4 O s
# 68 -1.299027 3 C s 126 -1.265061 5 C s
#
# Vector 263 Occ=0.000000D+00 E= 3.931933D+00
# MO Center= -3.0D+00, -7.7D-01, -2.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.756926 3 C s 126 -1.115399 5 C s
# 217 -1.098405 8 C s 300 -0.872083 11 O s
# 68 -0.859901 3 C s 344 0.757240 14 H px
# 10 0.735595 1 C s 271 0.713027 10 F s
# 73 0.694385 3 C px 334 -0.623618 13 H px
#
# Vector 264 Occ=0.000000D+00 E= 3.953861D+00
# MO Center= -4.1D-02, -3.3D-01, 2.8D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.077486 5 C s 39 3.550750 2 O s
# 97 -3.091038 4 O s 68 -2.880825 3 C s
# 130 2.827409 5 C s 271 -2.701006 10 F s
# 70 2.181593 3 C py 71 2.148166 3 C pz
# 217 -2.105444 8 C s 127 -1.915395 5 C px
#
# Vector 265 Occ=0.000000D+00 E= 4.033504D+00
# MO Center= 9.1D-01, -1.1D+00, 2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 4.426540 6 F s 126 -2.538655 5 C s
# 242 2.407903 9 F s 214 -2.159528 8 C px
# 68 -1.771811 3 C s 128 1.424884 5 C py
# 304 -1.369233 11 O s 184 -1.348683 7 F s
# 97 1.292741 4 O s 158 1.280815 6 F pz
#
# Vector 266 Occ=0.000000D+00 E= 4.053424D+00
# MO Center= -9.0D-01, -5.4D-01, -8.7D-03, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 4.548355 9 F s 271 -3.978654 10 F s
# 68 3.291469 3 C s 126 -2.720401 5 C s
# 130 -2.036712 5 C s 97 1.761180 4 O s
# 83 1.710406 3 C dxy 72 1.652605 3 C s
# 10 -1.504331 1 C s 214 -1.400035 8 C px
#
# Vector 267 Occ=0.000000D+00 E= 4.058670D+00
# MO Center= 2.3D-02, -2.8D-01, 2.9D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 5.092462 9 F s 271 -4.792874 10 F s
# 68 -3.299017 3 C s 184 1.892806 7 F s
# 39 1.829420 2 O s 216 1.488629 8 C pz
# 97 -1.424070 4 O s 259 -1.335940 9 F dyy
# 70 1.306147 3 C py 261 -1.291519 9 F dzz
#
# Vector 268 Occ=0.000000D+00 E= 4.092647D+00
# MO Center= -3.2D+00, -1.3D+00, -3.7D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -1.068462 3 C s 12 1.016620 1 C py
# 217 -0.872060 8 C s 213 0.852085 8 C s
# 126 -0.831375 5 C s 155 0.713253 6 F s
# 26 0.664511 1 C dxz 13 -0.659257 1 C pz
# 348 -0.644712 14 H py 328 -0.616911 12 H py
#
# Vector 269 Occ=0.000000D+00 E= 4.101075D+00
# MO Center= -3.2D+00, -7.5D-01, 7.1D-03, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.592069 5 C s 10 1.267442 1 C s
# 72 -1.168404 3 C s 130 1.093398 5 C s
# 13 -1.060005 1 C pz 44 1.064471 2 O px
# 39 -0.954081 2 O s 68 -0.885434 3 C s
# 69 -0.871035 3 C px 73 -0.873908 3 C px
#
# Vector 270 Occ=0.000000D+00 E= 4.131157D+00
# MO Center= 2.8D-01, 7.4D-02, -2.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 -5.599588 7 F s 155 5.150058 6 F s
# 130 -2.463835 5 C s 72 2.404905 3 C s
# 242 -2.369888 9 F s 10 2.342840 1 C s
# 271 -2.161821 10 F s 128 1.905096 5 C py
# 126 1.883619 5 C s 186 1.644566 7 F py
#
# Vector 271 Occ=0.000000D+00 E= 4.159234D+00
# MO Center= 5.8D-01, -1.2D-01, 7.3D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.921209 5 C s 217 -5.640050 8 C s
# 184 4.885244 7 F s 126 -4.651468 5 C s
# 242 -3.280185 9 F s 72 -2.492174 3 C s
# 68 2.433596 3 C s 155 2.362486 6 F s
# 271 -2.273267 10 F s 213 1.973118 8 C s
#
# Vector 272 Occ=0.000000D+00 E= 4.184260D+00
# MO Center= -1.6D+00, -7.9D-01, 2.8D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 3.265488 8 C s 184 -2.922122 7 F s
# 271 -2.900071 10 F s 217 -2.488028 8 C s
# 242 -2.052645 9 F s 68 -1.896047 3 C s
# 39 1.851484 2 O s 130 1.758540 5 C s
# 155 1.746923 6 F s 10 -1.567425 1 C s
#
# Vector 273 Occ=0.000000D+00 E= 4.212729D+00
# MO Center= 1.0D+00, -9.7D-01, 5.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.496157 5 C s 72 -3.886807 3 C s
# 184 3.500401 7 F s 217 -3.095525 8 C s
# 271 -2.772071 10 F s 352 2.451394 15 H s
# 242 -2.263301 9 F s 126 -2.163178 5 C s
# 213 2.086290 8 C s 300 -1.823893 11 O s
#
# Vector 274 Occ=0.000000D+00 E= 4.250017D+00
# MO Center= 6.6D-01, 2.0D-01, -2.2D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.000965 5 C s 126 -6.799422 5 C s
# 155 6.175808 6 F s 271 4.325866 10 F s
# 184 4.184997 7 F s 213 -2.887451 8 C s
# 242 2.890643 9 F s 68 2.753141 3 C s
# 217 -2.441872 8 C s 72 -2.316120 3 C s
#
# Vector 275 Occ=0.000000D+00 E= 4.285156D+00
# MO Center= 9.4D-01, 7.2D-02, 4.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.471566 3 C s 217 -2.407064 8 C s
# 271 -1.838038 10 F s 68 -1.710180 3 C s
# 275 1.528862 10 F s 242 1.285197 9 F s
# 65 1.123219 3 C px 126 1.091572 5 C s
# 246 -1.089137 9 F s 290 1.092398 10 F dzz
#
# Vector 276 Occ=0.000000D+00 E= 4.354530D+00
# MO Center= 2.5D-01, 6.9D-01, -4.3D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.567098 5 C s 72 -4.183296 3 C s
# 68 -3.465036 3 C s 184 3.133903 7 F s
# 213 2.408911 8 C s 188 -1.905646 7 F s
# 123 1.526267 5 C px 39 1.497347 2 O s
# 133 1.492698 5 C pz 201 -1.403731 7 F dyy
#
# Vector 277 Occ=0.000000D+00 E= 4.391290D+00
# MO Center= 8.0D-01, 1.1D-02, -8.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.015788 5 C s 217 -5.762090 8 C s
# 72 -5.092110 3 C s 155 3.997734 6 F s
# 68 -3.819398 3 C s 126 3.780881 5 C s
# 159 -3.596228 6 F s 213 -2.336069 8 C s
# 174 -1.646620 6 F dzz 132 -1.596818 5 C py
#
# Vector 278 Occ=0.000000D+00 E= 4.414450D+00
# MO Center= 7.7D-01, 5.1D-01, -3.8D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.904684 5 C s 217 -5.348550 8 C s
# 126 3.253515 5 C s 184 3.194321 7 F s
# 155 -2.931610 6 F s 213 -2.918420 8 C s
# 188 -1.878532 7 F s 133 1.686576 5 C pz
# 275 1.592209 10 F s 73 -1.360363 3 C px
#
# Vector 279 Occ=0.000000D+00 E= 4.479792D+00
# MO Center= -2.8D+00, -9.4D-01, -3.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.618210 1 C s 97 2.785983 4 O s
# 6 -2.767134 1 C s 130 -2.767382 5 C s
# 72 2.626416 3 C s 29 -2.036348 1 C dzz
# 27 -1.911030 1 C dyy 14 -1.891087 1 C s
# 43 -1.795960 2 O s 44 1.550683 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.014787D+00
# MO Center= -2.0D+00, -6.6D-01, -4.6D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.170967 5 C s 38 1.079006 2 O pz
# 217 -0.877329 8 C s 34 -0.853636 2 O pz
# 42 -0.813122 2 O pz 37 -0.779786 2 O py
# 130 0.677834 5 C s 333 -0.646055 13 H s
# 304 0.640969 11 O s 33 0.623396 2 O py
#
# Vector 281 Occ=0.000000D+00 E= 5.016899D+00
# MO Center= -2.9D+00, -7.6D-01, -7.8D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.408138 5 C s 9 1.003787 1 C pz
# 346 0.848162 14 H pz 341 -0.759734 14 H s
# 331 0.716086 13 H s 8 -0.703116 1 C py
# 72 -0.704906 3 C s 23 0.676688 1 C dzz
# 19 0.635778 1 C dxy 335 -0.613812 13 H py
#
# Vector 282 Occ=0.000000D+00 E= 5.054035D+00
# MO Center= -2.7D+00, -5.5D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.492913 3 C s 130 -2.115614 5 C s
# 73 1.315831 3 C px 131 1.228693 5 C px
# 126 1.110112 5 C s 321 -1.073264 12 H s
# 8 -1.034223 1 C py 217 -0.954070 8 C s
# 22 0.929824 1 C dyz 75 -0.808243 3 C pz
#
# Vector 283 Occ=0.000000D+00 E= 5.069696D+00
# MO Center= -2.2D+00, 1.8D-01, 2.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.805880 5 C s 72 -2.336939 3 C s
# 73 -1.493982 3 C px 126 1.179774 5 C s
# 96 1.005377 4 O pz 92 -0.793721 4 O pz
# 22 -0.709238 1 C dyz 9 0.704114 1 C pz
# 39 -0.684688 2 O s 321 0.683523 12 H s
#
# Vector 284 Occ=0.000000D+00 E= 5.098939D+00
# MO Center= 9.3D-01, -1.5D+00, 5.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.469061 3 C s 130 -2.253555 5 C s
# 126 1.739194 5 C s 217 -1.709168 8 C s
# 131 1.643622 5 C px 214 1.527633 8 C px
# 299 -1.503474 11 O pz 73 1.378554 3 C px
# 155 -1.329622 6 F s 128 -1.316314 5 C py
#
# Vector 285 Occ=0.000000D+00 E= 5.301629D+00
# MO Center= -1.7D+00, 8.4D-01, 5.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.293617 3 C s 130 -5.766182 5 C s
# 73 3.820337 3 C px 39 -2.110533 2 O s
# 69 -2.074839 3 C px 131 1.999883 5 C px
# 217 -1.938698 8 C s 126 1.660447 5 C s
# 14 1.636300 1 C s 94 -1.405088 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.457962D+00
# MO Center= -1.8D+00, -6.3D-01, -5.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.414911 3 C s 130 2.900297 5 C s
# 43 -2.238226 2 O s 10 1.502027 1 C s
# 36 -1.262523 2 O px 73 -1.135688 3 C px
# 128 1.131414 5 C py 217 -1.135188 8 C s
# 101 -1.032962 4 O s 97 -0.986076 4 O s
#
# Vector 287 Occ=0.000000D+00 E= 5.570730D+00
# MO Center= 1.1D+00, -1.3D+00, 5.8D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.086522 8 C s 126 -1.883089 5 C s
# 209 -1.637166 8 C s 217 1.531940 8 C s
# 297 1.396601 11 O px 230 -1.311941 8 C dyy
# 68 -1.231777 3 C s 211 1.214271 8 C py
# 128 1.197696 5 C py 246 -1.185852 9 F s
#
# Vector 288 Occ=0.000000D+00 E= 5.806676D+00
# MO Center= -1.5D+00, -2.8D-01, -3.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.509882 3 C s 130 2.694414 5 C s
# 72 -2.325683 3 C s 213 -2.106339 8 C s
# 64 -2.076435 3 C s 85 -1.349121 3 C dyy
# 37 1.235040 2 O py 36 1.111594 2 O px
# 86 -1.071037 3 C dyz 73 -1.024143 3 C px
#
# Vector 289 Occ=0.000000D+00 E= 5.983631D+00
# MO Center= 1.2D+00, -1.4D+00, 5.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 1.833182 8 C s 213 1.724828 8 C s
# 72 -1.573343 3 C s 298 1.489299 11 O py
# 297 -1.171665 11 O px 97 1.054281 4 O s
# 351 1.039773 15 H s 209 -1.031101 8 C s
# 315 1.030792 11 O dxy 39 -0.997544 2 O s
#
# Vector 290 Occ=0.000000D+00 E= 6.241173D+00
# MO Center= -1.4D+00, 6.5D-01, 2.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.895784 3 C py 64 1.729277 3 C s
# 67 1.662530 3 C pz 95 1.413536 4 O py
# 96 1.337889 4 O pz 83 -1.246129 3 C dxy
# 84 -1.136250 3 C dxz 115 -1.115941 4 O dyz
# 94 -0.916593 4 O px 87 0.898670 3 C dzz
#
# Vector 291 Occ=0.000000D+00 E= 6.332831D+00
# MO Center= 2.0D+00, 1.4D-01, 3.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -3.516203 5 C s 72 3.412658 3 C s
# 240 -1.253493 9 F py 131 1.179198 5 C px
# 10 1.044866 1 C s 236 1.005784 9 F py
# 244 0.884875 9 F py 43 -0.875791 2 O s
# 128 0.844513 5 C py 68 0.802186 3 C s
#
# Vector 292 Occ=0.000000D+00 E= 6.348676D+00
# MO Center= 1.8D+00, 5.6D-01, 1.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.937293 5 C s 72 -1.388489 3 C s
# 241 -1.168495 9 F pz 73 -1.132907 3 C px
# 237 0.934809 9 F pz 245 0.812680 9 F pz
# 131 -0.799627 5 C px 183 0.686302 7 F pz
# 14 -0.656806 1 C s 179 -0.551039 7 F pz
#
# Vector 293 Occ=0.000000D+00 E= 6.367403D+00
# MO Center= 1.0D+00, 4.5D-01, 5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.225639 3 C s 130 -1.586008 5 C s
# 68 1.160178 3 C s 217 -1.161598 8 C s
# 131 1.087723 5 C px 214 1.030296 8 C px
# 268 0.998219 10 F px 215 0.802963 8 C py
# 264 -0.794362 10 F px 272 -0.777225 10 F px
#
# Vector 294 Occ=0.000000D+00 E= 6.399079D+00
# MO Center= 1.2D+00, 7.1D-01, 2.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.637721 5 C s 217 -1.179266 8 C s
# 183 -0.965105 7 F pz 68 -0.912529 3 C s
# 213 -0.788855 8 C s 241 -0.776010 9 F pz
# 179 0.763049 7 F pz 275 0.731922 10 F s
# 269 0.715224 10 F py 159 -0.708122 6 F s
#
# Vector 295 Occ=0.000000D+00 E= 6.412695D+00
# MO Center= 5.9D-01, 7.7D-01, -8.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.465238 5 C s 72 -2.786073 3 C s
# 73 -1.543727 3 C px 159 -1.419513 6 F s
# 126 1.298675 5 C s 129 -1.165179 5 C pz
# 133 1.032486 5 C pz 68 -0.922713 3 C s
# 153 0.884573 6 F py 131 -0.840481 5 C px
#
# Vector 296 Occ=0.000000D+00 E= 6.424299D+00
# MO Center= 7.8D-01, 1.6D-01, -6.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.427584 3 C s 130 -1.363802 5 C s
# 128 1.087330 5 C py 300 1.035003 11 O s
# 153 0.925757 6 F py 43 -0.874452 2 O s
# 131 0.850350 5 C px 215 0.847838 8 C py
# 188 -0.837816 7 F s 152 -0.778444 6 F px
#
# Vector 297 Occ=0.000000D+00 E= 6.454770D+00
# MO Center= 1.2D+00, 6.4D-01, 8.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.944663 6 F s 268 -0.940258 10 F px
# 214 -0.825528 8 C px 129 0.799398 5 C pz
# 271 -0.797885 10 F s 97 -0.733237 4 O s
# 272 0.731790 10 F px 264 0.726130 10 F px
# 131 0.703761 5 C px 72 0.685227 3 C s
#
# Vector 298 Occ=0.000000D+00 E= 6.491309D+00
# MO Center= 9.2D-01, 5.9D-01, -5.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.481795 8 C s 127 1.310429 5 C px
# 68 1.162308 3 C s 246 -1.128386 9 F s
# 152 1.054921 6 F px 131 -1.040226 5 C px
# 69 0.917784 3 C px 181 0.892492 7 F px
# 184 -0.876351 7 F s 215 0.862724 8 C py
#
# Vector 299 Occ=0.000000D+00 E= 6.601907D+00
# MO Center= 5.9D-01, 7.0D-01, -7.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.538116 5 C s 72 -5.180489 3 C s
# 126 5.145312 5 C s 68 -2.981834 3 C s
# 213 2.100507 8 C s 73 -1.770268 3 C px
# 159 -1.494939 6 F s 69 -1.419982 3 C px
# 131 -1.404218 5 C px 122 -1.380626 5 C s
#
# Vector 300 Occ=0.000000D+00 E= 6.613453D+00
# MO Center= 1.8D+00, 5.1D-02, 6.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 3.642801 8 C s 213 3.498058 8 C s
# 130 -2.972410 5 C s 239 -1.161007 9 F px
# 246 -0.975654 9 F s 304 -0.973285 11 O s
# 126 -0.932531 5 C s 270 -0.913409 10 F pz
# 235 0.870615 9 F px 242 -0.838859 9 F s
#
# Vector 301 Occ=0.000000D+00 E= 6.742334D+00
# MO Center= 6.2D-01, 2.2D-01, 7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.702357 5 C s 270 -0.999599 10 F pz
# 68 -0.920471 3 C s 43 0.844715 2 O s
# 213 -0.803479 8 C s 239 0.775487 9 F px
# 266 0.738540 10 F pz 217 0.699241 8 C s
# 216 0.679104 8 C pz 300 0.649858 11 O s
#
# Vector 302 Occ=0.000000D+00 E= 6.767060D+00
# MO Center= -4.2D-01, 3.0D-01, 2.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.189238 8 C s 68 -0.764097 3 C s
# 107 -0.732340 4 O dxz 217 0.698202 8 C s
# 130 -0.681746 5 C s 270 -0.559038 10 F pz
# 239 0.519367 9 F px 214 -0.512178 8 C px
# 275 -0.513356 10 F s 108 0.470288 4 O dyy
#
# Vector 303 Occ=0.000000D+00 E= 6.798788D+00
# MO Center= -1.5D-01, 8.3D-01, -3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.236819 5 C s 182 -0.969397 7 F py
# 154 -0.850516 6 F pz 107 0.829943 4 O dxz
# 178 0.706973 7 F py 106 -0.702480 4 O dxy
# 150 0.631620 6 F pz 188 -0.577334 7 F s
# 186 0.539196 7 F py 132 0.523421 5 C py
#
# Vector 304 Occ=0.000000D+00 E= 6.881611D+00
# MO Center= -1.4D+00, 6.2D-01, 4.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.864786 1 C s 126 1.462270 5 C s
# 106 1.228849 4 O dxy 43 -1.136639 2 O s
# 39 -0.957653 2 O s 109 0.852397 4 O dyz
# 70 -0.805617 3 C py 112 -0.808126 4 O dxy
# 83 0.661386 3 C dxy 71 -0.613595 3 C pz
#
# Vector 305 Occ=0.000000D+00 E= 6.910381D+00
# MO Center= -7.0D-01, -4.7D-01, 1.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 310 -0.950775 11 O dxz 130 0.895807 5 C s
# 49 0.864400 2 O dxz 128 0.820121 5 C py
# 10 0.752212 1 C s 43 -0.744333 2 O s
# 184 -0.723450 7 F s 70 -0.696005 3 C py
# 68 0.669652 3 C s 126 0.639489 5 C s
#
# Vector 306 Occ=0.000000D+00 E= 6.969679D+00
# MO Center= 2.0D-03, -8.8D-01, 2.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.811088 5 C s 213 -2.389755 8 C s
# 310 1.267840 11 O dxz 128 -1.135460 5 C py
# 316 -0.866968 11 O dxz 155 -0.806776 6 F s
# 122 -0.796308 5 C s 49 0.681215 2 O dxz
# 217 -0.678156 8 C s 72 0.638006 3 C s
#
# Vector 307 Occ=0.000000D+00 E= 6.989188D+00
# MO Center= -1.6D+00, -3.3D-01, -3.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 0.835393 2 O dzz 50 -0.755716 2 O dyy
# 58 -0.624354 2 O dzz 48 0.590733 2 O dxy
# 130 0.588201 5 C s 126 0.571544 5 C s
# 213 0.534958 8 C s 56 0.499999 2 O dyy
# 108 0.462209 4 O dyy 155 -0.458209 6 F s
#
# Vector 308 Occ=0.000000D+00 E= 7.044533D+00
# MO Center= -1.1D+00, -3.1D-01, -6.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.641891 2 O s 68 -1.476436 3 C s
# 83 -1.065344 3 C dxy 43 1.055850 2 O s
# 51 -1.021820 2 O dyz 130 -1.003996 5 C s
# 49 0.957622 2 O dxz 213 0.952482 8 C s
# 155 -0.808151 6 F s 57 0.782448 2 O dyz
#
# Vector 309 Occ=0.000000D+00 E= 7.067375D+00
# MO Center= 2.8D-01, -1.2D+00, 2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.248596 5 C s 312 -1.474989 11 O dyz
# 39 -1.439193 2 O s 318 1.163825 11 O dyz
# 300 0.930208 11 O s 231 0.819398 8 C dyz
# 51 0.800749 2 O dyz 213 -0.711790 8 C s
# 83 0.694907 3 C dxy 303 0.696787 11 O pz
#
# Vector 310 Occ=0.000000D+00 E= 7.107572D+00
# MO Center= 4.3D-01, -9.2D-01, 3.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.138701 11 O s 126 1.720377 5 C s
# 68 -1.138271 3 C s 301 1.105398 11 O px
# 351 -0.962714 15 H s 213 0.888009 8 C s
# 309 -0.866452 11 O dxy 230 -0.816186 8 C dyy
# 209 -0.755201 8 C s 215 0.741715 8 C py
#
# Vector 311 Occ=0.000000D+00 E= 7.142273D+00
# MO Center= -8.7D-01, -1.6D-01, 2.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.243081 5 C s 300 1.232737 11 O s
# 301 0.864279 11 O px 72 -0.780715 3 C s
# 128 -0.760955 5 C py 351 -0.728664 15 H s
# 85 0.685297 3 C dyy 155 -0.661172 6 F s
# 68 -0.653754 3 C s 309 -0.635493 11 O dxy
#
# Vector 312 Occ=0.000000D+00 E= 7.239369D+00
# MO Center= 6.1D-02, -6.6D-01, 5.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.836012 11 O s 126 -3.344645 5 C s
# 97 2.781543 4 O s 68 1.961032 3 C s
# 215 1.676912 8 C py 217 -1.541486 8 C s
# 130 1.368683 5 C s 302 1.294134 11 O py
# 43 -1.271963 2 O s 70 -1.178725 3 C py
#
# Vector 313 Occ=0.000000D+00 E= 7.273194D+00
# MO Center= -7.7D-01, 2.4D-02, 4.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.738092 4 O s 300 -3.045427 11 O s
# 130 -2.617422 5 C s 72 1.880602 3 C s
# 70 -1.820382 3 C py 43 -1.517992 2 O s
# 71 -1.508226 3 C pz 39 -1.429685 2 O s
# 98 1.264037 4 O px 215 -1.183998 8 C py
#
# Vector 314 Occ=0.000000D+00 E= 7.329596D+00
# MO Center= -1.6D+00, 4.8D-01, 2.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.427616 4 O s 39 2.767431 2 O s
# 82 -2.422613 3 C dxx 99 -1.799042 4 O py
# 64 -1.641947 3 C s 87 -1.567893 3 C dzz
# 115 1.492748 4 O dyz 84 1.442537 3 C dxz
# 14 -1.434900 1 C s 126 -1.374402 5 C s
#
# Vector 315 Occ=0.000000D+00 E= 7.437595D+00
# MO Center= 8.3D-01, -1.5D+00, 4.7D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 2.005315 15 H s 302 1.762179 11 O py
# 72 1.652547 3 C s 217 -1.439583 8 C s
# 315 1.356159 11 O dxy 309 -1.291140 11 O dxy
# 304 1.225229 11 O s 301 -1.013556 11 O px
# 357 -0.843068 15 H px 215 0.820133 8 C py
#
# Vector 316 Occ=0.000000D+00 E= 7.441850D+00
# MO Center= -1.7D+00, -4.7D-01, -4.2D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.775250 3 C s 39 2.080779 2 O s
# 86 -1.758426 3 C dyz 126 -1.762736 5 C s
# 54 1.656207 2 O dxy 213 1.645103 8 C s
# 85 -1.613566 3 C dyy 217 -1.585086 8 C s
# 40 1.551189 2 O px 48 -1.460130 2 O dxy
#
# Vector 317 Occ=0.000000D+00 E= 7.501460D+00
# MO Center= -1.5D+00, -7.5D-01, -5.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.664665 5 C s 126 1.631869 5 C s
# 6 1.416622 1 C s 217 1.318439 8 C s
# 83 -1.288165 3 C dxy 40 1.200065 2 O px
# 41 1.137534 2 O py 70 1.126077 3 C py
# 53 -1.115568 2 O dxx 97 -1.119375 4 O s
#
# Vector 318 Occ=0.000000D+00 E= 8.700497D+00
# MO Center= 1.2D+00, -1.5D-01, 4.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.562975 8 C s 126 -5.427270 5 C s
# 209 4.378880 8 C s 230 -3.349032 8 C dyy
# 232 -3.277328 8 C dzz 227 -3.249810 8 C dxx
# 224 -2.952634 8 C dyy 221 -2.915340 8 C dxx
# 226 -2.919840 8 C dzz 130 1.862360 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.749280D+00
# MO Center= 4.1D-01, 4.1D-01, -3.5D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.281211 5 C s 122 4.532790 5 C s
# 68 -3.984608 3 C s 143 -3.293446 5 C dyy
# 145 -3.226537 5 C dzz 140 -3.199739 5 C dxx
# 134 -2.950379 5 C dxx 139 -2.954941 5 C dzz
# 137 -2.939500 5 C dyy 213 2.486960 8 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.789022D+00
# MO Center= -3.1D+00, -1.0D+00, -3.4D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.956044 1 C s 6 5.565662 1 C s
# 18 -3.208478 1 C dxx 21 -3.194753 1 C dyy
# 23 -3.199902 1 C dzz 27 -3.149549 1 C dyy
# 29 -3.140197 1 C dzz 24 -2.992220 1 C dxx
# 43 -2.041537 2 O s 2 -1.811600 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.825284D+00
# MO Center= -1.0D+00, 3.5D-01, -1.3D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.110911 3 C s 64 5.246588 3 C s
# 87 -3.027543 3 C dzz 76 -3.004104 3 C dxx
# 79 -3.016766 3 C dyy 81 -3.012292 3 C dzz
# 85 -3.003192 3 C dyy 82 -2.904211 3 C dxx
# 43 -1.856453 2 O s 60 -1.697137 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.027003D+00
# MO Center= 1.9D+00, 1.5D-01, 8.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.878182 3 C s 280 -0.836582 10 F dxy
# 254 0.728686 9 F dyz 255 -0.584255 9 F dzz
# 283 0.529947 10 F dyz 253 0.526624 9 F dyy
# 155 0.432610 6 F s 126 0.426340 5 C s
# 279 0.425164 10 F dxx 97 -0.419119 4 O s
#
# Vector 323 Occ=0.000000D+00 E= 9.043700D+00
# MO Center= 6.9D-01, 8.5D-01, -9.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.249291 6 F dxy 194 1.204803 7 F dxz
# 72 0.851421 3 C s 130 -0.778066 5 C s
# 300 0.691953 11 O s 215 0.658384 8 C py
# 170 -0.609327 6 F dxy 200 -0.584159 7 F dxz
# 271 -0.472798 10 F s 193 0.458981 7 F dxy
#
# Vector 324 Occ=0.000000D+00 E= 9.066347D+00
# MO Center= 1.6D+00, 4.6D-01, 3.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 1.109583 9 F dyz 280 -0.777006 10 F dxy
# 68 -0.767213 3 C s 260 -0.554972 9 F dyz
# 64 -0.510373 3 C s 197 -0.443364 7 F dzz
# 192 0.435251 7 F dxx 304 0.408408 11 O s
# 129 0.403653 5 C pz 130 0.402751 5 C s
#
# Vector 325 Occ=0.000000D+00 E= 9.101971D+00
# MO Center= 8.2D-01, 4.1D-01, -6.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.882374 3 C s 163 -0.668569 6 F dxx
# 64 0.633482 3 C s 166 0.623591 6 F dyy
# 39 0.598742 2 O s 97 -0.577963 4 O s
# 70 0.528229 3 C py 254 -0.485554 9 F dyz
# 215 0.471613 8 C py 130 0.427117 5 C s
#
# Vector 326 Occ=0.000000D+00 E= 9.149380D+00
# MO Center= 1.5D+00, 4.4D-01, 2.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.472411 5 C s 254 -1.016915 9 F dyz
# 130 0.899877 5 C s 280 -0.792068 10 F dxy
# 196 0.666608 7 F dyz 251 -0.625178 9 F dxy
# 122 -0.579277 5 C s 260 0.544106 9 F dyz
# 159 -0.478340 6 F s 194 0.421084 7 F dxz
#
# Vector 327 Occ=0.000000D+00 E= 9.154037D+00
# MO Center= 8.7D-01, 8.8D-01, -3.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.108261 8 C s 126 -1.467766 5 C s
# 130 1.095642 5 C s 194 0.917176 7 F dxz
# 209 -0.854288 8 C s 122 0.797628 5 C s
# 280 0.701188 10 F dxy 164 -0.593674 6 F dxy
# 165 0.484443 6 F dxz 197 -0.485124 7 F dzz
#
# Vector 328 Occ=0.000000D+00 E= 9.164005D+00
# MO Center= 1.6D+00, 1.4D-01, 6.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.550945 5 C s 130 1.148708 5 C s
# 281 0.817706 10 F dxz 188 -0.737323 7 F s
# 68 0.680984 3 C s 122 -0.649302 5 C s
# 253 -0.622551 9 F dyy 217 -0.599368 8 C s
# 255 0.585355 9 F dzz 164 -0.562615 6 F dxy
#
# Vector 329 Occ=0.000000D+00 E= 9.188669D+00
# MO Center= 7.5D-01, 7.0D-01, -9.2D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.799171 8 C s 64 1.051058 3 C s
# 10 -1.024375 1 C s 167 -0.931890 6 F dyz
# 217 -0.909213 8 C s 68 -0.861008 3 C s
# 300 -0.826382 11 O s 72 0.785965 3 C s
# 126 0.776645 5 C s 194 0.775308 7 F dxz
#
# Vector 330 Occ=0.000000D+00 E= 9.192473D+00
# MO Center= 1.2D+00, 5.0D-01, 1.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.102422 8 C s 280 -0.871933 10 F dxy
# 126 0.862907 5 C s 196 -0.764681 7 F dyz
# 164 -0.682104 6 F dxy 281 -0.659230 10 F dxz
# 252 0.602004 9 F dxz 216 -0.586463 8 C pz
# 129 0.528858 5 C pz 68 -0.516062 3 C s
#
# Vector 331 Occ=0.000000D+00 E= 9.215100D+00
# MO Center= 1.3D+00, 4.7D-01, 1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -0.919243 5 C s 68 0.913204 3 C s
# 252 0.885409 9 F dxz 281 -0.875696 10 F dxz
# 130 0.864263 5 C s 196 0.741897 7 F dyz
# 128 -0.679632 5 C py 214 0.516263 8 C px
# 64 -0.507789 3 C s 129 -0.499406 5 C pz
#
# Vector 332 Occ=0.000000D+00 E= 9.333931D+00
# MO Center= 1.0D+00, 3.6D-01, 2.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 0.913747 6 F dxz 68 0.782631 3 C s
# 283 0.710365 10 F dyz 127 0.599808 5 C px
# 215 -0.582466 8 C py 171 -0.565361 6 F dxz
# 193 -0.514439 7 F dxy 164 0.501961 6 F dxy
# 284 -0.481823 10 F dzz 194 -0.466246 7 F dxz
#
# Vector 333 Occ=0.000000D+00 E= 9.412371D+00
# MO Center= 1.7D+00, 3.3D-01, -1.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.412330 5 C s 213 1.350621 8 C s
# 251 -1.185616 9 F dxy 257 0.783908 9 F dxy
# 165 0.763909 6 F dxz 122 -0.722520 5 C s
# 193 -0.722246 7 F dxy 300 -0.669584 11 O s
# 252 0.559108 9 F dxz 127 0.546858 5 C px
#
# Vector 334 Occ=0.000000D+00 E= 9.428535D+00
# MO Center= 1.2D+00, 9.2D-01, 1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 1.299393 7 F dxy 72 -1.172746 3 C s
# 126 -1.073135 5 C s 199 -0.882172 7 F dxy
# 130 0.873005 5 C s 141 -0.855610 5 C dxy
# 97 -0.833639 4 O s 251 -0.817304 9 F dxy
# 231 -0.795281 8 C dyz 228 0.690141 8 C dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.527510D+00
# MO Center= 1.1D+00, 3.3D-01, 7.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.404691 3 C s 141 -1.143476 5 C dxy
# 97 -1.105965 4 O s 83 -1.044067 3 C dxy
# 39 1.035351 2 O s 142 -1.040154 5 C dxz
# 165 1.034384 6 F dxz 130 -0.941315 5 C s
# 126 0.851555 5 C s 283 -0.795496 10 F dyz
#
# Vector 336 Occ=0.000000D+00 E= 9.580548D+00
# MO Center= 8.1D-01, 7.9D-01, -7.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.857058 8 C s 126 -1.424552 5 C s
# 196 -1.278352 7 F dyz 144 1.134215 5 C dyz
# 202 0.957234 7 F dyz 142 0.607858 5 C dxz
# 232 -0.596369 8 C dzz 140 0.592384 5 C dxx
# 209 -0.583768 8 C s 230 -0.584058 8 C dyy
#
# Vector 337 Occ=0.000000D+00 E= 9.632726D+00
# MO Center= 1.4D+00, 3.0D-01, 3.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.283380 5 C s 281 1.095891 10 F dxz
# 228 -0.999279 8 C dxy 229 -0.963483 8 C dxz
# 141 -0.868289 5 C dxy 287 -0.851865 10 F dxz
# 300 -0.713226 11 O s 251 0.660183 9 F dxy
# 122 -0.625378 5 C s 145 -0.621526 5 C dzz
#
# Vector 338 Occ=0.000000D+00 E= 9.786895D+00
# MO Center= 9.2D-01, 2.2D-01, 8.1D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.982000 8 C s 126 -2.246741 5 C s
# 130 2.230640 5 C s 271 2.085462 10 F s
# 155 -1.981696 6 F s 129 -1.405120 5 C pz
# 232 -1.277106 8 C dzz 216 -1.165566 8 C pz
# 145 1.141143 5 C dzz 274 -1.107802 10 F pz
#
# Vector 339 Occ=0.000000D+00 E= 9.820649D+00
# MO Center= 2.2D+00, 1.7D-01, 7.9D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.139198 9 F s 214 -1.718859 8 C px
# 213 1.675608 8 C s 68 -1.646857 3 C s
# 126 1.602591 5 C s 243 -1.593018 9 F px
# 227 -1.560923 8 C dxx 184 1.157100 7 F s
# 210 -0.971163 8 C px 252 0.906849 9 F dxz
#
# Vector 340 Occ=0.000000D+00 E= 9.835148D+00
# MO Center= 8.4D-01, 1.4D+00, -3.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.747597 5 C s 184 3.145319 7 F s
# 213 -2.805675 8 C s 128 -2.022362 5 C py
# 143 -1.964179 5 C dyy 186 -1.651506 7 F py
# 72 1.442065 3 C s 130 -1.160484 5 C s
# 145 -1.062056 5 C dzz 214 0.995095 8 C px
#
# Vector 341 Occ=0.000000D+00 E= 9.839519D+00
# MO Center= 8.8D-01, 2.1D-01, 1.7D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.460096 6 F s 271 2.171816 10 F s
# 158 1.164525 6 F pz 129 1.088379 5 C pz
# 274 -1.062849 10 F pz 213 1.034338 8 C s
# 128 1.012005 5 C py 216 -1.004817 8 C pz
# 232 -0.963534 8 C dzz 145 -0.940382 5 C dzz
#
# Vector 342 Occ=0.000000D+00 E= 1.773973D+01
# MO Center= -1.2D+00, -1.5D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.987655 4 O s 35 4.754471 2 O s
# 39 4.205133 2 O s 97 3.925744 4 O s
# 130 3.469546 5 C s 296 3.407140 11 O s
# 217 -3.198159 8 C s 300 2.677291 11 O s
# 72 2.402773 3 C s 105 -2.137457 4 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.781087D+01
# MO Center= 4.5D-01, -1.3D+00, 3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.754887 11 O s 300 6.104405 11 O s
# 217 4.104406 8 C s 35 -3.156011 2 O s
# 311 -2.962723 11 O dyy 313 -2.959248 11 O dzz
# 308 -2.942559 11 O dxx 72 -2.900859 3 C s
# 304 -2.891446 11 O s 314 -2.538476 11 O dxx
#
# Vector 344 Occ=0.000000D+00 E= 1.791459D+01
# MO Center= -1.7D+00, 2.3D-01, 8.7D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.552795 4 O s 39 -5.536416 2 O s
# 93 5.430875 4 O s 35 -4.953097 2 O s
# 105 -2.441683 4 O dxx 108 -2.442522 4 O dyy
# 110 -2.441245 4 O dzz 50 2.236738 2 O dyy
# 52 2.232205 2 O dzz 47 2.205848 2 O dxx
#
# Vector 345 Occ=0.000000D+00 E= 2.299582D+01
# MO Center= 1.9D+00, 1.1D-01, 6.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.186186 9 F s 267 -5.217522 10 F s
# 242 4.441715 9 F s 271 -3.663349 10 F s
# 250 -2.490028 9 F dxx 253 -2.477382 9 F dyy
# 255 -2.489575 9 F dzz 151 2.151664 6 F s
# 72 2.120155 3 C s 259 -2.095510 9 F dyy
#
# Vector 346 Occ=0.000000D+00 E= 2.317353D+01
# MO Center= 1.2D+00, 7.6D-01, -2.8D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.240336 7 F s 184 4.520067 7 F s
# 238 4.111849 9 F s 151 -3.895655 6 F s
# 242 3.216433 9 F s 155 -3.101332 6 F s
# 267 2.999189 10 F s 271 2.238834 10 F s
# 195 -2.168483 7 F dyy 192 -2.151402 7 F dxx
#
# Vector 347 Occ=0.000000D+00 E= 2.325056D+01
# MO Center= 1.2D+00, 5.1D-01, 5.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 5.749763 10 F s 130 -5.190702 5 C s
# 271 4.459196 10 F s 217 4.137234 8 C s
# 180 -3.819809 7 F s 238 3.639815 9 F s
# 184 -3.035398 7 F s 151 2.939850 6 F s
# 242 2.768191 9 F s 155 2.737599 6 F s
#
# Vector 348 Occ=0.000000D+00 E= 2.336959D+01
# MO Center= 6.4D-01, 6.7D-01, -1.1D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.273079 5 C s 151 6.328761 6 F s
# 72 -5.426357 3 C s 155 5.244775 6 F s
# 180 5.151296 7 F s 217 -5.064478 8 C s
# 184 4.131552 7 F s 126 -3.269327 5 C s
# 163 -2.589725 6 F dxx 166 -2.582269 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.526422D+01
# MO Center= -3.0D+00, -9.7D-01, -3.3D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.171225 1 C s 6 4.897036 1 C s
# 2 -4.471998 1 C s 27 -3.291789 1 C dyy
# 29 -3.224181 1 C dzz 24 -3.125424 1 C dxx
# 18 -2.731967 1 C dxx 21 -2.734575 1 C dyy
# 23 -2.742232 1 C dzz 1 2.508340 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.558535D+01
# MO Center= 9.5D-02, 1.7D-01, -1.3D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.983028 5 C s 213 6.717293 8 C s
# 68 4.900370 3 C s 64 3.339637 3 C s
# 118 -2.759792 5 C s 122 2.743237 5 C s
# 209 2.726254 8 C s 60 -2.587407 3 C s
# 205 -2.576715 8 C s 140 -2.305161 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.604027D+01
# MO Center= -4.9D-01, 1.9D-01, 3.8D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.820608 3 C s 213 -7.292091 8 C s
# 126 -3.903249 5 C s 60 -3.792763 3 C s
# 64 3.774802 3 C s 82 -3.175328 3 C dxx
# 87 -3.030829 3 C dzz 85 -2.959111 3 C dyy
# 43 -2.450710 2 O s 81 -2.356283 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.638460D+01
# MO Center= 7.4D-01, 1.3D-01, 1.2D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.023319 5 C s 213 -11.337361 8 C s
# 118 -3.406929 5 C s 143 -3.168930 5 C dyy
# 140 -3.152485 5 C dxx 205 3.162424 8 C s
# 145 -3.114530 5 C dzz 227 2.914823 8 C dxx
# 232 2.913697 8 C dzz 230 2.880048 8 C dyy
#
# Vector 353 Occ=0.000000D+00 E= 6.746026D+01
# MO Center= -1.1D+00, 2.8D-01, 4.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.517301 4 O s 93 4.276955 4 O s
# 130 3.803915 5 C s 89 -3.534090 4 O s
# 217 -3.231588 8 C s 300 2.786796 11 O s
# 296 2.471443 11 O s 101 -2.416348 4 O s
# 72 2.395998 3 C s 39 2.192647 2 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.784414D+01
# MO Center= 3.9D-01, -1.2D+00, 4.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.164786 11 O s 217 4.821417 8 C s
# 296 4.617486 11 O s 292 -3.850974 11 O s
# 72 -3.387158 3 C s 304 -3.161646 11 O s
# 97 -2.863047 4 O s 291 2.385162 11 O s
# 314 -2.331613 11 O dxx 317 -2.298254 11 O dyy
#
# Vector 355 Occ=0.000000D+00 E= 6.815235D+01
# MO Center= -1.6D+00, -3.5D-01, -3.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.999897 2 O s 97 -5.085597 4 O s
# 35 4.485501 2 O s 31 -3.818613 2 O s
# 53 -2.453530 2 O dxx 93 -2.385843 4 O s
# 30 2.356705 2 O s 58 -2.344655 2 O dzz
# 56 -2.328969 2 O dyy 89 2.127743 4 O s
#
# Vector 356 Occ=0.000000D+00 E= 8.515082D+01
# MO Center= 1.9D+00, 1.2D-01, 7.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.803641 9 F s 238 3.761275 9 F s
# 267 -3.287015 10 F s 271 -3.248638 10 F s
# 234 -3.072089 9 F s 263 2.680120 10 F s
# 72 2.033746 3 C s 233 2.014600 9 F s
# 262 -1.757682 10 F s 259 -1.607473 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.581060D+01
# MO Center= 1.2D+00, 7.1D-01, -2.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.876117 7 F s 180 3.112018 7 F s
# 242 2.900853 9 F s 155 -2.783284 6 F s
# 238 2.630981 9 F s 176 -2.611431 7 F s
# 151 -2.487712 6 F s 234 -2.148203 9 F s
# 147 2.038043 6 F s 271 2.033318 10 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.605398D+01
# MO Center= 1.2D+00, 6.2D-01, 5.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.119978 5 C s 217 -4.388439 8 C s
# 271 -3.724952 10 F s 267 -3.447268 10 F s
# 184 3.093071 7 F s 263 2.788443 10 F s
# 180 2.771111 7 F s 242 -2.519091 9 F s
# 238 -2.389003 9 F s 176 -2.248026 7 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.644409D+01
# MO Center= 6.2D-01, 6.0D-01, -1.1D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.305817 5 C s 72 -5.094234 3 C s
# 155 4.859225 6 F s 217 -4.538596 8 C s
# 151 4.116659 6 F s 184 3.516832 7 F s
# 147 -3.371882 6 F s 126 -3.117848 5 C s
# 180 3.106069 7 F s 176 -2.527534 7 F s
#
#
# center of mass
# --------------
# x = 0.16442721 y = 0.08577075 z = 0.02350938
#
# moments of inertia (a.u.)
# ------------------
# 1074.779730088520 -105.547820947766 -197.943226556039
# -105.547820947766 2177.427820208774 -3.547298107820
# -197.943226556039 -3.547298107820 2208.599898495372
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.468435 -1.195185 -1.195185 1.921935
# 1 0 1 0 -1.391421 -1.017672 -1.017672 0.643923
# 1 0 0 1 -0.026023 -1.163478 -1.163478 2.300932
#
# 2 2 0 0 -37.976372 -460.438065 -460.438065 882.899758
# 2 1 1 0 0.149518 -31.874309 -31.874309 63.898135
# 2 1 0 1 3.460356 -50.928664 -50.928664 105.317685
# 2 0 2 0 -44.258100 -165.979884 -165.979884 287.701669
# 2 0 1 1 -3.112570 -1.993838 -1.993838 0.875106
# 2 0 0 2 -47.073862 -150.730778 -150.730778 254.387694
#
# Line search:
# step= 1.00 grad=-3.5D-03 hess= 1.7D-03 energy= -780.147445 mode=accept
# new step= 1.00 predicted energy= -780.147445
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# Step 2
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -3.08268698 -1.00841716 -0.33661101
# 2 O 8.0000 -1.70171160 -0.74537556 -0.65322216
# 3 C 6.0000 -1.16573932 0.31677394 -0.06008815
# 4 O 8.0000 -1.71093496 1.08102254 0.68918857
# 5 C 6.0000 0.32615619 0.46407426 -0.43973214
# 6 F 9.0000 0.56201945 -0.03097158 -1.67772602
# 7 F 9.0000 0.63536561 1.77831022 -0.44073640
# 8 C 6.0000 1.29305215 -0.24563471 0.54034913
# 9 F 9.0000 2.57126348 -0.00179325 0.15651400
# 10 F 9.0000 1.14912811 0.30064877 1.77064942
# 11 O 8.0000 1.03226779 -1.57768896 0.54700944
# 12 H 1.0000 -3.36957756 -1.83534962 -0.97625200
# 13 H 1.0000 -3.69378503 -0.13450412 -0.54405771
# 14 H 1.0000 -3.18045653 -1.28580256 0.71006345
# 15 H 1.0000 1.81921148 -2.04378404 0.86222418
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# F 18.998400
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 736.8126220321
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 1.9219349187 0.6439227769 2.3009318101
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 31.5
# Time prior to 1st pass: 31.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1474449784 -1.52D+03 1.38D-06 6.20D-08 32.2
# d= 0,ls=0.0,diis 2 -780.1474449707 7.79D-09 7.31D-07 1.44D-07 33.0
#
#
# Total DFT energy = -780.147444970654
# One electron energy = -2541.936630348686
# Coulomb energy = 1115.857046016701
# Exchange-Corr. energy = -90.880482670806
# Nuclear repulsion energy = 736.812622032137
#
# Numeric. integr. density = 87.999989941580
#
# Total iterative time = 1.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.473286D+01
# MO Center= 2.6D+00, -1.8D-03, 1.6D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548717 9 F s 234 0.466909 9 F s
# 242 0.026140 9 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.472638D+01
# MO Center= 5.7D-01, -2.6D-02, -1.6D+00, r^2= 2.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.544296 6 F s 147 0.463005 6 F s
# 262 0.069713 10 F s 263 0.059268 10 F s
# 130 0.035379 5 C s 155 0.029347 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.472636D+01
# MO Center= 1.1D+00, 3.0D-01, 1.7D+00, r^2= 2.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.544273 10 F s 263 0.463107 10 F s
# 146 -0.069700 6 F s 147 -0.059341 6 F s
# 271 0.025893 10 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.472534D+01
# MO Center= 6.4D-01, 1.8D+00, -4.4D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548738 7 F s 176 0.466807 7 F s
# 130 0.052545 5 C s 184 0.029120 7 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.921136D+01
# MO Center= -1.7D+00, -7.5D-01, -6.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552724 2 O s 31 0.463152 2 O s
# 39 0.041164 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.920354D+01
# MO Center= 1.0D+00, -1.6D+00, 5.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552708 11 O s 292 0.463198 11 O s
# 300 0.037665 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.915345D+01
# MO Center= -1.7D+00, 1.1D+00, 6.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552677 4 O s 89 0.463290 4 O s
# 97 0.043124 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043126D+01
# MO Center= 1.3D+00, -2.5D-01, 5.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565555 8 C s 205 0.453134 8 C s
# 213 0.095320 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.038984D+01
# MO Center= 3.3D-01, 4.6D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565479 5 C s 118 0.453031 5 C s
# 126 0.098104 5 C s 140 -0.025763 5 C dxx
# 143 -0.025511 5 C dyy 145 -0.025054 5 C dzz
#
# Vector 10 Occ=2.000000D+00 E=-1.034252D+01
# MO Center= -1.2D+00, 3.2D-01, -6.0D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565268 3 C s 60 0.452967 3 C s
# 68 0.084939 3 C s 64 0.026062 3 C s
# 82 -0.025181 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.025045D+01
# MO Center= -3.1D+00, -1.0D+00, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565232 1 C s 2 0.453158 1 C s
# 10 0.072307 1 C s 6 0.029151 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.315537D+00
# MO Center= 1.5D+00, 2.2D-01, 3.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.323147 9 F s 267 0.290030 10 F s
# 242 0.245773 9 F s 271 0.220840 10 F s
# 180 0.187703 7 F s 209 0.186641 8 C s
# 151 0.175140 6 F s 184 0.150461 7 F s
# 155 0.141751 6 F s 122 0.119717 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.290359D+00
# MO Center= 8.6D-01, 5.8D-01, -4.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.334277 6 F s 180 0.319535 7 F s
# 155 0.249103 6 F s 184 0.238240 7 F s
# 267 -0.199102 10 F s 238 -0.192365 9 F s
# 122 0.148436 5 C s 271 -0.141763 10 F s
# 242 -0.138730 9 F s 130 0.122229 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.241462D+00
# MO Center= 1.5D+00, 2.8D-01, 5.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 -0.371397 10 F s 238 0.359740 9 F s
# 271 -0.260452 10 F s 242 0.253736 9 F s
# 180 -0.203627 7 F s 151 0.178111 6 F s
# 184 -0.147715 7 F s 155 0.128133 6 F s
# 263 0.122962 10 F s 234 -0.118822 9 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.234942D+00
# MO Center= 8.1D-01, 6.5D-01, -5.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.368162 6 F s 180 -0.363329 7 F s
# 155 0.272897 6 F s 184 -0.266190 7 F s
# 267 0.207185 10 F s 238 -0.183707 9 F s
# 271 0.148774 10 F s 242 -0.131550 9 F s
# 147 -0.122238 6 F s 176 0.120525 7 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.146263D+00
# MO Center= -1.7D+00, -1.4D-01, -2.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.417761 2 O s 93 0.242541 4 O s
# 39 0.228473 2 O s 64 0.226613 3 C s
# 97 0.156747 4 O s 31 -0.138365 2 O s
# 60 -0.095936 3 C s 30 -0.089658 2 O s
# 89 -0.082935 4 O s 6 0.073586 1 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.109918D+00
# MO Center= 1.2D+00, -1.3D+00, 6.0D-01, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.506682 11 O s 300 0.311577 11 O s
# 292 -0.170239 11 O s 209 0.126426 8 C s
# 238 -0.124821 9 F s 267 -0.116145 10 F s
# 291 -0.110368 11 O s 211 -0.097248 8 C py
# 242 -0.089388 9 F s 350 0.084992 15 H s
#
# Vector 18 Occ=2.000000D+00 E=-1.061340D+00
# MO Center= -1.6D+00, 4.0D-01, 1.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.421075 4 O s 35 -0.313968 2 O s
# 97 0.268351 4 O s 39 -0.193299 2 O s
# 89 -0.144070 4 O s 64 0.106128 3 C s
# 66 0.106178 3 C py 31 0.103790 2 O s
# 88 -0.093580 4 O s 62 0.088892 3 C py
#
# Vector 19 Occ=2.000000D+00 E=-8.162837D-01
# MO Center= 4.3D-02, -6.6D-04, -1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.348465 5 C s 72 0.245396 3 C s
# 209 0.225666 8 C s 130 -0.202756 5 C s
# 64 0.159967 3 C s 151 -0.142808 6 F s
# 6 -0.134567 1 C s 180 -0.133295 7 F s
# 155 -0.122055 6 F s 184 -0.117086 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.639885D-01
# MO Center= -1.3D+00, -6.0D-01, -1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.320782 1 C s 209 0.240936 8 C s
# 64 -0.171072 3 C s 36 -0.142624 2 O px
# 2 -0.115926 1 C s 10 0.113771 1 C s
# 72 0.107057 3 C s 217 -0.101803 8 C s
# 32 -0.096106 2 O px 37 -0.096319 2 O py
#
# Vector 21 Occ=2.000000D+00 E=-6.982620D-01
# MO Center= 2.2D-01, -7.3D-02, -7.1D-04, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.412648 5 C s 209 0.274108 8 C s
# 217 -0.245012 8 C s 122 -0.240458 5 C s
# 6 -0.184026 1 C s 298 0.116728 11 O py
# 239 -0.115165 9 F px 242 -0.108402 9 F s
# 238 -0.107706 9 F s 180 0.106762 7 F s
#
# Vector 22 Occ=2.000000D+00 E=-6.412794D-01
# MO Center= 7.8D-01, -2.6D-01, 9.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 298 0.172498 11 O py 130 0.148971 5 C s
# 239 0.146377 9 F px 182 0.142317 7 F py
# 211 -0.136188 8 C py 294 0.118700 11 O py
# 123 -0.116807 5 C px 243 0.115395 9 F px
# 186 0.113766 7 F py 302 0.114294 11 O py
#
# Vector 23 Occ=2.000000D+00 E=-6.336518D-01
# MO Center= 7.0D-01, 3.2D-03, 3.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 -0.159015 10 F pz 217 -0.154728 8 C s
# 212 0.151616 8 C pz 130 0.150073 5 C s
# 64 0.147145 3 C s 123 -0.136334 5 C px
# 241 0.133179 9 F pz 271 -0.126413 10 F s
# 274 -0.117491 10 F pz 210 0.115553 8 C px
#
# Vector 24 Occ=2.000000D+00 E=-6.111543D-01
# MO Center= 1.0D+00, -1.7D-02, -6.5D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 -0.168459 6 F pz 125 0.166607 5 C pz
# 270 -0.142552 10 F pz 211 0.140285 8 C py
# 158 -0.130094 6 F pz 210 -0.120922 8 C px
# 298 -0.119463 11 O py 150 -0.117035 6 F pz
# 239 0.113310 9 F px 155 0.111400 6 F s
#
# Vector 25 Occ=2.000000D+00 E=-6.005487D-01
# MO Center= -2.4D-02, -3.2D-02, 3.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.358626 5 C s 72 -0.303083 3 C s
# 64 0.160870 3 C s 239 -0.145854 9 F px
# 182 0.142613 7 F py 6 0.136398 1 C s
# 212 -0.125897 8 C pz 35 -0.124955 2 O s
# 73 -0.119643 3 C px 269 0.116859 10 F py
#
# Vector 26 Occ=2.000000D+00 E=-5.825841D-01
# MO Center= 1.5D-01, 7.1D-02, -1.0D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.159027 6 F pz 270 -0.148546 10 F pz
# 239 0.126206 9 F px 158 0.118917 6 F pz
# 37 0.111721 2 O py 150 0.109193 6 F pz
# 274 -0.107584 10 F pz 266 -0.101967 10 F pz
# 65 -0.100921 3 C px 212 0.099661 8 C pz
#
# Vector 27 Occ=2.000000D+00 E=-5.727284D-01
# MO Center= -2.4D-01, 3.4D-01, -5.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.229058 7 F py 186 0.172176 7 F py
# 124 -0.161444 5 C py 154 0.162190 6 F pz
# 178 0.157834 7 F py 130 0.151620 5 C s
# 37 -0.135468 2 O py 158 0.122533 6 F pz
# 150 0.112084 6 F pz 120 -0.107353 5 C py
#
# Vector 28 Occ=2.000000D+00 E=-5.154802D-01
# MO Center= -1.8D+00, -4.0D-01, -2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.190878 2 O pz 42 0.162127 2 O pz
# 37 -0.138915 2 O py 67 0.138247 3 C pz
# 9 0.132810 1 C pz 34 0.129517 2 O pz
# 41 -0.115864 2 O py 341 0.100445 14 H s
# 331 -0.098738 13 H s 8 -0.097502 1 C py
#
# Vector 29 Occ=2.000000D+00 E=-5.086061D-01
# MO Center= -1.2D+00, 2.3D-01, 2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.219841 4 O s 97 0.211439 4 O s
# 36 0.180966 2 O px 96 0.155144 4 O pz
# 40 0.151906 2 O px 64 -0.150753 3 C s
# 130 0.147557 5 C s 95 0.128029 4 O py
# 32 0.123332 2 O px 100 0.112511 4 O pz
#
# Vector 30 Occ=2.000000D+00 E=-5.022830D-01
# MO Center= 9.1D-01, -2.3D-01, 4.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.220296 9 F py 244 0.188059 9 F py
# 297 -0.174013 11 O px 236 0.153998 9 F py
# 296 0.148247 11 O s 300 0.136401 11 O s
# 97 -0.128061 4 O s 301 -0.124938 11 O px
# 130 -0.123119 5 C s 268 0.122793 10 F px
#
# Vector 31 Occ=2.000000D+00 E=-4.903520D-01
# MO Center= 1.0D+00, 3.4D-01, -7.7D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.199924 9 F pz 183 0.192824 7 F pz
# 268 0.184846 10 F px 153 -0.170628 6 F py
# 245 0.170299 9 F pz 72 -0.165452 3 C s
# 187 0.162717 7 F pz 272 0.158454 10 F px
# 157 -0.147873 6 F py 237 0.139851 9 F pz
#
# Vector 32 Occ=2.000000D+00 E=-4.807990D-01
# MO Center= -8.3D-01, -1.1D-02, -1.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.173809 7 F px 152 0.155009 6 F px
# 185 0.154112 7 F px 72 0.147062 3 C s
# 97 -0.142664 4 O s 156 0.133817 6 F px
# 321 0.128139 12 H s 269 -0.126121 10 F py
# 217 -0.124305 8 C s 64 0.122024 3 C s
#
# Vector 33 Occ=2.000000D+00 E=-4.661926D-01
# MO Center= 1.1D+00, 8.8D-02, 6.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 269 0.269119 10 F py 130 0.254498 5 C s
# 72 -0.242767 3 C s 273 0.231133 10 F py
# 265 0.187888 10 F py 240 -0.183000 9 F py
# 244 -0.157051 9 F py 270 -0.129074 10 F pz
# 236 -0.127609 9 F py 239 0.123946 9 F px
#
# Vector 34 Occ=2.000000D+00 E=-4.603574D-01
# MO Center= 6.1D-01, 6.0D-01, -6.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.294125 6 F px 156 0.252089 6 F px
# 181 -0.245241 7 F px 185 -0.208935 7 F px
# 148 0.205585 6 F px 177 -0.171228 7 F px
# 183 -0.121728 7 F pz 187 -0.105177 7 F pz
# 268 0.104943 10 F px 272 0.095172 10 F px
#
# Vector 35 Occ=2.000000D+00 E=-4.472162D-01
# MO Center= 2.9D-02, 1.6D-02, -2.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.212943 9 F pz 245 0.187685 9 F pz
# 152 0.165755 6 F px 153 0.149339 6 F py
# 237 0.148464 9 F pz 156 0.145302 6 F px
# 157 0.132390 6 F py 126 0.127491 5 C s
# 96 0.125868 4 O pz 8 0.122382 1 C py
#
# Vector 36 Occ=2.000000D+00 E=-4.399276D-01
# MO Center= 8.7D-01, 1.9D-02, 2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.239592 10 F px 272 0.214315 10 F px
# 153 0.193616 6 F py 241 -0.188755 9 F pz
# 157 0.173172 6 F py 264 0.167636 10 F px
# 245 -0.166392 9 F pz 149 0.135708 6 F py
# 237 -0.131092 9 F pz 297 0.125610 11 O px
#
# Vector 37 Occ=2.000000D+00 E=-4.370361D-01
# MO Center= 2.1D-01, 6.7D-01, -2.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.284390 7 F pz 187 0.254343 7 F pz
# 179 0.198997 7 F pz 268 -0.157999 10 F px
# 153 0.151346 6 F py 272 -0.142664 10 F px
# 157 0.132124 6 F py 181 -0.121557 7 F px
# 130 -0.116591 5 C s 264 -0.110584 10 F px
#
# Vector 38 Occ=2.000000D+00 E=-4.263515D-01
# MO Center= 4.7D-01, -2.8D-01, 1.9D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.190711 9 F py 297 0.189107 11 O px
# 244 0.173141 9 F py 183 -0.161680 7 F pz
# 301 0.159812 11 O px 300 -0.148415 11 O s
# 187 -0.142122 7 F pz 236 0.133176 9 F py
# 293 0.131303 11 O px 153 -0.124567 6 F py
#
# Vector 39 Occ=2.000000D+00 E=-4.206178D-01
# MO Center= -6.5D-01, -9.8D-02, 1.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.157369 7 F px 240 -0.149558 9 F py
# 9 0.141731 1 C pz 95 0.139517 4 O py
# 185 0.135985 7 F px 244 -0.135011 9 F py
# 297 -0.133828 11 O px 96 -0.122908 4 O pz
# 67 -0.119618 3 C pz 341 0.118970 14 H s
#
# Vector 40 Occ=2.000000D+00 E=-4.025037D-01
# MO Center= -1.2D+00, -2.9D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.261048 3 C s 130 -0.224775 5 C s
# 39 0.144541 2 O s 94 0.140278 4 O px
# 213 -0.139978 8 C s 8 0.137107 1 C py
# 321 -0.137052 12 H s 98 0.110946 4 O px
# 331 0.111245 13 H s 37 -0.105315 2 O py
#
# Vector 41 Occ=2.000000D+00 E=-3.851232D-01
# MO Center= -2.3D-01, -3.4D-01, -6.1D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.173939 11 O pz 303 0.162058 11 O pz
# 36 -0.128506 2 O px 181 0.129006 7 F px
# 269 0.128910 10 F py 39 -0.125459 2 O s
# 273 0.119265 10 F py 185 0.118169 7 F px
# 295 0.118356 11 O pz 40 -0.116794 2 O px
#
# Vector 42 Occ=2.000000D+00 E=-3.733142D-01
# MO Center= 7.3D-01, -8.1D-01, 4.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.333060 11 O pz 303 0.303593 11 O pz
# 130 0.265466 5 C s 295 0.228237 11 O pz
# 72 -0.121080 3 C s 269 0.108873 10 F py
# 240 -0.108133 9 F py 217 -0.102208 8 C s
# 244 -0.102364 9 F py 297 -0.099376 11 O px
#
# Vector 43 Occ=2.000000D+00 E=-3.414208D-01
# MO Center= -2.0D+00, -1.6D-01, -9.9D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.249846 2 O pz 42 0.233071 2 O pz
# 37 -0.197679 2 O py 96 -0.197838 4 O pz
# 41 -0.182350 2 O py 34 0.170620 2 O pz
# 100 -0.168676 4 O pz 33 -0.134838 2 O py
# 92 -0.135070 4 O pz 95 0.130039 4 O py
#
# Vector 44 Occ=2.000000D+00 E=-3.149219D-01
# MO Center= -1.3D+00, 7.2D-01, 2.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.319976 4 O px 98 0.285261 4 O px
# 130 -0.246362 5 C s 90 0.222022 4 O px
# 95 0.193409 4 O py 72 0.180527 3 C s
# 99 0.178338 4 O py 123 0.138854 5 C px
# 91 0.134743 4 O py 73 0.129357 3 C px
#
# Vector 45 Occ=0.000000D+00 E=-4.727036D-02
# MO Center= -1.0D+00, 4.1D-01, -5.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 0.505655 3 C s 213 0.405963 8 C s
# 130 -0.400641 5 C s 71 -0.365397 3 C pz
# 70 0.286107 3 C py 67 -0.267446 3 C pz
# 100 0.231775 4 O pz 73 0.212560 3 C px
# 96 0.195791 4 O pz 66 0.190819 3 C py
#
# Vector 46 Occ=0.000000D+00 E=-2.090746D-02
# MO Center= 1.5D+00, -2.4D+00, 9.5D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.929384 5 C s 72 1.824135 3 C s
# 353 1.454870 15 H s 217 -1.027164 8 C s
# 14 -0.964647 1 C s 73 0.923785 3 C px
# 352 0.592492 15 H s 343 0.565879 14 H s
# 219 0.547580 8 C py 131 0.515939 5 C px
#
# Vector 47 Occ=0.000000D+00 E=-8.800529D-03
# MO Center= -3.3D+00, -1.4D+00, -2.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.951704 1 C s 130 1.814056 5 C s
# 323 -1.360993 12 H s 333 -1.348687 13 H s
# 72 -1.326580 3 C s 343 -1.309618 14 H s
# 217 -0.925536 8 C s 10 0.910071 1 C s
# 43 -0.744933 2 O s 73 -0.660994 3 C px
#
# Vector 48 Occ=0.000000D+00 E= 2.115157D-02
# MO Center= -2.4D+00, -8.8D-01, -7.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.704792 5 C s 217 -5.408021 8 C s
# 14 -2.686062 1 C s 133 1.848231 5 C pz
# 15 -1.590403 1 C px 343 1.138812 14 H s
# 218 1.076370 8 C px 323 -1.047809 12 H s
# 72 1.006589 3 C s 74 -0.870592 3 C py
#
# Vector 49 Occ=0.000000D+00 E= 2.472781D-02
# MO Center= -2.5D+00, -1.0D+00, -5.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 3.701626 12 H s 217 -1.787495 8 C s
# 333 -1.612248 13 H s 343 -1.578841 14 H s
# 17 1.184237 1 C pz 16 1.124782 1 C py
# 73 0.911662 3 C px 72 0.804982 3 C s
# 75 -0.710513 3 C pz 133 0.537944 5 C pz
#
# Vector 50 Occ=0.000000D+00 E= 2.992216D-02
# MO Center= -3.1D+00, -8.5D-01, 5.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 343 -2.956543 14 H s 333 2.767982 13 H s
# 72 2.448220 3 C s 130 -1.201581 5 C s
# 217 -1.022252 8 C s 73 0.962561 3 C px
# 218 0.888432 8 C px 17 0.689872 1 C pz
# 126 0.573282 5 C s 74 -0.502290 3 C py
#
# Vector 51 Occ=0.000000D+00 E= 3.860664D-02
# MO Center= 5.7D-01, 5.4D-01, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.864050 3 C s 130 -2.424480 5 C s
# 333 -1.917409 13 H s 323 1.888328 12 H s
# 131 1.436884 5 C px 73 1.291940 3 C px
# 126 1.086393 5 C s 14 0.975631 1 C s
# 218 0.970867 8 C px 16 0.873333 1 C py
#
# Vector 52 Occ=0.000000D+00 E= 5.005638D-02
# MO Center= 5.2D-01, -2.4D-01, -3.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.663849 5 C s 72 -3.683695 3 C s
# 217 -3.539663 8 C s 73 -2.026738 3 C px
# 133 1.944042 5 C pz 220 1.675697 8 C pz
# 343 -1.490090 14 H s 126 -1.379354 5 C s
# 323 0.973059 12 H s 159 0.867954 6 F s
#
# Vector 53 Occ=0.000000D+00 E= 6.415040D-02
# MO Center= 9.2D-01, -2.8D-01, 3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.563782 8 C s 130 -7.059501 5 C s
# 72 -4.691467 3 C s 218 -3.844475 8 C px
# 220 -2.826138 8 C pz 132 2.045618 5 C py
# 14 2.023812 1 C s 131 -2.023772 5 C px
# 133 -1.911732 5 C pz 73 -1.751418 3 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.391226D-02
# MO Center= -5.5D-02, -1.8D-01, -6.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.449428 5 C s 72 -2.674396 3 C s
# 133 2.399630 5 C pz 217 -2.355081 8 C s
# 333 2.311711 13 H s 220 -1.637614 8 C pz
# 218 1.615238 8 C px 343 -1.586988 14 H s
# 132 -1.241050 5 C py 15 1.201206 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 8.342138D-02
# MO Center= -2.9D-01, -6.5D-01, -1.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.798958 5 C s 73 -5.736270 3 C px
# 14 -3.190221 1 C s 132 3.012051 5 C py
# 219 -2.979121 8 C py 133 2.687552 5 C pz
# 72 -2.650343 3 C s 16 -2.305242 1 C py
# 74 -2.292113 3 C py 353 -1.797023 15 H s
#
# Vector 56 Occ=0.000000D+00 E= 8.451070D-02
# MO Center= -1.3D+00, -8.8D-01, 4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.315049 3 C s 130 -4.722102 5 C s
# 333 4.262152 13 H s 131 3.994597 5 C px
# 16 -2.497375 1 C py 73 2.205411 3 C px
# 220 2.074042 8 C pz 343 -1.948831 14 H s
# 75 -1.903372 3 C pz 217 -1.820527 8 C s
#
# Vector 57 Occ=0.000000D+00 E= 8.674650D-02
# MO Center= -1.5D+00, 1.9D-01, 2.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.493068 5 C s 72 -7.475881 3 C s
# 73 -2.619521 3 C px 323 2.518015 12 H s
# 74 2.451056 3 C py 132 -2.341965 5 C py
# 343 -2.247491 14 H s 101 -2.049412 4 O s
# 17 1.906802 1 C pz 43 1.769728 2 O s
#
# Vector 58 Occ=0.000000D+00 E= 9.346452D-02
# MO Center= 6.3D-01, -1.7D+00, 5.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.325432 8 C s 14 4.267187 1 C s
# 304 -3.675376 11 O s 353 -2.833608 15 H s
# 213 2.668226 8 C s 72 -2.509907 3 C s
# 323 -2.020824 12 H s 130 -1.778590 5 C s
# 219 -1.627189 8 C py 343 -1.423791 14 H s
#
# Vector 59 Occ=0.000000D+00 E= 1.011483D-01
# MO Center= -1.6D-01, -1.3D-01, -2.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.460030 5 C s 72 -9.912896 3 C s
# 217 -5.376910 8 C s 132 -3.973301 5 C py
# 14 2.943167 1 C s 131 -2.445566 5 C px
# 74 2.427057 3 C py 73 -2.106571 3 C px
# 218 1.832372 8 C px 220 1.822972 8 C pz
#
# Vector 60 Occ=0.000000D+00 E= 1.060388D-01
# MO Center= 4.0D-01, 1.1D-01, 1.1D+00, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.384226 3 C s 219 -3.220219 8 C py
# 343 -3.016273 14 H s 14 1.907273 1 C s
# 131 1.814416 5 C px 217 -1.456810 8 C s
# 220 1.140118 8 C pz 73 -1.122211 3 C px
# 17 1.064848 1 C pz 126 -1.044872 5 C s
#
# Vector 61 Occ=0.000000D+00 E= 1.088650D-01
# MO Center= -1.6D+00, -2.6D-01, -2.5D-01, r^2= 2.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.806132 5 C s 14 7.464899 1 C s
# 72 -6.564358 3 C s 131 -4.469011 5 C px
# 73 -4.310536 3 C px 323 -3.414343 12 H s
# 333 -2.878583 13 H s 219 2.441595 8 C py
# 43 -2.058130 2 O s 133 1.905617 5 C pz
#
# Vector 62 Occ=0.000000D+00 E= 1.142364D-01
# MO Center= -1.6D+00, -3.9D-01, -1.9D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.657505 1 C s 217 -6.503327 8 C s
# 343 -3.632271 14 H s 304 2.392869 11 O s
# 43 -2.181336 2 O s 131 2.141920 5 C px
# 133 -1.939806 5 C pz 333 -1.732246 13 H s
# 68 1.603515 3 C s 220 1.608883 8 C pz
#
# Vector 63 Occ=0.000000D+00 E= 1.225311D-01
# MO Center= -2.0D-02, 8.3D-02, -7.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 31.691436 5 C s 72 -16.698481 3 C s
# 217 -14.947492 8 C s 133 6.346759 5 C pz
# 219 -3.453296 8 C py 14 3.129535 1 C s
# 218 2.645586 8 C px 220 2.563915 8 C pz
# 188 -2.477464 7 F s 132 -2.301308 5 C py
#
# Vector 64 Occ=0.000000D+00 E= 1.289278D-01
# MO Center= -2.2D+00, -3.4D-01, -2.4D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.769556 5 C s 217 -7.085997 8 C s
# 323 -6.258463 12 H s 72 -5.329154 3 C s
# 17 -4.194371 1 C pz 343 3.689769 14 H s
# 74 3.589051 3 C py 14 3.354631 1 C s
# 16 -2.831336 1 C py 219 -2.442142 8 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.393901D-01
# MO Center= -1.7D+00, -1.0D+00, -4.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.256452 5 C s 217 -20.050315 8 C s
# 14 -5.912048 1 C s 16 -3.586148 1 C py
# 133 3.593423 5 C pz 323 -3.580500 12 H s
# 218 3.557357 8 C px 15 -2.862788 1 C px
# 72 2.860780 3 C s 74 -2.757205 3 C py
#
# Vector 66 Occ=0.000000D+00 E= 1.409336D-01
# MO Center= -1.2D+00, 2.0D-01, -4.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 8.818014 5 C px 217 -8.337614 8 C s
# 72 8.228835 3 C s 333 -4.652169 13 H s
# 75 -4.345201 3 C pz 133 3.564759 5 C pz
# 130 3.054255 5 C s 132 -2.908306 5 C py
# 220 2.227278 8 C pz 343 2.086318 14 H s
#
# Vector 67 Occ=0.000000D+00 E= 1.514959D-01
# MO Center= -1.7D+00, -6.5D-01, -3.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.553933 3 C s 217 -20.077106 8 C s
# 73 15.478124 3 C px 130 -13.866634 5 C s
# 131 11.909376 5 C px 14 6.519844 1 C s
# 74 4.218406 3 C py 323 4.030217 12 H s
# 220 3.445997 8 C pz 218 3.392554 8 C px
#
# Vector 68 Occ=0.000000D+00 E= 1.632920D-01
# MO Center= -5.8D-01, 2.2D-01, 5.6D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.374245 5 C s 217 -21.808509 8 C s
# 14 -10.413262 1 C s 72 6.673609 3 C s
# 73 -5.744076 3 C px 133 4.352129 5 C pz
# 132 -4.129428 5 C py 218 3.950985 8 C px
# 74 -3.730747 3 C py 16 -3.267718 1 C py
#
# Vector 69 Occ=0.000000D+00 E= 1.655191D-01
# MO Center= -4.0D-01, -5.3D-01, 3.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -21.769655 8 C s 72 20.235009 3 C s
# 131 7.940107 5 C px 73 7.632020 3 C px
# 218 5.268616 8 C px 219 -4.535654 8 C py
# 133 3.906825 5 C pz 130 3.711723 5 C s
# 220 3.569122 8 C pz 43 -2.625570 2 O s
#
# Vector 70 Occ=0.000000D+00 E= 1.724723D-01
# MO Center= -1.6D+00, -2.3D-01, 1.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.667432 3 C s 130 -14.461011 5 C s
# 217 -11.766223 8 C s 131 9.919753 5 C px
# 73 8.735923 3 C px 14 3.410041 1 C s
# 74 3.231115 3 C py 75 -2.685572 3 C pz
# 220 2.692904 8 C pz 343 -2.631300 14 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.745217D-01
# MO Center= 2.3D-01, -4.2D-01, 2.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.150843 5 C s 217 -4.370585 8 C s
# 133 4.126490 5 C pz 14 -4.090013 1 C s
# 72 3.504594 3 C s 219 -3.134998 8 C py
# 131 2.994608 5 C px 352 -2.555046 15 H s
# 75 -2.466073 3 C pz 74 -1.275072 3 C py
#
# Vector 72 Occ=0.000000D+00 E= 1.828224D-01
# MO Center= -1.4D+00, -5.0D-01, -2.4D-03, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 58.454294 5 C s 72 -32.144319 3 C s
# 73 -24.544792 3 C px 14 -12.677175 1 C s
# 131 -10.130879 5 C px 217 -8.653763 8 C s
# 74 -7.083751 3 C py 133 6.168118 5 C pz
# 16 -4.228090 1 C py 15 -4.077943 1 C px
#
# Vector 73 Occ=0.000000D+00 E= 1.982684D-01
# MO Center= 1.2D-01, -5.3D-01, 8.6D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.997174 1 C s 72 -5.240934 3 C s
# 217 4.509071 8 C s 73 3.463889 3 C px
# 74 3.428047 3 C py 43 3.116795 2 O s
# 213 3.117357 8 C s 133 -2.920265 5 C pz
# 130 -2.701957 5 C s 75 2.113875 3 C pz
#
# Vector 74 Occ=0.000000D+00 E= 2.111448D-01
# MO Center= 3.4D-01, 1.1D-01, 2.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.604461 8 C s 72 -7.540962 3 C s
# 213 -4.133714 8 C s 131 -2.867199 5 C px
# 218 -2.597141 8 C px 14 1.985991 1 C s
# 219 1.912090 8 C py 220 -1.827472 8 C pz
# 130 -1.755795 5 C s 126 1.663653 5 C s
#
# Vector 75 Occ=0.000000D+00 E= 2.130883D-01
# MO Center= -9.6D-01, -1.0D-01, -1.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.296809 3 C s 73 10.282961 3 C px
# 130 -8.746523 5 C s 217 -8.428826 8 C s
# 68 -6.903952 3 C s 10 -4.298104 1 C s
# 131 3.179697 5 C px 132 -3.054917 5 C py
# 43 2.841672 2 O s 74 2.744994 3 C py
#
# Vector 76 Occ=0.000000D+00 E= 2.283534D-01
# MO Center= -2.5D-01, -3.9D-01, 3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.430649 8 C s 72 -4.963099 3 C s
# 131 -3.938095 5 C px 14 3.236673 1 C s
# 73 -3.159182 3 C px 101 -2.682240 4 O s
# 220 -2.252781 8 C pz 130 2.194612 5 C s
# 10 1.958184 1 C s 343 -1.922346 14 H s
#
# Vector 77 Occ=0.000000D+00 E= 2.335270D-01
# MO Center= 1.8D-01, 2.1D-01, 1.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 49.131402 5 C s 72 -33.469455 3 C s
# 217 -13.443752 8 C s 73 -10.708770 3 C px
# 131 -7.443912 5 C px 133 6.204689 5 C pz
# 14 -3.511470 1 C s 68 -2.795026 3 C s
# 132 -2.691496 5 C py 43 2.529282 2 O s
#
# Vector 78 Occ=0.000000D+00 E= 2.449478D-01
# MO Center= -1.6D-01, -3.5D-01, -5.5D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -12.667856 5 C s 217 12.029038 8 C s
# 14 11.687194 1 C s 72 -8.502166 3 C s
# 133 -3.176473 5 C pz 213 -3.070609 8 C s
# 74 2.958137 3 C py 10 2.799846 1 C s
# 220 -2.308090 8 C pz 332 -2.227879 13 H s
#
# Vector 79 Occ=0.000000D+00 E= 2.516046D-01
# MO Center= -6.3D-01, -1.4D-01, -3.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.230208 8 C s 14 -6.927385 1 C s
# 130 -6.765846 5 C s 133 -3.357434 5 C pz
# 219 3.103377 8 C py 126 2.971648 5 C s
# 131 -2.719721 5 C px 343 2.493622 14 H s
# 45 -2.422626 2 O py 10 -2.369452 1 C s
#
# Vector 80 Occ=0.000000D+00 E= 2.615263D-01
# MO Center= 4.1D-01, 1.9D-01, -5.8D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 10.429589 8 C s 72 -8.941346 3 C s
# 126 7.601436 5 C s 73 -5.888224 3 C px
# 131 -4.201818 5 C px 14 -4.098742 1 C s
# 130 4.009996 5 C s 188 -2.751768 7 F s
# 159 -2.533993 6 F s 16 -2.291135 1 C py
#
# Vector 81 Occ=0.000000D+00 E= 2.715374D-01
# MO Center= -4.2D-01, 1.2D-01, -2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.819624 8 C s 14 -10.650299 1 C s
# 72 -5.902379 3 C s 126 -5.199528 5 C s
# 131 -5.188580 5 C px 68 4.776269 3 C s
# 10 -4.213685 1 C s 73 -3.700645 3 C px
# 130 -3.464703 5 C s 220 -2.470295 8 C pz
#
# Vector 82 Occ=0.000000D+00 E= 2.783713D-01
# MO Center= 4.7D-01, -4.0D-01, 3.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 26.426142 5 C s 217 -10.143651 8 C s
# 213 8.260279 8 C s 72 -8.008205 3 C s
# 14 -6.146259 1 C s 133 5.390747 5 C pz
# 73 -3.275591 3 C px 218 2.996847 8 C px
# 275 -2.650331 10 F s 74 -2.627423 3 C py
#
# Vector 83 Occ=0.000000D+00 E= 2.801022D-01
# MO Center= -5.4D-01, -1.7D-01, -6.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.027483 1 C s 43 -7.356784 2 O s
# 217 -6.502098 8 C s 10 6.382371 1 C s
# 44 3.304540 2 O px 126 -2.730599 5 C s
# 72 2.665048 3 C s 323 -2.251559 12 H s
# 73 2.017232 3 C px 132 -1.588948 5 C py
#
# Vector 84 Occ=0.000000D+00 E= 2.909708D-01
# MO Center= 5.2D-01, -5.8D-03, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 21.554422 3 C s 130 -19.170852 5 C s
# 131 8.668813 5 C px 73 8.479333 3 C px
# 217 -4.378293 8 C s 75 -3.570166 3 C pz
# 126 3.156429 5 C s 219 -2.728508 8 C py
# 275 1.974480 10 F s 220 1.935740 8 C pz
#
# Vector 85 Occ=0.000000D+00 E= 2.931533D-01
# MO Center= -4.0D-01, 9.3D-02, 4.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -41.016860 5 C s 72 37.455529 3 C s
# 73 18.902662 3 C px 131 9.137688 5 C px
# 213 -6.578204 8 C s 304 5.341132 11 O s
# 133 -3.595686 5 C pz 101 -3.460809 4 O s
# 217 -3.289590 8 C s 305 2.696791 11 O px
#
# Vector 86 Occ=0.000000D+00 E= 3.026457D-01
# MO Center= -1.2D+00, 6.4D-01, 7.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.016487 8 C s 72 -9.785660 3 C s
# 14 4.665450 1 C s 73 -4.532295 3 C px
# 101 4.174656 4 O s 10 3.868569 1 C s
# 131 -3.850265 5 C px 74 -3.272614 3 C py
# 304 -3.236890 11 O s 75 2.776876 3 C pz
#
# Vector 87 Occ=0.000000D+00 E= 3.113728D-01
# MO Center= -8.1D-01, 3.5D-01, 5.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.433109 3 C s 217 -5.340693 8 C s
# 101 -4.917624 4 O s 213 -3.779427 8 C s
# 75 3.135332 3 C pz 246 2.676040 9 F s
# 343 -2.677792 14 H s 130 -2.258150 5 C s
# 14 1.998187 1 C s 126 1.978610 5 C s
#
# Vector 88 Occ=0.000000D+00 E= 3.162624D-01
# MO Center= -4.1D-01, 4.2D-02, -1.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.028982 3 C s 14 -10.470154 1 C s
# 43 -6.724852 2 O s 130 -6.677717 5 C s
# 217 -6.693969 8 C s 74 -5.107515 3 C py
# 131 5.076569 5 C px 75 -3.997176 3 C pz
# 68 3.224819 3 C s 15 -3.155157 1 C px
#
# Vector 89 Occ=0.000000D+00 E= 3.226932D-01
# MO Center= 3.5D-01, 2.9D-03, 4.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.344798 5 C s 68 -2.787587 3 C s
# 217 -1.800651 8 C s 218 1.793486 8 C px
# 246 -1.769630 9 F s 220 -1.730243 8 C pz
# 323 -1.715813 12 H s 131 -1.699225 5 C px
# 213 1.652496 8 C s 72 -1.450002 3 C s
#
# Vector 90 Occ=0.000000D+00 E= 3.284313D-01
# MO Center= 6.2D-01, -2.3D-01, 3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.166601 3 C s 14 -7.145313 1 C s
# 304 -5.775356 11 O s 131 5.570766 5 C px
# 73 5.177076 3 C px 130 -4.950321 5 C s
# 217 -4.035178 8 C s 10 -3.534662 1 C s
# 219 -3.249029 8 C py 75 -2.629257 3 C pz
#
# Vector 91 Occ=0.000000D+00 E= 3.321605D-01
# MO Center= 3.5D-01, -2.6D-01, -1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.282355 5 C s 72 -12.701601 3 C s
# 304 -7.267461 11 O s 213 4.378123 8 C s
# 73 -4.126205 3 C px 131 -3.504740 5 C px
# 132 -3.428637 5 C py 14 3.023462 1 C s
# 101 -3.023994 4 O s 219 -2.224147 8 C py
#
# Vector 92 Occ=0.000000D+00 E= 3.392651D-01
# MO Center= 1.4D+00, -1.4D-01, 5.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.998982 5 C s 73 -6.147632 3 C px
# 72 -5.161032 3 C s 304 4.749759 11 O s
# 217 -4.111660 8 C s 218 4.018213 8 C px
# 246 -3.179370 9 F s 131 -2.808210 5 C px
# 213 -2.512414 8 C s 74 -2.477738 3 C py
#
# Vector 93 Occ=0.000000D+00 E= 3.515901D-01
# MO Center= -5.3D-01, -8.8D-02, -3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 6.540514 3 C px 217 -5.862449 8 C s
# 72 5.587367 3 C s 213 -3.989389 8 C s
# 130 -3.252352 5 C s 44 -3.192674 2 O px
# 126 2.795822 5 C s 10 -2.274738 1 C s
# 43 2.068228 2 O s 133 2.008962 5 C pz
#
# Vector 94 Occ=0.000000D+00 E= 3.546669D-01
# MO Center= 5.0D-01, 5.4D-01, -2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.810121 3 C s 217 -8.983847 8 C s
# 43 -6.387147 2 O s 75 -3.742124 3 C pz
# 131 3.533379 5 C px 73 3.462896 3 C px
# 132 -3.410040 5 C py 126 3.133786 5 C s
# 133 3.121365 5 C pz 275 -2.323671 10 F s
#
# Vector 95 Occ=0.000000D+00 E= 3.584895D-01
# MO Center= 3.5D-01, 5.1D-01, -4.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.610322 5 C s 217 -10.981115 8 C s
# 133 5.187627 5 C pz 131 3.958187 5 C px
# 43 -3.218735 2 O s 73 -3.155470 3 C px
# 10 2.391185 1 C s 101 -2.246734 4 O s
# 132 -2.231764 5 C py 246 -2.043341 9 F s
#
# Vector 96 Occ=0.000000D+00 E= 3.667854D-01
# MO Center= 5.4D-01, 1.8D-01, 4.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.184764 5 C s 217 -7.149141 8 C s
# 72 6.144760 3 C s 131 6.174649 5 C px
# 126 -5.807210 5 C s 73 4.837945 3 C px
# 132 -3.501691 5 C py 44 -3.076333 2 O px
# 220 3.076000 8 C pz 275 -2.888825 10 F s
#
# Vector 97 Occ=0.000000D+00 E= 3.708956D-01
# MO Center= 2.3D-01, 4.0D-01, -4.8D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.088622 5 C s 217 -15.157493 8 C s
# 73 -9.853934 3 C px 14 -7.848094 1 C s
# 304 5.552855 11 O s 74 -4.855327 3 C py
# 132 -3.136306 5 C py 219 2.801529 8 C py
# 220 2.414826 8 C pz 15 -2.324341 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 3.828421D-01
# MO Center= 3.4D-01, 3.3D-01, -5.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.585569 5 C s 73 -7.211148 3 C px
# 72 -5.845317 3 C s 133 5.301759 5 C pz
# 74 -5.111599 3 C py 132 4.461599 5 C py
# 213 3.559109 8 C s 217 -3.419445 8 C s
# 219 -2.795482 8 C py 126 -1.999342 5 C s
#
# Vector 99 Occ=0.000000D+00 E= 3.925910D-01
# MO Center= 5.3D-01, -4.2D-02, 2.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 31.896988 8 C s 130 -20.351103 5 C s
# 304 -12.744263 11 O s 218 -5.801704 8 C px
# 14 -5.735111 1 C s 352 5.667015 15 H s
# 73 -4.997864 3 C px 132 4.857231 5 C py
# 220 -4.169853 8 C pz 72 -3.815277 3 C s
#
# Vector 100 Occ=0.000000D+00 E= 4.063550D-01
# MO Center= 3.1D-01, 5.6D-01, -7.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 38.664580 5 C s 72 -20.919640 3 C s
# 131 -10.836116 5 C px 73 -7.815054 3 C px
# 217 -6.398072 8 C s 74 -5.359798 3 C py
# 304 -4.390373 11 O s 43 -3.782321 2 O s
# 188 -3.790904 7 F s 14 -3.413743 1 C s
#
# Vector 101 Occ=0.000000D+00 E= 4.138968D-01
# MO Center= -1.8D+00, -8.0D-01, -4.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.893158 5 C s 72 -7.847568 3 C s
# 73 -4.160102 3 C px 131 -2.903738 5 C px
# 304 2.885977 11 O s 159 -2.434349 6 F s
# 217 -2.369718 8 C s 342 -2.024789 14 H s
# 16 -1.852035 1 C py 275 -1.655629 10 F s
#
# Vector 102 Occ=0.000000D+00 E= 4.223962D-01
# MO Center= 3.4D-01, 1.4D-01, 2.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 31.066270 3 C s 217 -17.459624 8 C s
# 130 -12.342290 5 C s 131 8.815877 5 C px
# 304 7.410163 11 O s 73 6.634406 3 C px
# 43 -5.858562 2 O s 218 3.314995 8 C px
# 14 -3.179635 1 C s 219 -3.039121 8 C py
#
# Vector 103 Occ=0.000000D+00 E= 4.314836D-01
# MO Center= 7.2D-01, 1.4D-01, 4.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 26.599019 8 C s 72 -20.450652 3 C s
# 130 -10.004820 5 C s 131 -8.408196 5 C px
# 73 -7.150246 3 C px 43 6.833142 2 O s
# 275 -6.107631 10 F s 68 -5.852515 3 C s
# 133 -4.760977 5 C pz 220 -4.678019 8 C pz
#
# Vector 104 Occ=0.000000D+00 E= 4.359887D-01
# MO Center= -2.2D-01, 1.9D-01, 3.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.531390 3 C s 130 -9.183771 5 C s
# 126 -8.626019 5 C s 217 -8.130226 8 C s
# 131 6.890202 5 C px 73 6.686330 3 C px
# 68 3.967761 3 C s 246 3.755183 9 F s
# 188 2.418793 7 F s 101 -2.385480 4 O s
#
# Vector 105 Occ=0.000000D+00 E= 4.491131D-01
# MO Center= -7.8D-01, 2.0D-01, -2.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.597997 5 C s 72 -7.107819 3 C s
# 73 -5.998508 3 C px 188 4.391345 7 F s
# 352 3.900035 15 H s 159 -3.822922 6 F s
# 305 -3.586970 11 O px 190 -2.931576 7 F py
# 68 2.775167 3 C s 304 -2.670024 11 O s
#
# Vector 106 Occ=0.000000D+00 E= 4.660554D-01
# MO Center= 5.3D-01, 6.5D-01, -2.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 59.238131 5 C s 72 -41.653921 3 C s
# 73 -19.434427 3 C px 131 -8.121078 5 C px
# 217 -7.053308 8 C s 188 -6.623928 7 F s
# 133 6.334139 5 C pz 14 -5.274159 1 C s
# 101 4.987141 4 O s 213 -4.008700 8 C s
#
# Vector 107 Occ=0.000000D+00 E= 4.767934D-01
# MO Center= -3.5D-01, -7.1D-01, 2.9D-03, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.790941 5 C s 217 -8.538848 8 C s
# 352 -7.663195 15 H s 304 6.328232 11 O s
# 72 5.353515 3 C s 159 -5.147416 6 F s
# 44 5.040531 2 O px 73 4.636857 3 C px
# 305 4.290442 11 O px 219 -3.005905 8 C py
#
# Vector 108 Occ=0.000000D+00 E= 4.810753D-01
# MO Center= -7.0D-01, -6.7D-01, -2.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.637606 5 C s 217 -10.483514 8 C s
# 73 -6.694867 3 C px 101 -4.786406 4 O s
# 68 4.633918 3 C s 304 3.972207 11 O s
# 14 -3.898454 1 C s 72 -3.713083 3 C s
# 44 3.603632 2 O px 159 -3.619898 6 F s
#
# Vector 109 Occ=0.000000D+00 E= 4.921099D-01
# MO Center= -5.4D-01, -3.4D-01, 3.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.407756 5 C s 126 8.249676 5 C s
# 217 -6.775259 8 C s 213 -5.326087 8 C s
# 101 -5.120720 4 O s 73 -4.384510 3 C px
# 352 -3.428136 15 H s 275 3.242608 10 F s
# 10 3.014053 1 C s 72 2.875836 3 C s
#
# Vector 110 Occ=0.000000D+00 E= 5.082373D-01
# MO Center= -7.7D-01, -3.0D-01, -3.5D-02, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.342068 3 C s 213 7.135924 8 C s
# 43 -4.628990 2 O s 14 3.582719 1 C s
# 159 3.195762 6 F s 10 -3.017353 1 C s
# 126 -2.759942 5 C s 217 2.389755 8 C s
# 304 -2.314341 11 O s 73 -2.153998 3 C px
#
# Vector 111 Occ=0.000000D+00 E= 5.111184D-01
# MO Center= -1.2D+00, -5.7D-01, 9.7D-03, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 27.263099 5 C s 72 -14.089332 3 C s
# 73 -9.884542 3 C px 14 -7.350370 1 C s
# 68 6.098844 3 C s 217 -5.512321 8 C s
# 131 -4.623586 5 C px 352 -4.341829 15 H s
# 74 -4.130372 3 C py 133 3.841102 5 C pz
#
# Vector 112 Occ=0.000000D+00 E= 5.262728D-01
# MO Center= -2.6D+00, -7.4D-01, -1.0D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.036764 5 C s 72 -10.328801 3 C s
# 73 -7.766762 3 C px 14 -6.880948 1 C s
# 10 6.769294 1 C s 68 6.534482 3 C s
# 213 3.668549 8 C s 131 -3.301176 5 C px
# 44 -2.706635 2 O px 11 -2.552792 1 C px
#
# Vector 113 Occ=0.000000D+00 E= 5.350324D-01
# MO Center= -2.4D+00, -2.8D-01, -6.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.945518 1 C s 130 -10.410291 5 C s
# 72 5.229145 3 C s 14 5.031617 1 C s
# 73 4.907861 3 C px 68 -4.221831 3 C s
# 332 -3.683418 13 H s 6 -3.272064 1 C s
# 131 3.203567 5 C px 213 -3.111556 8 C s
#
# Vector 114 Occ=0.000000D+00 E= 5.528971D-01
# MO Center= -2.3D+00, -7.7D-01, 3.0D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.633569 1 C s 130 -8.139504 5 C s
# 72 6.385892 3 C s 14 5.919313 1 C s
# 213 -5.125782 8 C s 342 -3.952093 14 H s
# 44 3.267603 2 O px 13 3.115128 1 C pz
# 101 -2.653129 4 O s 127 2.626548 5 C px
#
# Vector 115 Occ=0.000000D+00 E= 5.614825D-01
# MO Center= -3.8D-01, -7.4D-01, 3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.189225 8 C s 126 8.134394 5 C s
# 10 -6.887423 1 C s 130 -5.953525 5 C s
# 14 -3.968257 1 C s 213 3.932863 8 C s
# 68 3.666474 3 C s 131 -2.356802 5 C px
# 43 2.317382 2 O s 342 2.281884 14 H s
#
# Vector 116 Occ=0.000000D+00 E= 5.818693D-01
# MO Center= -9.2D-01, -7.1D-01, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.989327 5 C s 217 -12.667098 8 C s
# 68 -10.448821 3 C s 10 -9.213759 1 C s
# 14 -6.658620 1 C s 213 -5.834455 8 C s
# 43 5.126231 2 O s 127 -4.330249 5 C px
# 275 3.218204 10 F s 322 3.230839 12 H s
#
# Vector 117 Occ=0.000000D+00 E= 5.894936D-01
# MO Center= -2.0D+00, -5.8D-01, -1.9D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.810935 1 C s 14 11.701161 1 C s
# 72 -7.154182 3 C s 130 4.517185 5 C s
# 43 -4.320482 2 O s 44 4.298883 2 O px
# 332 -4.245762 13 H s 73 -3.214665 3 C px
# 6 -3.096306 1 C s 213 -2.829323 8 C s
#
# Vector 118 Occ=0.000000D+00 E= 6.070767D-01
# MO Center= -4.9D-01, -2.2D-01, -3.7D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.627424 3 C s 130 -8.059897 5 C s
# 14 -6.441722 1 C s 217 -6.331394 8 C s
# 131 5.829157 5 C px 68 5.272634 3 C s
# 73 4.550420 3 C px 10 -4.496920 1 C s
# 127 3.643589 5 C px 126 3.392934 5 C s
#
# Vector 119 Occ=0.000000D+00 E= 6.263586D-01
# MO Center= -4.8D-01, -3.8D-01, -8.3D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.918390 5 C s 213 -13.500046 8 C s
# 217 -7.252373 8 C s 72 -6.155964 3 C s
# 126 5.641963 5 C s 127 4.520358 5 C px
# 159 -4.253224 6 F s 69 4.081254 3 C px
# 304 4.033845 11 O s 68 -3.541042 3 C s
#
# Vector 120 Occ=0.000000D+00 E= 6.491657D-01
# MO Center= 3.0D-03, -3.8D-01, 2.5D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.319563 8 C s 130 9.657306 5 C s
# 217 -4.923200 8 C s 128 -3.980882 5 C py
# 68 3.612552 3 C s 209 -3.473228 8 C s
# 14 -3.296362 1 C s 74 -3.229582 3 C py
# 133 3.135165 5 C pz 72 3.105790 3 C s
#
# Vector 121 Occ=0.000000D+00 E= 6.635942D-01
# MO Center= -1.1D-01, 9.6D-02, -7.0D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 19.375511 3 C s 126 -12.050004 5 C s
# 130 -9.927441 5 C s 217 8.556447 8 C s
# 213 6.412053 8 C s 127 4.687651 5 C px
# 14 -3.897047 1 C s 43 -3.525374 2 O s
# 64 -3.506936 3 C s 73 -3.364050 3 C px
#
# Vector 122 Occ=0.000000D+00 E= 6.697367D-01
# MO Center= -5.8D-01, 2.2D-01, 4.2D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 23.727747 8 C s 72 -21.170210 3 C s
# 130 20.334743 5 C s 68 -15.562375 3 C s
# 126 -14.867444 5 C s 101 8.153366 4 O s
# 73 -7.941699 3 C px 131 -5.284686 5 C px
# 209 -5.274089 8 C s 304 -5.001529 11 O s
#
# Vector 123 Occ=0.000000D+00 E= 6.749126D-01
# MO Center= 8.4D-01, 7.7D-01, -2.0D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.536027 5 C s 213 12.044935 8 C s
# 130 11.397896 5 C s 68 -10.906714 3 C s
# 72 -9.316538 3 C s 188 -7.660278 7 F s
# 122 -6.888197 5 C s 159 -6.304730 6 F s
# 246 -4.610943 9 F s 140 -3.829035 5 C dxx
#
# Vector 124 Occ=0.000000D+00 E= 6.965523D-01
# MO Center= -1.8D-01, 7.8D-02, -4.4D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -25.689437 8 C s 126 25.315089 5 C s
# 72 13.262678 3 C s 130 -11.562890 5 C s
# 304 6.870083 11 O s 209 6.525993 8 C s
# 122 -6.051980 5 C s 43 -5.291824 2 O s
# 70 -4.909512 3 C py 275 4.457434 10 F s
#
# Vector 125 Occ=0.000000D+00 E= 6.988626D-01
# MO Center= 4.1D-01, -5.7D-02, 4.4D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.511060 5 C s 304 6.350732 11 O s
# 217 -5.619835 8 C s 213 -5.335615 8 C s
# 126 -5.093553 5 C s 275 -5.037777 10 F s
# 10 -4.773338 1 C s 159 4.771257 6 F s
# 215 4.373631 8 C py 216 4.211596 8 C pz
#
# Vector 126 Occ=0.000000D+00 E= 7.283342D-01
# MO Center= -5.3D-01, -5.7D-02, -6.9D-03, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -12.168176 8 C s 68 12.050578 3 C s
# 10 -10.474367 1 C s 275 4.733945 10 F s
# 126 -4.583680 5 C s 44 -4.514524 2 O px
# 127 4.016139 5 C px 129 3.976641 5 C pz
# 72 -3.834883 3 C s 214 3.511198 8 C px
#
# Vector 127 Occ=0.000000D+00 E= 7.541309D-01
# MO Center= -1.2D+00, -4.4D-01, -6.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 16.839744 1 C s 43 -15.971724 2 O s
# 126 -12.923736 5 C s 130 12.197983 5 C s
# 68 12.110810 3 C s 217 -5.583074 8 C s
# 6 -4.854477 1 C s 11 4.421713 1 C px
# 71 -3.727090 3 C pz 129 3.639255 5 C pz
#
# Vector 128 Occ=0.000000D+00 E= 7.612181D-01
# MO Center= -1.7D+00, -7.8D-01, -1.9D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.784402 5 C s 217 7.210535 8 C s
# 72 -6.201928 3 C s 304 -4.538381 11 O s
# 213 -4.515591 8 C s 352 4.447209 15 H s
# 44 -3.965524 2 O px 305 -3.867175 11 O px
# 14 -3.822385 1 C s 73 -3.765771 3 C px
#
# Vector 129 Occ=0.000000D+00 E= 7.896708D-01
# MO Center= -1.2D-01, -3.4D-01, 8.0D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.627222 1 C s 130 -9.145589 5 C s
# 44 5.711059 2 O px 43 -4.535932 2 O s
# 275 3.966235 10 F s 217 3.623224 8 C s
# 216 -3.502831 8 C pz 6 -3.479867 1 C s
# 213 -3.101280 8 C s 72 2.895460 3 C s
#
# Vector 130 Occ=0.000000D+00 E= 8.101756D-01
# MO Center= -6.5D-01, -8.9D-01, -2.7D-04, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.303872 5 C s 72 -14.976877 3 C s
# 126 11.140077 5 C s 43 6.918953 2 O s
# 68 -6.593784 3 C s 69 -5.160809 3 C px
# 71 5.057531 3 C pz 10 -4.776826 1 C s
# 97 -4.723290 4 O s 70 4.367381 3 C py
#
# Vector 131 Occ=0.000000D+00 E= 8.224353D-01
# MO Center= 3.9D-01, -4.6D-01, 2.4D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.087017 3 C s 130 -6.680928 5 C s
# 213 -5.580878 8 C s 159 -4.869452 6 F s
# 246 3.714885 9 F s 188 3.624635 7 F s
# 128 -3.351312 5 C py 214 -3.274244 8 C px
# 10 2.795319 1 C s 129 -2.754651 5 C pz
#
# Vector 132 Occ=0.000000D+00 E= 8.404782D-01
# MO Center= -2.7D+00, -8.0D-01, -1.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.363400 5 C s 217 -4.571311 8 C s
# 126 -3.110701 5 C s 73 -2.287837 3 C px
# 188 2.271842 7 F s 129 -2.094899 5 C pz
# 128 -2.081561 5 C py 101 -1.964652 4 O s
# 159 -1.733108 6 F s 213 1.617555 8 C s
#
# Vector 133 Occ=0.000000D+00 E= 8.479208D-01
# MO Center= -1.1D+00, -4.8D-01, -1.3D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 13.529352 5 C s 130 -9.630989 5 C s
# 68 -7.883590 3 C s 69 -7.485419 3 C px
# 14 6.420073 1 C s 217 4.657244 8 C s
# 44 4.528262 2 O px 70 -4.084478 3 C py
# 246 4.050691 9 F s 127 -3.712262 5 C px
#
# Vector 134 Occ=0.000000D+00 E= 8.969318D-01
# MO Center= -1.8D-01, -1.6D-01, 1.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.836962 1 C s 43 -4.578106 2 O s
# 213 4.362709 8 C s 217 3.964897 8 C s
# 159 -3.448489 6 F s 126 2.946202 5 C s
# 44 2.620714 2 O px 275 -2.573268 10 F s
# 188 2.482923 7 F s 73 -2.231389 3 C px
#
# Vector 135 Occ=0.000000D+00 E= 9.134104D-01
# MO Center= -3.8D-01, -6.2D-01, 1.2D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.510799 5 C s 217 9.672434 8 C s
# 304 -6.551973 11 O s 72 -6.009884 3 C s
# 10 4.331636 1 C s 68 -4.231483 3 C s
# 69 -3.887809 3 C px 97 -3.600166 4 O s
# 215 -3.297409 8 C py 73 -3.244992 3 C px
#
# Vector 136 Occ=0.000000D+00 E= 9.477537D-01
# MO Center= -3.8D-01, -6.6D-01, 8.6D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.387223 8 C s 126 -4.602192 5 C s
# 68 4.107347 3 C s 304 -3.973034 11 O s
# 127 2.808574 5 C px 246 -2.569312 9 F s
# 69 2.515598 3 C px 72 -2.525175 3 C s
# 217 2.211921 8 C s 14 2.128756 1 C s
#
# Vector 137 Occ=0.000000D+00 E= 9.708164D-01
# MO Center= -6.9D-01, -5.0D-01, 1.0D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.512382 8 C s 304 -3.769126 11 O s
# 127 -2.733758 5 C px 126 -2.477123 5 C s
# 39 2.439224 2 O s 214 2.002539 8 C px
# 216 -1.927604 8 C pz 97 1.871488 4 O s
# 215 -1.873678 8 C py 217 1.751514 8 C s
#
# Vector 138 Occ=0.000000D+00 E= 1.008388D+00
# MO Center= -5.9D-01, -8.1D-01, -3.2D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.496637 8 C s 72 -5.494051 3 C s
# 130 -4.929440 5 C s 300 -3.511354 11 O s
# 215 -3.233509 8 C py 304 -2.781977 11 O s
# 218 -1.971902 8 C px 97 -1.955544 4 O s
# 39 -1.940924 2 O s 220 -1.917683 8 C pz
#
# Vector 139 Occ=0.000000D+00 E= 1.025360D+00
# MO Center= -2.1D+00, -8.4D-01, -1.0D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.481592 3 C s 126 -5.032467 5 C s
# 127 3.111530 5 C px 97 -2.061906 4 O s
# 13 -1.865194 1 C pz 130 -1.831813 5 C s
# 39 -1.778762 2 O s 131 1.401623 5 C px
# 217 1.403168 8 C s 69 1.374954 3 C px
#
# Vector 140 Occ=0.000000D+00 E= 1.040708D+00
# MO Center= -9.6D-01, -5.5D-01, 7.0D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.998862 5 C s 304 4.622586 11 O s
# 68 -4.153295 3 C s 101 3.168194 4 O s
# 215 2.640776 8 C py 128 -2.515557 5 C py
# 43 -2.437333 2 O s 275 -2.232988 10 F s
# 39 2.213684 2 O s 214 2.110848 8 C px
#
# Vector 141 Occ=0.000000D+00 E= 1.051781D+00
# MO Center= -1.3D+00, -4.9D-01, -1.3D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.551691 3 C s 43 -5.515087 2 O s
# 72 3.606138 3 C s 73 3.397322 3 C px
# 130 -2.995401 5 C s 97 -2.460586 4 O s
# 14 1.869955 1 C s 126 -1.816307 5 C s
# 64 -1.738397 3 C s 214 1.580010 8 C px
#
# Vector 142 Occ=0.000000D+00 E= 1.063683D+00
# MO Center= -1.8D+00, -2.0D-01, 2.8D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.686758 3 C s 130 -7.672887 5 C s
# 73 4.862293 3 C px 97 3.736479 4 O s
# 101 3.309167 4 O s 131 3.066634 5 C px
# 43 -3.000567 2 O s 70 -2.822193 3 C py
# 304 -2.502597 11 O s 300 2.419178 11 O s
#
# Vector 143 Occ=0.000000D+00 E= 1.077626D+00
# MO Center= -3.6D-01, -9.0D-01, -1.2D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.080594 3 C s 217 -6.560445 8 C s
# 304 6.093736 11 O s 130 -6.045732 5 C s
# 300 -5.411907 11 O s 43 -3.839600 2 O s
# 73 3.294793 3 C px 131 3.236927 5 C px
# 68 3.177892 3 C s 10 2.790994 1 C s
#
# Vector 144 Occ=0.000000D+00 E= 1.088220D+00
# MO Center= -9.7D-01, -2.5D-02, 5.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.245903 4 O s 213 2.946176 8 C s
# 130 -2.930080 5 C s 68 -2.734547 3 C s
# 128 -2.748081 5 C py 39 2.380314 2 O s
# 129 -2.214552 5 C pz 72 2.053173 3 C s
# 75 -1.996161 3 C pz 100 -1.909548 4 O pz
#
# Vector 145 Occ=0.000000D+00 E= 1.093260D+00
# MO Center= -9.4D-01, -5.4D-01, 9.4D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -8.800064 5 C s 72 8.447488 3 C s
# 68 6.360938 3 C s 101 -4.170103 4 O s
# 73 3.989906 3 C px 39 -3.544003 2 O s
# 10 2.823188 1 C s 300 2.715767 11 O s
# 126 -2.305625 5 C s 131 2.277654 5 C px
#
# Vector 146 Occ=0.000000D+00 E= 1.106846D+00
# MO Center= -1.1D+00, 4.2D-01, 1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.701529 3 C s 130 -3.994218 5 C s
# 73 3.257002 3 C px 68 -3.146873 3 C s
# 97 2.987769 4 O s 126 2.435640 5 C s
# 131 2.303838 5 C px 304 -2.288272 11 O s
# 213 2.237100 8 C s 127 -2.109087 5 C px
#
# Vector 147 Occ=0.000000D+00 E= 1.125471D+00
# MO Center= -1.8D-01, -6.5D-01, 9.1D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.404032 11 O s 68 6.282063 3 C s
# 126 -5.589975 5 C s 130 -3.506173 5 C s
# 215 3.512116 8 C py 73 2.896390 3 C px
# 302 2.903209 11 O py 127 2.806579 5 C px
# 213 -2.432983 8 C s 69 2.311638 3 C px
#
# Vector 148 Occ=0.000000D+00 E= 1.130611D+00
# MO Center= -8.1D-01, -7.8D-02, 1.7D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.363971 8 C s 130 -6.279087 5 C s
# 39 -4.049876 2 O s 300 4.020857 11 O s
# 214 3.468089 8 C px 72 -3.330329 3 C s
# 126 3.248132 5 C s 129 3.250788 5 C pz
# 68 -3.142689 3 C s 127 -2.430680 5 C px
#
# Vector 149 Occ=0.000000D+00 E= 1.151028D+00
# MO Center= -7.2D-01, 4.6D-02, 1.7D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.782315 5 C s 300 7.520804 11 O s
# 213 -6.714868 8 C s 73 -5.491595 3 C px
# 215 4.543017 8 C py 97 4.484824 4 O s
# 217 -3.863994 8 C s 72 -3.606246 3 C s
# 43 -3.186697 2 O s 128 -3.159763 5 C py
#
# Vector 150 Occ=0.000000D+00 E= 1.154737D+00
# MO Center= -1.1D+00, -3.9D-01, 6.0D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.742092 5 C s 68 -8.408529 3 C s
# 130 -6.869601 5 C s 217 5.493511 8 C s
# 39 -4.600626 2 O s 10 4.567287 1 C s
# 300 -3.825406 11 O s 97 -3.488022 4 O s
# 44 3.366529 2 O px 304 3.325302 11 O s
#
# Vector 151 Occ=0.000000D+00 E= 1.173987D+00
# MO Center= -8.5D-01, -5.1D-01, -9.5D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.625258 3 C s 217 -11.629476 8 C s
# 39 7.057764 2 O s 73 4.902189 3 C px
# 101 -4.625484 4 O s 131 4.400598 5 C px
# 10 -3.613380 1 C s 304 3.515324 11 O s
# 43 -3.096976 2 O s 68 2.743339 3 C s
#
# Vector 152 Occ=0.000000D+00 E= 1.182461D+00
# MO Center= -3.2D-01, -2.8D-02, 4.3D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.132274 3 C s 130 -11.134128 5 C s
# 68 -10.070882 3 C s 126 8.212710 5 C s
# 73 7.933321 3 C px 213 -6.568424 8 C s
# 217 -5.292974 8 C s 129 5.155883 5 C pz
# 131 4.954389 5 C px 14 3.939950 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 1.214650D+00
# MO Center= -1.8D+00, -5.6D-01, -2.1D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.738356 2 O s 217 -4.736680 8 C s
# 14 -3.914077 1 C s 39 3.831990 2 O s
# 69 3.284319 3 C px 11 -3.019089 1 C px
# 68 -2.879041 3 C s 130 2.741842 5 C s
# 10 -2.712274 1 C s 97 2.615504 4 O s
#
# Vector 154 Occ=0.000000D+00 E= 1.222820D+00
# MO Center= -4.0D-01, -1.4D-01, 4.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.418128 3 C s 126 4.464886 5 C s
# 97 4.100726 4 O s 300 -3.928381 11 O s
# 73 3.572449 3 C px 130 -3.444108 5 C s
# 214 3.260227 8 C px 217 -3.133027 8 C s
# 68 -3.100443 3 C s 39 3.081126 2 O s
#
# Vector 155 Occ=0.000000D+00 E= 1.232262D+00
# MO Center= -2.7D-01, -6.6D-02, 2.1D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.473128 3 C s 10 5.200348 1 C s
# 213 -4.512683 8 C s 39 -4.371435 2 O s
# 43 -3.861397 2 O s 217 -3.722066 8 C s
# 97 3.613094 4 O s 127 3.476350 5 C px
# 304 3.165285 11 O s 216 2.911798 8 C pz
#
# Vector 156 Occ=0.000000D+00 E= 1.259542D+00
# MO Center= -6.0D-01, -5.8D-01, -9.7D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.108171 5 C s 10 -8.063502 1 C s
# 213 -5.294135 8 C s 14 -4.533587 1 C s
# 43 3.801200 2 O s 11 -3.430257 1 C px
# 127 -3.223520 5 C px 69 -3.168780 3 C px
# 44 -2.899281 2 O px 72 2.868962 3 C s
#
# Vector 157 Occ=0.000000D+00 E= 1.275005D+00
# MO Center= -1.9D-01, -2.3D-01, 1.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.847991 1 C s 126 -9.383554 5 C s
# 213 6.924135 8 C s 43 -5.925170 2 O s
# 300 -4.921936 11 O s 14 4.630026 1 C s
# 39 -3.789474 2 O s 11 3.716761 1 C px
# 72 3.369339 3 C s 44 3.213967 2 O px
#
# Vector 158 Occ=0.000000D+00 E= 1.290625D+00
# MO Center= -8.4D-01, -1.4D-01, -1.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.501892 3 C s 130 -5.255702 5 C s
# 39 -4.180366 2 O s 126 -2.931329 5 C s
# 73 2.859872 3 C px 43 -2.814651 2 O s
# 10 2.565608 1 C s 216 -2.324458 8 C pz
# 275 2.118196 10 F s 68 2.095158 3 C s
#
# Vector 159 Occ=0.000000D+00 E= 1.295879D+00
# MO Center= -2.0D+00, -7.1D-01, -2.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 2.535239 8 C s 159 2.099921 6 F s
# 72 -2.075430 3 C s 129 1.809241 5 C pz
# 271 1.672296 10 F s 39 1.629902 2 O s
# 275 -1.531235 10 F s 27 1.469787 1 C dyy
# 68 -1.423010 3 C s 97 1.409214 4 O s
#
# Vector 160 Occ=0.000000D+00 E= 1.308130D+00
# MO Center= 2.2D-01, -1.1D-01, -8.0D-02, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.170970 1 C s 126 -6.594251 5 C s
# 72 -6.230769 3 C s 217 4.959789 8 C s
# 14 3.939132 1 C s 68 -3.882126 3 C s
# 246 -3.879238 9 F s 44 3.689948 2 O px
# 69 3.340786 3 C px 70 2.679996 3 C py
#
# Vector 161 Occ=0.000000D+00 E= 1.314692D+00
# MO Center= -2.6D-01, 1.6D-01, -7.2D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.308973 3 C s 217 -5.223921 8 C s
# 128 -4.430492 5 C py 188 3.817282 7 F s
# 159 -3.798212 6 F s 68 3.742193 3 C s
# 275 2.444020 10 F s 126 2.361963 5 C s
# 10 -2.232268 1 C s 73 2.122734 3 C px
#
# Vector 162 Occ=0.000000D+00 E= 1.321557D+00
# MO Center= -1.8D-01, -2.4D-02, 5.0D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.582967 3 C s 130 7.329589 5 C s
# 213 -6.740910 8 C s 97 -6.185766 4 O s
# 72 -5.348777 3 C s 214 4.134967 8 C px
# 39 -3.198435 2 O s 127 2.986088 5 C px
# 129 2.958616 5 C pz 216 2.853629 8 C pz
#
# Vector 163 Occ=0.000000D+00 E= 1.335514D+00
# MO Center= 9.3D-01, 8.8D-03, 1.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 8.645685 8 C s 72 5.931388 3 C s
# 126 -5.693461 5 C s 130 -3.747882 5 C s
# 97 3.420762 4 O s 352 -3.297481 15 H s
# 131 2.668685 5 C px 128 2.436333 5 C py
# 68 2.354761 3 C s 304 2.188662 11 O s
#
# Vector 164 Occ=0.000000D+00 E= 1.344969D+00
# MO Center= 2.0D-01, 2.1D-01, 1.5D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.643574 8 C s 213 -4.909450 8 C s
# 130 -4.362173 5 C s 72 -3.003524 3 C s
# 275 -2.877149 10 F s 126 2.548936 5 C s
# 155 2.475551 6 F s 216 2.053843 8 C pz
# 232 2.001880 8 C dzz 39 1.976677 2 O s
#
# Vector 165 Occ=0.000000D+00 E= 1.366218D+00
# MO Center= 3.3D-01, 2.7D-01, 2.0D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.212110 3 C s 126 -4.358861 5 C s
# 271 -2.998707 10 F s 130 2.509546 5 C s
# 246 -2.491959 9 F s 73 -2.331285 3 C px
# 14 -2.041486 1 C s 127 1.916812 5 C px
# 184 1.790042 7 F s 216 1.788423 8 C pz
#
# Vector 166 Occ=0.000000D+00 E= 1.378602D+00
# MO Center= -3.1D-02, -2.3D-01, 4.0D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.712283 5 C s 68 8.838129 3 C s
# 217 -8.597679 8 C s 73 -5.714648 3 C px
# 14 -5.099134 1 C s 213 4.526468 8 C s
# 126 -4.001709 5 C s 72 -3.261168 3 C s
# 43 -3.123779 2 O s 74 -2.950335 3 C py
#
# Vector 167 Occ=0.000000D+00 E= 1.382234D+00
# MO Center= 7.0D-01, 1.7D-01, -1.7D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.481890 8 C s 213 6.925410 8 C s
# 130 -6.164697 5 C s 68 5.958325 3 C s
# 126 -5.017807 5 C s 184 -4.153806 7 F s
# 275 -3.445362 10 F s 242 3.393399 9 F s
# 72 -2.793760 3 C s 209 -2.732130 8 C s
#
# Vector 168 Occ=0.000000D+00 E= 1.394107D+00
# MO Center= 5.7D-01, -1.7D-01, -2.6D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.937027 3 C s 242 3.736075 9 F s
# 39 3.349455 2 O s 43 -2.926061 2 O s
# 352 2.651913 15 H s 300 -2.353239 11 O s
# 271 -2.265419 10 F s 159 2.113873 6 F s
# 214 -2.052130 8 C px 216 2.015164 8 C pz
#
# Vector 169 Occ=0.000000D+00 E= 1.397860D+00
# MO Center= 1.2D+00, 4.3D-01, 2.2D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.215761 5 C s 72 -12.192235 3 C s
# 217 -9.428048 8 C s 126 -4.362694 5 C s
# 242 -4.121028 9 F s 73 -3.922290 3 C px
# 133 3.075896 5 C pz 188 -2.804889 7 F s
# 215 2.593949 8 C py 271 -2.226146 10 F s
#
# Vector 170 Occ=0.000000D+00 E= 1.406264D+00
# MO Center= -1.4D+00, -1.6D-01, -3.8D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.554790 5 C s 72 -9.781134 3 C s
# 68 6.685538 3 C s 73 -5.283039 3 C px
# 213 -4.956077 8 C s 126 -3.644844 5 C s
# 12 -3.005293 1 C py 331 2.442525 13 H s
# 127 2.361045 5 C px 332 2.367454 13 H s
#
# Vector 171 Occ=0.000000D+00 E= 1.411051D+00
# MO Center= -1.3D+00, -6.1D-01, -8.5D-02, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.438846 5 C s 126 4.917385 5 C s
# 213 4.891292 8 C s 217 -3.960121 8 C s
# 13 3.160645 1 C pz 341 -3.089080 14 H s
# 74 -2.748786 3 C py 101 -2.451868 4 O s
# 69 -2.152780 3 C px 73 -2.106943 3 C px
#
# Vector 172 Occ=0.000000D+00 E= 1.418920D+00
# MO Center= -4.8D-01, 4.1D-02, 6.6D-03, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.528570 5 C s 72 -9.020217 3 C s
# 73 -5.349792 3 C px 10 -4.900932 1 C s
# 14 -3.147266 1 C s 68 3.023427 3 C s
# 39 -2.449333 2 O s 97 2.378326 4 O s
# 331 -2.115673 13 H s 242 -1.981356 9 F s
#
# Vector 173 Occ=0.000000D+00 E= 1.425605D+00
# MO Center= 1.3D-01, 2.3D-01, -4.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.372776 5 C s 217 -10.332189 8 C s
# 68 6.095226 3 C s 184 4.161776 7 F s
# 72 -3.673711 3 C s 73 -3.467951 3 C px
# 14 -3.274102 1 C s 133 3.251066 5 C pz
# 214 3.072993 8 C px 101 -3.056144 4 O s
#
# Vector 174 Occ=0.000000D+00 E= 1.433447D+00
# MO Center= 2.9D-01, -1.4D-02, -5.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.155627 1 C s 130 6.507102 5 C s
# 126 5.302822 5 C s 97 5.062557 4 O s
# 217 -4.608236 8 C s 68 -3.392517 3 C s
# 43 -3.233466 2 O s 127 -2.967448 5 C px
# 159 -2.979258 6 F s 70 -2.769302 3 C py
#
# Vector 175 Occ=0.000000D+00 E= 1.451188D+00
# MO Center= 3.9D-01, 2.7D-01, -2.6D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.562895 5 C s 68 6.032844 3 C s
# 72 -5.562104 3 C s 188 -2.990844 7 F s
# 184 2.593407 7 F s 64 -2.439246 3 C s
# 97 2.416313 4 O s 43 -2.082483 2 O s
# 85 -1.886521 3 C dyy 87 -1.887940 3 C dzz
#
# Vector 176 Occ=0.000000D+00 E= 1.458687D+00
# MO Center= 1.1D-01, -2.3D-01, -9.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 19.650029 3 C s 130 -16.865570 5 C s
# 72 11.744559 3 C s 10 8.793866 1 C s
# 43 -8.653937 2 O s 217 7.832957 8 C s
# 126 -6.743454 5 C s 213 6.480307 8 C s
# 64 -4.439466 3 C s 159 3.311060 6 F s
#
# Vector 177 Occ=0.000000D+00 E= 1.467172D+00
# MO Center= 3.5D-01, 1.7D-01, -8.2D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.624083 5 C s 126 -4.757305 5 C s
# 39 -3.465065 2 O s 217 -3.396617 8 C s
# 97 3.309751 4 O s 70 -2.381181 3 C py
# 10 -2.336531 1 C s 242 2.294795 9 F s
# 71 -2.235745 3 C pz 219 -2.177918 8 C py
#
# Vector 178 Occ=0.000000D+00 E= 1.480965D+00
# MO Center= -1.1D+00, -2.1D-01, -4.3D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 16.685792 1 C s 126 10.137940 5 C s
# 6 -5.911682 1 C s 213 -5.674558 8 C s
# 130 -5.055197 5 C s 29 -4.942203 1 C dzz
# 155 -4.934946 6 F s 24 -4.190790 1 C dxx
# 27 -4.093719 1 C dyy 72 3.540486 3 C s
#
# Vector 179 Occ=0.000000D+00 E= 1.496215D+00
# MO Center= 3.5D-01, 3.4D-01, 1.5D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -5.306770 3 C s 68 4.847564 3 C s
# 217 4.459947 8 C s 10 -4.209381 1 C s
# 271 3.763570 10 F s 213 -3.433830 8 C s
# 184 -3.143017 7 F s 215 -3.145888 8 C py
# 126 2.984549 5 C s 73 -2.773803 3 C px
#
# Vector 180 Occ=0.000000D+00 E= 1.505130D+00
# MO Center= -1.0D+00, -1.9D-01, -5.6D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.855720 5 C s 10 11.670711 1 C s
# 72 -11.320784 3 C s 126 -5.678037 5 C s
# 73 -5.443880 3 C px 131 -4.434177 5 C px
# 217 -4.380029 8 C s 68 3.591198 3 C s
# 155 3.501939 6 F s 43 -3.371127 2 O s
#
# Vector 181 Occ=0.000000D+00 E= 1.515603D+00
# MO Center= 1.9D-01, 1.5D-01, 1.8D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.076450 5 C s 10 -6.078972 1 C s
# 213 -2.920127 8 C s 214 2.726139 8 C px
# 122 -2.470284 5 C s 130 -2.373605 5 C s
# 242 -2.265157 9 F s 145 -2.139693 5 C dzz
# 6 2.126206 1 C s 127 -2.085160 5 C px
#
# Vector 182 Occ=0.000000D+00 E= 1.541000D+00
# MO Center= 1.6D-01, 2.0D-01, -2.5D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.370570 5 C s 130 13.141530 5 C s
# 213 6.198463 8 C s 159 -5.976367 6 F s
# 122 -5.644200 5 C s 68 -5.602073 3 C s
# 72 -5.302651 3 C s 188 -4.417896 7 F s
# 143 -4.325123 5 C dyy 145 -4.261456 5 C dzz
#
# Vector 183 Occ=0.000000D+00 E= 1.552263D+00
# MO Center= -7.4D-01, -1.6D-01, 1.0D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.788511 5 C s 10 -5.548086 1 C s
# 72 -4.914599 3 C s 43 4.315048 2 O s
# 6 4.063750 1 C s 122 -3.365883 5 C s
# 11 -3.323601 1 C px 140 -3.175040 5 C dxx
# 68 -3.059428 3 C s 300 2.853822 11 O s
#
# Vector 184 Occ=0.000000D+00 E= 1.584069D+00
# MO Center= -1.9D-01, -1.6D-01, -2.1D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.160287 1 C s 68 -5.557182 3 C s
# 6 -5.114120 1 C s 213 4.872502 8 C s
# 44 4.391624 2 O px 43 -4.338678 2 O s
# 128 3.645272 5 C py 159 -3.609429 6 F s
# 11 3.402596 1 C px 29 -3.287558 1 C dzz
#
# Vector 185 Occ=0.000000D+00 E= 1.589942D+00
# MO Center= 1.4D-01, 2.9D-01, 1.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.513751 5 C s 72 -9.003104 3 C s
# 213 8.192637 8 C s 68 -7.399482 3 C s
# 126 6.906537 5 C s 159 -4.179383 6 F s
# 129 -3.677489 5 C pz 304 -3.407083 11 O s
# 271 3.187743 10 F s 155 -3.063795 6 F s
#
# Vector 186 Occ=0.000000D+00 E= 1.607733D+00
# MO Center= 4.5D-01, -3.5D-02, 1.2D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 27.030905 8 C s 68 -16.201267 3 C s
# 130 8.572588 5 C s 72 -7.776074 3 C s
# 209 -7.078073 8 C s 126 -6.020961 5 C s
# 227 -5.278058 8 C dxx 230 -5.123126 8 C dyy
# 275 -4.810178 10 F s 214 -4.300584 8 C px
#
# Vector 187 Occ=0.000000D+00 E= 1.622845D+00
# MO Center= -3.1D-01, -2.7D-01, 1.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 17.968176 8 C s 126 -8.181092 5 C s
# 217 6.620163 8 C s 72 -5.439823 3 C s
# 10 -4.576758 1 C s 209 -4.426695 8 C s
# 304 -4.195039 11 O s 6 3.492255 1 C s
# 232 -3.404887 8 C dzz 188 3.190162 7 F s
#
# Vector 188 Occ=0.000000D+00 E= 1.627387D+00
# MO Center= 7.1D-01, 2.9D-01, -4.3D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.072379 3 C s 213 5.994561 8 C s
# 126 4.215947 5 C s 39 -3.890817 2 O s
# 43 -3.620919 2 O s 97 3.508961 4 O s
# 217 3.364935 8 C s 70 -3.193044 3 C py
# 242 -2.942765 9 F s 10 2.805525 1 C s
#
# Vector 189 Occ=0.000000D+00 E= 1.649101D+00
# MO Center= -9.2D-01, 2.4D-01, 8.4D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 11.767489 8 C s 126 -8.215948 5 C s
# 68 -5.672297 3 C s 72 -4.087993 3 C s
# 64 2.524672 3 C s 300 -2.531650 11 O s
# 10 2.433040 1 C s 129 -2.418819 5 C pz
# 128 2.174582 5 C py 82 2.021668 3 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 1.675242D+00
# MO Center= -1.4D+00, -4.3D-01, -1.3D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.861653 1 C s 213 10.692905 8 C s
# 6 -8.232182 1 C s 29 -5.340139 1 C dzz
# 27 -4.891356 1 C dyy 43 -4.365971 2 O s
# 24 -3.438961 1 C dxx 11 3.249480 1 C px
# 69 3.260335 3 C px 44 3.141705 2 O px
#
# Vector 191 Occ=0.000000D+00 E= 1.702481D+00
# MO Center= -9.2D-03, 2.0D-01, 3.5D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.081571 8 C s 39 4.777601 2 O s
# 97 -4.476093 4 O s 70 3.935165 3 C py
# 10 3.686540 1 C s 184 -3.544680 7 F s
# 271 -3.167528 10 F s 71 3.076426 3 C pz
# 68 -2.916457 3 C s 217 2.898233 8 C s
#
# Vector 192 Occ=0.000000D+00 E= 1.720052D+00
# MO Center= -4.2D-01, 2.0D-02, -1.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.060515 5 C s 213 -10.460598 8 C s
# 68 -8.521606 3 C s 122 -5.682167 5 C s
# 143 -4.622620 5 C dyy 10 -4.397811 1 C s
# 140 -3.904784 5 C dxx 159 -3.712482 6 F s
# 43 3.606124 2 O s 145 -3.539627 5 C dzz
#
# Vector 193 Occ=0.000000D+00 E= 1.801000D+00
# MO Center= -7.8D-01, 6.4D-02, 1.5D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.044860 5 C s 68 -7.551667 3 C s
# 213 -6.228660 8 C s 122 -5.256636 5 C s
# 145 -3.802745 5 C dzz 143 -3.651938 5 C dyy
# 140 -3.375242 5 C dxx 10 3.198236 1 C s
# 188 -2.416933 7 F s 64 2.316910 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 1.838571D+00
# MO Center= 4.8D-01, -4.6D-01, 2.9D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.020222 5 C s 72 -3.505908 3 C s
# 155 2.712338 6 F s 128 2.470330 5 C py
# 217 -2.328032 8 C s 73 -1.978822 3 C px
# 129 1.954479 5 C pz 188 -1.789136 7 F s
# 159 1.384386 6 F s 213 1.260887 8 C s
#
# Vector 195 Occ=0.000000D+00 E= 1.846304D+00
# MO Center= 5.0D-01, -8.0D-01, 3.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.674491 5 C s 68 -5.251474 3 C s
# 213 -4.468519 8 C s 214 -3.332362 8 C px
# 246 3.035002 9 F s 122 -2.375008 5 C s
# 143 -1.972881 5 C dyy 128 -1.695397 5 C py
# 242 1.654939 9 F s 216 1.615984 8 C pz
#
# Vector 196 Occ=0.000000D+00 E= 1.903011D+00
# MO Center= -8.4D-01, -3.0D-01, -1.6D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.400120 5 C s 213 -5.508032 8 C s
# 68 -3.063696 3 C s 128 -3.002966 5 C py
# 122 -2.952646 5 C s 130 -2.873633 5 C s
# 143 -2.346099 5 C dyy 155 -2.166445 6 F s
# 184 1.730628 7 F s 72 1.628130 3 C s
#
# Vector 197 Occ=0.000000D+00 E= 1.926241D+00
# MO Center= 6.2D-01, -4.8D-01, 3.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.748394 8 C s 130 -5.108153 5 C s
# 217 3.385461 8 C s 209 -2.210988 8 C s
# 275 -2.164028 10 F s 184 -2.045997 7 F s
# 230 -1.877328 8 C dyy 128 1.642658 5 C py
# 68 1.565346 3 C s 232 -1.447758 8 C dzz
#
# Vector 198 Occ=0.000000D+00 E= 1.990168D+00
# MO Center= 1.4D-01, 5.4D-01, -2.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.752678 5 C s 39 -3.378441 2 O s
# 184 -2.931427 7 F s 130 -2.506459 5 C s
# 217 2.359146 8 C s 128 2.260175 5 C py
# 10 1.849775 1 C s 70 -1.733114 3 C py
# 271 -1.711848 10 F s 213 1.552479 8 C s
#
# Vector 199 Occ=0.000000D+00 E= 2.001022D+00
# MO Center= -7.1D-01, 2.3D-02, 7.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.682501 8 C s 68 -2.895606 3 C s
# 130 2.827109 5 C s 126 2.088087 5 C s
# 209 -1.377299 8 C s 155 -1.347471 6 F s
# 159 -1.291072 6 F s 129 -1.196466 5 C pz
# 72 -1.180483 3 C s 128 -1.094667 5 C py
#
# Vector 200 Occ=0.000000D+00 E= 2.019219D+00
# MO Center= 1.1D+00, 1.8D-01, 3.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 127 1.968872 5 C px 126 -1.753588 5 C s
# 155 -1.673963 6 F s 213 -1.660629 8 C s
# 130 -1.647737 5 C s 10 -1.504429 1 C s
# 129 -1.343401 5 C pz 217 1.297301 8 C s
# 43 1.270595 2 O s 69 1.191245 3 C px
#
# Vector 201 Occ=0.000000D+00 E= 2.039830D+00
# MO Center= 7.5D-01, 3.6D-01, -5.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.039597 5 C s 213 2.404031 8 C s
# 217 2.357274 8 C s 97 -2.206497 4 O s
# 215 -2.174404 8 C py 304 -2.164751 11 O s
# 72 -2.046430 3 C s 68 -1.431063 3 C s
# 184 -1.340751 7 F s 69 -1.322885 3 C px
#
# Vector 202 Occ=0.000000D+00 E= 2.054860D+00
# MO Center= 9.0D-01, -1.5D-01, 5.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.309316 5 C s 300 5.139200 11 O s
# 351 -3.181645 15 H s 155 -2.376818 6 F s
# 301 2.230571 11 O px 10 -2.068618 1 C s
# 122 -1.889670 5 C s 216 1.896801 8 C pz
# 215 1.832603 8 C py 128 -1.737956 5 C py
#
# Vector 203 Occ=0.000000D+00 E= 2.080852D+00
# MO Center= 5.9D-01, 2.6D-01, -4.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.939182 8 C s 126 -3.046850 5 C s
# 300 -2.850802 11 O s 10 2.588545 1 C s
# 68 -2.150106 3 C s 14 1.960696 1 C s
# 128 1.888889 5 C py 39 -1.823546 2 O s
# 40 1.354929 2 O px 130 -1.343737 5 C s
#
# Vector 204 Occ=0.000000D+00 E= 2.107314D+00
# MO Center= 9.8D-01, 9.9D-02, 3.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.400790 5 C s 213 3.326372 8 C s
# 130 3.265850 5 C s 68 -2.493161 3 C s
# 97 -2.353765 4 O s 69 -2.037173 3 C px
# 39 -1.869767 2 O s 122 -1.614943 5 C s
# 217 -1.497410 8 C s 10 1.379895 1 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.147036D+00
# MO Center= -3.5D-01, 1.1D-01, -2.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.322262 3 C s 129 2.043073 5 C pz
# 85 -1.702909 3 C dyy 214 1.662491 8 C px
# 215 -1.592887 8 C py 126 -1.482728 5 C s
# 69 1.394333 3 C px 64 -1.381955 3 C s
# 128 1.387561 5 C py 304 -1.227889 11 O s
#
# Vector 206 Occ=0.000000D+00 E= 2.188572D+00
# MO Center= 9.2D-02, 5.5D-01, -1.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.843202 8 C s 68 -5.744589 3 C s
# 10 -3.592397 1 C s 39 3.405259 2 O s
# 127 -3.029202 5 C px 217 -3.002465 8 C s
# 126 -2.571620 5 C s 209 -2.368931 8 C s
# 97 2.069838 4 O s 43 1.864314 2 O s
#
# Vector 207 Occ=0.000000D+00 E= 2.238622D+00
# MO Center= 7.4D-01, 5.8D-01, -2.8D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.683621 5 C s 213 5.701636 8 C s
# 72 -3.327811 3 C s 68 2.217572 3 C s
# 242 -2.141412 9 F s 10 2.061617 1 C s
# 126 -1.718681 5 C s 129 -1.589846 5 C pz
# 159 -1.521899 6 F s 39 -1.406877 2 O s
#
# Vector 208 Occ=0.000000D+00 E= 2.254375D+00
# MO Center= 7.4D-01, -5.1D-01, 3.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.460628 5 C s 300 -7.557096 11 O s
# 215 -4.247337 8 C py 130 -4.108632 5 C s
# 217 3.387652 8 C s 213 3.164603 8 C s
# 68 -3.119673 3 C s 302 -2.934342 11 O py
# 304 -2.777364 11 O s 39 2.363360 2 O s
#
# Vector 209 Occ=0.000000D+00 E= 2.272935D+00
# MO Center= 7.4D-01, 1.7D-02, 4.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.416668 5 C s 72 3.069583 3 C s
# 217 -2.684352 8 C s 68 -2.472414 3 C s
# 351 1.581820 15 H s 246 -1.534523 9 F s
# 184 -1.470848 7 F s 122 -1.456997 5 C s
# 39 1.381004 2 O s 140 -1.343738 5 C dxx
#
# Vector 210 Occ=0.000000D+00 E= 2.292396D+00
# MO Center= -7.1D-01, -1.6D-01, -3.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.774764 2 O s 130 5.750887 5 C s
# 300 5.373866 11 O s 10 -4.037847 1 C s
# 14 -2.989365 1 C s 72 -2.528192 3 C s
# 126 -2.033149 5 C s 351 -1.937445 15 H s
# 215 1.864902 8 C py 217 -1.859555 8 C s
#
# Vector 211 Occ=0.000000D+00 E= 2.323845D+00
# MO Center= 3.6D-01, 3.1D-02, -3.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.172548 11 O s 39 -2.231579 2 O s
# 10 1.785516 1 C s 83 -1.706832 3 C dxy
# 188 -1.594929 7 F s 14 1.578302 1 C s
# 215 1.260617 8 C py 126 1.071166 5 C s
# 230 -1.053945 8 C dyy 155 -1.044054 6 F s
#
# Vector 212 Occ=0.000000D+00 E= 2.360758D+00
# MO Center= 1.0D+00, -6.3D-01, 3.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 5.233149 15 H s 217 -3.876317 8 C s
# 126 -3.331385 5 C s 302 3.314593 11 O py
# 128 3.164654 5 C py 304 3.110879 11 O s
# 215 2.675140 8 C py 301 -2.602010 11 O px
# 213 -2.388539 8 C s 72 2.353977 3 C s
#
# Vector 213 Occ=0.000000D+00 E= 2.384892D+00
# MO Center= -3.8D-01, -2.8D-01, 8.0D-03, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.269906 2 O s 126 -6.372865 5 C s
# 72 4.673954 3 C s 217 -4.385033 8 C s
# 70 3.934152 3 C py 351 3.083711 15 H s
# 71 2.535749 3 C pz 41 2.490138 2 O py
# 300 -2.387481 11 O s 40 2.162636 2 O px
#
# Vector 214 Occ=0.000000D+00 E= 2.423327D+00
# MO Center= 1.1D-01, -3.0D-01, -1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.485077 11 O s 351 -3.480429 15 H s
# 130 -3.077214 5 C s 68 -2.316968 3 C s
# 72 2.076950 3 C s 213 1.936753 8 C s
# 301 1.801660 11 O px 39 1.767392 2 O s
# 40 1.684569 2 O px 41 1.593371 2 O py
#
# Vector 215 Occ=0.000000D+00 E= 2.465005D+00
# MO Center= 5.2D-01, -9.3D-02, -9.0D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.913544 3 C s 213 -2.934448 8 C s
# 39 -2.625260 2 O s 72 2.460836 3 C s
# 70 -1.902360 3 C py 214 1.903072 8 C px
# 304 1.649604 11 O s 130 -1.551335 5 C s
# 41 -1.514931 2 O py 10 -1.466906 1 C s
#
# Vector 216 Occ=0.000000D+00 E= 2.535336D+00
# MO Center= 6.4D-01, -1.4D-01, 2.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.839196 5 C s 72 -2.668881 3 C s
# 271 -2.050655 10 F s 216 1.991125 8 C pz
# 275 -1.666268 10 F s 122 -1.656401 5 C s
# 69 -1.534011 3 C px 145 -1.455531 5 C dzz
# 304 1.430161 11 O s 73 -1.398402 3 C px
#
# Vector 217 Occ=0.000000D+00 E= 2.549917D+00
# MO Center= -8.0D-03, 2.5D-02, 6.0D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.495083 4 O s 242 2.440390 9 F s
# 214 -2.173964 8 C px 68 -2.161732 3 C s
# 216 1.766125 8 C pz 246 1.619689 9 F s
# 275 -1.484149 10 F s 70 -1.443446 3 C py
# 331 1.367301 13 H s 155 1.345127 6 F s
#
# Vector 218 Occ=0.000000D+00 E= 2.562812D+00
# MO Center= 4.7D-03, 3.2D-01, 3.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.649676 4 O s 128 -2.717398 5 C py
# 130 2.637556 5 C s 304 -2.293352 11 O s
# 213 2.235928 8 C s 216 -2.055371 8 C pz
# 184 1.990816 7 F s 271 1.940561 10 F s
# 99 -1.892818 4 O py 64 -1.877857 3 C s
#
# Vector 219 Occ=0.000000D+00 E= 2.579134D+00
# MO Center= -5.8D-01, 2.4D-01, 4.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.514464 4 O s 126 -3.984423 5 C s
# 71 -2.610145 3 C pz 86 -2.549642 3 C dyz
# 70 -2.476841 3 C py 64 -2.373466 3 C s
# 69 2.375308 3 C px 98 2.273324 4 O px
# 101 2.193023 4 O s 100 -1.958569 4 O pz
#
# Vector 220 Occ=0.000000D+00 E= 2.609735D+00
# MO Center= -1.2D+00, -1.6D-01, 6.1D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.383144 4 O s 72 4.393507 3 C s
# 214 -2.776060 8 C px 68 -2.457622 3 C s
# 331 -2.271747 13 H s 242 2.247492 9 F s
# 130 -1.979541 5 C s 216 1.982362 8 C pz
# 71 -1.952248 3 C pz 271 -1.830316 10 F s
#
# Vector 221 Occ=0.000000D+00 E= 2.627328D+00
# MO Center= 2.5D-01, 1.5D-01, -2.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -3.045185 5 C s 128 2.932863 5 C py
# 129 2.463212 5 C pz 97 2.359509 4 O s
# 184 -2.258050 7 F s 300 -2.245715 11 O s
# 155 2.176914 6 F s 213 1.973402 8 C s
# 71 -1.929146 3 C pz 159 1.866390 6 F s
#
# Vector 222 Occ=0.000000D+00 E= 2.671202D+00
# MO Center= -5.8D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.275522 8 C s 72 -4.277911 3 C s
# 214 2.456634 8 C px 73 -2.424006 3 C px
# 97 2.435250 4 O s 82 -2.105132 3 C dxx
# 242 -2.003316 9 F s 131 -1.924877 5 C px
# 86 1.727764 3 C dyz 99 -1.734844 4 O py
#
# Vector 223 Occ=0.000000D+00 E= 2.713339D+00
# MO Center= -1.6D+00, -7.4D-01, -3.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 321 3.362711 12 H s 130 3.183440 5 C s
# 73 -2.123654 3 C px 72 -2.050245 3 C s
# 155 1.806855 6 F s 43 1.710665 2 O s
# 12 1.529829 1 C py 13 1.457218 1 C pz
# 101 -1.319222 4 O s 129 1.249256 5 C pz
#
# Vector 224 Occ=0.000000D+00 E= 2.743048D+00
# MO Center= 3.0D-01, 4.3D-01, -2.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.910706 8 C s 126 -3.539544 5 C s
# 184 -3.415489 7 F s 130 3.205888 5 C s
# 128 2.933092 5 C py 122 2.709278 5 C s
# 143 2.402098 5 C dyy 39 2.379440 2 O s
# 72 -2.248393 3 C s 129 -2.152571 5 C pz
#
# Vector 225 Occ=0.000000D+00 E= 2.752573D+00
# MO Center= -1.7D-01, -6.5D-01, 1.3D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.943501 3 C s 97 3.751119 4 O s
# 217 -3.153091 8 C s 43 -2.612860 2 O s
# 70 -2.546611 3 C py 130 -2.490067 5 C s
# 73 2.420708 3 C px 321 -2.346159 12 H s
# 351 -1.927819 15 H s 131 1.881683 5 C px
#
# Vector 226 Occ=0.000000D+00 E= 2.830011D+00
# MO Center= 2.9D-01, 2.7D-01, -3.1D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.559689 3 C s 130 -2.775174 5 C s
# 68 -2.611506 3 C s 144 -2.479806 5 C dyz
# 69 -2.115685 3 C px 155 1.869813 6 F s
# 351 1.712929 15 H s 242 1.642211 9 F s
# 128 1.573069 5 C py 214 -1.458429 8 C px
#
# Vector 227 Occ=0.000000D+00 E= 2.863604D+00
# MO Center= 5.9D-01, 1.1D-02, 1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.984576 3 C s 126 3.819924 5 C s
# 130 -3.682595 5 C s 231 2.332662 8 C dyz
# 43 -2.186682 2 O s 271 -1.984618 10 F s
# 145 -1.955825 5 C dzz 155 1.874830 6 F s
# 97 1.797072 4 O s 209 1.804577 8 C s
#
# Vector 228 Occ=0.000000D+00 E= 2.890658D+00
# MO Center= -1.4D-01, -5.5D-02, -2.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.453504 3 C s 39 4.347099 2 O s
# 213 3.330783 8 C s 300 -3.089357 11 O s
# 68 -2.943269 3 C s 126 2.813308 5 C s
# 83 -2.631762 3 C dxy 141 -2.348823 5 C dxy
# 321 2.177406 12 H s 101 -2.057300 4 O s
#
# Vector 229 Occ=0.000000D+00 E= 3.001338D+00
# MO Center= -6.7D-01, 8.7D-02, -1.3D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.561817 2 O s 68 -2.829019 3 C s
# 10 -2.281027 1 C s 213 1.939799 8 C s
# 300 -1.747657 11 O s 341 1.735755 14 H s
# 130 -1.693345 5 C s 97 1.631095 4 O s
# 242 -1.501708 9 F s 101 1.461363 4 O s
#
# Vector 230 Occ=0.000000D+00 E= 3.004327D+00
# MO Center= -1.7D+00, -6.3D-01, -4.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.335830 2 O s 130 4.656112 5 C s
# 43 -3.549841 2 O s 97 -3.303476 4 O s
# 217 -2.746092 8 C s 14 2.417346 1 C s
# 58 -2.301329 2 O dzz 56 -2.287910 2 O dyy
# 126 -2.280720 5 C s 321 2.040503 12 H s
#
# Vector 231 Occ=0.000000D+00 E= 3.037911D+00
# MO Center= 2.1D-01, 1.2D-01, 1.3D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.728880 3 C s 217 -2.731268 8 C s
# 10 2.227335 1 C s 126 -1.878521 5 C s
# 101 -1.861274 4 O s 228 -1.746723 8 C dxy
# 68 1.657454 3 C s 83 -1.487442 3 C dxy
# 141 -1.483773 5 C dxy 271 1.299039 10 F s
#
# Vector 232 Occ=0.000000D+00 E= 3.066429D+00
# MO Center= -5.0D-03, -2.6D-01, 2.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.585528 3 C s 39 -3.415448 2 O s
# 68 3.135445 3 C s 217 -3.049277 8 C s
# 10 2.953689 1 C s 130 -2.345614 5 C s
# 43 -1.963532 2 O s 341 -1.955194 14 H s
# 321 -1.884215 12 H s 229 1.733005 8 C dxz
#
# Vector 233 Occ=0.000000D+00 E= 3.111974D+00
# MO Center= -2.0D+00, -4.9D-01, -5.0D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 4.002441 14 H s 331 3.866566 13 H s
# 43 3.649489 2 O s 126 3.545359 5 C s
# 6 -3.061001 1 C s 72 -3.052659 3 C s
# 68 -3.024325 3 C s 217 2.804563 8 C s
# 10 -2.780327 1 C s 130 -2.349666 5 C s
#
# Vector 234 Occ=0.000000D+00 E= 3.133244D+00
# MO Center= -3.0D+00, -8.8D-01, -1.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.018243 13 H s 341 -1.918446 14 H s
# 72 -1.046510 3 C s 213 1.049717 8 C s
# 13 1.038181 1 C pz 97 -1.002832 4 O s
# 68 -0.982782 3 C s 25 0.929457 1 C dxy
# 29 0.898242 1 C dzz 43 0.778436 2 O s
#
# Vector 235 Occ=0.000000D+00 E= 3.174122D+00
# MO Center= -1.5D+00, 1.2D-02, 2.3D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.065079 4 O s 130 3.008060 5 C s
# 101 -2.830748 4 O s 126 -2.360603 5 C s
# 300 2.332052 11 O s 217 -2.201571 8 C s
# 111 -2.021198 4 O dxx 39 1.986832 2 O s
# 116 -1.926546 4 O dzz 72 1.885774 3 C s
#
# Vector 236 Occ=0.000000D+00 E= 3.205905D+00
# MO Center= -1.1D+00, -5.7D-01, -8.8D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.080046 11 O s 213 -4.267177 8 C s
# 130 3.397362 5 C s 126 2.884059 5 C s
# 72 -2.161415 3 C s 304 -1.932399 11 O s
# 155 1.732721 6 F s 184 1.654546 7 F s
# 10 -1.638761 1 C s 73 -1.542555 3 C px
#
# Vector 237 Occ=0.000000D+00 E= 3.251089D+00
# MO Center= -1.6D+00, 3.0D-03, 5.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.453729 4 O s 217 -4.312050 8 C s
# 130 4.059034 5 C s 126 -3.154763 5 C s
# 101 -1.788603 4 O s 213 1.791210 8 C s
# 72 1.694278 3 C s 116 -1.698260 4 O dzz
# 114 -1.632395 4 O dyy 304 1.632451 11 O s
#
# Vector 238 Occ=0.000000D+00 E= 3.300691D+00
# MO Center= -1.9D-01, -1.0D+00, 2.5D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.847163 11 O s 217 4.182456 8 C s
# 304 -4.113407 11 O s 97 -3.988945 4 O s
# 126 -3.794386 5 C s 68 3.679924 3 C s
# 314 -2.184342 11 O dxx 317 -2.090911 11 O dyy
# 319 -2.022746 11 O dzz 122 1.564010 5 C s
#
# Vector 239 Occ=0.000000D+00 E= 3.317126D+00
# MO Center= -1.1D+00, -2.2D-01, -3.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 321 1.781404 12 H s 6 -1.602514 1 C s
# 242 -1.418554 9 F s 27 -1.355463 1 C dyy
# 331 1.239162 13 H s 97 1.160601 4 O s
# 126 1.152836 5 C s 155 -1.102075 6 F s
# 84 -1.082397 3 C dxz 217 0.987644 8 C s
#
# Vector 240 Occ=0.000000D+00 E= 3.339596D+00
# MO Center= -5.0D-01, -9.3D-02, -2.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.499744 3 C s 130 -4.314312 5 C s
# 213 -3.402632 8 C s 300 2.959161 11 O s
# 155 2.327210 6 F s 39 -2.225084 2 O s
# 68 2.195972 3 C s 184 2.076176 7 F s
# 10 1.573240 1 C s 73 1.490628 3 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.349360D+00
# MO Center= -1.3D+00, -1.6D-01, -1.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.301069 3 C s 217 2.036105 8 C s
# 300 1.930337 11 O s 126 -1.636528 5 C s
# 321 1.619593 12 H s 10 1.610492 1 C s
# 6 -1.597810 1 C s 213 -1.553290 8 C s
# 27 -1.280870 1 C dyy 304 -1.113336 11 O s
#
# Vector 242 Occ=0.000000D+00 E= 3.400533D+00
# MO Center= -1.0D+00, -3.7D-01, -6.6D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.155255 1 C s 39 -4.201186 2 O s
# 300 -3.266656 11 O s 72 -2.839863 3 C s
# 6 -2.375863 1 C s 128 2.314188 5 C py
# 213 2.281516 8 C s 11 2.090351 1 C px
# 14 2.055145 1 C s 29 -1.802408 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.445560D+00
# MO Center= 1.8D-01, -1.3D-01, 1.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.894841 2 O s 300 1.639983 11 O s
# 130 1.434209 5 C s 215 1.423186 8 C py
# 229 1.261392 8 C dxz 143 -1.163677 5 C dyy
# 214 -1.163262 8 C px 97 -1.122989 4 O s
# 228 -0.937390 8 C dxy 271 -0.941725 10 F s
#
# Vector 244 Occ=0.000000D+00 E= 3.453475D+00
# MO Center= -1.4D+00, -4.6D-01, -9.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.050447 11 O s 68 -1.455816 3 C s
# 28 1.410756 1 C dyz 214 1.136431 8 C px
# 10 1.049832 1 C s 14 1.053468 1 C s
# 26 -1.034468 1 C dxz 217 1.010263 8 C s
# 13 -1.003883 1 C pz 69 -0.976985 3 C px
#
# Vector 245 Occ=0.000000D+00 E= 3.473028D+00
# MO Center= -2.4D-01, -2.4D-01, 1.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.517129 3 C s 130 3.391155 5 C s
# 10 -3.131968 1 C s 14 -2.080063 1 C s
# 229 -2.022169 8 C dxz 128 -1.911069 5 C py
# 213 -1.791734 8 C s 72 -1.675815 3 C s
# 44 -1.484345 2 O px 155 -1.419471 6 F s
#
# Vector 246 Occ=0.000000D+00 E= 3.500572D+00
# MO Center= 5.2D-01, -2.2D-01, 2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 231 -2.857352 8 C dyz 39 -2.768236 2 O s
# 10 2.606614 1 C s 216 -2.454547 8 C pz
# 127 -2.261719 5 C px 213 1.841683 8 C s
# 130 1.511346 5 C s 72 -1.387762 3 C s
# 11 1.342172 1 C px 68 -1.283066 3 C s
#
# Vector 247 Occ=0.000000D+00 E= 3.521181D+00
# MO Center= -2.0D+00, -5.8D-01, -1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.438143 2 O s 341 -2.801082 14 H s
# 9 2.625140 1 C pz 68 -2.172062 3 C s
# 126 2.067874 5 C s 331 1.817552 13 H s
# 13 1.787058 1 C pz 72 1.733454 3 C s
# 129 1.577431 5 C pz 10 -1.505060 1 C s
#
# Vector 248 Occ=0.000000D+00 E= 3.530924D+00
# MO Center= -1.4D+00, -5.7D-01, -9.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 -3.142421 13 H s 39 3.037172 2 O s
# 213 -2.476171 8 C s 8 2.240195 1 C py
# 10 -2.244911 1 C s 97 -1.862631 4 O s
# 11 -1.623720 1 C px 25 -1.572239 1 C dxy
# 126 1.558985 5 C s 12 1.435848 1 C py
#
# Vector 249 Occ=0.000000D+00 E= 3.549774D+00
# MO Center= -5.2D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.153851 3 C s 39 -3.127148 2 O s
# 126 -3.091039 5 C s 144 -2.069375 5 C dyz
# 129 1.893772 5 C pz 43 -1.868961 2 O s
# 10 1.821709 1 C s 127 1.789472 5 C px
# 321 -1.616028 12 H s 97 1.565386 4 O s
#
# Vector 250 Occ=0.000000D+00 E= 3.551749D+00
# MO Center= 7.2D-01, -1.7D-02, 1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.699740 11 O s 215 3.809174 8 C py
# 213 -3.710265 8 C s 271 -2.860047 10 F s
# 232 2.234944 8 C dzz 184 -2.169051 7 F s
# 228 -2.079357 8 C dxy 302 2.064237 11 O py
# 211 1.822761 8 C py 145 -1.811288 5 C dzz
#
# Vector 251 Occ=0.000000D+00 E= 3.583423D+00
# MO Center= 6.5D-01, -1.4D-01, 2.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.943336 5 C s 300 -3.065835 11 O s
# 228 -2.123037 8 C dxy 128 -1.823982 5 C py
# 217 -1.796548 8 C s 142 -1.693741 5 C dxz
# 230 1.552848 8 C dyy 227 -1.488182 8 C dxx
# 127 -1.447355 5 C px 213 1.453238 8 C s
#
# Vector 252 Occ=0.000000D+00 E= 3.611270D+00
# MO Center= -1.1D+00, 2.5D-02, -1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.666596 4 O s 68 -3.343949 3 C s
# 72 2.602930 3 C s 217 -2.234877 8 C s
# 39 -1.968500 2 O s 341 1.695670 14 H s
# 70 -1.613328 3 C py 83 1.529674 3 C dxy
# 71 -1.512790 3 C pz 126 1.443885 5 C s
#
# Vector 253 Occ=0.000000D+00 E= 3.635729D+00
# MO Center= -3.0D-01, 2.8D-02, -2.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 142 2.588394 5 C dxz 217 2.193351 8 C s
# 68 1.968529 3 C s 321 -1.626772 12 H s
# 127 1.596759 5 C px 141 -1.486677 5 C dxy
# 72 -1.246386 3 C s 8 -1.228442 1 C py
# 136 -1.230573 5 C dxz 300 1.200695 11 O s
#
# Vector 254 Occ=0.000000D+00 E= 3.657586D+00
# MO Center= -1.4D+00, -1.8D-01, -2.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.352130 2 O s 130 -5.103227 5 C s
# 68 -4.227360 3 C s 217 2.999869 8 C s
# 126 2.654253 5 C s 43 2.260069 2 O s
# 127 -2.228497 5 C px 213 2.000961 8 C s
# 70 1.948230 3 C py 97 -1.951903 4 O s
#
# Vector 255 Occ=0.000000D+00 E= 3.681753D+00
# MO Center= -7.1D-01, 1.2D-01, -1.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.510553 3 C s 10 -3.212016 1 C s
# 39 2.893310 2 O s 217 -2.152854 8 C s
# 127 2.065972 5 C px 140 -1.979605 5 C dxx
# 122 -1.891656 5 C s 84 -1.871631 3 C dxz
# 141 -1.871996 5 C dxy 69 1.529032 3 C px
#
# Vector 256 Occ=0.000000D+00 E= 3.698322D+00
# MO Center= 3.3D-02, 2.7D-02, -2.1D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -4.341979 8 C s 130 4.086147 5 C s
# 242 -3.246399 9 F s 300 3.188982 11 O s
# 127 3.014139 5 C px 214 2.904107 8 C px
# 69 2.571227 3 C px 140 -2.205748 5 C dxx
# 68 1.888832 3 C s 72 -1.728243 3 C s
#
# Vector 257 Occ=0.000000D+00 E= 3.733870D+00
# MO Center= -1.1D+00, -1.1D-01, -2.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.407752 1 C s 68 -3.395612 3 C s
# 72 -2.958480 3 C s 321 -2.285751 12 H s
# 217 1.866191 8 C s 141 -1.824304 5 C dxy
# 83 -1.662994 3 C dxy 142 -1.606235 5 C dxz
# 73 -1.530606 3 C px 101 1.280602 4 O s
#
# Vector 258 Occ=0.000000D+00 E= 3.773403D+00
# MO Center= -2.5D+00, -7.2D-01, -2.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.010319 4 O s 39 -2.969482 2 O s
# 14 1.912322 1 C s 70 -1.798648 3 C py
# 71 -1.637306 3 C pz 72 -1.562625 3 C s
# 40 -1.428682 2 O px 10 1.341701 1 C s
# 86 -1.247034 3 C dyz 53 1.208508 2 O dxx
#
# Vector 259 Occ=0.000000D+00 E= 3.789862D+00
# MO Center= -2.2D+00, -5.8D-01, -3.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -4.563306 4 O s 39 4.494779 2 O s
# 72 3.733935 3 C s 83 -2.109679 3 C dxy
# 71 1.981310 3 C pz 217 -1.871127 8 C s
# 70 1.846927 3 C py 68 -1.697660 3 C s
# 127 -1.633622 5 C px 69 -1.423949 3 C px
#
# Vector 260 Occ=0.000000D+00 E= 3.835025D+00
# MO Center= 1.4D+00, -1.5D+00, 6.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.109693 5 C s 72 -4.510557 3 C s
# 300 -2.106188 11 O s 242 1.935991 9 F s
# 213 1.857591 8 C s 68 -1.780298 3 C s
# 155 1.610338 6 F s 129 1.432470 5 C pz
# 131 -1.379645 5 C px 227 -1.359024 8 C dxx
#
# Vector 261 Occ=0.000000D+00 E= 3.849416D+00
# MO Center= -1.2D+00, -2.6D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.786771 3 C s 130 -5.689386 5 C s
# 213 -4.178952 8 C s 73 3.164540 3 C px
# 97 2.348511 4 O s 126 1.838738 5 C s
# 217 -1.844080 8 C s 209 1.743302 8 C s
# 142 -1.473921 5 C dxz 39 1.406325 2 O s
#
# Vector 262 Occ=0.000000D+00 E= 3.925418D+00
# MO Center= -2.6D-01, -3.4D-01, 1.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 2.386246 9 F s 300 -2.205869 11 O s
# 141 2.030730 5 C dxy 86 -1.844431 3 C dyz
# 83 1.529652 3 C dxy 271 1.443476 10 F s
# 72 -1.397333 3 C s 97 1.346883 4 O s
# 68 -1.298218 3 C s 126 -1.266276 5 C s
#
# Vector 263 Occ=0.000000D+00 E= 3.931927D+00
# MO Center= -3.0D+00, -7.7D-01, -2.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.756985 3 C s 126 -1.115784 5 C s
# 217 -1.098210 8 C s 300 -0.872240 11 O s
# 68 -0.859670 3 C s 344 0.757238 14 H px
# 10 0.735791 1 C s 271 0.713321 10 F s
# 73 0.694328 3 C px 334 -0.623602 13 H px
#
# Vector 264 Occ=0.000000D+00 E= 3.953859D+00
# MO Center= -4.1D-02, -3.3D-01, 2.8D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.077092 5 C s 39 3.551203 2 O s
# 97 -3.090857 4 O s 68 -2.881547 3 C s
# 130 2.827377 5 C s 271 -2.700549 10 F s
# 70 2.181714 3 C py 71 2.148221 3 C pz
# 217 -2.105290 8 C s 127 -1.915419 5 C px
#
# Vector 265 Occ=0.000000D+00 E= 4.033498D+00
# MO Center= 9.1D-01, -1.1D+00, 2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 4.426084 6 F s 126 -2.538479 5 C s
# 242 2.408006 9 F s 214 -2.159565 8 C px
# 68 -1.771989 3 C s 128 1.424777 5 C py
# 304 -1.369278 11 O s 184 -1.348408 7 F s
# 97 1.292713 4 O s 158 1.280701 6 F pz
#
# Vector 266 Occ=0.000000D+00 E= 4.053417D+00
# MO Center= -9.0D-01, -5.4D-01, -8.1D-03, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 4.551271 9 F s 271 -3.981261 10 F s
# 68 3.289614 3 C s 126 -2.719832 5 C s
# 130 -2.035965 5 C s 97 1.760372 4 O s
# 83 1.709792 3 C dxy 72 1.652229 3 C s
# 10 -1.503954 1 C s 214 -1.400669 8 C px
#
# Vector 267 Occ=0.000000D+00 E= 4.058662D+00
# MO Center= 2.1D-02, -2.8D-01, 2.9D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 5.089825 9 F s 271 -4.790647 10 F s
# 68 -3.300772 3 C s 184 1.892423 7 F s
# 39 1.830028 2 O s 216 1.488318 8 C pz
# 97 -1.425009 4 O s 259 -1.335315 9 F dyy
# 70 1.306526 3 C py 261 -1.290892 9 F dzz
#
# Vector 268 Occ=0.000000D+00 E= 4.092637D+00
# MO Center= -3.2D+00, -1.3D+00, -3.7D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -1.068525 3 C s 12 1.016647 1 C py
# 217 -0.872066 8 C s 213 0.852073 8 C s
# 126 -0.831419 5 C s 155 0.713176 6 F s
# 26 0.664514 1 C dxz 13 -0.659237 1 C pz
# 348 -0.644729 14 H py 328 -0.616905 12 H py
#
# Vector 269 Occ=0.000000D+00 E= 4.101069D+00
# MO Center= -3.2D+00, -7.5D-01, 7.0D-03, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.591944 5 C s 10 1.267336 1 C s
# 72 -1.168496 3 C s 130 1.093486 5 C s
# 13 -1.060034 1 C pz 44 1.064429 2 O px
# 39 -0.954077 2 O s 68 -0.885387 3 C s
# 69 -0.871011 3 C px 73 -0.873933 3 C px
#
# Vector 270 Occ=0.000000D+00 E= 4.131157D+00
# MO Center= 2.8D-01, 7.4D-02, -2.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 -5.599283 7 F s 155 5.150352 6 F s
# 130 -2.463103 5 C s 72 2.404574 3 C s
# 242 -2.370034 9 F s 10 2.342928 1 C s
# 271 -2.161958 10 F s 128 1.905061 5 C py
# 126 1.883231 5 C s 186 1.644492 7 F py
#
# Vector 271 Occ=0.000000D+00 E= 4.159231D+00
# MO Center= 5.8D-01, -1.2D-01, 7.3D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.920853 5 C s 217 -5.639952 8 C s
# 184 4.885046 7 F s 126 -4.651067 5 C s
# 242 -3.280223 9 F s 72 -2.492092 3 C s
# 68 2.433111 3 C s 155 2.361849 6 F s
# 271 -2.273675 10 F s 213 1.973460 8 C s
#
# Vector 272 Occ=0.000000D+00 E= 4.184254D+00
# MO Center= -1.6D+00, -7.9D-01, 2.8D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 3.265477 8 C s 184 -2.922585 7 F s
# 271 -2.900112 10 F s 217 -2.487737 8 C s
# 242 -2.052573 9 F s 68 -1.896199 3 C s
# 39 1.851580 2 O s 130 1.757923 5 C s
# 155 1.746925 6 F s 10 -1.567530 1 C s
#
# Vector 273 Occ=0.000000D+00 E= 4.212724D+00
# MO Center= 1.0D+00, -9.7D-01, 5.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.495610 5 C s 72 -3.886676 3 C s
# 184 3.500500 7 F s 217 -3.095336 8 C s
# 271 -2.772408 10 F s 352 2.451394 15 H s
# 242 -2.263448 9 F s 126 -2.162705 5 C s
# 213 2.086415 8 C s 300 -1.823949 11 O s
#
# Vector 274 Occ=0.000000D+00 E= 4.250018D+00
# MO Center= 6.6D-01, 2.0D-01, -2.2D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.001919 5 C s 126 -6.799999 5 C s
# 155 6.176083 6 F s 271 4.325156 10 F s
# 184 4.185527 7 F s 213 -2.886920 8 C s
# 242 2.890407 9 F s 68 2.753178 3 C s
# 217 -2.442598 8 C s 72 -2.316197 3 C s
#
# Vector 275 Occ=0.000000D+00 E= 4.285149D+00
# MO Center= 9.4D-01, 7.2D-02, 4.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.472476 3 C s 217 -2.406429 8 C s
# 271 -1.838620 10 F s 68 -1.709897 3 C s
# 275 1.529103 10 F s 242 1.285189 9 F s
# 65 1.123157 3 C px 126 1.092058 5 C s
# 246 -1.089119 9 F s 290 1.092547 10 F dzz
#
# Vector 276 Occ=0.000000D+00 E= 4.354532D+00
# MO Center= 2.5D-01, 6.9D-01, -4.3D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.566126 5 C s 72 -4.182819 3 C s
# 68 -3.465042 3 C s 184 3.133722 7 F s
# 213 2.409262 8 C s 188 -1.905493 7 F s
# 123 1.526426 5 C px 39 1.497300 2 O s
# 133 1.492548 5 C pz 201 -1.403651 7 F dyy
#
# Vector 277 Occ=0.000000D+00 E= 4.391291D+00
# MO Center= 8.0D-01, 1.1D-02, -8.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.018047 5 C s 217 -5.763503 8 C s
# 72 -5.092483 3 C s 155 3.997258 6 F s
# 68 -3.819586 3 C s 126 3.781505 5 C s
# 159 -3.596257 6 F s 213 -2.336585 8 C s
# 174 -1.646475 6 F dzz 132 -1.596766 5 C py
#
# Vector 278 Occ=0.000000D+00 E= 4.414449D+00
# MO Center= 7.7D-01, 5.1D-01, -3.8D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.902794 5 C s 217 -5.347411 8 C s
# 126 3.252611 5 C s 184 3.194835 7 F s
# 155 -2.932346 6 F s 213 -2.917806 8 C s
# 188 -1.878362 7 F s 133 1.686444 5 C pz
# 275 1.592009 10 F s 73 -1.360175 3 C px
#
# Vector 279 Occ=0.000000D+00 E= 4.479788D+00
# MO Center= -2.8D+00, -9.4D-01, -3.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.618235 1 C s 97 2.786033 4 O s
# 6 -2.767129 1 C s 130 -2.767456 5 C s
# 72 2.626432 3 C s 29 -2.036341 1 C dzz
# 27 -1.911026 1 C dyy 14 -1.891051 1 C s
# 43 -1.795975 2 O s 44 1.550693 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.014803D+00
# MO Center= -2.0D+00, -6.6D-01, -4.6D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.167744 5 C s 38 1.076603 2 O pz
# 217 -0.875115 8 C s 34 -0.851808 2 O pz
# 42 -0.810553 2 O pz 37 -0.777923 2 O py
# 130 0.670880 5 C s 333 -0.645032 13 H s
# 304 0.640023 11 O s 33 0.621976 2 O py
#
# Vector 281 Occ=0.000000D+00 E= 5.016897D+00
# MO Center= -2.9D+00, -7.6D-01, -8.0D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.411814 5 C s 9 1.001551 1 C pz
# 346 0.846485 14 H pz 341 -0.757244 14 H s
# 331 0.713644 13 H s 8 -0.700335 1 C py
# 72 -0.703394 3 C s 23 0.675190 1 C dzz
# 19 0.633703 1 C dxy 335 -0.612039 13 H py
#
# Vector 282 Occ=0.000000D+00 E= 5.054036D+00
# MO Center= -2.7D+00, -5.5D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.494851 3 C s 130 -2.118004 5 C s
# 73 1.317102 3 C px 131 1.228793 5 C px
# 126 1.108938 5 C s 321 -1.073895 12 H s
# 8 -1.034769 1 C py 217 -0.953889 8 C s
# 22 0.930496 1 C dyz 75 -0.808012 3 C pz
#
# Vector 283 Occ=0.000000D+00 E= 5.069707D+00
# MO Center= -2.2D+00, 1.8D-01, 2.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.803882 5 C s 72 -2.334756 3 C s
# 73 -1.492773 3 C px 126 1.180592 5 C s
# 96 1.005971 4 O pz 92 -0.794196 4 O pz
# 22 -0.708344 1 C dyz 9 0.703311 1 C pz
# 39 -0.684360 2 O s 321 0.682494 12 H s
#
# Vector 284 Occ=0.000000D+00 E= 5.098936D+00
# MO Center= 9.3D-01, -1.5D+00, 5.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.468962 3 C s 130 -2.253344 5 C s
# 126 1.739388 5 C s 217 -1.709262 8 C s
# 131 1.643655 5 C px 214 1.527666 8 C px
# 299 -1.503443 11 O pz 73 1.378461 3 C px
# 155 -1.329697 6 F s 128 -1.316330 5 C py
#
# Vector 285 Occ=0.000000D+00 E= 5.301650D+00
# MO Center= -1.7D+00, 8.4D-01, 5.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.293693 3 C s 130 -5.766235 5 C s
# 73 3.820373 3 C px 39 -2.110513 2 O s
# 69 -2.074832 3 C px 131 1.999907 5 C px
# 217 -1.938723 8 C s 126 1.660444 5 C s
# 14 1.636304 1 C s 94 -1.405092 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.457979D+00
# MO Center= -1.8D+00, -6.3D-01, -5.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.414892 3 C s 130 2.900315 5 C s
# 43 -2.238211 2 O s 10 1.501993 1 C s
# 36 -1.262533 2 O px 73 -1.135687 3 C px
# 128 1.131406 5 C py 217 -1.135210 8 C s
# 101 -1.032972 4 O s 97 -0.986097 4 O s
#
# Vector 287 Occ=0.000000D+00 E= 5.570723D+00
# MO Center= 1.1D+00, -1.3D+00, 5.8D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.086553 8 C s 126 -1.883109 5 C s
# 209 -1.637179 8 C s 217 1.531946 8 C s
# 297 1.396597 11 O px 230 -1.311941 8 C dyy
# 68 -1.231762 3 C s 211 1.214268 8 C py
# 128 1.197708 5 C py 246 -1.185858 9 F s
#
# Vector 288 Occ=0.000000D+00 E= 5.806696D+00
# MO Center= -1.5D+00, -2.8D-01, -3.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.509870 3 C s 130 2.694389 5 C s
# 72 -2.325665 3 C s 213 -2.106310 8 C s
# 64 -2.076437 3 C s 85 -1.349120 3 C dyy
# 37 1.235043 2 O py 36 1.111588 2 O px
# 86 -1.071039 3 C dyz 73 -1.024137 3 C px
#
# Vector 289 Occ=0.000000D+00 E= 5.983625D+00
# MO Center= 1.2D+00, -1.4D+00, 5.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 1.833203 8 C s 213 1.724816 8 C s
# 72 -1.573332 3 C s 298 1.489294 11 O py
# 297 -1.171671 11 O px 97 1.054292 4 O s
# 351 1.039771 15 H s 209 -1.031103 8 C s
# 315 1.030790 11 O dxy 39 -0.997557 2 O s
#
# Vector 290 Occ=0.000000D+00 E= 6.241192D+00
# MO Center= -1.4D+00, 6.5D-01, 2.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.895768 3 C py 64 1.729268 3 C s
# 67 1.662515 3 C pz 95 1.413525 4 O py
# 96 1.337879 4 O pz 83 -1.246115 3 C dxy
# 84 -1.136233 3 C dxz 115 -1.115931 4 O dyz
# 94 -0.916586 4 O px 87 0.898663 3 C dzz
#
# Vector 291 Occ=0.000000D+00 E= 6.332820D+00
# MO Center= 2.0D+00, 1.4D-01, 3.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -3.516937 5 C s 72 3.413244 3 C s
# 240 -1.253535 9 F py 131 1.179475 5 C px
# 10 1.044815 1 C s 236 1.005816 9 F py
# 244 0.884897 9 F py 43 -0.875692 2 O s
# 128 0.844377 5 C py 68 0.802203 3 C s
#
# Vector 292 Occ=0.000000D+00 E= 6.348669D+00
# MO Center= 1.8D+00, 5.6D-01, 1.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.937117 5 C s 72 -1.388560 3 C s
# 241 -1.168714 9 F pz 73 -1.132840 3 C px
# 237 0.934980 9 F pz 245 0.812847 9 F pz
# 131 -0.799637 5 C px 183 0.686146 7 F pz
# 14 -0.656663 1 C s 179 -0.550917 7 F pz
#
# Vector 293 Occ=0.000000D+00 E= 6.367397D+00
# MO Center= 1.0D+00, 4.5D-01, 5.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.225446 3 C s 130 -1.585688 5 C s
# 68 1.160189 3 C s 217 -1.161632 8 C s
# 131 1.087628 5 C px 214 1.030445 8 C px
# 268 0.998464 10 F px 215 0.803107 8 C py
# 264 -0.794552 10 F px 272 -0.777409 10 F px
#
# Vector 294 Occ=0.000000D+00 E= 6.399077D+00
# MO Center= 1.2D+00, 7.1D-01, 2.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.637824 5 C s 217 -1.179328 8 C s
# 183 -0.965133 7 F pz 68 -0.912520 3 C s
# 213 -0.788629 8 C s 241 -0.775873 9 F pz
# 179 0.763075 7 F pz 275 0.731749 10 F s
# 269 0.715336 10 F py 159 -0.708107 6 F s
#
# Vector 295 Occ=0.000000D+00 E= 6.412706D+00
# MO Center= 5.9D-01, 7.7D-01, -8.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.464900 5 C s 72 -2.785925 3 C s
# 73 -1.543611 3 C px 159 -1.419559 6 F s
# 126 1.298700 5 C s 129 -1.165214 5 C pz
# 133 1.032464 5 C pz 68 -0.922747 3 C s
# 153 0.884671 6 F py 131 -0.840403 5 C px
#
# Vector 296 Occ=0.000000D+00 E= 6.424304D+00
# MO Center= 7.8D-01, 1.6D-01, -6.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.427172 3 C s 130 -1.363969 5 C s
# 128 1.087486 5 C py 300 1.034851 11 O s
# 153 0.925846 6 F py 43 -0.874462 2 O s
# 131 0.850066 5 C px 215 0.847686 8 C py
# 188 -0.837881 7 F s 152 -0.778395 6 F px
#
# Vector 297 Occ=0.000000D+00 E= 6.454762D+00
# MO Center= 1.2D+00, 6.4D-01, 8.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.944637 6 F s 268 -0.940126 10 F px
# 214 -0.825365 8 C px 129 0.799425 5 C pz
# 271 -0.797933 10 F s 97 -0.733124 4 O s
# 272 0.731689 10 F px 264 0.726025 10 F px
# 131 0.703574 5 C px 72 0.685135 3 C s
#
# Vector 298 Occ=0.000000D+00 E= 6.491314D+00
# MO Center= 9.2D-01, 5.9D-01, -5.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.481838 8 C s 127 1.310472 5 C px
# 68 1.162289 3 C s 246 -1.128413 9 F s
# 152 1.055047 6 F px 131 -1.040484 5 C px
# 69 0.917841 3 C px 181 0.892548 7 F px
# 184 -0.876267 7 F s 215 0.862548 8 C py
#
# Vector 299 Occ=0.000000D+00 E= 6.601917D+00
# MO Center= 5.9D-01, 7.0D-01, -7.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.536599 5 C s 72 -5.180795 3 C s
# 126 5.144853 5 C s 68 -2.981784 3 C s
# 213 2.102202 8 C s 73 -1.770167 3 C px
# 159 -1.494855 6 F s 69 -1.419889 3 C px
# 131 -1.404456 5 C px 122 -1.380551 5 C s
#
# Vector 300 Occ=0.000000D+00 E= 6.613439D+00
# MO Center= 1.8D+00, 5.1D-02, 6.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 3.642875 8 C s 213 3.497022 8 C s
# 130 -2.975637 5 C s 239 -1.160870 9 F px
# 246 -0.975667 9 F s 304 -0.972986 11 O s
# 126 -0.935016 5 C s 270 -0.913276 10 F pz
# 235 0.870523 9 F px 242 -0.838706 9 F s
#
# Vector 301 Occ=0.000000D+00 E= 6.742330D+00
# MO Center= 6.2D-01, 2.2D-01, 7.9D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.701881 5 C s 270 -0.999955 10 F pz
# 68 -0.920960 3 C s 43 0.845012 2 O s
# 213 -0.802700 8 C s 239 0.775864 9 F px
# 266 0.738798 10 F pz 217 0.699645 8 C s
# 216 0.679225 8 C pz 300 0.649855 11 O s
#
# Vector 302 Occ=0.000000D+00 E= 6.767070D+00
# MO Center= -4.2D-01, 3.0D-01, 2.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.189793 8 C s 68 -0.763467 3 C s
# 107 -0.732668 4 O dxz 217 0.697800 8 C s
# 130 -0.681427 5 C s 270 -0.558405 10 F pz
# 239 0.518848 9 F px 214 -0.511892 8 C px
# 275 -0.513140 10 F s 108 0.470488 4 O dyy
#
# Vector 303 Occ=0.000000D+00 E= 6.798802D+00
# MO Center= -1.5D-01, 8.3D-01, -3.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.236991 5 C s 182 -0.969352 7 F py
# 154 -0.850490 6 F pz 107 0.830023 4 O dxz
# 178 0.706940 7 F py 106 -0.702465 4 O dxy
# 150 0.631601 6 F pz 188 -0.577347 7 F s
# 186 0.539174 7 F py 132 0.523400 5 C py
#
# Vector 304 Occ=0.000000D+00 E= 6.881631D+00
# MO Center= -1.4D+00, 6.2D-01, 4.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.864640 1 C s 126 1.462376 5 C s
# 106 1.228852 4 O dxy 43 -1.136478 2 O s
# 39 -0.957552 2 O s 109 0.852343 4 O dyz
# 70 -0.805476 3 C py 112 -0.808123 4 O dxy
# 83 0.661369 3 C dxy 71 -0.613506 3 C pz
#
# Vector 305 Occ=0.000000D+00 E= 6.910394D+00
# MO Center= -7.0D-01, -4.7D-01, 1.8D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 310 0.950949 11 O dxz 130 -0.895827 5 C s
# 49 -0.864291 2 O dxz 128 -0.820394 5 C py
# 10 -0.752535 1 C s 43 0.744552 2 O s
# 184 0.723603 7 F s 70 0.696176 3 C py
# 68 -0.669844 3 C s 126 -0.639132 5 C s
#
# Vector 306 Occ=0.000000D+00 E= 6.969685D+00
# MO Center= 1.5D-03, -8.8D-01, 2.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.811018 5 C s 213 -2.389800 8 C s
# 310 1.267683 11 O dxz 128 -1.135277 5 C py
# 316 -0.866866 11 O dxz 155 -0.806631 6 F s
# 122 -0.796278 5 C s 49 0.681338 2 O dxz
# 217 -0.678221 8 C s 72 0.637923 3 C s
#
# Vector 307 Occ=0.000000D+00 E= 6.989208D+00
# MO Center= -1.6D+00, -3.3D-01, -3.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 0.835383 2 O dzz 50 -0.755735 2 O dyy
# 58 -0.624349 2 O dzz 48 0.590664 2 O dxy
# 130 0.588145 5 C s 126 0.571887 5 C s
# 213 0.534746 8 C s 56 0.500008 2 O dyy
# 108 0.462224 4 O dyy 155 -0.458329 6 F s
#
# Vector 308 Occ=0.000000D+00 E= 7.044549D+00
# MO Center= -1.1D+00, -3.1D-01, -6.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.641286 2 O s 68 -1.476237 3 C s
# 83 -1.065048 3 C dxy 43 1.055766 2 O s
# 51 -1.021495 2 O dyz 130 -1.004199 5 C s
# 49 0.957508 2 O dxz 213 0.952077 8 C s
# 155 -0.808369 6 F s 57 0.782189 2 O dyz
#
# Vector 309 Occ=0.000000D+00 E= 7.067378D+00
# MO Center= 2.7D-01, -1.2D+00, 2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.248452 5 C s 312 -1.474663 11 O dyz
# 39 -1.440272 2 O s 318 1.163578 11 O dyz
# 300 0.930083 11 O s 231 0.819280 8 C dyz
# 51 0.801163 2 O dyz 213 -0.712288 8 C s
# 83 0.695358 3 C dxy 303 0.696636 11 O pz
#
# Vector 310 Occ=0.000000D+00 E= 7.107575D+00
# MO Center= 4.3D-01, -9.2D-01, 3.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.139047 11 O s 126 1.720724 5 C s
# 68 -1.138499 3 C s 301 1.105671 11 O px
# 351 -0.962936 15 H s 213 0.888221 8 C s
# 309 -0.866676 11 O dxy 230 -0.816337 8 C dyy
# 209 -0.755387 8 C s 215 0.741795 8 C py
#
# Vector 311 Occ=0.000000D+00 E= 7.142287D+00
# MO Center= -8.8D-01, -1.6D-01, 2.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.242555 5 C s 300 1.232172 11 O s
# 301 0.863942 11 O px 72 -0.780635 3 C s
# 128 -0.760908 5 C py 351 -0.728387 15 H s
# 85 0.685321 3 C dyy 155 -0.661033 6 F s
# 68 -0.653386 3 C s 309 -0.635183 11 O dxy
#
# Vector 312 Occ=0.000000D+00 E= 7.239374D+00
# MO Center= 6.2D-02, -6.6D-01, 5.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.837093 11 O s 126 -3.344995 5 C s
# 97 2.780072 4 O s 68 1.960771 3 C s
# 215 1.677340 8 C py 217 -1.541841 8 C s
# 130 1.369589 5 C s 302 1.294550 11 O py
# 43 -1.271418 2 O s 70 -1.178058 3 C py
#
# Vector 313 Occ=0.000000D+00 E= 7.273207D+00
# MO Center= -7.7D-01, 2.5D-02, 4.8D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.739201 4 O s 300 -3.044090 11 O s
# 130 -2.616963 5 C s 72 1.880794 3 C s
# 70 -1.820815 3 C py 43 -1.518441 2 O s
# 71 -1.508598 3 C pz 39 -1.429737 2 O s
# 98 1.264308 4 O px 215 -1.183427 8 C py
#
# Vector 314 Occ=0.000000D+00 E= 7.329617D+00
# MO Center= -1.6D+00, 4.8D-01, 2.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.427583 4 O s 39 2.767465 2 O s
# 82 -2.422619 3 C dxx 99 -1.799038 4 O py
# 64 -1.641953 3 C s 87 -1.567899 3 C dzz
# 115 1.492750 4 O dyz 84 1.442539 3 C dxz
# 14 -1.434914 1 C s 126 -1.374558 5 C s
#
# Vector 315 Occ=0.000000D+00 E= 7.437593D+00
# MO Center= 8.3D-01, -1.5D+00, 4.8D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 2.005474 15 H s 302 1.762332 11 O py
# 72 1.653923 3 C s 217 -1.440498 8 C s
# 315 1.356265 11 O dxy 309 -1.291232 11 O dxy
# 304 1.225180 11 O s 301 -1.013647 11 O px
# 357 -0.843131 15 H px 215 0.820202 8 C py
#
# Vector 316 Occ=0.000000D+00 E= 7.441871D+00
# MO Center= -1.7D+00, -4.7D-01, -4.2D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.774433 3 C s 39 2.080778 2 O s
# 86 -1.758588 3 C dyz 126 -1.762891 5 C s
# 54 1.656321 2 O dxy 213 1.645148 8 C s
# 85 -1.613550 3 C dyy 217 -1.584363 8 C s
# 40 1.551058 2 O px 48 -1.460244 2 O dxy
#
# Vector 317 Occ=0.000000D+00 E= 7.501479D+00
# MO Center= -1.5D+00, -7.5D-01, -5.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.664664 5 C s 126 1.631864 5 C s
# 6 1.416653 1 C s 217 1.318281 8 C s
# 83 -1.288190 3 C dxy 40 1.200095 2 O px
# 41 1.137557 2 O py 70 1.126105 3 C py
# 53 -1.115590 2 O dxx 97 -1.119412 4 O s
#
# Vector 318 Occ=0.000000D+00 E= 8.700475D+00
# MO Center= 1.2D+00, -1.5D-01, 4.3D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.563443 8 C s 126 -5.424974 5 C s
# 209 4.379280 8 C s 230 -3.349211 8 C dyy
# 232 -3.277501 8 C dzz 227 -3.249993 8 C dxx
# 224 -2.952841 8 C dyy 221 -2.915546 8 C dxx
# 226 -2.920047 8 C dzz 130 1.862444 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.749284D+00
# MO Center= 4.1D-01, 4.1D-01, -3.5D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.282253 5 C s 122 4.533034 5 C s
# 68 -3.984044 3 C s 143 -3.293691 5 C dyy
# 145 -3.226780 5 C dzz 140 -3.199987 5 C dxx
# 134 -2.950575 5 C dxx 139 -2.955132 5 C dzz
# 137 -2.939693 5 C dyy 213 2.484632 8 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.789011D+00
# MO Center= -3.1D+00, -1.0D+00, -3.4D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.956041 1 C s 6 5.565674 1 C s
# 18 -3.208485 1 C dxx 21 -3.194759 1 C dyy
# 23 -3.199908 1 C dzz 27 -3.149553 1 C dyy
# 29 -3.140201 1 C dzz 24 -2.992229 1 C dxx
# 43 -2.041462 2 O s 2 -1.811603 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.825297D+00
# MO Center= -1.0D+00, 3.5D-01, -1.3D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.111086 3 C s 64 5.246630 3 C s
# 87 -3.027571 3 C dzz 76 -3.004128 3 C dxx
# 79 -3.016793 3 C dyy 81 -3.012318 3 C dzz
# 85 -3.003217 3 C dyy 82 -2.904235 3 C dxx
# 43 -1.856545 2 O s 60 -1.697152 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.026988D+00
# MO Center= 1.9D+00, 1.5D-01, 8.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.878290 3 C s 280 -0.836610 10 F dxy
# 254 0.728709 9 F dyz 255 -0.584255 9 F dzz
# 283 0.529942 10 F dyz 253 0.526620 9 F dyy
# 155 0.432628 6 F s 126 0.426359 5 C s
# 279 0.425160 10 F dxx 97 -0.419163 4 O s
#
# Vector 323 Occ=0.000000D+00 E= 9.043711D+00
# MO Center= 6.9D-01, 8.5D-01, -9.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.249265 6 F dxy 194 1.204814 7 F dxz
# 72 0.851394 3 C s 130 -0.778002 5 C s
# 300 0.691958 11 O s 215 0.658405 8 C py
# 170 -0.609312 6 F dxy 200 -0.584165 7 F dxz
# 271 -0.472808 10 F s 193 0.458975 7 F dxy
#
# Vector 324 Occ=0.000000D+00 E= 9.066339D+00
# MO Center= 1.6D+00, 4.6D-01, 3.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 1.109697 9 F dyz 280 -0.777060 10 F dxy
# 68 -0.767614 3 C s 260 -0.555033 9 F dyz
# 64 -0.510571 3 C s 197 -0.443241 7 F dzz
# 192 0.435121 7 F dxx 304 0.408280 11 O s
# 129 0.403735 5 C pz 130 0.402662 5 C s
#
# Vector 325 Occ=0.000000D+00 E= 9.101977D+00
# MO Center= 8.2D-01, 4.1D-01, -6.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.882309 3 C s 163 -0.668596 6 F dxx
# 64 0.633308 3 C s 166 0.623618 6 F dyy
# 39 0.598708 2 O s 97 -0.578058 4 O s
# 70 0.528260 3 C py 254 -0.485265 9 F dyz
# 215 0.471715 8 C py 130 0.427370 5 C s
#
# Vector 326 Occ=0.000000D+00 E= 9.149374D+00
# MO Center= 1.5D+00, 4.4D-01, 2.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.473697 5 C s 254 -1.017083 9 F dyz
# 130 0.899101 5 C s 280 -0.792760 10 F dxy
# 196 0.666503 7 F dyz 251 -0.625194 9 F dxy
# 122 -0.579921 5 C s 260 0.544198 9 F dyz
# 159 -0.478195 6 F s 194 0.420529 7 F dxz
#
# Vector 327 Occ=0.000000D+00 E= 9.154041D+00
# MO Center= 8.7D-01, 8.8D-01, -3.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.108460 8 C s 126 -1.467765 5 C s
# 130 1.095458 5 C s 194 0.917340 7 F dxz
# 209 -0.854186 8 C s 122 0.797680 5 C s
# 280 0.701090 10 F dxy 164 -0.593161 6 F dxy
# 200 -0.486577 7 F dxz 165 0.484016 6 F dxz
#
# Vector 328 Occ=0.000000D+00 E= 9.163994D+00
# MO Center= 1.6D+00, 1.4D-01, 6.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.549768 5 C s 130 1.149202 5 C s
# 281 0.817916 10 F dxz 188 -0.737238 7 F s
# 68 0.681148 3 C s 122 -0.648782 5 C s
# 253 -0.622475 9 F dyy 217 -0.599392 8 C s
# 255 0.585383 9 F dzz 164 -0.562894 6 F dxy
#
# Vector 329 Occ=0.000000D+00 E= 9.188679D+00
# MO Center= 7.5D-01, 7.0D-01, -9.2D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.797973 8 C s 64 1.050925 3 C s
# 10 -1.024356 1 C s 167 -0.932191 6 F dyz
# 217 -0.908784 8 C s 68 -0.860537 3 C s
# 300 -0.826114 11 O s 72 0.785697 3 C s
# 126 0.776185 5 C s 194 0.774772 7 F dxz
#
# Vector 330 Occ=0.000000D+00 E= 9.192469D+00
# MO Center= 1.2D+00, 5.0D-01, 1.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.104561 8 C s 280 -0.871554 10 F dxy
# 126 0.863139 5 C s 196 -0.764249 7 F dyz
# 164 -0.683051 6 F dxy 281 -0.659321 10 F dxz
# 252 0.601877 9 F dxz 216 -0.586697 8 C pz
# 129 0.528374 5 C pz 68 -0.516508 3 C s
#
# Vector 331 Occ=0.000000D+00 E= 9.215095D+00
# MO Center= 1.3D+00, 4.7D-01, 1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -0.919229 5 C s 68 0.913208 3 C s
# 252 0.885144 9 F dxz 281 -0.875446 10 F dxz
# 130 0.864472 5 C s 196 0.742245 7 F dyz
# 128 -0.679851 5 C py 214 0.516101 8 C px
# 64 -0.507782 3 C s 129 -0.499585 5 C pz
#
# Vector 332 Occ=0.000000D+00 E= 9.333929D+00
# MO Center= 1.0D+00, 3.6D-01, 2.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 0.913597 6 F dxz 68 0.782637 3 C s
# 283 0.710475 10 F dyz 127 0.599754 5 C px
# 215 -0.582499 8 C py 171 -0.565260 6 F dxz
# 193 -0.514329 7 F dxy 164 0.501924 6 F dxy
# 284 -0.481869 10 F dzz 194 -0.466270 7 F dxz
#
# Vector 333 Occ=0.000000D+00 E= 9.412365D+00
# MO Center= 1.7D+00, 3.3D-01, -1.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.411798 5 C s 213 1.350632 8 C s
# 251 -1.185866 9 F dxy 257 0.784086 9 F dxy
# 165 0.764049 6 F dxz 122 -0.722384 5 C s
# 193 -0.721850 7 F dxy 300 -0.669650 11 O s
# 252 0.559085 9 F dxz 127 0.546913 5 C px
#
# Vector 334 Occ=0.000000D+00 E= 9.428534D+00
# MO Center= 1.2D+00, 9.2D-01, 1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 1.299623 7 F dxy 72 -1.172837 3 C s
# 126 -1.073692 5 C s 199 -0.882308 7 F dxy
# 130 0.872887 5 C s 141 -0.855481 5 C dxy
# 97 -0.833656 4 O s 251 -0.816903 9 F dxy
# 231 -0.795210 8 C dyz 228 0.690023 8 C dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.527508D+00
# MO Center= 1.1D+00, 3.3D-01, 7.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.404638 3 C s 141 -1.143489 5 C dxy
# 97 -1.105935 4 O s 83 -1.044082 3 C dxy
# 39 1.035358 2 O s 142 -1.040099 5 C dxz
# 165 1.034374 6 F dxz 130 -0.941212 5 C s
# 126 0.851287 5 C s 283 -0.795486 10 F dyz
#
# Vector 336 Occ=0.000000D+00 E= 9.580556D+00
# MO Center= 8.1D-01, 7.9D-01, -7.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.857102 8 C s 126 -1.424792 5 C s
# 196 -1.278348 7 F dyz 144 1.134201 5 C dyz
# 202 0.957231 7 F dyz 142 0.607999 5 C dxz
# 232 -0.596329 8 C dzz 140 0.592381 5 C dxx
# 209 -0.583734 8 C s 230 -0.584172 8 C dyy
#
# Vector 337 Occ=0.000000D+00 E= 9.632719D+00
# MO Center= 1.4D+00, 3.0D-01, 3.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.283155 5 C s 281 1.095843 10 F dxz
# 228 -0.999248 8 C dxy 229 -0.963427 8 C dxz
# 141 -0.868388 5 C dxy 287 -0.851833 10 F dxz
# 300 -0.713272 11 O s 251 0.660129 9 F dxy
# 122 -0.625354 5 C s 145 -0.621490 5 C dzz
#
# Vector 338 Occ=0.000000D+00 E= 9.786894D+00
# MO Center= 9.2D-01, 2.2D-01, 8.1D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.982335 8 C s 126 -2.246410 5 C s
# 130 2.230571 5 C s 271 2.086058 10 F s
# 155 -1.980939 6 F s 129 -1.404781 5 C pz
# 232 -1.277403 8 C dzz 216 -1.165781 8 C pz
# 145 1.140806 5 C dzz 274 -1.108095 10 F pz
#
# Vector 339 Occ=0.000000D+00 E= 9.820637D+00
# MO Center= 2.2D+00, 1.7D-01, 8.0D-02, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.139611 9 F s 214 -1.719386 8 C px
# 213 1.676580 8 C s 68 -1.647121 3 C s
# 126 1.600855 5 C s 243 -1.593226 9 F px
# 227 -1.561162 8 C dxx 184 1.155596 7 F s
# 210 -0.971355 8 C px 252 0.907072 9 F dxz
#
# Vector 340 Occ=0.000000D+00 E= 9.835154D+00
# MO Center= 8.4D-01, 1.4D+00, -3.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.748625 5 C s 184 3.145578 7 F s
# 213 -2.804500 8 C s 128 -2.022198 5 C py
# 143 -1.964626 5 C dyy 186 -1.651659 7 F py
# 72 1.442368 3 C s 130 -1.160292 5 C s
# 145 -1.062781 5 C dzz 214 0.994360 8 C px
#
# Vector 341 Occ=0.000000D+00 E= 9.839519D+00
# MO Center= 8.8D-01, 2.1D-01, 1.6D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.460753 6 F s 271 2.170938 10 F s
# 158 1.164853 6 F pz 129 1.088735 5 C pz
# 274 -1.062417 10 F pz 213 1.034783 8 C s
# 128 1.012897 5 C py 216 -1.004333 8 C pz
# 232 -0.963304 8 C dzz 145 -0.940399 5 C dzz
#
# Vector 342 Occ=0.000000D+00 E= 1.773975D+01
# MO Center= -1.2D+00, -1.5D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 4.987380 4 O s 35 4.754056 2 O s
# 39 4.204831 2 O s 97 3.925424 4 O s
# 130 3.469455 5 C s 296 3.408132 11 O s
# 217 -3.197559 8 C s 300 2.678190 11 O s
# 72 2.402362 3 C s 105 -2.137330 4 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.781087D+01
# MO Center= 4.5D-01, -1.3D+00, 3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.754414 11 O s 300 6.104043 11 O s
# 217 4.104880 8 C s 35 -3.156571 2 O s
# 311 -2.962522 11 O dyy 313 -2.959046 11 O dzz
# 308 -2.942358 11 O dxx 72 -2.901215 3 C s
# 304 -2.891281 11 O s 314 -2.538310 11 O dxx
#
# Vector 344 Occ=0.000000D+00 E= 1.791461D+01
# MO Center= -1.7D+00, 2.3D-01, 8.7D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.552783 4 O s 39 -5.536446 2 O s
# 93 5.430879 4 O s 35 -4.953140 2 O s
# 105 -2.441683 4 O dxx 108 -2.442522 4 O dyy
# 110 -2.441246 4 O dzz 50 2.236756 2 O dyy
# 52 2.232223 2 O dzz 47 2.205866 2 O dxx
#
# Vector 345 Occ=0.000000D+00 E= 2.299581D+01
# MO Center= 1.9D+00, 1.1D-01, 6.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.186234 9 F s 267 -5.217558 10 F s
# 242 4.441752 9 F s 271 -3.663383 10 F s
# 250 -2.490047 9 F dxx 253 -2.477402 9 F dyy
# 255 -2.489594 9 F dzz 151 2.151451 6 F s
# 72 2.120206 3 C s 259 -2.095526 9 F dyy
#
# Vector 346 Occ=0.000000D+00 E= 2.317353D+01
# MO Center= 1.2D+00, 7.6D-01, -2.8D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.239755 7 F s 184 4.519605 7 F s
# 238 4.112301 9 F s 151 -3.895196 6 F s
# 242 3.216782 9 F s 155 -3.100901 6 F s
# 267 3.000218 10 F s 271 2.239626 10 F s
# 195 -2.168247 7 F dyy 192 -2.151166 7 F dxx
#
# Vector 347 Occ=0.000000D+00 E= 2.325055D+01
# MO Center= 1.2D+00, 5.1D-01, 5.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 5.749196 10 F s 130 -5.190942 5 C s
# 271 4.458772 10 F s 217 4.137032 8 C s
# 180 -3.820709 7 F s 238 3.639262 9 F s
# 184 -3.036170 7 F s 151 2.940434 6 F s
# 242 2.767752 9 F s 155 2.738062 6 F s
#
# Vector 348 Occ=0.000000D+00 E= 2.336960D+01
# MO Center= 6.4D-01, 6.7D-01, -1.1D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.273003 5 C s 151 6.328844 6 F s
# 72 -5.426315 3 C s 155 5.244846 6 F s
# 180 5.151224 7 F s 217 -5.064450 8 C s
# 184 4.131494 7 F s 126 -3.269340 5 C s
# 163 -2.589759 6 F dxx 166 -2.582303 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.526421D+01
# MO Center= -3.0D+00, -9.7D-01, -3.3D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.171232 1 C s 6 4.897040 1 C s
# 2 -4.472002 1 C s 27 -3.291792 1 C dyy
# 29 -3.224184 1 C dzz 24 -3.125426 1 C dxx
# 18 -2.731969 1 C dxx 21 -2.734577 1 C dyy
# 23 -2.742234 1 C dzz 1 2.508342 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.558535D+01
# MO Center= 9.5D-02, 1.7D-01, -1.3D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.982914 5 C s 213 6.717737 8 C s
# 68 4.900071 3 C s 64 3.339524 3 C s
# 118 -2.759769 5 C s 122 2.743224 5 C s
# 209 2.726371 8 C s 60 -2.587304 3 C s
# 205 -2.576845 8 C s 140 -2.305136 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.604027D+01
# MO Center= -4.9D-01, 1.9D-01, 3.8D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.820637 3 C s 213 -7.292358 8 C s
# 126 -3.902495 5 C s 60 -3.792818 3 C s
# 64 3.774906 3 C s 82 -3.175363 3 C dxx
# 87 -3.030845 3 C dzz 85 -2.959115 3 C dyy
# 43 -2.450733 2 O s 81 -2.356316 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.638459D+01
# MO Center= 7.4D-01, 1.3D-01, 1.2D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.023661 5 C s 213 -11.336932 8 C s
# 118 -3.407043 5 C s 143 -3.169027 5 C dyy
# 140 -3.152579 5 C dxx 205 3.162282 8 C s
# 145 -3.114625 5 C dzz 227 2.914703 8 C dxx
# 232 2.913586 8 C dzz 230 2.879940 8 C dyy
#
# Vector 353 Occ=0.000000D+00 E= 6.746028D+01
# MO Center= -1.1D+00, 2.8D-01, 4.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.517197 4 O s 93 4.276895 4 O s
# 130 3.803882 5 C s 89 -3.534037 4 O s
# 217 -3.231426 8 C s 300 2.787004 11 O s
# 296 2.471599 11 O s 101 -2.416324 4 O s
# 72 2.395888 3 C s 39 2.192593 2 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.784414D+01
# MO Center= 3.9D-01, -1.2D+00, 4.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.164713 11 O s 217 4.821502 8 C s
# 296 4.617416 11 O s 292 -3.850918 11 O s
# 72 -3.387221 3 C s 304 -3.161609 11 O s
# 97 -2.863319 4 O s 291 2.385128 11 O s
# 314 -2.331582 11 O dxx 317 -2.298223 11 O dyy
#
# Vector 355 Occ=0.000000D+00 E= 6.815238D+01
# MO Center= -1.6D+00, -3.5D-01, -3.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.999924 2 O s 97 -5.085554 4 O s
# 35 4.485530 2 O s 31 -3.818637 2 O s
# 53 -2.453544 2 O dxx 93 -2.385819 4 O s
# 30 2.356720 2 O s 58 -2.344668 2 O dzz
# 56 -2.328982 2 O dyy 89 2.127722 4 O s
#
# Vector 356 Occ=0.000000D+00 E= 8.515080D+01
# MO Center= 1.9D+00, 1.2D-01, 7.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.803642 9 F s 238 3.761276 9 F s
# 267 -3.287035 10 F s 271 -3.248663 10 F s
# 234 -3.072089 9 F s 263 2.680136 10 F s
# 72 2.033765 3 C s 233 2.014600 9 F s
# 262 -1.757693 10 F s 259 -1.607472 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.581060D+01
# MO Center= 1.2D+00, 7.1D-01, -2.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.875924 7 F s 180 3.111845 7 F s
# 242 2.901008 9 F s 155 -2.783105 6 F s
# 238 2.631127 9 F s 176 -2.611290 7 F s
# 151 -2.487581 6 F s 234 -2.148321 9 F s
# 147 2.037932 6 F s 271 2.033608 10 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.605397D+01
# MO Center= 1.2D+00, 6.2D-01, 5.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.119983 5 C s 217 -4.388311 8 C s
# 271 -3.724788 10 F s 267 -3.447109 10 F s
# 184 3.093342 7 F s 263 2.788313 10 F s
# 180 2.771328 7 F s 242 -2.518913 9 F s
# 238 -2.388843 9 F s 176 -2.248209 7 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.644411D+01
# MO Center= 6.2D-01, 6.0D-01, -1.1D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.305815 5 C s 72 -5.094219 3 C s
# 155 4.859250 6 F s 217 -4.538616 8 C s
# 151 4.116682 6 F s 184 3.516807 7 F s
# 147 -3.371901 6 F s 126 -3.117842 5 C s
# 180 3.106049 7 F s 176 -2.527517 7 F s
#
#
# center of mass
# --------------
# x = 0.16442721 y = 0.08577075 z = 0.02350938
#
# moments of inertia (a.u.)
# ------------------
# 1074.779730088520 -105.547820947766 -197.943226556039
# -105.547820947766 2177.427820208774 -3.547298107820
# -197.943226556039 -3.547298107820 2208.599898495372
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.468495 -1.195215 -1.195215 1.921935
# 1 0 1 0 -1.391277 -1.017600 -1.017600 0.643923
# 1 0 0 1 -0.026063 -1.163497 -1.163497 2.300932
#
# 2 2 0 0 -37.977285 -460.438521 -460.438521 882.899758
# 2 1 1 0 0.148942 -31.874596 -31.874596 63.898135
# 2 1 0 1 3.460147 -50.928769 -50.928769 105.317685
# 2 0 2 0 -44.258075 -165.979872 -165.979872 287.701669
# 2 0 1 1 -3.112576 -1.993841 -1.993841 0.875106
# 2 0 0 2 -47.073678 -150.730686 -150.730686 254.387694
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.825434 -1.905632 -0.636103 0.002322 0.001397 0.000531
# 2 O -3.215769 -1.408556 -1.234411 -0.001310 -0.002373 -0.000981
# 3 C -2.202928 0.598616 -0.113550 0.003080 -0.000865 -0.004184
# 4 O -3.233198 2.042836 1.302378 -0.001617 0.004241 0.003964
# 5 C 0.616346 0.876973 -0.830973 -0.001377 -0.002182 0.002147
# 6 F 1.062063 -0.058528 -3.170442 -0.000048 -0.000923 0.000705
# 7 F 1.200667 3.360519 -0.832871 0.000009 0.000062 0.000341
# 8 C 2.443514 -0.464182 1.021112 0.003010 0.005130 0.001829
# 9 F 4.858983 -0.003389 0.295769 -0.001041 -0.000426 0.000338
# 10 F 2.171537 0.568144 3.346042 -0.000577 -0.001048 -0.002879
# 11 O 1.950703 -2.981400 1.033698 -0.003818 -0.001937 -0.000585
# 12 H -6.367578 -3.468308 -1.844849 -0.000169 0.000198 0.000062
# 13 H -6.980242 -0.254176 -1.028120 -0.000279 -0.000711 -0.000184
# 14 H -6.010191 -2.429815 1.341825 -0.000428 -0.000625 -0.000508
# 15 H 3.437811 -3.862192 1.629367 0.002243 0.000063 -0.000597
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 0.98 |
# ----------------------------------------
# | WALL | 0.01 | 0.99 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -780.14744497 -1.8D-03 0.00590 0.00113 0.02889 0.08928 34.6 12 -780.14809619 -2.3D-06 0.00013 0.00003 0.00160 0.00436 121.3
# ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.44502 0.00006
# 2 Stretch 1 12 1.08387 -0.00000
# 3 Stretch 1 13 1.08708 -0.00000
# 4 Stretch 1 14 1.08728 0.00000
# 5 Stretch 2 3 1.32717 0.00004
# 6 Stretch 3 4 1.19797 0.00004
# 7 Stretch 3 5 1.55133 0.00001
# 8 Stretch 5 6 1.35330 0.00002
# 9 Stretch 5 7 1.34855 0.00004
# 10 Stretch 5 8 1.55228 -0.00004
# 11 Stretch 8 9 1.35941 0.00001
# 12 Stretch 8 10 1.36049 0.00002
# 13 Stretch 8 11 1.35059 0.00013
# 14 Stretch 11 15 0.96609 -0.00005
# 15 Bend 1 2 3 115.44386 0.00003
# 16 Bend 2 1 12 105.24253 0.00001
# 17 Bend 2 1 13 110.02457 0.00001
# 18 Bend 2 1 14 109.95571 -0.00000
# 19 Bend 2 3 4 126.82110 0.00000
# 20 Bend 2 3 5 111.08333 0.00001
# 21 Bend 3 5 6 111.01202 -0.00001
# 22 Bend 3 5 7 108.47855 -0.00000
# 23 Bend 3 5 8 113.06960 0.00000
# 24 Bend 4 3 5 122.09414 -0.00001
# 25 Bend 5 8 9 108.88471 -0.00000
# 26 Bend 5 8 10 109.00624 -0.00001
# 27 Bend 5 8 11 109.71227 -0.00001
# 28 Bend 6 5 7 108.30378 0.00000
# 29 Bend 6 5 8 108.10644 0.00000
# 30 Bend 7 5 8 107.71980 0.00000
# 31 Bend 8 11 15 109.25476 0.00002
# 32 Bend 9 8 10 105.97001 -0.00000
# 33 Bend 9 8 11 111.59645 0.00001
# 34 Bend 10 8 11 111.55809 0.00002
# 35 Bend 12 1 13 110.95527 -0.00000
# 36 Bend 12 1 14 110.98699 -0.00000
# 37 Bend 13 1 14 109.60220 -0.00001
# 38 Torsion 1 2 3 4 -0.89954 -0.00002
# 39 Torsion 1 2 3 5 178.66914 -0.00003
# 40 Torsion 2 3 5 6 29.87323 0.00006
# 41 Torsion 2 3 5 7 148.75956 0.00006
# 42 Torsion 2 3 5 8 -91.82548 0.00006
# 43 Torsion 3 2 1 12 179.97955 -0.00001
# 44 Torsion 3 2 1 13 60.38621 -0.00001
# 45 Torsion 3 2 1 14 -60.42534 -0.00001
# 46 Torsion 3 5 8 9 -179.88437 -0.00001
# 47 Torsion 3 5 8 10 -64.70950 -0.00002
# 48 Torsion 3 5 8 11 57.71836 -0.00002
# 49 Torsion 4 3 5 6 -150.53433 0.00006
# 50 Torsion 4 3 5 7 -31.64800 0.00006
# 51 Torsion 4 3 5 8 87.76696 0.00006
# 52 Torsion 5 8 11 15 176.20950 -0.00000
# 53 Torsion 6 5 8 9 56.79684 -0.00001
# 54 Torsion 6 5 8 10 171.97171 -0.00002
# 55 Torsion 6 5 8 11 -65.60042 -0.00001
# 56 Torsion 7 5 8 9 -60.03346 -0.00001
# 57 Torsion 7 5 8 10 55.14141 -0.00002
# 58 Torsion 7 5 8 11 177.56928 -0.00001
# 59 Torsion 9 8 11 15 55.43878 -0.00000
# 60 Torsion 10 8 11 15 -62.89192 -0.00001
#
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 121.6
# Time prior to 1st pass: 121.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480499606 -1.52D+03 6.90D-05 2.10D-04 122.3
# d= 0,ls=0.0,diis 2 -780.1480857434 -3.58D-05 8.38D-06 3.92D-06 123.1
# d= 0,ls=0.0,diis 3 -780.1480859576 -2.14D-07 3.42D-06 3.85D-06 124.5
#
#
# Total DFT energy = -780.148085957610
# One electron energy = -2541.044485704410
# Coulomb energy = 1115.418670289581
# Exchange-Corr. energy = -90.879907981410
# Nuclear repulsion energy = 736.357637438629
#
# Numeric. integr. density = 87.999989625471
#
# Total iterative time = 2.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.472812D+01
# MO Center= 2.6D+00, -2.7D-02, 6.7D-02, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548715 9 F s 234 0.466914 9 F s
# 242 0.025932 9 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.472674D+01
# MO Center= 5.5D-01, 6.1D-02, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548671 6 F s 147 0.466737 6 F s
# 130 0.034518 5 C s 155 0.029427 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.472661D+01
# MO Center= 1.2D+00, 2.9D-01, 1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548653 10 F s 263 0.466825 10 F s
# 271 0.026506 10 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.472598D+01
# MO Center= 6.2D-01, 1.8D+00, -3.9D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548738 7 F s 176 0.466802 7 F s
# 130 0.055991 5 C s 184 0.029361 7 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.921091D+01
# MO Center= -1.7D+00, -7.3D-01, -6.8D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552723 2 O s 31 0.463158 2 O s
# 39 0.041027 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.920569D+01
# MO Center= 1.0D+00, -1.6D+00, 5.1D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552707 11 O s 292 0.463191 11 O s
# 300 0.037986 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.915287D+01
# MO Center= -1.7D+00, 1.0D+00, 7.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552677 4 O s 89 0.463278 4 O s
# 97 0.043637 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043097D+01
# MO Center= 1.3D+00, -2.5D-01, 4.9D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565556 8 C s 205 0.453139 8 C s
# 213 0.094880 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.039086D+01
# MO Center= 3.3D-01, 4.9D-01, -4.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565483 5 C s 118 0.453042 5 C s
# 126 0.097342 5 C s 140 -0.025683 5 C dxx
# 143 -0.025332 5 C dyy
#
# Vector 10 Occ=2.000000D+00 E=-1.034190D+01
# MO Center= -1.2D+00, 3.0D-01, -4.3D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565263 3 C s 60 0.452965 3 C s
# 68 0.085414 3 C s 64 0.026094 3 C s
# 82 -0.025255 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.025105D+01
# MO Center= -3.1D+00, -1.0D+00, -3.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565234 1 C s 2 0.453163 1 C s
# 10 0.072490 1 C s 6 0.029079 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.313236D+00
# MO Center= 1.4D+00, 2.8D-01, 2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.298503 9 F s 267 0.282907 10 F s
# 242 0.227639 9 F s 271 0.218980 10 F s
# 180 0.212911 7 F s 151 0.198101 6 F s
# 209 0.181416 8 C s 184 0.168585 7 F s
# 155 0.159032 6 F s 122 0.131828 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.289981D+00
# MO Center= 9.3D-01, 5.7D-01, -3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.318434 6 F s 180 0.306583 7 F s
# 155 0.235911 6 F s 184 0.227419 7 F s
# 267 -0.226385 10 F s 238 -0.208206 9 F s
# 271 -0.163697 10 F s 242 -0.151239 9 F s
# 122 0.138767 5 C s 130 0.122549 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.239543D+00
# MO Center= 1.2D+00, 5.2D-01, -1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 -0.309586 7 F s 151 0.289789 6 F s
# 238 0.287669 9 F s 267 -0.275850 10 F s
# 184 -0.226995 7 F s 155 0.211989 6 F s
# 242 0.203139 9 F s 271 -0.194230 10 F s
# 176 0.102770 7 F s 147 -0.096467 6 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.233632D+00
# MO Center= 1.2D+00, 4.3D-01, -1.7D-03, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 0.309953 10 F s 238 -0.299701 9 F s
# 151 0.292080 6 F s 180 -0.274875 7 F s
# 271 0.220747 10 F s 155 0.218121 6 F s
# 242 -0.211006 9 F s 184 -0.202268 7 F s
# 263 -0.102319 10 F s 234 0.098934 9 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.147094D+00
# MO Center= -1.6D+00, -1.4D-01, -2.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.413556 2 O s 93 0.247107 4 O s
# 64 0.227553 3 C s 39 0.225324 2 O s
# 97 0.160189 4 O s 31 -0.136957 2 O s
# 60 -0.096753 3 C s 30 -0.088750 2 O s
# 89 -0.084590 4 O s 68 0.076087 3 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.113465D+00
# MO Center= 1.2D+00, -1.3D+00, 5.9D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.505784 11 O s 300 0.311392 11 O s
# 292 -0.169974 11 O s 209 0.125527 8 C s
# 267 -0.123921 10 F s 238 -0.122284 9 F s
# 291 -0.110204 11 O s 211 -0.096749 8 C py
# 242 -0.087365 9 F s 271 -0.085156 10 F s
#
# Vector 18 Occ=2.000000D+00 E=-1.061745D+00
# MO Center= -1.6D+00, 3.5D-01, 1.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.417855 4 O s 35 -0.319149 2 O s
# 97 0.266599 4 O s 39 -0.196596 2 O s
# 89 -0.143084 4 O s 31 0.105519 2 O s
# 64 0.103251 3 C s 66 0.102072 3 C py
# 88 -0.092946 4 O s 67 0.091809 3 C pz
#
# Vector 19 Occ=2.000000D+00 E=-8.159455D-01
# MO Center= 7.5D-02, 9.5D-04, -1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.349159 5 C s 209 0.228184 8 C s
# 72 0.222437 3 C s 130 -0.196158 5 C s
# 64 0.157222 3 C s 151 -0.142061 6 F s
# 180 -0.132939 7 F s 6 -0.132142 1 C s
# 155 -0.121815 6 F s 184 -0.117156 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.636846D-01
# MO Center= -1.3D+00, -6.2D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.324593 1 C s 209 0.235543 8 C s
# 64 -0.171492 3 C s 36 -0.142909 2 O px
# 2 -0.117231 1 C s 10 0.113926 1 C s
# 32 -0.096287 2 O px 37 -0.096291 2 O py
# 40 -0.095568 2 O px 97 0.088841 4 O s
#
# Vector 21 Occ=2.000000D+00 E=-6.979992D-01
# MO Center= 2.3D-01, -7.7D-02, -3.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.442365 5 C s 209 0.271499 8 C s
# 122 -0.242868 5 C s 217 -0.234231 8 C s
# 6 -0.180582 1 C s 72 -0.136431 3 C s
# 298 0.122477 11 O py 180 0.109548 7 F s
# 239 -0.109970 9 F px 238 -0.107588 9 F s
#
# Vector 22 Occ=2.000000D+00 E=-6.410451D-01
# MO Center= 8.6D-01, -2.8D-01, 1.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 298 0.177666 11 O py 130 0.175196 5 C s
# 211 -0.146810 8 C py 182 0.142854 7 F py
# 239 0.135056 9 F px 294 0.122542 11 O py
# 302 0.117584 11 O py 186 0.114489 7 F py
# 351 -0.110494 15 H s 210 -0.106430 8 C px
#
# Vector 23 Occ=2.000000D+00 E=-6.329471D-01
# MO Center= 5.1D-01, 3.8D-02, 3.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 -0.168194 10 F pz 64 0.158261 3 C s
# 212 0.157017 8 C pz 123 -0.148907 5 C px
# 217 -0.146852 8 C s 130 0.131997 5 C s
# 271 -0.128112 10 F s 274 -0.125853 10 F pz
# 6 0.120679 1 C s 241 0.120686 9 F pz
#
# Vector 24 Occ=2.000000D+00 E=-6.118615D-01
# MO Center= 1.0D+00, 2.7D-02, -1.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.170720 5 C pz 154 -0.168103 6 F pz
# 210 -0.132652 8 C px 211 0.133050 8 C py
# 158 -0.129903 6 F pz 239 0.121348 9 F px
# 270 -0.120955 10 F pz 150 -0.116686 6 F pz
# 121 0.113484 5 C pz 155 0.109991 6 F s
#
# Vector 25 Occ=2.000000D+00 E=-5.984954D-01
# MO Center= -8.5D-02, -9.1D-02, 1.3D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.350769 5 C s 72 -0.301962 3 C s
# 64 0.156373 3 C s 239 -0.149508 9 F px
# 6 0.137581 1 C s 182 0.137221 7 F py
# 73 -0.131206 3 C px 35 -0.130110 2 O s
# 212 -0.118327 8 C pz 243 -0.113451 9 F px
#
# Vector 26 Occ=2.000000D+00 E=-5.823621D-01
# MO Center= 4.6D-01, 1.6D-01, -1.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.177466 6 F pz 270 -0.148480 10 F pz
# 239 0.146338 9 F px 158 0.133276 6 F pz
# 150 0.121981 6 F pz 212 0.110262 8 C pz
# 274 -0.109209 10 F pz 243 0.108565 9 F px
# 125 -0.107815 5 C pz 266 -0.101925 10 F pz
#
# Vector 27 Occ=2.000000D+00 E=-5.732412D-01
# MO Center= -3.9D-01, 3.3D-01, -5.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.225546 7 F py 186 0.170245 7 F py
# 124 -0.156348 5 C py 178 0.155401 7 F py
# 154 0.150263 6 F pz 37 -0.139205 2 O py
# 158 0.113741 6 F pz 65 0.104247 3 C px
# 120 -0.103962 5 C py 150 0.103944 6 F pz
#
# Vector 28 Occ=2.000000D+00 E=-5.153873D-01
# MO Center= -1.9D+00, -3.9D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.180286 2 O pz 42 0.153241 2 O pz
# 37 -0.151116 2 O py 67 0.133797 3 C pz
# 9 0.126078 1 C pz 41 -0.126155 2 O py
# 34 0.122303 2 O pz 8 -0.107165 1 C py
# 331 -0.105317 13 H s 33 -0.102660 2 O py
#
# Vector 29 Occ=2.000000D+00 E=-5.082444D-01
# MO Center= -1.4D+00, 3.0D-01, 2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.232543 4 O s 97 0.229631 4 O s
# 36 0.182905 2 O px 96 0.170770 4 O pz
# 64 -0.162498 3 C s 40 0.152784 2 O px
# 130 0.150221 5 C s 95 0.128738 4 O py
# 32 0.124566 2 O px 92 0.122238 4 O pz
#
# Vector 30 Occ=2.000000D+00 E=-5.005082D-01
# MO Center= 1.0D+00, -3.0D-01, 3.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.193879 9 F py 244 0.165268 9 F py
# 297 -0.163089 11 O px 296 0.156388 11 O s
# 300 0.149118 11 O s 269 0.142168 10 F py
# 236 0.135432 9 F py 268 0.126533 10 F px
# 273 0.122240 10 F py 301 -0.117855 11 O px
#
# Vector 31 Occ=2.000000D+00 E=-4.891401D-01
# MO Center= 9.5D-01, 3.4D-01, -1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.194096 7 F pz 268 0.185881 10 F px
# 241 0.182509 9 F pz 153 -0.174987 6 F py
# 187 0.163991 7 F pz 272 0.159197 10 F px
# 245 0.155322 9 F pz 157 -0.151439 6 F py
# 72 -0.150608 3 C s 217 0.147343 8 C s
#
# Vector 32 Occ=2.000000D+00 E=-4.813158D-01
# MO Center= -6.8D-01, 2.4D-02, -4.1D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.175239 7 F px 185 0.155082 7 F px
# 152 0.146829 6 F px 268 0.139767 10 F px
# 97 -0.138637 4 O s 72 0.137322 3 C s
# 156 0.126510 6 F px 177 0.122611 7 F px
# 272 0.122509 10 F px 321 0.122801 12 H s
#
# Vector 33 Occ=2.000000D+00 E=-4.658558D-01
# MO Center= 1.2D+00, 8.2D-02, 5.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.248798 5 C s 269 0.240247 10 F py
# 240 -0.225934 9 F py 273 0.207541 10 F py
# 244 -0.193013 9 F py 72 -0.176246 3 C s
# 265 0.167998 10 F py 236 -0.157512 9 F py
# 270 -0.136134 10 F pz 181 0.130598 7 F px
#
# Vector 34 Occ=2.000000D+00 E=-4.604043D-01
# MO Center= 6.5D-01, 5.4D-01, -6.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.295802 6 F px 156 0.253498 6 F px
# 181 -0.238233 7 F px 148 0.206788 6 F px
# 185 -0.202726 7 F px 177 -0.166329 7 F px
# 270 -0.109568 10 F pz 183 -0.100025 7 F pz
# 187 -0.086217 7 F pz 268 0.086486 10 F px
#
# Vector 35 Occ=2.000000D+00 E=-4.471312D-01
# MO Center= -1.2D-01, 2.0D-02, -4.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.187095 9 F pz 153 0.181875 6 F py
# 152 0.164986 6 F px 245 0.164826 9 F pz
# 157 0.161573 6 F py 156 0.144404 6 F px
# 126 0.142274 5 C s 237 0.130604 9 F pz
# 8 0.129295 1 C py 96 0.129349 4 O pz
#
# Vector 36 Occ=2.000000D+00 E=-4.388989D-01
# MO Center= 5.8D-01, 2.7D-01, -1.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.225948 7 F pz 153 0.214095 6 F py
# 187 0.202108 7 F pz 157 0.190103 6 F py
# 179 0.157720 7 F pz 241 -0.154227 9 F pz
# 149 0.149636 6 F py 268 0.141134 10 F px
# 245 -0.135691 9 F pz 272 0.125523 10 F px
#
# Vector 37 Occ=2.000000D+00 E=-4.362945D-01
# MO Center= 7.2D-01, 3.5D-01, 2.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.250572 10 F px 272 0.226889 10 F px
# 241 -0.195884 9 F pz 183 -0.186325 7 F pz
# 264 0.175410 10 F px 245 -0.172329 9 F pz
# 187 -0.166441 7 F pz 237 -0.136300 9 F pz
# 181 0.133558 7 F px 179 -0.130597 7 F pz
#
# Vector 38 Occ=2.000000D+00 E=-4.263588D-01
# MO Center= 5.1D-01, -1.4D-01, 1.3D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.195679 7 F pz 187 0.172457 7 F pz
# 297 -0.167088 11 O px 240 -0.155370 9 F py
# 153 0.148551 6 F py 300 0.147388 11 O s
# 244 -0.140977 9 F py 269 -0.139908 10 F py
# 301 -0.140285 11 O px 179 0.136452 7 F pz
#
# Vector 39 Occ=2.000000D+00 E=-4.207762D-01
# MO Center= -7.1D-01, -7.0D-02, 1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.149674 7 F px 130 0.147617 5 C s
# 95 0.146789 4 O py 9 0.141749 1 C pz
# 185 0.129017 7 F px 217 -0.126274 8 C s
# 240 -0.123821 9 F py 341 0.122114 14 H s
# 96 -0.119017 4 O pz 67 -0.117778 3 C pz
#
# Vector 40 Occ=2.000000D+00 E=-4.033557D-01
# MO Center= -1.3D+00, -3.2D-01, -2.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -0.279502 5 C s 72 0.272122 3 C s
# 39 0.150415 2 O s 94 0.143918 4 O px
# 321 -0.142704 12 H s 213 -0.135476 8 C s
# 8 0.132891 1 C py 98 0.113318 4 O px
# 36 0.106608 2 O px 37 -0.104726 2 O py
#
# Vector 41 Occ=2.000000D+00 E=-3.818048D-01
# MO Center= -4.3D-01, 2.8D-02, -2.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.159615 7 F px 185 0.145904 7 F px
# 38 0.140790 2 O pz 36 -0.134024 2 O px
# 39 -0.134652 2 O s 123 -0.129406 5 C px
# 130 -0.127520 5 C s 42 0.124891 2 O pz
# 40 -0.118595 2 O px 177 0.112282 7 F px
#
# Vector 42 Occ=2.000000D+00 E=-3.787735D-01
# MO Center= 1.1D+00, -1.1D+00, 5.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.326114 11 O pz 303 0.297556 11 O pz
# 295 0.223051 11 O pz 297 -0.218040 11 O px
# 301 -0.206665 11 O px 269 0.148585 10 F py
# 293 -0.149246 11 O px 240 -0.143354 9 F py
# 244 -0.132666 9 F py 273 0.133060 10 F py
#
# Vector 43 Occ=2.000000D+00 E=-3.415283D-01
# MO Center= -1.9D+00, -1.8D-01, -1.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.240996 2 O pz 42 0.224539 2 O pz
# 37 -0.207931 2 O py 41 -0.192216 2 O py
# 96 -0.188593 4 O pz 34 0.164602 2 O pz
# 100 -0.160298 4 O pz 33 -0.141759 2 O py
# 95 0.142290 4 O py 92 -0.128690 4 O pz
#
# Vector 44 Occ=2.000000D+00 E=-3.147829D-01
# MO Center= -1.3D+00, 6.8D-01, 3.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.319137 4 O px 98 0.284793 4 O px
# 130 -0.227409 5 C s 90 0.221403 4 O px
# 95 0.193854 4 O py 99 0.178990 4 O py
# 72 0.146896 3 C s 123 0.139677 5 C px
# 91 0.135049 4 O py 37 0.115661 2 O py
#
# Vector 45 Occ=0.000000D+00 E=-4.519085D-02
# MO Center= -1.0D+00, 4.0D-01, -4.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.510164 5 C s 213 -0.426046 8 C s
# 72 -0.410718 3 C s 71 0.357941 3 C pz
# 217 -0.357118 8 C s 70 -0.299006 3 C py
# 67 0.256375 3 C pz 100 -0.221596 4 O pz
# 66 -0.204183 3 C py 73 -0.196815 3 C px
#
# Vector 46 Occ=0.000000D+00 E=-2.201538D-02
# MO Center= 1.3D+00, -2.4D+00, 1.2D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.480124 5 C s 353 -1.443034 15 H s
# 72 -1.285591 3 C s 14 0.949139 1 C s
# 217 0.879514 8 C s 73 -0.764281 3 C px
# 352 -0.605379 15 H s 343 -0.559538 14 H s
# 219 -0.547941 8 C py 323 -0.405522 12 H s
#
# Vector 47 Occ=0.000000D+00 E=-9.032063D-03
# MO Center= -3.4D+00, -1.4D+00, -2.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.988850 1 C s 130 2.016892 5 C s
# 72 -1.513646 3 C s 333 -1.400017 13 H s
# 323 -1.339067 12 H s 343 -1.304962 14 H s
# 217 -0.930583 8 C s 10 0.905479 1 C s
# 43 -0.737334 2 O s 73 -0.725606 3 C px
#
# Vector 48 Occ=0.000000D+00 E= 2.045439D-02
# MO Center= -2.4D+00, -8.3D-01, -7.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.130130 5 C s 217 -5.065435 8 C s
# 14 -2.510506 1 C s 133 1.713132 5 C pz
# 15 -1.549060 1 C px 343 1.183977 14 H s
# 72 1.070596 3 C s 218 0.947101 8 C px
# 323 -0.902957 12 H s 220 0.804325 8 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.417514D-02
# MO Center= -2.6D+00, -1.0D+00, -5.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 3.759370 12 H s 333 -1.780129 13 H s
# 217 -1.626697 8 C s 343 -1.439814 14 H s
# 16 1.289799 1 C py 73 1.117798 3 C px
# 72 1.109171 3 C s 17 1.099199 1 C pz
# 130 -0.931132 5 C s 75 -0.699195 3 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.002551D-02
# MO Center= -3.1D+00, -9.1D-01, 5.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 343 3.007083 14 H s 333 -2.698956 13 H s
# 217 2.040342 8 C s 72 -1.871697 3 C s
# 218 -1.118203 8 C px 17 -0.739460 1 C pz
# 73 -0.647724 3 C px 130 -0.627324 5 C s
# 74 0.619217 3 C py 14 0.611567 1 C s
#
# Vector 51 Occ=0.000000D+00 E= 3.780261D-02
# MO Center= 5.6D-01, 5.1D-01, 1.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.172671 3 C s 323 1.943637 12 H s
# 130 -1.925341 5 C s 333 -1.867979 13 H s
# 14 1.195135 1 C s 131 1.169648 5 C px
# 73 1.139933 3 C px 126 1.029339 5 C s
# 213 0.983277 8 C s 16 0.933921 1 C py
#
# Vector 52 Occ=0.000000D+00 E= 4.932232D-02
# MO Center= 5.2D-01, -1.7D-01, -5.0D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.347248 5 C s 72 -4.742628 3 C s
# 73 -2.333623 3 C px 217 -1.773781 8 C s
# 133 1.551937 5 C pz 343 -1.537625 14 H s
# 126 -1.313082 5 C s 131 -1.115191 5 C px
# 220 1.092020 8 C pz 159 0.839966 6 F s
#
# Vector 53 Occ=0.000000D+00 E= 6.402426D-02
# MO Center= 9.2D-01, -4.4D-01, 3.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -10.083563 8 C s 130 9.687514 5 C s
# 218 3.734291 8 C px 220 3.210161 8 C pz
# 72 2.973878 3 C s 132 -2.475775 5 C py
# 133 2.142550 5 C pz 14 -1.981861 1 C s
# 219 -1.917492 8 C py 131 1.877839 5 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.235170D-02
# MO Center= 3.6D-01, -3.1D-01, -6.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.503557 5 C s 217 -3.053740 8 C s
# 133 2.375344 5 C pz 72 -2.257940 3 C s
# 333 2.143950 13 H s 218 1.914958 8 C px
# 220 -1.695152 8 C pz 132 -1.447659 5 C py
# 343 -1.333212 14 H s 131 -1.197446 5 C px
#
# Vector 55 Occ=0.000000D+00 E= 8.249966D-02
# MO Center= -1.3D+00, -8.6D-01, -5.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.768450 5 C s 73 -4.076789 3 C px
# 14 -2.698686 1 C s 219 -2.433088 8 C py
# 343 -2.332105 14 H s 133 2.279460 5 C pz
# 16 -2.201711 1 C py 217 -1.913751 8 C s
# 17 1.662774 1 C pz 353 -1.636108 15 H s
#
# Vector 56 Occ=0.000000D+00 E= 8.583166D-02
# MO Center= -1.7D+00, 8.9D-02, 7.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.732332 5 C s 72 -8.436455 3 C s
# 131 -3.289048 5 C px 333 -3.247869 13 H s
# 73 -3.204016 3 C px 101 -2.641835 4 O s
# 323 2.649916 12 H s 75 2.616931 3 C pz
# 217 -2.329194 8 C s 16 2.235033 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 8.729650D-02
# MO Center= -4.8D-01, -6.9D-02, 1.6D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 132 -3.070989 5 C py 74 2.939591 3 C py
# 73 2.589546 3 C px 333 2.272853 13 H s
# 343 -2.275133 14 H s 17 1.921362 1 C pz
# 43 1.731625 2 O s 133 -1.646284 5 C pz
# 218 -1.637306 8 C px 131 1.500677 5 C px
#
# Vector 58 Occ=0.000000D+00 E= 9.316259D-02
# MO Center= 5.3D-01, -1.6D+00, 4.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.152167 8 C s 14 4.348527 1 C s
# 130 4.079504 5 C s 304 -3.433061 11 O s
# 72 -3.402251 3 C s 353 -3.178909 15 H s
# 219 -3.069511 8 C py 213 2.329851 8 C s
# 73 -2.220638 3 C px 323 -1.770230 12 H s
#
# Vector 59 Occ=0.000000D+00 E= 1.000617D-01
# MO Center= -2.3D-01, -4.7D-01, 1.9D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.578762 5 C s 217 -7.772191 8 C s
# 72 -7.164052 3 C s 132 -3.761823 5 C py
# 74 2.648283 3 C py 304 2.266354 11 O s
# 220 2.253642 8 C pz 213 -2.119907 8 C s
# 218 2.124270 8 C px 15 1.384328 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 1.090087D-01
# MO Center= -1.9D+00, -7.3D-01, -6.7D-02, r^2= 2.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.884502 5 C s 14 8.417043 1 C s
# 72 -5.971779 3 C s 73 -4.642730 3 C px
# 131 -4.087529 5 C px 343 -3.088689 14 H s
# 323 -3.003369 12 H s 333 -2.817368 13 H s
# 219 2.388708 8 C py 43 -2.132031 2 O s
#
# Vector 61 Occ=0.000000D+00 E= 1.104458D-01
# MO Center= 5.0D-01, 4.0D-01, 8.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.313387 3 C s 130 -10.345618 5 C s
# 131 3.995135 5 C px 133 -2.671324 5 C pz
# 343 -2.635196 14 H s 219 -2.243869 8 C py
# 323 2.144270 12 H s 17 1.614328 1 C pz
# 188 1.600930 7 F s 73 1.580443 3 C px
#
# Vector 62 Occ=0.000000D+00 E= 1.138684D-01
# MO Center= -1.6D+00, -2.2D-01, -3.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.934804 1 C s 217 -4.760358 8 C s
# 343 -2.934082 14 H s 131 2.026766 5 C px
# 43 -1.991624 2 O s 333 -1.988017 13 H s
# 16 1.862391 1 C py 133 -1.814905 5 C pz
# 304 1.607619 11 O s 68 1.560687 3 C s
#
# Vector 63 Occ=0.000000D+00 E= 1.222268D-01
# MO Center= 1.0D-01, 1.8D-01, -6.2D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 28.627303 5 C s 217 -15.307804 8 C s
# 72 -13.596569 3 C s 133 5.982590 5 C pz
# 219 -3.528214 8 C py 14 3.233942 1 C s
# 220 2.850124 8 C pz 132 -2.783714 5 C py
# 188 -2.163233 7 F s 218 2.073401 8 C px
#
# Vector 64 Occ=0.000000D+00 E= 1.290990D-01
# MO Center= -2.2D+00, -4.1D-01, -1.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.909336 5 C s 217 -7.942514 8 C s
# 323 -6.780942 12 H s 72 -6.482176 3 C s
# 16 -3.989577 1 C py 17 -3.839539 1 C pz
# 74 2.989499 3 C py 343 2.991888 14 H s
# 75 2.866088 3 C pz 333 2.760061 13 H s
#
# Vector 65 Occ=0.000000D+00 E= 1.388324D-01
# MO Center= -1.6D+00, -9.4D-01, -4.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 25.667047 5 C s 217 -20.209596 8 C s
# 14 -5.284363 1 C s 133 3.957289 5 C pz
# 218 3.831480 8 C px 74 -3.140269 3 C py
# 16 -2.957137 1 C py 15 -2.927256 1 C px
# 73 -2.919200 3 C px 323 -2.634263 12 H s
#
# Vector 66 Occ=0.000000D+00 E= 1.391519D-01
# MO Center= -1.0D+00, 1.1D-01, -4.6D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.321334 3 C s 131 8.598965 5 C px
# 217 -4.634026 8 C s 75 -3.959599 3 C pz
# 333 -3.835166 13 H s 130 -3.364921 5 C s
# 343 3.097299 14 H s 132 -2.596057 5 C py
# 74 2.440819 3 C py 133 2.173330 5 C pz
#
# Vector 67 Occ=0.000000D+00 E= 1.516616D-01
# MO Center= -1.7D+00, -5.8D-01, -4.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.803171 3 C s 217 -19.981964 8 C s
# 73 15.451978 3 C px 130 -14.167757 5 C s
# 131 12.241736 5 C px 14 6.645472 1 C s
# 74 4.679139 3 C py 323 4.022267 12 H s
# 220 3.358594 8 C pz 218 3.334752 8 C px
#
# Vector 68 Occ=0.000000D+00 E= 1.600987D-01
# MO Center= -4.4D-01, 1.3D-01, -3.4D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -20.220007 8 C s 130 19.180968 5 C s
# 14 -9.224520 1 C s 72 8.287525 3 C s
# 132 -4.660453 5 C py 218 3.883683 8 C px
# 73 -3.389227 3 C px 16 -3.343410 1 C py
# 133 3.264069 5 C pz 131 2.943128 5 C px
#
# Vector 69 Occ=0.000000D+00 E= 1.684293D-01
# MO Center= -1.1D+00, -6.1D-01, 3.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.548152 3 C s 217 -17.206207 8 C s
# 73 7.373300 3 C px 131 6.251989 5 C px
# 218 4.212120 8 C px 219 -3.034483 8 C py
# 220 2.870472 8 C pz 343 2.656916 14 H s
# 68 2.438868 3 C s 333 -2.359561 13 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.699175D-01
# MO Center= -4.6D-01, -3.0D-01, 3.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 26.611773 5 C s 72 -20.843282 3 C s
# 73 -11.844505 3 C px 14 -7.349172 1 C s
# 131 -7.307879 5 C px 74 -4.583610 3 C py
# 217 3.555511 8 C s 133 3.417047 5 C pz
# 343 2.318962 14 H s 352 -1.736361 15 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.791036D-01
# MO Center= -7.4D-01, -2.4D-01, -7.3D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.745002 3 C s 217 -13.865597 8 C s
# 131 12.065465 5 C px 130 -9.556463 5 C s
# 73 8.897315 3 C px 75 -5.010784 3 C pz
# 219 -4.559728 8 C py 133 3.307025 5 C pz
# 220 3.263748 8 C pz 43 -2.728245 2 O s
#
# Vector 72 Occ=0.000000D+00 E= 1.824843D-01
# MO Center= -1.1D+00, -3.5D-01, 1.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 55.207175 5 C s 73 -22.136717 3 C px
# 72 -21.010741 3 C s 217 -16.324831 8 C s
# 14 -13.045860 1 C s 133 7.400860 5 C pz
# 74 -6.927356 3 C py 16 -4.141670 1 C py
# 131 -4.134689 5 C px 15 -4.098962 1 C px
#
# Vector 73 Occ=0.000000D+00 E= 1.985441D-01
# MO Center= 1.1D-01, -6.7D-01, 2.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.449531 3 C s 130 -5.266740 5 C s
# 14 -5.116383 1 C s 213 -3.749072 8 C s
# 74 -2.756484 3 C py 43 -2.280197 2 O s
# 306 2.116219 11 O py 126 1.958718 5 C s
# 132 1.790945 5 C py 220 -1.746576 8 C pz
#
# Vector 74 Occ=0.000000D+00 E= 2.093565D-01
# MO Center= 2.4D-01, 7.0D-02, 1.6D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.812058 8 C s 72 -8.222019 3 C s
# 131 -3.972507 5 C px 213 -3.679867 8 C s
# 218 -2.479604 8 C px 126 2.239351 5 C s
# 219 2.242472 8 C py 220 -2.137903 8 C pz
# 68 -2.004499 3 C s 73 -1.465646 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 2.119943D-01
# MO Center= -8.0D-01, -1.4D-01, -1.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.871473 3 C s 217 -10.616617 8 C s
# 73 10.097967 3 C px 68 -6.477836 3 C s
# 130 -6.174174 5 C s 10 -4.143116 1 C s
# 131 3.984952 5 C px 132 -3.200352 5 C py
# 74 2.977822 3 C py 218 2.948525 8 C px
#
# Vector 76 Occ=0.000000D+00 E= 2.276942D-01
# MO Center= -6.3D-01, -2.8D-01, 1.2D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -11.218523 8 C s 130 10.345889 5 C s
# 72 -3.579300 3 C s 14 -2.821017 1 C s
# 101 2.661204 4 O s 10 -2.547476 1 C s
# 220 2.505082 8 C pz 131 2.444577 5 C px
# 43 2.253518 2 O s 126 -2.237021 5 C s
#
# Vector 77 Occ=0.000000D+00 E= 2.354392D-01
# MO Center= 7.5D-01, 1.2D-01, 1.7D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 53.133825 5 C s 72 -33.214817 3 C s
# 217 -15.133304 8 C s 73 -12.201542 3 C px
# 131 -7.429612 5 C px 133 6.888175 5 C pz
# 14 -3.968696 1 C s 132 -3.674063 5 C py
# 68 -2.959450 3 C s 218 2.647645 8 C px
#
# Vector 78 Occ=0.000000D+00 E= 2.419525D-01
# MO Center= -3.8D-01, -5.2D-01, 5.7D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.961145 3 C s 14 -12.212557 1 C s
# 217 -7.229364 8 C s 10 -3.106303 1 C s
# 213 2.963057 8 C s 131 2.928082 5 C px
# 332 2.579359 13 H s 74 -2.254892 3 C py
# 15 -2.157420 1 C px 43 -2.007656 2 O s
#
# Vector 79 Occ=0.000000D+00 E= 2.467167D-01
# MO Center= -6.1D-01, 8.2D-03, -3.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.904364 8 C s 130 -8.762800 5 C s
# 14 -5.270899 1 C s 131 -5.296555 5 C px
# 72 -4.720769 3 C s 133 -4.008224 5 C pz
# 219 3.986506 8 C py 220 -3.093736 8 C pz
# 73 -2.702486 3 C px 75 2.684958 3 C pz
#
# Vector 80 Occ=0.000000D+00 E= 2.621266D-01
# MO Center= 5.0D-01, 4.8D-01, -6.2D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.673551 5 C s 126 7.941401 5 C s
# 72 -7.484118 3 C s 73 -6.455845 3 C px
# 14 -5.107529 1 C s 217 5.088160 8 C s
# 188 -3.155291 7 F s 159 -2.795337 6 F s
# 131 -2.751956 5 C px 16 -2.476671 1 C py
#
# Vector 81 Occ=0.000000D+00 E= 2.743237D-01
# MO Center= -5.0D-01, -8.3D-02, -3.3D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.935918 8 C s 14 -9.938766 1 C s
# 72 -9.923484 3 C s 131 -5.552016 5 C px
# 73 -5.518559 3 C px 68 5.029075 3 C s
# 10 -4.111705 1 C s 126 -3.511369 5 C s
# 213 -3.016757 8 C s 218 -2.419534 8 C px
#
# Vector 82 Occ=0.000000D+00 E= 2.793637D-01
# MO Center= -1.8D-01, -6.0D-01, 2.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.147789 5 C s 14 -12.799579 1 C s
# 213 6.554835 8 C s 72 -5.917234 3 C s
# 217 -5.427292 8 C s 10 -5.033634 1 C s
# 73 -4.470018 3 C px 133 3.785497 5 C pz
# 43 3.734699 2 O s 74 -3.431879 3 C py
#
# Vector 83 Occ=0.000000D+00 E= 2.814429D-01
# MO Center= 2.4D-02, 1.7D-03, -5.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.215106 5 C s 217 -10.072272 8 C s
# 72 -9.614216 3 C s 43 -5.564014 2 O s
# 133 4.578565 5 C pz 126 -4.487689 5 C s
# 213 3.925182 8 C s 10 3.823521 1 C s
# 73 -3.575310 3 C px 131 -3.065697 5 C px
#
# Vector 84 Occ=0.000000D+00 E= 2.862350D-01
# MO Center= 9.0D-01, 1.1D-02, 6.0D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.529190 3 C s 130 -21.519116 5 C s
# 73 9.826587 3 C px 131 9.050544 5 C px
# 217 -6.132295 8 C s 43 -3.849855 2 O s
# 126 3.782245 5 C s 213 -3.523874 8 C s
# 75 -2.716877 3 C pz 352 -2.336367 15 H s
#
# Vector 85 Occ=0.000000D+00 E= 2.947213D-01
# MO Center= -2.5D-01, -5.8D-03, 6.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 31.267289 5 C s 72 -26.020921 3 C s
# 73 -13.861664 3 C px 213 5.653463 8 C s
# 304 -4.947874 11 O s 131 -4.817660 5 C px
# 133 3.632843 5 C pz 101 3.249055 4 O s
# 219 -3.048572 8 C py 305 -2.320807 11 O px
#
# Vector 86 Occ=0.000000D+00 E= 3.012394D-01
# MO Center= -1.1D+00, 2.5D-01, 6.4D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.349209 3 C s 130 -12.526017 5 C s
# 73 10.875801 3 C px 217 -7.274043 8 C s
# 131 6.289725 5 C px 10 -4.255136 1 C s
# 75 -4.031016 3 C pz 14 -3.535652 1 C s
# 74 3.457614 3 C py 101 -3.376372 4 O s
#
# Vector 87 Occ=0.000000D+00 E= 3.089847D-01
# MO Center= -9.6D-01, 6.0D-01, 3.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.227784 3 C s 217 -12.113895 8 C s
# 101 -5.924643 4 O s 213 -4.276644 8 C s
# 131 3.366635 5 C px 130 3.109428 5 C s
# 246 2.878165 9 F s 304 2.778721 11 O s
# 218 2.671664 8 C px 132 -2.058733 5 C py
#
# Vector 88 Occ=0.000000D+00 E= 3.173158D-01
# MO Center= -9.4D-01, 1.5D-01, -1.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.969726 3 C s 14 -10.650095 1 C s
# 217 -7.950533 8 C s 43 -5.988705 2 O s
# 75 -5.766766 3 C pz 131 5.600517 5 C px
# 74 -3.990245 3 C py 68 3.651142 3 C s
# 130 -3.652360 5 C s 133 3.411541 5 C pz
#
# Vector 89 Occ=0.000000D+00 E= 3.208993D-01
# MO Center= 1.1D+00, -2.3D-01, 2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.202621 3 C s 130 -6.033216 5 C s
# 304 -5.811012 11 O s 73 4.335339 3 C px
# 220 -2.771181 8 C pz 217 2.376103 8 C s
# 68 -2.071600 3 C s 14 1.957943 1 C s
# 352 1.797028 15 H s 44 -1.238316 2 O px
#
# Vector 90 Occ=0.000000D+00 E= 3.324977D-01
# MO Center= 1.4D-01, -3.0D-01, -1.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.055512 5 C s 72 -6.504932 3 C s
# 73 -3.605985 3 C px 101 -3.614055 4 O s
# 132 -2.835945 5 C py 246 -2.365385 9 F s
# 217 -2.257044 8 C s 10 -2.133299 1 C s
# 213 2.086953 8 C s 333 -2.070850 13 H s
#
# Vector 91 Occ=0.000000D+00 E= 3.336694D-01
# MO Center= 1.5D-01, 3.3D-02, -4.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.190039 5 C s 72 -13.962014 3 C s
# 14 6.310045 1 C s 131 -5.081016 5 C px
# 73 -5.038877 3 C px 132 -3.504571 5 C py
# 332 -2.205488 13 H s 220 1.963029 8 C pz
# 305 1.957830 11 O px 43 -1.932248 2 O s
#
# Vector 92 Occ=0.000000D+00 E= 3.397098D-01
# MO Center= 2.0D+00, -2.3D-01, 6.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 8.549043 11 O s 130 6.227025 5 C s
# 217 -5.826740 8 C s 213 -4.571486 8 C s
# 218 4.553442 8 C px 352 -2.756372 15 H s
# 43 -2.467163 2 O s 219 2.350730 8 C py
# 73 -2.243296 3 C px 246 -2.158796 9 F s
#
# Vector 93 Occ=0.000000D+00 E= 3.498312D-01
# MO Center= -2.4D-01, 5.4D-03, -6.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.639582 8 C s 130 -6.439739 5 C s
# 73 -5.098633 3 C px 133 -4.279961 5 C pz
# 72 -3.686593 3 C s 132 3.582551 5 C py
# 74 -3.162044 3 C py 304 -2.891117 11 O s
# 126 -2.544027 5 C s 44 2.281787 2 O px
#
# Vector 94 Occ=0.000000D+00 E= 3.545582D-01
# MO Center= 6.0D-01, 5.7D-01, -1.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.262434 3 C s 217 -8.968507 8 C s
# 73 4.622887 3 C px 43 -4.415463 2 O s
# 131 4.214335 5 C px 75 -3.758554 3 C pz
# 132 -3.189471 5 C py 126 2.431885 5 C s
# 275 -2.327025 10 F s 133 2.186801 5 C pz
#
# Vector 95 Occ=0.000000D+00 E= 3.596411D-01
# MO Center= -2.6D-01, 2.6D-01, -5.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.753939 5 C s 217 -8.962610 8 C s
# 73 -4.975302 3 C px 43 -4.339383 2 O s
# 133 4.251291 5 C pz 131 3.479309 5 C px
# 44 3.444015 2 O px 10 3.175514 1 C s
# 213 2.416983 8 C s 352 -2.329276 15 H s
#
# Vector 96 Occ=0.000000D+00 E= 3.660560D-01
# MO Center= 7.2D-01, 1.8D-01, 5.5D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.822274 3 C s 304 -6.155786 11 O s
# 126 -5.011855 5 C s 131 4.782807 5 C px
# 73 3.603346 3 C px 68 3.379188 3 C s
# 44 -2.846361 2 O px 246 -2.649267 9 F s
# 275 -2.434774 10 F s 132 -2.373679 5 C py
#
# Vector 97 Occ=0.000000D+00 E= 3.700073D-01
# MO Center= -5.2D-02, 6.3D-01, 5.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.148595 5 C s 217 -11.523015 8 C s
# 73 -10.616072 3 C px 14 -8.625220 1 C s
# 74 -5.462867 3 C py 304 3.622794 11 O s
# 132 -2.907725 5 C py 219 2.873398 8 C py
# 15 -2.573654 1 C px 43 -2.480359 2 O s
#
# Vector 98 Occ=0.000000D+00 E= 3.836481D-01
# MO Center= 5.7D-01, -2.9D-02, -2.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 27.712864 8 C s 304 -11.361538 11 O s
# 130 -11.171483 5 C s 131 -7.976447 5 C px
# 132 7.771180 5 C py 74 -7.222310 3 C py
# 73 -7.062663 3 C px 72 -6.893006 3 C s
# 352 5.531049 15 H s 220 -5.384589 8 C pz
#
# Vector 99 Occ=0.000000D+00 E= 3.882103D-01
# MO Center= 5.0D-01, 4.4D-01, -4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 25.008653 5 C s 217 -15.198507 8 C s
# 133 6.261565 5 C pz 72 -5.967201 3 C s
# 73 -5.947859 3 C px 126 -5.610966 5 C s
# 304 4.423693 11 O s 219 -4.128587 8 C py
# 131 3.564605 5 C px 213 3.399310 8 C s
#
# Vector 100 Occ=0.000000D+00 E= 4.060851D-01
# MO Center= 2.8D-01, 5.7D-01, -3.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 50.968597 5 C s 217 -28.726185 8 C s
# 72 -13.686893 3 C s 218 6.440169 8 C px
# 131 -6.162049 5 C px 73 -5.794421 3 C px
# 133 5.367572 5 C pz 43 -4.537892 2 O s
# 74 -4.437201 3 C py 188 -3.773370 7 F s
#
# Vector 101 Occ=0.000000D+00 E= 4.138352D-01
# MO Center= -2.2D+00, -1.1D+00, -3.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.428372 5 C s 217 -7.126705 8 C s
# 304 4.112429 11 O s 73 -2.711137 3 C px
# 43 -2.536008 2 O s 159 -2.060166 6 F s
# 342 -2.015788 14 H s 352 -1.899851 15 H s
# 275 -1.797101 10 F s 218 1.782076 8 C px
#
# Vector 102 Occ=0.000000D+00 E= 4.217820D-01
# MO Center= 5.6D-01, 3.6D-01, -5.6D-03, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 31.979076 3 C s 130 -19.351159 5 C s
# 217 -12.053559 8 C s 131 9.079727 5 C px
# 73 7.539688 3 C px 304 6.461578 11 O s
# 43 -4.994386 2 O s 14 -3.161249 1 C s
# 75 -3.134089 3 C pz 219 -3.067246 8 C py
#
# Vector 103 Occ=0.000000D+00 E= 4.318589D-01
# MO Center= 3.2D-01, 4.0D-01, 4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.542480 5 C s 126 6.682572 5 C s
# 217 -4.922295 8 C s 188 -2.840001 7 F s
# 213 -2.703576 8 C s 72 -2.503750 3 C s
# 246 -2.484874 9 F s 43 -2.458365 2 O s
# 275 2.098084 10 F s 44 -2.024067 2 O px
#
# Vector 104 Occ=0.000000D+00 E= 4.370395D-01
# MO Center= -7.2D-02, 1.2D-01, 3.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 31.436865 3 C s 217 -17.916243 8 C s
# 130 -14.704417 5 C s 73 13.521965 3 C px
# 131 10.802220 5 C px 275 6.049050 10 F s
# 68 5.602613 3 C s 43 -4.880178 2 O s
# 304 -4.213422 11 O s 352 4.074698 15 H s
#
# Vector 105 Occ=0.000000D+00 E= 4.546506D-01
# MO Center= -4.2D-02, -4.4D-01, -8.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.680286 5 C s 72 -14.596850 3 C s
# 217 -6.234350 8 C s 352 -5.796903 15 H s
# 44 5.245826 2 O px 126 5.231923 5 C s
# 73 -4.736119 3 C px 131 -4.505433 5 C px
# 305 4.471432 11 O px 304 4.443095 11 O s
#
# Vector 106 Occ=0.000000D+00 E= 4.585975D-01
# MO Center= -5.7D-01, 2.8D-01, -3.2D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.687387 3 C s 130 -14.728158 5 C s
# 101 -6.514608 4 O s 159 -5.589892 6 F s
# 73 5.518599 3 C px 188 5.398911 7 F s
# 68 4.982852 3 C s 10 4.569656 1 C s
# 126 3.226264 5 C s 44 3.126050 2 O px
#
# Vector 107 Occ=0.000000D+00 E= 4.683654D-01
# MO Center= 7.7D-01, 3.6D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 48.575536 5 C s 72 -30.457338 3 C s
# 73 -16.477722 3 C px 217 -7.591143 8 C s
# 133 6.379178 5 C pz 14 -5.925522 1 C s
# 126 5.811908 5 C s 131 -5.736838 5 C px
# 213 -5.712599 8 C s 246 4.775516 9 F s
#
# Vector 108 Occ=0.000000D+00 E= 4.838226D-01
# MO Center= -7.6D-02, -9.6D-01, 4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.862228 5 C s 352 -6.788618 15 H s
# 68 -5.480679 3 C s 73 4.758979 3 C px
# 217 -4.445094 8 C s 101 3.362681 4 O s
# 43 2.999377 2 O s 215 -2.763000 8 C py
# 127 2.630976 5 C px 304 2.613909 11 O s
#
# Vector 109 Occ=0.000000D+00 E= 4.902523D-01
# MO Center= -1.3D+00, -2.6D-01, 1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.270138 5 C s 217 -8.211311 8 C s
# 73 -7.943048 3 C px 126 5.630116 5 C s
# 213 -5.526297 8 C s 101 -4.885836 4 O s
# 14 -3.465232 1 C s 275 3.245457 10 F s
# 10 3.024414 1 C s 322 -2.973786 12 H s
#
# Vector 110 Occ=0.000000D+00 E= 5.077998D-01
# MO Center= -3.8D-01, -4.9D-01, 3.5D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.638192 3 C s 130 6.862454 5 C s
# 213 5.341682 8 C s 43 -4.992920 2 O s
# 217 -4.273358 8 C s 219 -3.098482 8 C py
# 101 -3.027169 4 O s 352 -2.769791 15 H s
# 72 2.308293 3 C s 131 2.317145 5 C px
#
# Vector 111 Occ=0.000000D+00 E= 5.178906D-01
# MO Center= -2.1D+00, -2.5D-01, 1.4D-02, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.369575 5 C s 72 -15.595601 3 C s
# 73 -11.815440 3 C px 14 -9.619541 1 C s
# 68 8.053807 3 C s 131 -5.167481 5 C px
# 126 -5.122628 5 C s 74 -4.640578 3 C py
# 16 -3.345632 1 C py 213 3.155824 8 C s
#
# Vector 112 Occ=0.000000D+00 E= 5.286736D-01
# MO Center= -2.7D+00, -1.1D+00, -1.3D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.459043 1 C s 130 6.768205 5 C s
# 217 -6.019713 8 C s 126 3.765458 5 C s
# 6 -3.435936 1 C s 14 -2.694100 1 C s
# 39 2.587636 2 O s 43 -2.414688 2 O s
# 24 -2.227193 1 C dxx 342 -2.216268 14 H s
#
# Vector 113 Occ=0.000000D+00 E= 5.318155D-01
# MO Center= -2.3D+00, -3.7D-01, -4.0D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 17.312829 5 C s 72 -7.509013 3 C s
# 73 -6.804002 3 C px 68 6.320983 3 C s
# 10 -6.152166 1 C s 14 -5.663418 1 C s
# 217 -3.990464 8 C s 213 3.243188 8 C s
# 352 -3.052032 15 H s 332 2.848856 13 H s
#
# Vector 114 Occ=0.000000D+00 E= 5.519567D-01
# MO Center= -2.1D+00, -6.7D-01, 1.1D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.143493 5 C s 10 -10.801296 1 C s
# 14 -7.752268 1 C s 72 -5.928040 3 C s
# 217 -4.291108 8 C s 213 4.150844 8 C s
# 342 4.146067 14 H s 6 3.036897 1 C s
# 44 -2.984121 2 O px 332 2.700755 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 5.640306D-01
# MO Center= -5.8D-01, -5.2D-01, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.550046 1 C s 126 -7.770280 5 C s
# 14 4.903698 1 C s 213 -4.006872 8 C s
# 217 -3.839434 8 C s 43 -3.375900 2 O s
# 342 -2.382692 14 H s 6 -2.365311 1 C s
# 131 2.227239 5 C px 214 -2.092167 8 C px
#
# Vector 116 Occ=0.000000D+00 E= 5.809235D-01
# MO Center= -2.4D-01, -7.0D-01, 3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.284829 5 C s 217 -15.080409 8 C s
# 68 -10.154971 3 C s 213 -8.411145 8 C s
# 10 -6.046331 1 C s 14 -5.381278 1 C s
# 43 4.225546 2 O s 133 3.535920 5 C pz
# 127 -3.474786 5 C px 275 3.363675 10 F s
#
# Vector 117 Occ=0.000000D+00 E= 5.918884D-01
# MO Center= -1.5D+00, -5.1D-01, -1.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.677243 1 C s 10 6.413752 1 C s
# 217 -5.755284 8 C s 213 -5.697144 8 C s
# 130 5.522645 5 C s 332 -3.390306 13 H s
# 352 -3.336971 15 H s 126 3.062849 5 C s
# 304 2.919400 11 O s 305 2.564296 11 O px
#
# Vector 118 Occ=0.000000D+00 E= 5.966468D-01
# MO Center= -1.5D+00, -3.9D-01, -2.2D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.590256 3 C s 14 -11.448107 1 C s
# 10 -10.517258 1 C s 130 -6.825527 5 C s
# 73 5.350039 3 C px 217 -5.051178 8 C s
# 131 4.767651 5 C px 44 -4.475340 2 O px
# 43 3.382509 2 O s 342 3.060562 14 H s
#
# Vector 119 Occ=0.000000D+00 E= 6.299392D-01
# MO Center= -1.0D+00, -3.4D-01, -1.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.017421 5 C s 213 -13.006182 8 C s
# 72 -10.530670 3 C s 68 -5.620006 3 C s
# 10 5.102922 1 C s 69 4.975144 3 C px
# 127 4.739479 5 C px 217 -4.437110 8 C s
# 159 -3.356273 6 F s 43 3.217532 2 O s
#
# Vector 120 Occ=0.000000D+00 E= 6.585290D-01
# MO Center= 2.8D-01, -5.4D-01, -2.1D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.289938 5 C s 217 -8.307916 8 C s
# 68 -5.545394 3 C s 126 5.184177 5 C s
# 72 -4.836235 3 C s 213 3.777862 8 C s
# 128 -3.451553 5 C py 73 -3.244734 3 C px
# 127 -3.221890 5 C px 133 3.018994 5 C pz
#
# Vector 121 Occ=0.000000D+00 E= 6.604455D-01
# MO Center= -9.6D-03, 2.4D-01, 8.9D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 17.045752 3 C s 126 -13.595328 5 C s
# 213 12.709150 8 C s 14 -4.515937 1 C s
# 217 4.143099 8 C s 72 4.096133 3 C s
# 130 -3.932995 5 C s 73 -3.904319 3 C px
# 127 3.760503 5 C px 129 -3.458545 5 C pz
#
# Vector 122 Occ=0.000000D+00 E= 6.713941D-01
# MO Center= -1.1D-01, 3.3D-01, -1.7D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 23.906098 5 C s 72 15.520631 3 C s
# 213 -12.228980 8 C s 130 -10.816648 5 C s
# 68 8.851689 3 C s 101 -6.660506 4 O s
# 122 -5.988170 5 C s 73 5.586643 3 C px
# 159 -5.320724 6 F s 131 3.805620 5 C px
#
# Vector 123 Occ=0.000000D+00 E= 6.738770D-01
# MO Center= 3.4D-01, 6.1D-01, -4.2D-02, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 22.963995 8 C s 130 22.383703 5 C s
# 72 -18.853267 3 C s 68 -18.746239 3 C s
# 126 14.879584 5 C s 73 -6.861757 3 C px
# 101 6.128660 4 O s 209 -6.104600 8 C s
# 188 -6.024162 7 F s 159 -5.498621 6 F s
#
# Vector 124 Occ=0.000000D+00 E= 6.888267D-01
# MO Center= -2.1D-01, -1.6D-02, -5.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.602102 5 C s 213 -24.121425 8 C s
# 130 -10.435029 5 C s 72 8.869580 3 C s
# 304 6.797769 11 O s 209 6.091690 8 C s
# 122 -5.987308 5 C s 43 -5.099226 2 O s
# 188 -4.430850 7 F s 70 -3.922069 3 C py
#
# Vector 125 Occ=0.000000D+00 E= 7.067957D-01
# MO Center= -2.0D-01, -5.3D-04, -1.4D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.923879 5 C s 213 -8.655134 8 C s
# 68 8.125058 3 C s 10 -5.791517 1 C s
# 72 -5.624551 3 C s 44 -4.927677 2 O px
# 304 4.827301 11 O s 73 -4.726032 3 C px
# 217 -4.656030 8 C s 159 4.130741 6 F s
#
# Vector 126 Occ=0.000000D+00 E= 7.274672D-01
# MO Center= 5.1D-02, -7.1D-02, 1.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 11.255960 8 C s 68 -9.156338 3 C s
# 130 8.689861 5 C s 10 7.785331 1 C s
# 275 -6.542316 10 F s 217 -5.713963 8 C s
# 215 4.573482 8 C py 126 4.461587 5 C s
# 127 -4.301200 5 C px 216 4.254950 8 C pz
#
# Vector 127 Occ=0.000000D+00 E= 7.508735D-01
# MO Center= -6.4D-01, -3.4D-01, -4.7D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.428163 5 C s 130 -17.025132 5 C s
# 10 -9.648246 1 C s 213 -9.535003 8 C s
# 68 -8.035344 3 C s 217 7.755252 8 C s
# 43 5.972326 2 O s 72 4.664528 3 C s
# 246 4.471410 9 F s 122 -4.327797 5 C s
#
# Vector 128 Occ=0.000000D+00 E= 7.568248D-01
# MO Center= -1.6D+00, -7.1D-01, -4.3D-03, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -16.121901 2 O s 10 15.720024 1 C s
# 68 10.261012 3 C s 72 8.118537 3 C s
# 71 -5.779640 3 C pz 126 -5.233247 5 C s
# 70 -4.950981 3 C py 97 4.933367 4 O s
# 130 -4.813081 5 C s 11 4.587740 1 C px
#
# Vector 129 Occ=0.000000D+00 E= 7.937174D-01
# MO Center= 1.7D-01, -3.1D-01, 4.1D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.461487 3 C s 246 4.728372 9 F s
# 130 -4.440738 5 C s 217 -4.356700 8 C s
# 44 -3.249808 2 O px 214 -3.244740 8 C px
# 10 -3.172164 1 C s 73 3.183777 3 C px
# 213 -3.161948 8 C s 131 3.004500 5 C px
#
# Vector 130 Occ=0.000000D+00 E= 7.992753D-01
# MO Center= -8.9D-02, -1.0D+00, 1.7D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.549236 3 C s 130 -13.635016 5 C s
# 10 11.963941 1 C s 44 5.839866 2 O px
# 43 -5.663689 2 O s 73 3.728426 3 C px
# 6 -3.592066 1 C s 131 3.477359 5 C px
# 126 -3.017608 5 C s 11 2.532256 1 C px
#
# Vector 131 Occ=0.000000D+00 E= 8.245814D-01
# MO Center= -7.5D-01, -4.0D-01, -1.2D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.083530 5 C s 159 -6.063323 6 F s
# 69 -5.665085 3 C px 68 -4.425877 3 C s
# 130 4.283593 5 C s 71 3.774611 3 C pz
# 10 3.568340 1 C s 213 -3.536938 8 C s
# 101 -3.427698 4 O s 44 3.409370 2 O px
#
# Vector 132 Occ=0.000000D+00 E= 8.361975D-01
# MO Center= -3.0D+00, -9.4D-01, -2.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.038870 1 C s 213 1.995723 8 C s
# 69 -1.777962 3 C px 217 -1.668384 8 C s
# 127 -1.553814 5 C px 68 -1.460556 3 C s
# 44 1.288222 2 O px 214 -1.123930 8 C px
# 70 -1.081312 3 C py 246 1.082437 9 F s
#
# Vector 133 Occ=0.000000D+00 E= 8.533325D-01
# MO Center= -9.9D-01, -3.0D-01, -3.9D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.911639 5 C s 130 -10.426829 5 C s
# 68 -6.690621 3 C s 69 -5.746854 3 C px
# 14 5.472361 1 C s 217 4.961568 8 C s
# 70 -4.653994 3 C py 128 4.446093 5 C py
# 129 4.282080 5 C pz 246 3.340029 9 F s
#
# Vector 134 Occ=0.000000D+00 E= 9.007070D-01
# MO Center= -4.9D-01, 6.8D-02, 5.8D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.073990 2 O s 126 4.035738 5 C s
# 304 -3.279226 11 O s 70 3.234246 3 C py
# 72 -3.213092 3 C s 97 -2.912501 4 O s
# 68 -2.293873 3 C s 188 -2.042979 7 F s
# 217 2.002741 8 C s 71 1.975571 3 C pz
#
# Vector 135 Occ=0.000000D+00 E= 9.095208D-01
# MO Center= 8.9D-01, -9.5D-01, 3.8D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.090619 8 C s 126 11.197307 5 C s
# 130 -7.704048 5 C s 304 -7.330720 11 O s
# 213 4.444431 8 C s 215 -4.051764 8 C py
# 159 -3.408668 6 F s 352 3.398750 15 H s
# 132 3.235516 5 C py 72 -2.765139 3 C s
#
# Vector 136 Occ=0.000000D+00 E= 9.393961D-01
# MO Center= -1.2D+00, -5.5D-01, -1.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.266156 5 C s 68 -5.656743 3 C s
# 217 5.008584 8 C s 69 -4.401753 3 C px
# 10 4.306226 1 C s 213 -4.060102 8 C s
# 72 -3.717871 3 C s 97 -3.309173 4 O s
# 246 3.142630 9 F s 73 -2.648354 3 C px
#
# Vector 137 Occ=0.000000D+00 E= 9.737565D-01
# MO Center= -9.4D-01, -5.0D-01, -1.4D-03, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.634111 3 C s 304 -3.464547 11 O s
# 213 3.304993 8 C s 127 -2.925487 5 C px
# 39 2.674106 2 O s 101 -2.191293 4 O s
# 71 1.872176 3 C pz 215 -1.757401 8 C py
# 97 1.449503 4 O s 219 -1.282028 8 C py
#
# Vector 138 Occ=0.000000D+00 E= 1.013210D+00
# MO Center= -6.5D-01, -7.8D-01, -4.7D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 7.429881 8 C s 130 -6.588534 5 C s
# 300 -3.490242 11 O s 215 -3.387181 8 C py
# 126 -2.907365 5 C s 304 -2.435003 11 O s
# 218 -1.773798 8 C px 72 -1.749005 3 C s
# 43 1.642158 2 O s 39 -1.596576 2 O s
#
# Vector 139 Occ=0.000000D+00 E= 1.024853D+00
# MO Center= -2.0D+00, -8.6D-01, -1.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.044222 3 C s 126 -4.450797 5 C s
# 127 2.637570 5 C px 130 -2.027779 5 C s
# 304 1.969340 11 O s 131 1.808247 5 C px
# 13 -1.668648 1 C pz 97 -1.675404 4 O s
# 69 1.507182 3 C px 75 -1.314094 3 C pz
#
# Vector 140 Occ=0.000000D+00 E= 1.040420D+00
# MO Center= -8.4D-01, -6.7D-01, -7.0D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.366162 2 O s 126 -4.127661 5 C s
# 214 -2.742340 8 C px 127 2.639564 5 C px
# 304 -2.570310 11 O s 69 2.511234 3 C px
# 73 -2.441431 3 C px 39 -2.291110 2 O s
# 72 -2.159360 3 C s 217 2.091482 8 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.054705D+00
# MO Center= -9.1D-01, -6.6D-01, 6.4D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.639970 3 C s 72 6.366505 3 C s
# 130 -6.034662 5 C s 126 -5.646620 5 C s
# 304 -4.232333 11 O s 73 3.616326 3 C px
# 300 2.691387 11 O s 275 2.644753 10 F s
# 43 -2.477731 2 O s 39 -1.897981 2 O s
#
# Vector 142 Occ=0.000000D+00 E= 1.065627D+00
# MO Center= -1.6D+00, -5.3D-01, 1.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.002328 3 C s 130 -9.266409 5 C s
# 73 5.082678 3 C px 126 4.375486 5 C s
# 43 -3.481735 2 O s 131 3.286310 5 C px
# 97 3.047168 4 O s 101 3.060265 4 O s
# 217 -3.028085 8 C s 70 -2.467467 3 C py
#
# Vector 143 Occ=0.000000D+00 E= 1.073411D+00
# MO Center= -6.9D-01, -5.4D-01, 2.0D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 -5.099967 11 O s 217 4.886675 8 C s
# 300 3.138163 11 O s 97 2.973842 4 O s
# 10 -2.847347 1 C s 101 2.761185 4 O s
# 68 -2.625176 3 C s 14 -2.441711 1 C s
# 74 -1.886985 3 C py 71 -1.850863 3 C pz
#
# Vector 144 Occ=0.000000D+00 E= 1.084820D+00
# MO Center= -8.9D-01, -4.4D-01, 2.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 3.648752 11 O s 101 3.474240 4 O s
# 39 3.409328 2 O s 128 -2.749571 5 C py
# 217 -2.726060 8 C s 97 -2.511768 4 O s
# 43 -2.352356 2 O s 300 -2.271342 11 O s
# 72 2.024629 3 C s 213 1.893617 8 C s
#
# Vector 145 Occ=0.000000D+00 E= 1.091341D+00
# MO Center= -7.5D-01, -4.2D-01, 1.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.582440 3 C s 72 6.168128 3 C s
# 130 -5.961689 5 C s 101 -4.467770 4 O s
# 304 3.556907 11 O s 10 3.248543 1 C s
# 39 -2.615918 2 O s 73 2.234813 3 C px
# 213 -2.229963 8 C s 217 -2.051162 8 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.102148D+00
# MO Center= -3.1D-01, -5.9D-01, 9.2D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 8.000542 11 O s 130 -5.933668 5 C s
# 215 3.827147 8 C py 302 3.122414 11 O py
# 39 -2.861653 2 O s 73 2.822901 3 C px
# 213 -2.750405 8 C s 126 -2.410317 5 C s
# 217 2.276692 8 C s 68 2.169402 3 C s
#
# Vector 147 Occ=0.000000D+00 E= 1.118861D+00
# MO Center= -1.5D+00, 8.7D-01, 3.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.992902 8 C s 72 -7.137840 3 C s
# 131 -3.691293 5 C px 130 -3.363697 5 C s
# 300 3.231118 11 O s 101 2.947132 4 O s
# 213 -2.948311 8 C s 39 -2.536801 2 O s
# 73 -2.422598 3 C px 74 -2.339936 3 C py
#
# Vector 148 Occ=0.000000D+00 E= 1.127454D+00
# MO Center= -8.4D-01, 7.9D-02, 2.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.198666 3 C s 126 -6.420291 5 C s
# 217 -4.951576 8 C s 72 4.639353 3 C s
# 39 4.138716 2 O s 129 -3.695332 5 C pz
# 73 3.464196 3 C px 127 3.207574 5 C px
# 214 -2.890276 8 C px 69 2.805827 3 C px
#
# Vector 149 Occ=0.000000D+00 E= 1.153719D+00
# MO Center= -1.1D+00, -4.2D-01, -7.2D-03, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.905672 3 C s 126 -11.524847 5 C s
# 130 8.996101 5 C s 73 -4.364749 3 C px
# 10 -4.337340 1 C s 44 -3.762489 2 O px
# 69 3.646357 3 C px 300 3.560093 11 O s
# 39 3.282600 2 O s 14 -3.199395 1 C s
#
# Vector 150 Occ=0.000000D+00 E= 1.157194D+00
# MO Center= -6.1D-01, -1.6D-01, 1.8D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.313779 5 C s 72 -8.152189 3 C s
# 300 7.482463 11 O s 73 -7.174079 3 C px
# 213 -6.342595 8 C s 215 4.505794 8 C py
# 128 -3.180710 5 C py 131 -3.067313 5 C px
# 43 -3.026925 2 O s 97 2.866799 4 O s
#
# Vector 151 Occ=0.000000D+00 E= 1.172176D+00
# MO Center= -7.3D-01, -4.9D-01, -2.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.584476 3 C s 217 -11.062679 8 C s
# 39 6.495591 2 O s 73 5.594284 3 C px
# 131 5.007178 5 C px 101 -4.949400 4 O s
# 130 -4.220846 5 C s 10 -3.498306 1 C s
# 43 -3.489109 2 O s 127 -2.489274 5 C px
#
# Vector 152 Occ=0.000000D+00 E= 1.192158D+00
# MO Center= -4.8D-01, -7.6D-02, 4.0D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.314373 3 C s 130 -9.705296 5 C s
# 213 -9.068591 8 C s 68 -7.008480 3 C s
# 126 6.513028 5 C s 73 6.049333 3 C px
# 300 5.131728 11 O s 129 4.321319 5 C pz
# 131 4.055519 5 C px 10 3.949813 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 1.219837D+00
# MO Center= -1.7D+00, -5.7D-01, -1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.629710 2 O s 43 5.113362 2 O s
# 10 -4.871940 1 C s 14 -4.672564 1 C s
# 11 -3.888089 1 C px 68 -3.528742 3 C s
# 217 -2.707979 8 C s 97 2.577241 4 O s
# 69 2.485759 3 C px 130 2.330375 5 C s
#
# Vector 154 Occ=0.000000D+00 E= 1.223613D+00
# MO Center= -5.6D-01, -2.2D-01, 1.8D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.189802 11 O s 126 -4.003096 5 C s
# 10 3.961496 1 C s 72 -3.849250 3 C s
# 215 3.087368 8 C py 97 -2.826096 4 O s
# 128 2.537492 5 C py 39 -2.500918 2 O s
# 214 -2.408599 8 C px 129 -1.935489 5 C pz
#
# Vector 155 Occ=0.000000D+00 E= 1.235483D+00
# MO Center= 1.5D-01, -1.8D-01, 4.3D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.622567 8 C s 72 -4.562286 3 C s
# 300 4.551645 11 O s 304 -4.449957 11 O s
# 97 -4.354088 4 O s 216 -3.603441 8 C pz
# 68 3.353963 3 C s 213 3.322052 8 C s
# 126 -2.903357 5 C s 70 2.577395 3 C py
#
# Vector 156 Occ=0.000000D+00 E= 1.258421D+00
# MO Center= -8.0D-01, -6.0D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.852404 5 C s 10 -9.253886 1 C s
# 213 -5.462875 8 C s 43 5.191535 2 O s
# 14 -4.812155 1 C s 39 4.244085 2 O s
# 11 -3.793293 1 C px 300 3.616527 11 O s
# 122 -3.148829 5 C s 127 -3.034626 5 C px
#
# Vector 157 Occ=0.000000D+00 E= 1.275357D+00
# MO Center= -4.1D-01, -2.4D-01, -5.7D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.292564 1 C s 126 -7.663629 5 C s
# 43 -4.752403 2 O s 213 4.624363 8 C s
# 39 -4.098129 2 O s 14 4.017379 1 C s
# 300 -3.138191 11 O s 11 2.913691 1 C px
# 130 -2.845183 5 C s 6 -2.438354 1 C s
#
# Vector 158 Occ=0.000000D+00 E= 1.278619D+00
# MO Center= -1.8D+00, -4.4D-01, -3.1D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.417726 3 C s 213 -4.439317 8 C s
# 10 -3.805794 1 C s 126 2.984756 5 C s
# 72 2.845435 3 C s 39 -2.783858 2 O s
# 97 -2.266776 4 O s 300 2.124384 11 O s
# 275 2.042252 10 F s 217 -1.858059 8 C s
#
# Vector 159 Occ=0.000000D+00 E= 1.296115D+00
# MO Center= -5.9D-01, -2.4D-01, -1.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.784251 5 C s 72 -6.137585 3 C s
# 126 2.767823 5 C s 216 2.697416 8 C pz
# 39 2.562334 2 O s 10 -2.543208 1 C s
# 73 -2.555615 3 C px 97 -2.100148 4 O s
# 43 1.936957 2 O s 128 -1.853258 5 C py
#
# Vector 160 Occ=0.000000D+00 E= 1.308336D+00
# MO Center= 4.3D-01, -7.8D-02, 1.6D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.772427 1 C s 126 -4.394367 5 C s
# 159 -3.588244 6 F s 44 3.337518 2 O px
# 275 3.233731 10 F s 246 -2.956978 9 F s
# 14 2.593830 1 C s 69 2.589436 3 C px
# 127 2.580114 5 C px 130 -2.478039 5 C s
#
# Vector 161 Occ=0.000000D+00 E= 1.314192D+00
# MO Center= 1.3D-02, 4.0D-01, -2.5D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.412700 5 C s 10 -5.777025 1 C s
# 68 5.535854 3 C s 72 5.560520 3 C s
# 217 -4.714006 8 C s 128 -3.989051 5 C py
# 188 3.510165 7 F s 14 -3.471585 1 C s
# 159 -2.690258 6 F s 143 -2.476584 5 C dyy
#
# Vector 162 Occ=0.000000D+00 E= 1.323512D+00
# MO Center= -1.1D-01, -9.2D-02, 4.9D-03, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.952472 3 C s 213 -6.803133 8 C s
# 72 -6.477729 3 C s 97 -5.899380 4 O s
# 130 5.781363 5 C s 214 4.592247 8 C px
# 129 3.119995 5 C pz 39 -2.950644 2 O s
# 300 2.708486 11 O s 127 2.622783 5 C px
#
# Vector 163 Occ=0.000000D+00 E= 1.338711D+00
# MO Center= 2.3D-02, 7.7D-02, 2.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.731051 8 C s 72 -5.207677 3 C s
# 213 -3.327107 8 C s 275 -2.826589 10 F s
# 97 2.633217 4 O s 39 2.335256 2 O s
# 155 2.212953 6 F s 69 2.162349 3 C px
# 131 -1.987518 5 C px 232 1.985755 8 C dzz
#
# Vector 164 Occ=0.000000D+00 E= 1.346112D+00
# MO Center= 6.7D-01, -1.0D-01, 1.2D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.867938 8 C s 68 5.260112 3 C s
# 126 -5.102342 5 C s 72 4.429264 3 C s
# 97 3.552863 4 O s 352 -3.012494 15 H s
# 128 2.710924 5 C py 209 -2.559622 8 C s
# 217 -2.397946 8 C s 71 -2.203248 3 C pz
#
# Vector 165 Occ=0.000000D+00 E= 1.365881D+00
# MO Center= 7.4D-01, 2.5D-01, 1.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.823143 3 C s 242 3.012420 9 F s
# 271 -3.014867 10 F s 246 -2.927866 9 F s
# 213 -2.824359 8 C s 126 -2.678425 5 C s
# 216 2.542629 8 C pz 217 2.442381 8 C s
# 14 -2.322641 1 C s 73 -2.328669 3 C px
#
# Vector 166 Occ=0.000000D+00 E= 1.374156D+00
# MO Center= -4.7D-02, -3.6D-01, 2.4D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.414910 5 C s 213 7.149674 8 C s
# 72 -4.869143 3 C s 73 -4.584662 3 C px
# 68 4.196837 3 C s 14 -2.634185 1 C s
# 217 -2.463532 8 C s 352 -2.365280 15 H s
# 209 -2.212284 8 C s 232 -1.938925 8 C dzz
#
# Vector 167 Occ=0.000000D+00 E= 1.381161D+00
# MO Center= 1.2D+00, 3.8D-01, 6.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.329570 5 C s 217 -12.819257 8 C s
# 275 3.988897 10 F s 184 3.807961 7 F s
# 213 -3.426774 8 C s 43 -3.299762 2 O s
# 133 3.121824 5 C pz 14 -3.105198 1 C s
# 188 -2.923458 7 F s 218 2.873559 8 C px
#
# Vector 168 Occ=0.000000D+00 E= 1.391956D+00
# MO Center= -3.5D-01, -5.3D-01, -7.4D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.248490 5 C s 126 -8.010621 5 C s
# 68 7.713968 3 C s 72 -4.813318 3 C s
# 217 -3.624326 8 C s 352 3.383253 15 H s
# 122 3.051646 5 C s 39 2.762348 2 O s
# 43 -2.491022 2 O s 44 -2.398616 2 O px
#
# Vector 169 Occ=0.000000D+00 E= 1.402631D+00
# MO Center= -6.8D-01, 7.4D-02, -1.1D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.200670 5 C s 72 -13.186565 3 C s
# 73 -7.003587 3 C px 217 -6.221964 8 C s
# 126 -4.577445 5 C s 242 -4.172965 9 F s
# 68 3.345257 3 C s 133 2.716187 5 C pz
# 159 -2.679406 6 F s 39 -2.571552 2 O s
#
# Vector 170 Occ=0.000000D+00 E= 1.406888D+00
# MO Center= 4.5D-02, 6.0D-01, -3.5D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.641106 3 C s 217 3.972287 8 C s
# 73 -3.498173 3 C px 43 -2.891112 2 O s
# 130 2.636746 5 C s 14 -2.469714 1 C s
# 72 -2.388535 3 C s 39 -2.256501 2 O s
# 213 -1.910081 8 C s 97 1.888351 4 O s
#
# Vector 171 Occ=0.000000D+00 E= 1.408057D+00
# MO Center= -5.6D-01, -3.7D-01, -3.8D-03, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.355271 5 C s 217 -6.989985 8 C s
# 213 4.956641 8 C s 126 3.634717 5 C s
# 127 -3.428389 5 C px 69 -2.789056 3 C px
# 13 2.659274 1 C pz 271 -2.491314 10 F s
# 74 -2.424461 3 C py 72 -2.296568 3 C s
#
# Vector 172 Occ=0.000000D+00 E= 1.416901D+00
# MO Center= -1.3D+00, -2.3D-01, -1.2D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.906699 5 C s 72 -9.675325 3 C s
# 217 -6.151782 8 C s 73 -4.790271 3 C px
# 126 -4.125881 5 C s 10 -2.967447 1 C s
# 68 2.963084 3 C s 331 -2.936697 13 H s
# 133 2.876712 5 C pz 341 2.314477 14 H s
#
# Vector 173 Occ=0.000000D+00 E= 1.427572D+00
# MO Center= 6.3D-01, 1.5D-02, -5.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.853596 5 C s 217 -9.574291 8 C s
# 10 5.827760 1 C s 43 -3.440963 2 O s
# 72 3.113619 3 C s 155 2.683836 6 F s
# 101 -2.639961 4 O s 159 -2.589856 6 F s
# 132 -2.395263 5 C py 68 2.319111 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 1.436856D+00
# MO Center= 4.0D-01, 2.4D-01, -3.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.461017 3 C s 126 -7.378192 5 C s
# 10 -6.177732 1 C s 97 -5.795810 4 O s
# 14 -4.373175 1 C s 271 4.050700 10 F s
# 130 3.523993 5 C s 213 3.502063 8 C s
# 214 3.236160 8 C px 184 3.146391 7 F s
#
# Vector 175 Occ=0.000000D+00 E= 1.443439D+00
# MO Center= 4.2D-01, 2.1D-01, -2.1D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.848847 5 C s 72 -6.609791 3 C s
# 68 4.955813 3 C s 188 -3.747832 7 F s
# 184 3.624500 7 F s 217 -3.271716 8 C s
# 133 2.757776 5 C pz 43 -2.101826 2 O s
# 275 -2.096223 10 F s 64 -2.012260 3 C s
#
# Vector 176 Occ=0.000000D+00 E= 1.460378D+00
# MO Center= -3.4D-01, -1.3D-01, -3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.838643 5 C s 68 -17.478750 3 C s
# 72 -14.592038 3 C s 10 -10.497532 1 C s
# 217 -8.838376 8 C s 43 8.543712 2 O s
# 213 -6.294124 8 C s 64 4.460744 3 C s
# 126 3.812046 5 C s 131 -3.549357 5 C px
#
# Vector 177 Occ=0.000000D+00 E= 1.470072D+00
# MO Center= 3.8D-01, 1.7D-01, -7.5D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.226110 1 C s 126 5.102966 5 C s
# 155 -3.398477 6 F s 97 -3.162503 4 O s
# 242 -2.944869 9 F s 39 2.873094 2 O s
# 214 2.644727 8 C px 72 -2.583407 3 C s
# 68 2.515945 3 C s 217 2.509699 8 C s
#
# Vector 178 Occ=0.000000D+00 E= 1.487228D+00
# MO Center= -1.1D+00, -4.1D-01, -1.3D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 16.525832 1 C s 126 9.635681 5 C s
# 130 8.723527 5 C s 213 -7.465127 8 C s
# 6 -5.451524 1 C s 29 -4.783139 1 C dzz
# 72 -4.133563 3 C s 24 -4.112376 1 C dxx
# 73 -4.020299 3 C px 27 -3.693880 1 C dyy
#
# Vector 179 Occ=0.000000D+00 E= 1.499072D+00
# MO Center= -1.7D-01, 3.5D-01, -1.6D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.727718 5 C s 10 9.539928 1 C s
# 217 -8.918843 8 C s 126 -6.420935 5 C s
# 184 4.459236 7 F s 6 -4.151946 1 C s
# 68 -4.115326 3 C s 72 -3.875841 3 C s
# 271 -3.334688 10 F s 213 3.228506 8 C s
#
# Vector 180 Occ=0.000000D+00 E= 1.509659D+00
# MO Center= -3.3D-01, -9.9D-02, -2.1D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.884622 5 C s 72 -10.477653 3 C s
# 126 -7.379723 5 C s 68 6.076586 3 C s
# 10 5.181570 1 C s 73 -5.001965 3 C px
# 131 -4.441939 5 C px 155 4.119119 6 F s
# 304 -2.935371 11 O s 300 -2.719979 11 O s
#
# Vector 181 Occ=0.000000D+00 E= 1.519826D+00
# MO Center= 2.4D-01, 1.1D-01, 1.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.459114 5 C s 10 -7.559060 1 C s
# 130 4.751447 5 C s 72 -3.481252 3 C s
# 6 2.908271 1 C s 122 -2.628705 5 C s
# 27 2.484720 1 C dyy 145 -2.314700 5 C dzz
# 73 -2.220041 3 C px 275 -2.173454 10 F s
#
# Vector 182 Occ=0.000000D+00 E= 1.539625D+00
# MO Center= 1.0D-01, 8.8D-02, -4.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 16.515884 5 C s 130 7.612452 5 C s
# 213 6.394162 8 C s 159 -4.816825 6 F s
# 122 -4.768723 5 C s 68 -4.460316 3 C s
# 145 -3.793589 5 C dzz 143 -3.756168 5 C dyy
# 188 -3.443035 7 F s 155 3.370145 6 F s
#
# Vector 183 Occ=0.000000D+00 E= 1.552448D+00
# MO Center= -3.7D-01, -5.5D-02, 8.8D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.138119 5 C s 72 -4.479572 3 C s
# 130 4.117225 5 C s 122 -3.972955 5 C s
# 10 -3.778072 1 C s 140 -3.768533 5 C dxx
# 214 3.554530 8 C px 6 3.459015 1 C s
# 246 -2.851406 9 F s 143 -2.829551 5 C dyy
#
# Vector 184 Occ=0.000000D+00 E= 1.580076D+00
# MO Center= 5.0D-01, 4.5D-01, 1.8D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.630132 1 C s 130 6.379667 5 C s
# 159 -5.590063 6 F s 126 5.393219 5 C s
# 72 -3.816559 3 C s 68 -3.794308 3 C s
# 271 3.685930 10 F s 213 3.659078 8 C s
# 6 -3.513916 1 C s 129 -3.134119 5 C pz
#
# Vector 185 Occ=0.000000D+00 E= 1.592092D+00
# MO Center= -1.4D-01, -9.8D-02, 1.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 20.067798 8 C s 68 -15.516283 3 C s
# 72 -12.697709 3 C s 130 12.680012 5 C s
# 43 7.081323 2 O s 209 -5.608416 8 C s
# 10 -5.188080 1 C s 64 4.244804 3 C s
# 230 -4.124052 8 C dyy 232 -4.043216 8 C dzz
#
# Vector 186 Occ=0.000000D+00 E= 1.606996D+00
# MO Center= -3.3D-01, -2.1D-01, -2.0D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.281685 8 C s 68 -9.621595 3 C s
# 10 6.042178 1 C s 209 -4.806597 8 C s
# 126 -4.678877 5 C s 128 4.521630 5 C py
# 275 -4.076724 10 F s 230 -3.736220 8 C dyy
# 155 3.375327 6 F s 227 -3.336034 8 C dxx
#
# Vector 187 Occ=0.000000D+00 E= 1.624667D+00
# MO Center= -3.0D-01, -2.9D-02, 1.9D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 18.886783 8 C s 126 -12.166534 5 C s
# 68 -5.032893 3 C s 72 -4.889057 3 C s
# 209 -4.494627 8 C s 127 -3.818040 5 C px
# 43 3.683534 2 O s 122 3.574793 5 C s
# 188 3.241979 7 F s 304 -3.178062 11 O s
#
# Vector 188 Occ=0.000000D+00 E= 1.631059D+00
# MO Center= 1.0D+00, 3.1D-01, -2.1D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.120463 8 C s 217 4.412582 8 C s
# 130 -3.904305 5 C s 68 3.789399 3 C s
# 10 3.540098 1 C s 39 -3.275540 2 O s
# 242 -3.030223 9 F s 97 2.809378 4 O s
# 209 -2.822766 8 C s 246 -2.812709 9 F s
#
# Vector 189 Occ=0.000000D+00 E= 1.650083D+00
# MO Center= -9.6D-01, 1.2D-01, 1.5D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.072235 3 C s 10 -4.669565 1 C s
# 126 4.048584 5 C s 128 -3.092279 5 C py
# 64 -2.955797 3 C s 6 2.510107 1 C s
# 82 -2.517819 3 C dxx 155 -2.495210 6 F s
# 87 -2.427691 3 C dzz 300 2.228940 11 O s
#
# Vector 190 Occ=0.000000D+00 E= 1.678673D+00
# MO Center= -1.5D+00, -3.7D-01, -1.6D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.099574 1 C s 213 9.716828 8 C s
# 6 -8.322605 1 C s 29 -5.392292 1 C dzz
# 27 -5.165421 1 C dyy 126 -4.957850 5 C s
# 43 -4.066416 2 O s 69 3.731621 3 C px
# 68 3.598696 3 C s 24 -3.511002 1 C dxx
#
# Vector 191 Occ=0.000000D+00 E= 1.699221D+00
# MO Center= 2.5D-01, 2.5D-01, 9.6D-03, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 14.304396 5 C s 68 -6.789023 3 C s
# 97 -4.323322 4 O s 39 3.674826 2 O s
# 188 -3.535521 7 F s 122 -3.499169 5 C s
# 72 -3.415470 3 C s 70 3.240312 3 C py
# 43 3.184314 2 O s 71 3.189693 3 C pz
#
# Vector 192 Occ=0.000000D+00 E= 1.716941D+00
# MO Center= -5.8D-01, -1.8D-01, -3.0D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 17.300587 5 C s 213 -13.833571 8 C s
# 128 -4.624884 5 C py 10 -4.486912 1 C s
# 122 -4.383298 5 C s 143 -4.170108 5 C dyy
# 184 3.873123 7 F s 209 3.162748 8 C s
# 39 -3.117555 2 O s 140 -2.644830 5 C dxx
#
# Vector 193 Occ=0.000000D+00 E= 1.802434D+00
# MO Center= -8.2D-01, 7.2D-02, 3.5D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.523419 5 C s 213 -8.359256 8 C s
# 68 -7.307673 3 C s 122 -5.449544 5 C s
# 143 -3.922229 5 C dyy 145 -3.791414 5 C dzz
# 140 -3.416764 5 C dxx 10 2.938999 1 C s
# 69 -2.327110 3 C px 159 -2.308731 6 F s
#
# Vector 194 Occ=0.000000D+00 E= 1.834889D+00
# MO Center= 7.6D-01, -6.1D-01, 3.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.692172 5 C s 68 -4.217776 3 C s
# 130 -3.988190 5 C s 155 -3.316826 6 F s
# 72 3.197160 3 C s 129 -2.781781 5 C pz
# 128 -2.708620 5 C py 43 2.437625 2 O s
# 70 2.411281 3 C py 71 2.413231 3 C pz
#
# Vector 195 Occ=0.000000D+00 E= 1.849115D+00
# MO Center= 8.3D-01, -8.3D-01, 4.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -6.657692 5 C s 68 6.509863 3 C s
# 214 3.146971 8 C px 246 -2.740177 9 F s
# 216 -2.460069 8 C pz 122 2.112614 5 C s
# 64 -1.877858 3 C s 69 1.731191 3 C px
# 143 1.619211 5 C dyy 271 1.536142 10 F s
#
# Vector 196 Occ=0.000000D+00 E= 1.892029D+00
# MO Center= -1.3D+00, -2.5D-01, -2.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.273746 5 C s 213 -4.046381 8 C s
# 68 -3.092269 3 C s 122 -2.812564 5 C s
# 128 -2.401007 5 C py 143 -2.149361 5 C dyy
# 155 -1.801994 6 F s 145 -1.554707 5 C dzz
# 140 -1.416516 5 C dxx 159 -1.336635 6 F s
#
# Vector 197 Occ=0.000000D+00 E= 1.936798D+00
# MO Center= 3.9D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.831126 8 C s 130 -5.921589 5 C s
# 217 3.398500 8 C s 68 2.483241 3 C s
# 209 -2.139605 8 C s 126 -2.012222 5 C s
# 275 -1.964643 10 F s 72 1.838992 3 C s
# 230 -1.837110 8 C dyy 184 -1.741165 7 F s
#
# Vector 198 Occ=0.000000D+00 E= 1.991777D+00
# MO Center= 1.5D-01, 4.3D-01, -1.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.612859 5 C s 126 -3.935528 5 C s
# 39 3.513547 2 O s 184 3.005274 7 F s
# 217 -2.909249 8 C s 128 -2.767252 5 C py
# 70 2.113608 3 C py 10 -2.089832 1 C s
# 43 1.920010 2 O s 71 1.694235 3 C pz
#
# Vector 199 Occ=0.000000D+00 E= 2.002950D+00
# MO Center= -3.4D-01, 6.5D-02, 2.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.932890 8 C s 130 1.947837 5 C s
# 68 -1.720733 3 C s 155 -1.113124 6 F s
# 209 -1.100992 8 C s 129 -1.094648 5 C pz
# 300 -1.026245 11 O s 159 -0.875816 6 F s
# 271 -0.847791 10 F s 84 -0.783074 3 C dxz
#
# Vector 200 Occ=0.000000D+00 E= 2.024296D+00
# MO Center= 5.2D-01, 3.2D-01, 1.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.685026 5 C s 213 2.202654 8 C s
# 127 -1.643613 5 C px 215 1.410915 8 C py
# 43 -1.381851 2 O s 130 1.369797 5 C s
# 10 1.240363 1 C s 69 -1.236120 3 C px
# 129 1.233887 5 C pz 217 -1.194842 8 C s
#
# Vector 201 Occ=0.000000D+00 E= 2.037320D+00
# MO Center= 1.2D+00, -1.8D-01, 1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.057791 5 C s 300 5.861171 11 O s
# 351 -3.052815 15 H s 155 -2.997797 6 F s
# 10 -2.428636 1 C s 215 2.294419 8 C py
# 128 -2.240994 5 C py 122 -1.882080 5 C s
# 213 -1.859554 8 C s 71 1.774332 3 C pz
#
# Vector 202 Occ=0.000000D+00 E= 2.047174D+00
# MO Center= 8.4D-01, 1.5D-01, -3.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.279147 5 C s 213 2.831402 8 C s
# 217 2.595903 8 C s 97 -2.180204 4 O s
# 184 -2.145222 7 F s 122 -2.025972 5 C s
# 304 -1.892362 11 O s 69 -1.855260 3 C px
# 215 -1.571429 8 C py 130 -1.425664 5 C s
#
# Vector 203 Occ=0.000000D+00 E= 2.080005D+00
# MO Center= 6.2D-01, 3.4D-01, -2.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.305145 8 C s 10 2.132061 1 C s
# 68 -1.978313 3 C s 300 -1.947241 11 O s
# 14 1.861002 1 C s 130 -1.864470 5 C s
# 72 1.756400 3 C s 128 1.551707 5 C py
# 126 -1.416751 5 C s 39 -1.350624 2 O s
#
# Vector 204 Occ=0.000000D+00 E= 2.104230D+00
# MO Center= 9.7D-01, 1.3D-01, 3.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 3.891673 8 C s 126 2.903761 5 C s
# 39 -2.271799 2 O s 10 2.149812 1 C s
# 68 -1.968300 3 C s 97 -1.948014 4 O s
# 130 1.860465 5 C s 69 -1.692505 3 C px
# 242 -1.207805 9 F s 64 1.085686 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.138372D+00
# MO Center= -2.9D-01, 4.9D-02, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.587104 3 C s 213 -2.480490 8 C s
# 85 -1.836236 3 C dyy 129 1.798371 5 C pz
# 64 -1.631569 3 C s 214 1.626450 8 C px
# 215 -1.612114 8 C py 39 1.556115 2 O s
# 69 1.423227 3 C px 97 1.277463 4 O s
#
# Vector 206 Occ=0.000000D+00 E= 2.189166D+00
# MO Center= 7.4D-02, 5.9D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.560907 8 C s 68 -5.625081 3 C s
# 10 -3.709861 1 C s 39 3.561288 2 O s
# 217 -3.168269 8 C s 127 -2.987014 5 C px
# 209 -2.361106 8 C s 72 2.208586 3 C s
# 97 2.120290 4 O s 126 -2.093290 5 C s
#
# Vector 207 Occ=0.000000D+00 E= 2.232517D+00
# MO Center= 9.0D-01, 3.8D-01, -8.7D-03, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.926467 8 C s 130 3.176872 5 C s
# 300 -3.094629 11 O s 126 2.742981 5 C s
# 72 -2.539846 3 C s 159 -1.574901 6 F s
# 242 -1.438686 9 F s 129 -1.411873 5 C pz
# 275 -1.091638 10 F s 302 -1.062915 11 O py
#
# Vector 208 Occ=0.000000D+00 E= 2.259257D+00
# MO Center= 8.3D-01, -1.1D-01, 4.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.446408 5 C s 300 5.018520 11 O s
# 126 -4.564574 5 C s 217 -4.142773 8 C s
# 215 3.372157 8 C py 69 2.475498 3 C px
# 214 2.454183 8 C px 68 2.303320 3 C s
# 10 2.148998 1 C s 302 2.062031 11 O py
#
# Vector 209 Occ=0.000000D+00 E= 2.276844D+00
# MO Center= 7.7D-02, 9.1D-02, 5.1D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.933635 5 C s 39 4.900069 2 O s
# 68 -3.812445 3 C s 10 -3.141620 1 C s
# 213 2.803081 8 C s 300 -2.080844 11 O s
# 14 -1.962442 1 C s 184 -1.812791 7 F s
# 72 1.772398 3 C s 43 1.730578 2 O s
#
# Vector 210 Occ=0.000000D+00 E= 2.293338D+00
# MO Center= -1.4D-01, -2.6D-01, -5.0D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.367084 11 O s 130 4.353418 5 C s
# 126 -4.082723 5 C s 39 3.585845 2 O s
# 72 -3.531440 3 C s 351 -2.979362 15 H s
# 10 -2.920477 1 C s 14 -2.456112 1 C s
# 215 1.916433 8 C py 301 1.864746 11 O px
#
# Vector 211 Occ=0.000000D+00 E= 2.322518D+00
# MO Center= 3.6D-01, 7.3D-02, -2.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.026485 11 O s 39 -1.999877 2 O s
# 83 -1.665293 3 C dxy 10 1.539547 1 C s
# 188 -1.479727 7 F s 126 1.349191 5 C s
# 14 1.330648 1 C s 215 1.126543 8 C py
# 155 -1.117114 6 F s 230 -1.061917 8 C dyy
#
# Vector 212 Occ=0.000000D+00 E= 2.361372D+00
# MO Center= 9.4D-01, -4.4D-01, 2.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 302 3.579290 11 O py 215 3.546115 8 C py
# 217 -3.523823 8 C s 128 3.395386 5 C py
# 304 3.255740 11 O s 351 3.057148 15 H s
# 213 -3.014065 8 C s 300 2.689692 11 O s
# 126 -2.230888 5 C s 159 1.988184 6 F s
#
# Vector 213 Occ=0.000000D+00 E= 2.389688D+00
# MO Center= -5.9D-01, -3.8D-01, -8.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.583089 2 O s 126 -7.104198 5 C s
# 217 -5.465824 8 C s 72 4.743699 3 C s
# 70 3.586921 3 C py 351 3.152263 15 H s
# 41 2.666191 2 O py 71 2.487728 3 C pz
# 40 2.416356 2 O px 86 -2.206777 3 C dyz
#
# Vector 214 Occ=0.000000D+00 E= 2.422132D+00
# MO Center= 4.2D-01, -3.8D-01, 8.2D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 4.762200 15 H s 300 -4.289123 11 O s
# 130 4.204656 5 C s 126 -3.113152 5 C s
# 217 -2.538296 8 C s 213 -2.518188 8 C s
# 68 2.183423 3 C s 301 -1.990422 11 O px
# 303 -1.431586 11 O pz 72 -1.347239 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 2.461814D+00
# MO Center= 5.8D-01, -1.4D-01, -2.8D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.502283 3 C s 213 -3.386218 8 C s
# 39 -2.920902 2 O s 70 -1.921652 3 C py
# 214 1.858851 8 C px 126 1.841091 5 C s
# 304 1.690303 11 O s 41 -1.548807 2 O py
# 10 -1.400617 1 C s 43 -1.330717 2 O s
#
# Vector 216 Occ=0.000000D+00 E= 2.532319D+00
# MO Center= 6.7D-01, -1.7D-01, 1.7D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.832982 5 C s 72 -3.711571 3 C s
# 217 2.194193 8 C s 216 2.100039 8 C pz
# 271 -2.063424 10 F s 122 -1.937945 5 C s
# 73 -1.737037 3 C px 145 -1.641353 5 C dzz
# 275 -1.629980 10 F s 69 -1.588796 3 C px
#
# Vector 217 Occ=0.000000D+00 E= 2.550168D+00
# MO Center= 1.0D+00, 2.1D-01, 2.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.006971 5 C s 216 -2.912697 8 C pz
# 242 -2.804679 9 F s 214 2.337910 8 C px
# 271 2.258568 10 F s 246 -2.129927 9 F s
# 275 2.010210 10 F s 159 -1.980683 6 F s
# 155 -1.957854 6 F s 129 -1.766430 5 C pz
#
# Vector 218 Occ=0.000000D+00 E= 2.574888D+00
# MO Center= -9.9D-01, 2.1D-01, 2.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.097246 4 O s 71 -2.655240 3 C pz
# 70 -2.505925 3 C py 126 -2.422399 5 C s
# 64 -2.343806 3 C s 99 -2.177487 4 O py
# 100 -2.186918 4 O pz 14 -2.100513 1 C s
# 43 -1.975845 2 O s 184 1.968439 7 F s
#
# Vector 219 Occ=0.000000D+00 E= 2.588092D+00
# MO Center= -7.0D-01, 1.6D-02, 1.6D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.155924 4 O s 130 -2.650076 5 C s
# 126 -1.947109 5 C s 86 -1.933367 3 C dyz
# 69 1.753649 3 C px 128 1.696601 5 C py
# 71 -1.667358 3 C pz 101 1.494174 4 O s
# 214 1.485855 8 C px 98 1.475428 4 O px
#
# Vector 220 Occ=0.000000D+00 E= 2.597294D+00
# MO Center= -1.6D+00, 6.0D-03, 1.8D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.588800 4 O s 72 3.910545 3 C s
# 71 -3.190398 3 C pz 213 3.050278 8 C s
# 130 -2.655769 5 C s 126 -2.340447 5 C s
# 70 -2.322461 3 C py 64 -2.269639 3 C s
# 100 -2.243599 4 O pz 101 2.250632 4 O s
#
# Vector 221 Occ=0.000000D+00 E= 2.625459D+00
# MO Center= 3.4D-01, 1.7D-01, -2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.755791 5 C pz 155 2.404008 6 F s
# 128 2.243919 5 C py 300 -2.102044 11 O s
# 159 1.837022 6 F s 184 -1.624490 7 F s
# 97 1.521872 4 O s 217 1.427672 8 C s
# 130 -1.360407 5 C s 39 -1.337002 2 O s
#
# Vector 222 Occ=0.000000D+00 E= 2.676238D+00
# MO Center= -4.3D-01, 2.1D-01, 8.9D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.850215 3 C s 217 -4.763654 8 C s
# 73 2.557017 3 C px 214 -2.492093 8 C px
# 97 -2.217899 4 O s 131 1.991346 5 C px
# 351 1.979854 15 H s 82 1.941442 3 C dxx
# 155 1.762846 6 F s 242 1.718761 9 F s
#
# Vector 223 Occ=0.000000D+00 E= 2.721198D+00
# MO Center= -1.6D+00, -7.9D-01, -3.5D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.577722 5 C s 321 3.462228 12 H s
# 72 -3.167649 3 C s 73 -2.688018 3 C px
# 12 1.729849 1 C py 43 1.717951 2 O s
# 126 -1.590606 5 C s 84 1.531094 3 C dxz
# 13 1.370714 1 C pz 141 1.359028 5 C dxy
#
# Vector 224 Occ=0.000000D+00 E= 2.744429D+00
# MO Center= 3.0D-02, 4.5D-02, -1.9D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.480041 8 C s 97 3.468160 4 O s
# 184 -2.758262 7 F s 72 2.735497 3 C s
# 126 -2.665326 5 C s 128 2.559494 5 C py
# 217 -2.220937 8 C s 143 1.986769 5 C dyy
# 70 -1.651288 3 C py 321 -1.628200 12 H s
#
# Vector 225 Occ=0.000000D+00 E= 2.763790D+00
# MO Center= 5.1D-01, -2.3D-01, 1.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.068136 8 C s 126 -3.682052 5 C s
# 351 3.521592 15 H s 128 2.998436 5 C py
# 39 2.492307 2 O s 122 2.433895 5 C s
# 184 -2.432089 7 F s 130 1.852349 5 C s
# 321 1.671574 12 H s 129 -1.661795 5 C pz
#
# Vector 226 Occ=0.000000D+00 E= 2.827112D+00
# MO Center= 2.0D-01, 2.1D-01, -4.0D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.735915 3 C s 130 -4.401339 5 C s
# 68 -2.687512 3 C s 155 2.656987 6 F s
# 144 -2.473089 5 C dyz 69 -2.207809 3 C px
# 129 2.140615 5 C pz 97 2.039167 4 O s
# 128 1.882001 5 C py 126 1.692143 5 C s
#
# Vector 227 Occ=0.000000D+00 E= 2.856201D+00
# MO Center= 4.4D-01, 7.6D-02, 8.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.711244 3 C s 130 -4.173830 5 C s
# 126 3.837967 5 C s 43 -2.405792 2 O s
# 97 1.932246 4 O s 209 1.908643 8 C s
# 231 1.917304 8 C dyz 242 -1.897519 9 F s
# 271 -1.870199 10 F s 145 -1.755023 5 C dzz
#
# Vector 228 Occ=0.000000D+00 E= 2.901172D+00
# MO Center= -1.3D-01, -5.7D-02, -2.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.051436 2 O s 72 3.632080 3 C s
# 213 3.188374 8 C s 68 -3.016169 3 C s
# 126 2.912631 5 C s 300 -2.812444 11 O s
# 83 -2.555684 3 C dxy 141 -2.333247 5 C dxy
# 321 2.166264 12 H s 128 -2.038335 5 C py
#
# Vector 229 Occ=0.000000D+00 E= 3.002796D+00
# MO Center= -1.8D+00, -6.7D-01, -4.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.928335 2 O s 130 3.749193 5 C s
# 43 -3.501931 2 O s 217 -2.956259 8 C s
# 97 -2.878707 4 O s 58 -2.396449 2 O dzz
# 56 -2.334905 2 O dyy 126 -2.263444 5 C s
# 14 2.215726 1 C s 321 2.139991 12 H s
#
# Vector 230 Occ=0.000000D+00 E= 3.007450D+00
# MO Center= -4.7D-01, 1.9D-01, -1.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.885426 3 C s 39 -2.543482 2 O s
# 97 -2.355630 4 O s 10 2.197260 1 C s
# 213 -1.909177 8 C s 242 1.649720 9 F s
# 300 1.585391 11 O s 101 -1.536347 4 O s
# 144 -1.506713 5 C dyz 84 -1.431408 3 C dxz
#
# Vector 231 Occ=0.000000D+00 E= 3.033023D+00
# MO Center= -5.8D-02, 1.5D-01, 1.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -3.307834 8 C s 72 3.141689 3 C s
# 10 2.696928 1 C s 126 -2.203352 5 C s
# 68 2.148254 3 C s 101 -1.947739 4 O s
# 228 -1.450993 8 C dxy 271 1.385913 10 F s
# 97 -1.367440 4 O s 216 -1.255452 8 C pz
#
# Vector 232 Occ=0.000000D+00 E= 3.067834D+00
# MO Center= 5.5D-01, -3.7D-01, 3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.948548 2 O s 72 -2.793914 3 C s
# 300 2.350653 11 O s 130 2.193498 5 C s
# 229 -2.046426 8 C dxz 217 1.887678 8 C s
# 304 -1.825284 11 O s 68 -1.813925 3 C s
# 10 -1.770580 1 C s 321 1.636782 12 H s
#
# Vector 233 Occ=0.000000D+00 E= 3.118695D+00
# MO Center= -2.4D+00, -4.6D-01, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 4.628245 13 H s 72 -4.086716 3 C s
# 68 -3.982268 3 C s 43 3.939727 2 O s
# 126 3.594988 5 C s 10 -3.574733 1 C s
# 341 3.372013 14 H s 217 3.141617 8 C s
# 6 -3.024713 1 C s 128 -2.334169 5 C py
#
# Vector 234 Occ=0.000000D+00 E= 3.132825D+00
# MO Center= -2.8D+00, -8.8D-01, -9.5D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 3.166725 14 H s 126 1.937293 5 C s
# 130 -1.515534 5 C s 213 -1.450916 8 C s
# 29 -1.422081 1 C dzz 128 -1.411579 5 C py
# 13 -1.139218 1 C pz 6 -1.014092 1 C s
# 217 1.016257 8 C s 184 1.006473 7 F s
#
# Vector 235 Occ=0.000000D+00 E= 3.175052D+00
# MO Center= -1.9D+00, -5.5D-02, 1.9D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.413655 4 O s 101 -2.903463 4 O s
# 126 -2.807019 5 C s 72 2.658097 3 C s
# 217 -2.254939 8 C s 39 2.148472 2 O s
# 111 -2.063242 4 O dxx 130 2.029209 5 C s
# 116 -1.979985 4 O dzz 331 1.945305 13 H s
#
# Vector 236 Occ=0.000000D+00 E= 3.210711D+00
# MO Center= -9.3D-01, -3.7D-01, -8.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 -4.600892 11 O s 213 4.187627 8 C s
# 126 -3.646211 5 C s 130 -3.357013 5 C s
# 97 -2.302386 4 O s 184 -2.170370 7 F s
# 10 1.955319 1 C s 68 1.832177 3 C s
# 122 1.708695 5 C s 155 -1.669537 6 F s
#
# Vector 237 Occ=0.000000D+00 E= 3.260901D+00
# MO Center= -1.8D+00, -2.0D-01, -8.0D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.263715 4 O s 130 4.720106 5 C s
# 217 -3.591721 8 C s 126 -3.050515 5 C s
# 213 2.079583 8 C s 341 1.538212 14 H s
# 116 -1.404845 4 O dzz 114 -1.344750 4 O dyy
# 300 -1.330333 11 O s 111 -1.315013 4 O dxx
#
# Vector 238 Occ=0.000000D+00 E= 3.283896D+00
# MO Center= -9.1D-02, -8.1D-01, 2.8D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 8.634238 11 O s 217 4.025100 8 C s
# 304 -3.885067 11 O s 97 -3.138597 4 O s
# 213 -2.740196 8 C s 68 2.608659 3 C s
# 130 -2.127980 5 C s 314 -2.109286 11 O dxx
# 319 -2.053210 11 O dzz 317 -1.882777 11 O dyy
#
# Vector 239 Occ=0.000000D+00 E= 3.313281D+00
# MO Center= -1.2D+00, -2.9D-01, -5.0D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.218727 4 O s 321 2.081188 12 H s
# 300 -1.976056 11 O s 6 -1.931823 1 C s
# 331 1.717758 13 H s 27 -1.649951 1 C dyy
# 242 -1.457590 9 F s 155 -1.262224 6 F s
# 213 1.154685 8 C s 341 1.118925 14 H s
#
# Vector 240 Occ=0.000000D+00 E= 3.326408D+00
# MO Center= 1.1D-01, -2.6D-01, -7.4D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.444499 3 C s 130 -3.043264 5 C s
# 217 -2.627920 8 C s 155 2.443355 6 F s
# 304 2.399462 11 O s 126 1.801205 5 C s
# 122 -1.774169 5 C s 184 1.722472 7 F s
# 213 -1.485949 8 C s 73 1.466065 3 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.353759D+00
# MO Center= -1.3D+00, -1.7D-01, -1.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.655293 3 C s 300 2.621760 11 O s
# 10 2.346398 1 C s 213 -2.312175 8 C s
# 126 -2.127964 5 C s 39 -1.785735 2 O s
# 6 -1.595290 1 C s 97 -1.559890 4 O s
# 217 1.550144 8 C s 321 1.540440 12 H s
#
# Vector 242 Occ=0.000000D+00 E= 3.399703D+00
# MO Center= -9.0D-01, -3.2D-01, -6.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.601851 1 C s 39 -4.151692 2 O s
# 72 -3.677656 3 C s 300 -2.457936 11 O s
# 128 2.335666 5 C py 6 -2.257922 1 C s
# 213 2.176275 8 C s 14 1.935515 1 C s
# 11 1.790512 1 C px 29 -1.742776 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.429782D+00
# MO Center= -7.7D-01, -4.1D-01, -3.9D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.242120 3 C s 10 2.056146 1 C s
# 213 2.060504 8 C s 300 -1.923810 11 O s
# 39 -1.872987 2 O s 14 1.357452 1 C s
# 44 1.280213 2 O px 143 1.266672 5 C dyy
# 26 -1.179606 1 C dxz 130 -1.185191 5 C s
#
# Vector 244 Occ=0.000000D+00 E= 3.449752D+00
# MO Center= -8.5D-01, -2.3D-01, -6.7D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.797034 11 O s 68 -2.226113 3 C s
# 10 1.473064 1 C s 215 1.473486 8 C py
# 28 1.135926 1 C dyz 14 1.080385 1 C s
# 97 -1.039186 4 O s 228 -1.022940 8 C dxy
# 126 0.947788 5 C s 40 0.908891 2 O px
#
# Vector 245 Occ=0.000000D+00 E= 3.476317D+00
# MO Center= 2.4D-01, -3.1D-01, 2.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.956803 5 C s 68 2.752752 3 C s
# 229 -2.475531 8 C dxz 214 1.780662 8 C px
# 126 -1.423541 5 C s 39 -1.317176 2 O s
# 122 1.313736 5 C s 72 -1.231295 3 C s
# 128 -1.219915 5 C py 10 -1.194888 1 C s
#
# Vector 246 Occ=0.000000D+00 E= 3.496767D+00
# MO Center= 4.9D-01, -3.3D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.688077 1 C s 39 -3.382014 2 O s
# 213 2.722747 8 C s 216 -2.499824 8 C pz
# 231 -2.474227 8 C dyz 127 -2.049935 5 C px
# 68 -1.817757 3 C s 128 1.680522 5 C py
# 11 1.607430 1 C px 44 1.543869 2 O px
#
# Vector 247 Occ=0.000000D+00 E= 3.521666D+00
# MO Center= -9.8D-01, -2.5D-01, -1.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.139892 2 O s 130 -2.538188 5 C s
# 129 2.389028 5 C pz 72 2.337076 3 C s
# 126 2.334163 5 C s 73 1.981545 3 C px
# 9 1.968667 1 C pz 68 -1.830666 3 C s
# 341 -1.680557 14 H s 214 1.451011 8 C px
#
# Vector 248 Occ=0.000000D+00 E= 3.523951D+00
# MO Center= -1.9D+00, -6.6D-01, -1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.803235 13 H s 341 -2.607457 14 H s
# 9 2.027031 1 C pz 68 -1.959343 3 C s
# 8 -1.920978 1 C py 130 1.700154 5 C s
# 13 1.410600 1 C pz 228 -1.338272 8 C dxy
# 213 1.307830 8 C s 349 1.302957 14 H pz
#
# Vector 249 Occ=0.000000D+00 E= 3.538261D+00
# MO Center= -1.1D+00, -4.4D-01, -1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.241654 2 O s 68 -3.905271 3 C s
# 126 3.313940 5 C s 10 -2.541015 1 C s
# 331 -2.321958 13 H s 130 2.256939 5 C s
# 97 -2.134492 4 O s 231 -1.900919 8 C dyz
# 217 -1.879234 8 C s 8 1.780159 1 C py
#
# Vector 250 Occ=0.000000D+00 E= 3.561086D+00
# MO Center= 7.1D-01, -2.4D-02, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.519041 11 O s 213 -3.896745 8 C s
# 215 3.776961 8 C py 271 -2.814914 10 F s
# 184 -2.461087 7 F s 232 2.319407 8 C dzz
# 302 2.230652 11 O py 155 1.975445 6 F s
# 211 1.885871 8 C py 145 -1.844982 5 C dzz
#
# Vector 251 Occ=0.000000D+00 E= 3.593411D+00
# MO Center= 5.4D-01, -2.5D-02, 9.0D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.909221 5 C s 300 -2.305441 11 O s
# 97 -2.155081 4 O s 144 -2.084380 5 C dyz
# 72 -1.978420 3 C s 127 -1.965621 5 C px
# 126 1.895959 5 C s 227 -1.718067 8 C dxx
# 228 -1.602651 8 C dxy 128 -1.585089 5 C py
#
# Vector 252 Occ=0.000000D+00 E= 3.608030D+00
# MO Center= -9.5D-01, 1.1D-03, -1.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.220453 4 O s 68 -2.654107 3 C s
# 39 -2.253610 2 O s 130 1.902297 5 C s
# 341 1.801558 14 H s 71 -1.757359 3 C pz
# 70 -1.609346 3 C py 217 -1.564823 8 C s
# 43 -1.393423 2 O s 83 1.332215 3 C dxy
#
# Vector 253 Occ=0.000000D+00 E= 3.631288D+00
# MO Center= -4.8D-01, -6.3D-02, -2.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.124904 3 C s 72 -2.226255 3 C s
# 217 2.087258 8 C s 142 2.071732 5 C dxz
# 141 -2.026225 5 C dxy 127 2.005842 5 C px
# 73 -1.507820 3 C px 321 -1.417737 12 H s
# 8 -1.326049 1 C py 69 1.309544 3 C px
#
# Vector 254 Occ=0.000000D+00 E= 3.654171D+00
# MO Center= -1.4D+00, -1.9D-01, -2.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.985087 2 O s 130 -5.161096 5 C s
# 68 -3.399346 3 C s 217 3.231274 8 C s
# 126 2.355435 5 C s 43 2.313710 2 O s
# 321 -2.175212 12 H s 97 -1.878466 4 O s
# 70 1.748470 3 C py 127 -1.698295 5 C px
#
# Vector 255 Occ=0.000000D+00 E= 3.672652D+00
# MO Center= -5.2D-01, 1.1D-01, -2.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.910556 3 C s 130 2.775088 5 C s
# 10 -2.240025 1 C s 39 2.174864 2 O s
# 140 -2.046170 5 C dxx 84 -1.993831 3 C dxz
# 141 -1.772902 5 C dxy 127 1.695981 5 C px
# 122 -1.560791 5 C s 142 -1.524206 5 C dxz
#
# Vector 256 Occ=0.000000D+00 E= 3.702581D+00
# MO Center= -2.5D-02, 1.5D-02, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.874566 8 C s 300 -3.836817 11 O s
# 130 -3.411502 5 C s 127 -3.246188 5 C px
# 242 3.143450 9 F s 214 -3.045549 8 C px
# 69 -2.726608 3 C px 68 -2.591432 3 C s
# 140 2.344187 5 C dxx 142 -1.698633 5 C dxz
#
# Vector 257 Occ=0.000000D+00 E= 3.730835D+00
# MO Center= -1.3D+00, -2.1D-01, -2.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.784415 3 C s 68 -4.607255 3 C s
# 10 4.388148 1 C s 130 2.167108 5 C s
# 321 -2.113519 12 H s 73 -1.953594 3 C px
# 217 1.752628 8 C s 131 -1.674003 5 C px
# 142 -1.623121 5 C dxz 14 1.557632 1 C s
#
# Vector 258 Occ=0.000000D+00 E= 3.780135D+00
# MO Center= -2.0D+00, -5.2D-01, -2.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.150078 2 O s 97 -4.495303 4 O s
# 72 4.107170 3 C s 217 -2.509278 8 C s
# 83 -2.290244 3 C dxy 68 -2.226815 3 C s
# 71 2.173319 3 C pz 70 1.883202 3 C py
# 142 -1.607028 5 C dxz 127 -1.567440 5 C px
#
# Vector 259 Occ=0.000000D+00 E= 3.785123D+00
# MO Center= -2.6D+00, -7.6D-01, -2.3D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.168978 4 O s 39 -2.105617 2 O s
# 71 -1.729252 3 C pz 83 1.409988 3 C dxy
# 69 1.369706 3 C px 70 -1.375554 3 C py
# 14 1.273297 1 C s 40 -1.248236 2 O px
# 86 -1.114183 3 C dyz 67 -1.066724 3 C pz
#
# Vector 260 Occ=0.000000D+00 E= 3.831356D+00
# MO Center= 3.9D-01, -1.1D+00, 4.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.665288 3 C s 130 -6.440178 5 C s
# 213 -3.294977 8 C s 73 2.754723 3 C px
# 97 2.281688 4 O s 131 1.840602 5 C px
# 144 1.786206 5 C dyz 126 1.760128 5 C s
# 155 -1.588863 6 F s 217 -1.571444 8 C s
#
# Vector 261 Occ=0.000000D+00 E= 3.855635D+00
# MO Center= -4.6D-01, -4.6D-01, 3.9D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.189882 8 C s 242 -2.095193 9 F s
# 72 -1.838357 3 C s 271 1.662768 10 F s
# 73 -1.643434 3 C px 68 1.574326 3 C s
# 126 -1.569882 5 C s 127 1.566961 5 C px
# 130 1.476885 5 C s 155 -1.459471 6 F s
#
# Vector 262 Occ=0.000000D+00 E= 3.924403D+00
# MO Center= -2.6D+00, -7.0D-01, -4.7D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.088058 3 C s 217 -1.644511 8 C s
# 242 -1.616736 9 F s 300 1.375232 11 O s
# 141 -0.794598 5 C dxy 73 0.719842 3 C px
# 344 0.690560 14 H px 184 0.675495 7 F s
# 351 -0.667228 15 H s 126 0.660615 5 C s
#
# Vector 263 Occ=0.000000D+00 E= 3.931929D+00
# MO Center= -7.2D-01, -3.7D-01, 1.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.383340 11 O s 242 -1.891058 9 F s
# 86 1.866436 3 C dyz 141 -1.733907 5 C dxy
# 68 1.698939 3 C s 130 -1.619722 5 C s
# 271 -1.384364 10 F s 126 1.309065 5 C s
# 83 -1.236183 3 C dxy 72 1.178174 3 C s
#
# Vector 264 Occ=0.000000D+00 E= 3.960145D+00
# MO Center= 1.8D-01, -3.5D-01, 4.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.495128 5 C s 39 3.894582 2 O s
# 271 -3.534060 10 F s 97 -3.437940 4 O s
# 300 2.957398 11 O s 130 2.851931 5 C s
# 68 -2.813496 3 C s 71 2.307600 3 C pz
# 70 2.218298 3 C py 43 1.955125 2 O s
#
# Vector 265 Occ=0.000000D+00 E= 4.038646D+00
# MO Center= 6.3D-02, -1.1D+00, 2.9D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 3.394308 10 F s 155 3.369060 6 F s
# 68 -2.189178 3 C s 216 -1.886244 8 C pz
# 126 -1.839789 5 C s 304 -1.689862 11 O s
# 10 1.319433 1 C s 128 1.324810 5 C py
# 214 -1.289789 8 C px 72 -1.072147 3 C s
#
# Vector 266 Occ=0.000000D+00 E= 4.053413D+00
# MO Center= -1.2D+00, -8.7D-01, -1.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.027673 3 C s 126 -4.039165 5 C s
# 130 -3.872505 5 C s 155 2.725838 6 F s
# 72 2.675521 3 C s 97 2.551083 4 O s
# 39 -2.240857 2 O s 83 1.998777 3 C dxy
# 242 1.979988 9 F s 71 -1.676852 3 C pz
#
# Vector 267 Occ=0.000000D+00 E= 4.057736D+00
# MO Center= 1.3D+00, -1.2D-01, 4.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 6.780036 9 F s 271 -4.934393 10 F s
# 214 -1.799423 8 C px 259 -1.767524 9 F dyy
# 68 -1.745159 3 C s 261 -1.694623 9 F dzz
# 155 1.676682 6 F s 243 -1.680057 9 F px
# 285 1.313057 10 F dxx 126 -1.298248 5 C s
#
# Vector 268 Occ=0.000000D+00 E= 4.087640D+00
# MO Center= -3.2D+00, -1.4D+00, -3.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.067973 5 C s 12 -0.974539 1 C py
# 217 0.908921 8 C s 213 -0.778804 8 C s
# 72 -0.753280 3 C s 155 -0.739107 6 F s
# 348 0.694639 14 H py 345 -0.666039 14 H py
# 13 0.647134 1 C pz 326 0.630837 12 H pz
#
# Vector 269 Occ=0.000000D+00 E= 4.101075D+00
# MO Center= -3.2D+00, -7.3D-01, -7.5D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.441023 5 C s 13 -1.165752 1 C pz
# 72 -1.098606 3 C s 10 0.986861 1 C s
# 44 0.942178 2 O px 217 0.932418 8 C s
# 271 0.895014 10 F s 39 -0.875240 2 O s
# 336 -0.849862 13 H pz 339 0.844157 13 H pz
#
# Vector 270 Occ=0.000000D+00 E= 4.137965D+00
# MO Center= 5.2D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 6.078940 6 F s 242 -3.326742 9 F s
# 184 -3.230026 7 F s 217 -3.203152 8 C s
# 130 3.054167 5 C s 213 2.973468 8 C s
# 10 2.519214 1 C s 271 -2.485175 10 F s
# 129 1.662725 5 C pz 158 1.658934 6 F pz
#
# Vector 271 Occ=0.000000D+00 E= 4.150525D+00
# MO Center= 6.9D-01, 1.5D-01, 7.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.752180 5 C s 184 6.779259 7 F s
# 217 -5.567782 8 C s 126 -4.777795 5 C s
# 72 -3.289975 3 C s 128 -2.187767 5 C py
# 271 -1.945905 10 F s 73 -1.936004 3 C px
# 186 -1.939507 7 F py 352 -1.910150 15 H s
#
# Vector 272 Occ=0.000000D+00 E= 4.176465D+00
# MO Center= -1.8D+00, -7.0D-01, -2.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.541253 7 F s 68 2.892612 3 C s
# 130 2.778757 5 C s 39 -2.239220 2 O s
# 10 2.171562 1 C s 43 -2.077736 2 O s
# 213 -1.900017 8 C s 128 -1.699734 5 C py
# 72 -1.543705 3 C s 186 -1.239549 7 F py
#
# Vector 273 Occ=0.000000D+00 E= 4.228534D+00
# MO Center= 1.2D+00, -8.2D-01, 7.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 4.834940 10 F s 242 4.624658 9 F s
# 213 -3.498537 8 C s 130 -3.422455 5 C s
# 217 2.616986 8 C s 352 -2.050563 15 H s
# 300 1.669646 11 O s 72 1.364090 3 C s
# 285 -1.206000 10 F dxx 261 -1.190759 9 F dzz
#
# Vector 274 Occ=0.000000D+00 E= 4.246529D+00
# MO Center= 2.4D-01, 1.6D-01, -3.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.772693 5 C s 126 -6.854614 5 C s
# 155 5.844232 6 F s 184 4.595337 7 F s
# 217 -3.609176 8 C s 72 -3.206186 3 C s
# 271 2.888822 10 F s 68 2.288395 3 C s
# 213 -2.204953 8 C s 242 1.800396 9 F s
#
# Vector 275 Occ=0.000000D+00 E= 4.275122D+00
# MO Center= 9.1D-01, 1.0D-01, 4.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.719923 3 C s 271 -2.147526 10 F s
# 217 -1.693851 8 C s 275 1.551202 10 F s
# 126 1.541468 5 C s 68 -1.515832 3 C s
# 65 1.163600 3 C px 290 1.148186 10 F dzz
# 246 -1.080728 9 F s 123 1.068902 5 C px
#
# Vector 276 Occ=0.000000D+00 E= 4.350287D+00
# MO Center= 3.2D-01, 6.3D-01, 5.1D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.306473 5 C s 72 -4.950482 3 C s
# 68 -3.721320 3 C s 184 3.225808 7 F s
# 213 2.460221 8 C s 217 -2.081915 8 C s
# 188 -1.892597 7 F s 133 1.650500 5 C pz
# 275 -1.539347 10 F s 123 1.514544 5 C px
#
# Vector 277 Occ=0.000000D+00 E= 4.388073D+00
# MO Center= 6.4D-01, 1.1D-01, -1.0D+00, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.493137 5 C s 72 -4.422783 3 C s
# 217 -4.355057 8 C s 155 4.301522 6 F s
# 68 -3.647967 3 C s 159 -3.338114 6 F s
# 126 2.731778 5 C s 174 -1.812720 6 F dzz
# 184 -1.762845 7 F s 132 -1.687989 5 C py
#
# Vector 278 Occ=0.000000D+00 E= 4.416210D+00
# MO Center= 8.7D-01, 4.5D-01, 6.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.865391 5 C s 217 -6.281718 8 C s
# 126 4.158720 5 C s 213 -3.480535 8 C s
# 184 3.025553 7 F s 72 -2.882805 3 C s
# 155 -2.197952 6 F s 188 -2.193953 7 F s
# 133 1.988775 5 C pz 73 -1.801169 3 C px
#
# Vector 279 Occ=0.000000D+00 E= 4.480933D+00
# MO Center= -2.8D+00, -9.4D-01, -4.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.476361 1 C s 97 2.804766 4 O s
# 6 -2.756840 1 C s 130 -2.523515 5 C s
# 72 2.397476 3 C s 29 -2.017518 1 C dzz
# 14 -1.926597 1 C s 27 -1.928652 1 C dyy
# 43 -1.725409 2 O s 44 1.475646 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.014359D+00
# MO Center= -2.6D+00, -6.8D-01, -2.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.799224 1 C pz 126 0.756978 5 C s
# 346 0.707483 14 H pz 38 0.679545 2 O pz
# 42 -0.668983 2 O pz 8 -0.624596 1 C py
# 331 0.610102 13 H s 19 0.598989 1 C dxy
# 23 0.586383 1 C dzz 341 -0.589057 14 H s
#
# Vector 281 Occ=0.000000D+00 E= 5.014577D+00
# MO Center= -2.3D+00, -7.0D-01, -3.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.893044 2 O pz 37 -0.724151 2 O py
# 126 0.725666 5 C s 9 -0.718507 1 C pz
# 34 -0.711446 2 O pz 341 0.649344 14 H s
# 42 -0.627551 2 O pz 331 -0.625158 13 H s
# 8 0.612162 1 C py 33 0.580134 2 O py
#
# Vector 282 Occ=0.000000D+00 E= 5.058272D+00
# MO Center= -2.8D+00, -7.4D-01, -2.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.152174 3 C s 130 -2.701233 5 C s
# 73 1.693549 3 C px 131 1.402266 5 C px
# 321 -1.148724 12 H s 217 -1.126421 8 C s
# 8 -1.111440 1 C py 22 0.994568 1 C dyz
# 126 0.984899 5 C s 9 -0.885311 1 C pz
#
# Vector 283 Occ=0.000000D+00 E= 5.068037D+00
# MO Center= -2.0D+00, 2.3D-01, 3.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.842897 5 C s 126 1.781873 5 C s
# 72 -1.632398 3 C s 73 -1.204613 3 C px
# 217 -1.077676 8 C s 155 -1.034307 6 F s
# 96 0.987439 4 O pz 92 -0.780879 4 O pz
# 95 -0.741067 4 O py 97 -0.743430 4 O s
#
# Vector 284 Occ=0.000000D+00 E= 5.096177D+00
# MO Center= 9.1D-01, -1.5D+00, 5.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.300269 3 C s 130 -2.738457 5 C s
# 73 1.484599 3 C px 214 1.382066 8 C px
# 299 -1.294602 11 O pz 216 -1.237092 8 C pz
# 97 -1.207605 4 O s 131 1.207932 5 C px
# 217 -1.093272 8 C s 275 1.056857 10 F s
#
# Vector 285 Occ=0.000000D+00 E= 5.312857D+00
# MO Center= -1.7D+00, 8.0D-01, 5.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.086151 3 C s 130 -5.972379 5 C s
# 73 3.752908 3 C px 39 -2.208843 2 O s
# 69 -2.197362 3 C px 131 1.920072 5 C px
# 126 1.709978 5 C s 14 1.666875 1 C s
# 217 -1.540654 8 C s 94 -1.420993 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.451643D+00
# MO Center= -1.8D+00, -6.5D-01, -5.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.126635 3 C s 43 -2.207657 2 O s
# 130 1.702043 5 C s 10 1.539767 1 C s
# 36 -1.264682 2 O px 128 1.171751 5 C py
# 101 -1.155039 4 O s 72 1.120089 3 C s
# 217 -1.026611 8 C s 97 -0.965283 4 O s
#
# Vector 287 Occ=0.000000D+00 E= 5.577610D+00
# MO Center= 1.1D+00, -1.3D+00, 5.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.463141 8 C s 126 -2.195373 5 C s
# 209 -1.739291 8 C s 72 -1.625618 3 C s
# 128 1.407063 5 C py 230 -1.387285 8 C dyy
# 246 -1.287170 9 F s 275 -1.273861 10 F s
# 297 1.272759 11 O px 211 1.238407 8 C py
#
# Vector 288 Occ=0.000000D+00 E= 5.807311D+00
# MO Center= -1.5D+00, -2.8D-01, -4.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.458741 3 C s 130 2.549536 5 C s
# 72 -2.096275 3 C s 64 -2.077485 3 C s
# 213 -2.022626 8 C s 85 -1.295819 3 C dyy
# 37 1.223100 2 O py 36 1.101257 2 O px
# 86 -1.101639 3 C dyz 73 -0.989768 3 C px
#
# Vector 289 Occ=0.000000D+00 E= 6.009171D+00
# MO Center= 1.2D+00, -1.4D+00, 5.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 1.660728 8 C s 298 1.471340 11 O py
# 130 -1.204717 5 C s 213 1.075401 8 C s
# 209 -0.977680 8 C s 351 0.957820 15 H s
# 297 -0.946579 11 O px 299 -0.912623 11 O pz
# 315 0.906309 11 O dxy 294 -0.894605 11 O py
#
# Vector 290 Occ=0.000000D+00 E= 6.245863D+00
# MO Center= -1.4D+00, 6.2D-01, 3.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.809980 3 C py 64 1.783909 3 C s
# 67 1.781305 3 C pz 96 1.425042 4 O pz
# 95 1.336510 4 O py 84 -1.200121 3 C dxz
# 83 -1.178479 3 C dxy 115 -1.127723 4 O dyz
# 68 -1.021923 3 C s 87 0.991262 3 C dzz
#
# Vector 291 Occ=0.000000D+00 E= 6.331579D+00
# MO Center= 1.9D+00, 1.4D-01, 4.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.509993 5 C s 72 -3.989636 3 C s
# 131 -1.312292 5 C px 240 1.185594 9 F py
# 68 -1.076908 3 C s 73 -1.055552 3 C px
# 10 -0.970655 1 C s 236 -0.953034 9 F py
# 43 0.880921 2 O s 244 -0.834897 9 F py
#
# Vector 292 Occ=0.000000D+00 E= 6.346317D+00
# MO Center= 1.5D+00, 7.9D-01, 1.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.952965 9 F pz 130 -0.852164 5 C s
# 183 -0.768633 7 F pz 237 -0.761108 9 F pz
# 73 0.748284 3 C px 14 0.705261 1 C s
# 74 0.678621 3 C py 245 -0.673071 9 F pz
# 268 -0.631488 10 F px 181 0.624228 7 F px
#
# Vector 293 Occ=0.000000D+00 E= 6.369189D+00
# MO Center= 1.3D+00, 2.9D-01, 3.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.462146 3 C s 217 -1.676991 8 C s
# 304 1.183531 11 O s 214 1.164178 8 C px
# 131 1.074112 5 C px 215 0.972365 8 C py
# 128 -0.945310 5 C py 68 0.871453 3 C s
# 268 0.855639 10 F px 300 0.837297 11 O s
#
# Vector 294 Occ=0.000000D+00 E= 6.409145D+00
# MO Center= 1.2D+00, 1.0D+00, -7.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.798884 5 C s 126 1.676852 5 C s
# 217 -1.274454 8 C s 183 -1.155596 7 F pz
# 159 -1.124314 6 F s 68 -1.109358 3 C s
# 129 -0.995141 5 C pz 179 0.909413 7 F pz
# 187 0.853860 7 F pz 241 -0.763700 9 F pz
#
# Vector 295 Occ=0.000000D+00 E= 6.415370D+00
# MO Center= 5.9D-01, 6.2D-01, -7.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.862179 5 C s 72 -3.279874 3 C s
# 73 -1.751849 3 C px 131 -1.477831 5 C px
# 159 -1.193890 6 F s 14 -1.145826 1 C s
# 152 1.109666 6 F px 74 -0.997417 3 C py
# 129 -0.902398 5 C pz 148 -0.872453 6 F px
#
# Vector 296 Occ=0.000000D+00 E= 6.420175D+00
# MO Center= 8.3D-01, 4.9D-02, -9.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 128 1.495505 5 C py 153 1.341889 6 F py
# 188 -1.157431 7 F s 149 -1.049922 6 F py
# 157 -1.018270 6 F py 275 -0.821149 10 F s
# 130 0.811332 5 C s 43 -0.771126 2 O s
# 10 0.761319 1 C s 184 -0.751513 7 F s
#
# Vector 297 Occ=0.000000D+00 E= 6.451725D+00
# MO Center= 1.3D+00, 6.5D-01, 6.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.976382 6 F s 268 -0.881328 10 F px
# 131 0.869750 5 C px 129 0.849279 5 C pz
# 130 0.823925 5 C s 217 -0.782442 8 C s
# 214 -0.761999 8 C px 69 -0.756470 3 C px
# 219 -0.753986 8 C py 97 -0.739344 4 O s
#
# Vector 298 Occ=0.000000D+00 E= 6.491227D+00
# MO Center= 1.1D+00, 6.1D-01, -4.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.585761 8 C s 127 1.179271 5 C px
# 246 -1.055884 9 F s 68 0.983380 3 C s
# 152 0.960301 6 F px 184 -0.901284 7 F s
# 215 0.902531 8 C py 131 -0.892773 5 C px
# 181 0.881193 7 F px 128 0.850410 5 C py
#
# Vector 299 Occ=0.000000D+00 E= 6.597614D+00
# MO Center= 6.2D-01, 6.6D-01, -7.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.261365 5 C s 72 -5.187643 3 C s
# 126 5.136402 5 C s 68 -2.968812 3 C s
# 213 2.106050 8 C s 73 -1.716162 3 C px
# 159 -1.473768 6 F s 122 -1.412171 5 C s
# 69 -1.368582 3 C px 131 -1.338327 5 C px
#
# Vector 300 Occ=0.000000D+00 E= 6.620733D+00
# MO Center= 1.7D+00, 1.1D-01, 5.8D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.789192 5 C s 217 -3.346965 8 C s
# 213 -3.120555 8 C s 239 1.072796 9 F px
# 126 1.002017 5 C s 270 0.927214 10 F pz
# 246 0.917271 9 F s 235 -0.804649 9 F px
# 275 0.787652 10 F s 242 0.782189 9 F s
#
# Vector 301 Occ=0.000000D+00 E= 6.717088D+00
# MO Center= 1.4D+00, -9.5D-02, 8.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.422492 3 C s 270 1.083426 10 F pz
# 126 -0.998465 5 C s 43 -0.926281 2 O s
# 239 -0.914373 9 F px 266 -0.803717 10 F pz
# 39 -0.774330 2 O s 216 -0.713441 8 C pz
# 10 0.694560 1 C s 235 0.686530 9 F px
#
# Vector 302 Occ=0.000000D+00 E= 6.759624D+00
# MO Center= -1.2D+00, 5.3D-01, 1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.646984 8 C s 126 -1.198484 5 C s
# 107 -0.895907 4 O dxz 108 0.599816 4 O dyy
# 130 -0.530230 5 C s 109 -0.498804 4 O dyz
# 52 -0.482078 2 O dzz 113 0.465689 4 O dxz
# 300 -0.466325 11 O s 182 -0.443836 7 F py
#
# Vector 303 Occ=0.000000D+00 E= 6.799528D+00
# MO Center= -5.8D-02, 8.4D-01, -3.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 -0.983600 7 F py 126 0.960703 5 C s
# 154 -0.844709 6 F pz 106 -0.760509 4 O dxy
# 107 0.748367 4 O dxz 178 0.716327 7 F py
# 150 0.628135 6 F pz 188 -0.593806 7 F s
# 186 0.564822 7 F py 132 0.557754 5 C py
#
# Vector 304 Occ=0.000000D+00 E= 6.887361D+00
# MO Center= -1.2D+00, 5.3D-01, 5.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.002682 1 C s 126 1.451547 5 C s
# 43 -1.237537 2 O s 106 1.207480 4 O dxy
# 109 0.845042 4 O dyz 39 -0.789231 2 O s
# 112 -0.792863 4 O dxy 70 -0.700405 3 C py
# 184 -0.654839 7 F s 83 0.598197 3 C dxy
#
# Vector 305 Occ=0.000000D+00 E= 6.922289D+00
# MO Center= -9.0D-01, -3.2D-01, 1.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.261164 5 C s 213 -1.001443 8 C s
# 39 -0.958048 2 O s 70 -0.832937 3 C py
# 49 0.811307 2 O dxz 68 0.762237 3 C s
# 10 0.731466 1 C s 130 0.715316 5 C s
# 43 -0.662929 2 O s 129 0.650948 5 C pz
#
# Vector 306 Occ=0.000000D+00 E= 6.964598D+00
# MO Center= -4.8D-02, -8.2D-01, 8.2D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.666591 5 C s 213 -1.344034 8 C s
# 128 -1.200256 5 C py 155 -1.178879 6 F s
# 217 -1.157099 8 C s 68 -1.006511 3 C s
# 71 0.853505 3 C pz 39 0.841240 2 O s
# 49 0.712827 2 O dxz 72 0.704269 3 C s
#
# Vector 307 Occ=0.000000D+00 E= 6.991529D+00
# MO Center= -1.5D+00, -3.5D-01, -3.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 0.917918 8 C s 52 0.827853 2 O dzz
# 50 -0.708587 2 O dyy 48 0.689179 2 O dxy
# 58 -0.618361 2 O dzz 56 0.471603 2 O dyy
# 54 -0.467141 2 O dxy 108 0.455612 4 O dyy
# 84 -0.439211 3 C dxz 41 0.415717 2 O py
#
# Vector 308 Occ=0.000000D+00 E= 7.050110D+00
# MO Center= -1.1D+00, -3.3D-01, -3.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.485373 2 O s 68 -1.149095 3 C s
# 213 1.116761 8 C s 83 -1.072347 3 C dxy
# 51 -1.027871 2 O dyz 43 0.962533 2 O s
# 49 0.927985 2 O dxz 42 0.830362 2 O pz
# 57 0.790634 2 O dyz 130 -0.763835 5 C s
#
# Vector 309 Occ=0.000000D+00 E= 7.071084D+00
# MO Center= 3.4D-01, -1.1D+00, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.664681 2 O s 312 1.222193 11 O dyz
# 68 -1.132622 3 C s 213 1.030254 8 C s
# 214 -0.964238 8 C px 126 -0.947203 5 C s
# 318 -0.948276 11 O dyz 216 0.879175 8 C pz
# 51 -0.792795 2 O dyz 309 -0.792779 11 O dxy
#
# Vector 310 Occ=0.000000D+00 E= 7.080814D+00
# MO Center= 8.5D-01, -1.3D+00, 4.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.826463 11 O s 126 1.706671 5 C s
# 213 1.478956 8 C s 351 -1.448510 15 H s
# 310 -1.405319 11 O dxz 301 1.181656 11 O px
# 230 -1.060611 8 C dyy 316 1.045065 11 O dxz
# 209 -0.972005 8 C s 303 0.813922 11 O pz
#
# Vector 311 Occ=0.000000D+00 E= 7.140184D+00
# MO Center= -1.3D+00, 1.3D-01, 2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.788890 2 O s 72 0.775745 3 C s
# 85 -0.743621 3 C dyy 106 -0.723215 4 O dxy
# 217 -0.709151 8 C s 300 -0.697509 11 O s
# 110 -0.693562 4 O dzz 213 -0.689126 8 C s
# 126 -0.601623 5 C s 49 -0.591412 2 O dxz
#
# Vector 312 Occ=0.000000D+00 E= 7.245899D+00
# MO Center= -1.8D-01, -4.8D-01, 5.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.289543 11 O s 126 -3.229240 5 C s
# 97 3.083202 4 O s 68 1.917906 3 C s
# 217 -1.611839 8 C s 215 1.544669 8 C py
# 43 -1.412468 2 O s 130 1.273331 5 C s
# 302 1.243061 11 O py 70 -1.213263 3 C py
#
# Vector 313 Occ=0.000000D+00 E= 7.276951D+00
# MO Center= -5.2D-01, -2.2D-01, 5.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.744442 4 O s 300 -3.505431 11 O s
# 130 -3.132017 5 C s 72 1.954874 3 C s
# 70 -1.786439 3 C py 71 -1.643686 3 C pz
# 43 -1.456868 2 O s 39 -1.441135 2 O s
# 215 -1.431202 8 C py 302 -1.393187 11 O py
#
# Vector 314 Occ=0.000000D+00 E= 7.327852D+00
# MO Center= -1.6D+00, 4.1D-01, 2.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.389685 4 O s 39 2.873812 2 O s
# 82 -2.393401 3 C dxx 99 -1.719173 4 O py
# 64 -1.701287 3 C s 87 -1.661140 3 C dzz
# 126 -1.614103 5 C s 115 1.509713 4 O dyz
# 84 1.497216 3 C dxz 14 -1.475109 1 C s
#
# Vector 315 Occ=0.000000D+00 E= 7.439450D+00
# MO Center= 7.6D-01, -1.5D+00, 4.2D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 1.998084 15 H s 302 1.578715 11 O py
# 315 1.260126 11 O dxy 217 -1.238505 8 C s
# 309 -1.196745 11 O dxy 304 1.169092 11 O s
# 310 1.007324 11 O dxz 316 -0.997846 11 O dxz
# 318 0.846831 11 O dyz 312 -0.835358 11 O dyz
#
# Vector 316 Occ=0.000000D+00 E= 7.441605D+00
# MO Center= -1.7D+00, -4.9D-01, -4.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.985320 3 C s 39 1.973104 2 O s
# 86 -1.753984 3 C dyz 217 -1.697494 8 C s
# 40 1.604935 2 O px 54 1.571176 2 O dxy
# 213 1.577149 8 C s 126 -1.563453 5 C s
# 85 -1.480064 3 C dyy 48 -1.379834 2 O dxy
#
# Vector 317 Occ=0.000000D+00 E= 7.500279D+00
# MO Center= -1.5D+00, -7.4D-01, -5.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.702597 5 C s 130 -1.639473 5 C s
# 6 1.400049 1 C s 217 1.265290 8 C s
# 83 -1.234966 3 C dxy 40 1.145580 2 O px
# 97 -1.150742 4 O s 53 -1.095645 2 O dxx
# 41 1.084493 2 O py 70 1.036333 3 C py
#
# Vector 318 Occ=0.000000D+00 E= 8.697169D+00
# MO Center= 1.2D+00, -1.6D-01, 4.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.479703 8 C s 126 -5.142285 5 C s
# 209 4.452420 8 C s 230 -3.350654 8 C dyy
# 227 -3.257226 8 C dxx 232 -3.256459 8 C dzz
# 224 -2.973558 8 C dyy 221 -2.934688 8 C dxx
# 226 -2.936909 8 C dzz 130 1.766866 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.748685D+00
# MO Center= 3.9D-01, 4.4D-01, -3.7D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.363649 5 C s 122 4.521347 5 C s
# 68 -4.232808 3 C s 143 -3.309872 5 C dyy
# 145 -3.241700 5 C dzz 140 -3.219113 5 C dxx
# 134 -2.953708 5 C dxx 137 -2.948708 5 C dyy
# 139 -2.958408 5 C dzz 213 2.193862 8 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.789578D+00
# MO Center= -3.1D+00, -1.0D+00, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.935493 1 C s 6 5.572627 1 C s
# 18 -3.209074 1 C dxx 21 -3.196157 1 C dyy
# 23 -3.199930 1 C dzz 27 -3.144694 1 C dyy
# 29 -3.138528 1 C dzz 24 -2.991656 1 C dxx
# 43 -2.025246 2 O s 2 -1.811908 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.828277D+00
# MO Center= -1.0D+00, 3.4D-01, 1.1D-03, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.034751 3 C s 64 5.249741 3 C s
# 87 -3.010243 3 C dzz 76 -2.993639 3 C dxx
# 79 -2.999529 3 C dyy 81 -3.001659 3 C dzz
# 85 -2.967876 3 C dyy 82 -2.875533 3 C dxx
# 43 -1.846562 2 O s 60 -1.689557 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.028285D+00
# MO Center= 1.9D+00, 1.3D-01, 7.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.866419 10 F dxy 254 -0.776286 9 F dyz
# 68 -0.697858 3 C s 126 -0.616738 5 C s
# 283 -0.563584 10 F dyz 255 0.551797 9 F dzz
# 253 -0.512263 9 F dyy 155 -0.445296 6 F s
# 279 -0.425161 10 F dxx 286 -0.414766 10 F dxy
#
# Vector 323 Occ=0.000000D+00 E= 9.041568D+00
# MO Center= 6.9D-01, 8.8D-01, -9.5D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.282354 6 F dxy 194 1.235044 7 F dxz
# 72 0.642506 3 C s 215 0.633577 8 C py
# 170 -0.623949 6 F dxy 300 0.609923 11 O s
# 200 -0.598317 7 F dxz 130 -0.469198 5 C s
# 271 -0.464198 10 F s 10 0.413606 1 C s
#
# Vector 324 Occ=0.000000D+00 E= 9.066208D+00
# MO Center= 1.5D+00, 4.7D-01, 4.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 1.012110 9 F dyz 280 -0.814961 10 F dxy
# 68 -0.770419 3 C s 64 -0.586133 3 C s
# 260 -0.503993 9 F dyz 72 -0.454727 3 C s
# 197 -0.443785 7 F dzz 192 0.434840 7 F dxx
# 129 0.420109 5 C pz 286 0.408229 10 F dxy
#
# Vector 325 Occ=0.000000D+00 E= 9.100596D+00
# MO Center= 7.9D-01, 4.7D-01, -6.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.761469 3 C s 163 -0.681188 6 F dxx
# 166 0.650340 6 F dyy 64 0.615782 3 C s
# 39 0.579914 2 O s 97 -0.547093 4 O s
# 70 0.492038 3 C py 215 0.446161 8 C py
# 254 -0.421337 9 F dyz 71 0.410813 3 C pz
#
# Vector 326 Occ=0.000000D+00 E= 9.151399D+00
# MO Center= 1.4D+00, 6.8D-01, -1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.381694 5 C s 213 1.178797 8 C s
# 254 -0.933871 9 F dyz 126 0.756240 5 C s
# 72 -0.712269 3 C s 251 -0.624307 9 F dxy
# 194 0.603386 7 F dxz 196 0.555905 7 F dyz
# 275 -0.546024 10 F s 260 0.498754 9 F dyz
#
# Vector 327 Occ=0.000000D+00 E= 9.153780D+00
# MO Center= 1.1D+00, 6.5D-01, -2.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.062631 5 C s 213 -1.678848 8 C s
# 122 -1.054565 5 C s 280 -0.971088 10 F dxy
# 209 0.790784 8 C s 194 -0.646586 7 F dxz
# 167 -0.547199 6 F dyz 254 -0.537974 9 F dyz
# 164 0.522316 6 F dxy 286 0.514360 10 F dxy
#
# Vector 328 Occ=0.000000D+00 E= 9.163884D+00
# MO Center= 1.6D+00, 1.6D-01, 3.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.367929 5 C s 130 1.005997 5 C s
# 188 -0.750034 7 F s 281 0.700297 10 F dxz
# 164 -0.684132 6 F dxy 217 -0.687192 8 C s
# 68 0.622190 3 C s 253 -0.590079 9 F dyy
# 255 0.552654 9 F dzz 122 -0.508127 5 C s
#
# Vector 329 Occ=0.000000D+00 E= 9.186656D+00
# MO Center= 6.3D-01, 7.9D-01, -9.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.058241 8 C s 64 1.004377 3 C s
# 194 0.968628 7 F dxz 72 0.953546 3 C s
# 10 -0.922817 1 C s 126 0.925789 5 C s
# 217 -0.881608 8 C s 167 -0.868466 6 F dyz
# 164 -0.849823 6 F dxy 209 -0.838836 8 C s
#
# Vector 330 Occ=0.000000D+00 E= 9.191620D+00
# MO Center= 1.4D+00, 4.5D-01, 2.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.825226 10 F dxy 196 0.813883 7 F dyz
# 281 0.742988 10 F dxz 252 -0.669874 9 F dxz
# 126 -0.551669 5 C s 254 0.545154 9 F dyz
# 129 -0.539388 5 C pz 167 -0.526255 6 F dyz
# 213 -0.527027 8 C s 216 0.515957 8 C pz
#
# Vector 331 Occ=0.000000D+00 E= 9.219950D+00
# MO Center= 1.3D+00, 5.1D-01, 1.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.071607 5 C s 68 1.036302 3 C s
# 130 0.930210 5 C s 281 -0.878896 10 F dxz
# 252 0.852874 9 F dxz 196 0.797724 7 F dyz
# 128 -0.686104 5 C py 129 -0.591018 5 C pz
# 64 -0.582015 3 C s 184 0.568641 7 F s
#
# Vector 332 Occ=0.000000D+00 E= 9.335991D+00
# MO Center= 1.0D+00, 4.0D-01, -1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 1.017630 6 F dxz 68 0.763934 3 C s
# 283 0.691857 10 F dyz 127 0.661395 5 C px
# 171 -0.631037 6 F dxz 215 -0.543791 8 C py
# 193 -0.528849 7 F dxy 194 -0.504273 7 F dxz
# 164 0.492070 6 F dxy 254 -0.457599 9 F dyz
#
# Vector 333 Occ=0.000000D+00 E= 9.416710D+00
# MO Center= 1.8D+00, 3.3D-01, -7.1D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 251 -1.228781 9 F dxy 126 1.183338 5 C s
# 213 1.121794 8 C s 257 0.808043 9 F dxy
# 193 -0.741003 7 F dxy 122 -0.702894 5 C s
# 165 0.670377 6 F dxz 300 -0.640653 11 O s
# 252 0.515702 9 F dxz 127 0.509781 5 C px
#
# Vector 334 Occ=0.000000D+00 E= 9.426660D+00
# MO Center= 1.2D+00, 9.3D-01, 1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 -1.311281 7 F dxy 72 1.257757 3 C s
# 130 -1.189314 5 C s 126 0.918172 5 C s
# 199 0.888547 7 F dxy 97 0.875853 4 O s
# 231 0.834394 8 C dyz 251 0.830529 9 F dxy
# 141 0.817379 5 C dxy 228 -0.654488 8 C dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.527818D+00
# MO Center= 1.1D+00, 3.7D-01, 7.7D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.256939 3 C s 142 -1.139570 5 C dxz
# 97 -1.122457 4 O s 141 -1.118226 5 C dxy
# 165 1.095576 6 F dxz 39 1.066881 2 O s
# 83 -1.022361 3 C dxy 130 -0.875837 5 C s
# 171 -0.819871 6 F dxz 126 0.800584 5 C s
#
# Vector 336 Occ=0.000000D+00 E= 9.584032D+00
# MO Center= 7.6D-01, 8.6D-01, -7.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.793051 8 C s 126 -1.376975 5 C s
# 196 -1.267751 7 F dyz 144 1.186755 5 C dyz
# 202 0.952436 7 F dyz 167 -0.734341 6 F dyz
# 232 -0.576787 8 C dzz 140 0.570708 5 C dxx
# 72 0.567020 3 C s 173 0.556345 6 F dyz
#
# Vector 337 Occ=0.000000D+00 E= 9.627305D+00
# MO Center= 1.5D+00, 2.6D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.389399 5 C s 281 1.151017 10 F dxz
# 229 -1.001139 8 C dxz 228 -0.979059 8 C dxy
# 287 -0.889958 10 F dxz 141 -0.769754 5 C dxy
# 300 -0.697681 11 O s 122 -0.652770 5 C s
# 251 0.647960 9 F dxy 145 -0.609885 5 C dzz
#
# Vector 338 Occ=0.000000D+00 E= 9.788266D+00
# MO Center= 9.3D-01, 2.5D-01, 7.0D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.652086 8 C s 126 -2.307006 5 C s
# 130 2.202501 5 C s 271 2.173065 10 F s
# 155 -2.045332 6 F s 129 -1.495618 5 C pz
# 216 -1.287237 8 C pz 232 -1.227630 8 C dzz
# 145 1.167486 5 C dzz 274 -1.140529 10 F pz
#
# Vector 339 Occ=0.000000D+00 E= 9.823385D+00
# MO Center= 2.1D+00, 2.4D-01, -2.0D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.008424 9 F s 213 1.954879 8 C s
# 214 -1.598778 8 C px 227 -1.585059 8 C dxx
# 243 -1.518079 9 F px 126 1.434069 5 C s
# 184 1.417289 7 F s 68 -1.408157 3 C s
# 252 0.981577 9 F dxz 130 0.924323 5 C s
#
# Vector 340 Occ=0.000000D+00 E= 9.833812D+00
# MO Center= 1.0D+00, 5.6D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.244537 5 C s 213 -1.788353 8 C s
# 271 1.732937 10 F s 184 1.711167 7 F s
# 72 1.572528 3 C s 155 1.577680 6 F s
# 143 -1.483920 5 C dyy 145 -1.444560 5 C dzz
# 130 -1.287487 5 C s 214 1.096987 8 C px
#
# Vector 341 Occ=0.000000D+00 E= 9.839791D+00
# MO Center= 8.4D-01, 1.0D+00, -1.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -2.807375 8 C s 184 2.675831 7 F s
# 126 2.290618 5 C s 128 -2.117358 5 C py
# 155 -1.819352 6 F s 186 -1.361213 7 F py
# 271 -1.306308 10 F s 143 -1.294605 5 C dyy
# 124 -0.959243 5 C py 232 0.886341 8 C dzz
#
# Vector 342 Occ=0.000000D+00 E= 1.774414D+01
# MO Center= -1.2D+00, -1.6D-01, 9.9D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.978928 2 O s 93 4.927757 4 O s
# 39 4.403662 2 O s 97 3.903360 4 O s
# 296 3.137980 11 O s 72 3.033956 3 C s
# 217 -3.014523 8 C s 130 2.615775 5 C s
# 300 2.479083 11 O s 47 -2.167379 2 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.780883D+01
# MO Center= 5.2D-01, -1.4D+00, 3.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.865462 11 O s 300 6.210212 11 O s
# 217 4.031733 8 C s 35 -3.066973 2 O s
# 308 -2.996532 11 O dxx 311 -3.011277 11 O dyy
# 313 -3.001809 11 O dzz 304 -2.903193 11 O s
# 314 -2.573520 11 O dxx 319 -2.567506 11 O dzz
#
# Vector 344 Occ=0.000000D+00 E= 1.791626D+01
# MO Center= -1.6D+00, 2.4D-01, 1.5D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.706709 4 O s 93 5.555479 4 O s
# 39 -5.392339 2 O s 35 -4.794848 2 O s
# 105 -2.498381 4 O dxx 108 -2.497948 4 O dyy
# 110 -2.498546 4 O dzz 111 -2.205838 4 O dxx
# 50 2.164755 2 O dyy 114 -2.174618 4 O dyy
#
# Vector 345 Occ=0.000000D+00 E= 2.298587D+01
# MO Center= 2.0D+00, 9.5D-02, 5.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.286110 9 F s 267 -5.139398 10 F s
# 242 4.468671 9 F s 271 -3.575981 10 F s
# 250 -2.526620 9 F dxx 253 -2.516229 9 F dyy
# 255 -2.527186 9 F dzz 72 2.202650 3 C s
# 259 -2.119589 9 F dyy 151 2.087973 6 F s
#
# Vector 346 Occ=0.000000D+00 E= 2.318938D+01
# MO Center= 1.0D+00, 8.6D-01, -4.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.521042 7 F s 184 4.811970 7 F s
# 151 -4.265567 6 F s 238 3.603067 9 F s
# 155 -3.482702 6 F s 242 2.782247 9 F s
# 267 2.559348 10 F s 195 -2.287607 7 F dyy
# 192 -2.268218 7 F dxx 197 -2.270890 7 F dzz
#
# Vector 347 Occ=0.000000D+00 E= 2.325624D+01
# MO Center= 1.4D+00, 3.9D-01, 6.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 6.047355 10 F s 130 -4.718296 5 C s
# 271 4.729205 10 F s 217 4.133803 8 C s
# 238 3.921423 9 F s 180 -3.046574 7 F s
# 242 3.041836 9 F s 151 2.861639 6 F s
# 155 2.679981 6 F s 279 -2.450083 10 F dxx
#
# Vector 348 Occ=0.000000D+00 E= 2.336499D+01
# MO Center= 6.5D-01, 7.8D-01, -1.1D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.774260 5 C s 151 6.143689 6 F s
# 72 -5.627464 3 C s 217 -5.401416 8 C s
# 180 5.362604 7 F s 155 5.047997 6 F s
# 184 4.303073 7 F s 126 -3.354654 5 C s
# 163 -2.511687 6 F dxx 166 -2.503907 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.526058D+01
# MO Center= -3.0D+00, -9.8D-01, -3.5D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.164991 1 C s 6 4.901751 1 C s
# 2 -4.473511 1 C s 27 -3.284838 1 C dyy
# 29 -3.227333 1 C dzz 24 -3.127896 1 C dxx
# 18 -2.733410 1 C dxx 21 -2.736280 1 C dyy
# 23 -2.742025 1 C dzz 1 2.509276 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.559471D+01
# MO Center= 1.3D-01, 1.7D-01, -2.4D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.934203 5 C s 213 6.702764 8 C s
# 68 4.859961 3 C s 64 3.304423 3 C s
# 118 -2.781378 5 C s 122 2.786567 5 C s
# 209 2.776722 8 C s 205 -2.595834 8 C s
# 60 -2.554475 3 C s 140 -2.310187 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.602698D+01
# MO Center= -5.1D-01, 1.9D-01, 3.2D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.893925 3 C s 213 -7.100945 8 C s
# 126 -3.995614 5 C s 60 -3.818000 3 C s
# 64 3.809372 3 C s 82 -3.200524 3 C dxx
# 87 -3.032423 3 C dzz 85 -2.981747 3 C dyy
# 43 -2.525062 2 O s 81 -2.364281 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.637275D+01
# MO Center= 7.5D-01, 1.3D-01, -6.3D-03, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.946264 5 C s 213 -11.374327 8 C s
# 118 -3.386883 5 C s 205 3.186781 8 C s
# 140 -3.136164 5 C dxx 143 -3.146364 5 C dyy
# 145 -3.102149 5 C dzz 227 2.934891 8 C dxx
# 232 2.921296 8 C dzz 230 2.885792 8 C dyy
#
# Vector 353 Occ=0.000000D+00 E= 6.749677D+01
# MO Center= -1.2D+00, 2.3D-01, 4.9D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.505999 4 O s 93 4.248617 4 O s
# 89 -3.514448 4 O s 72 2.957912 3 C s
# 130 2.870213 5 C s 217 -2.833095 8 C s
# 300 2.708696 11 O s 101 -2.461203 4 O s
# 296 2.425279 11 O s 39 2.361374 2 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.784632D+01
# MO Center= 3.6D-01, -1.2D+00, 3.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.155632 11 O s 217 4.867165 8 C s
# 296 4.593156 11 O s 292 -3.830576 11 O s
# 304 -3.087116 11 O s 72 -2.955271 3 C s
# 97 -2.555322 4 O s 291 2.372391 11 O s
# 314 -2.310465 11 O dxx 319 -2.302061 11 O dzz
#
# Vector 355 Occ=0.000000D+00 E= 6.814328D+01
# MO Center= -1.6D+00, -3.0D-01, -2.6D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.814101 2 O s 97 -5.389730 4 O s
# 35 4.320690 2 O s 31 -3.683171 2 O s
# 93 -2.566085 4 O s 53 -2.366601 2 O dxx
# 30 2.273290 2 O s 89 2.283537 4 O s
# 56 -2.248680 2 O dyy 58 -2.259324 2 O dzz
#
# Vector 356 Occ=0.000000D+00 E= 8.510274D+01
# MO Center= 2.0D+00, 9.8D-02, 6.2D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 3.836764 9 F s 242 3.834015 9 F s
# 267 -3.214885 10 F s 271 -3.147293 10 F s
# 234 -3.131545 9 F s 263 2.618391 10 F s
# 72 2.141086 3 C s 233 2.054805 9 F s
# 262 -1.718090 10 F s 259 -1.630492 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.586711D+01
# MO Center= 1.1D+00, 8.0D-01, -4.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.114225 7 F s 180 3.269425 7 F s
# 155 -3.110202 6 F s 176 -2.744165 7 F s
# 151 -2.706129 6 F s 242 2.554605 9 F s
# 238 2.356721 9 F s 147 2.225745 6 F s
# 234 -1.920775 9 F s 271 1.870307 10 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.607439D+01
# MO Center= 1.4D+00, 5.0D-01, 6.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.785052 5 C s 217 -4.443112 8 C s
# 271 -3.996494 10 F s 267 -3.662976 10 F s
# 263 2.970378 10 F s 242 -2.734233 9 F s
# 184 2.602609 7 F s 238 -2.526733 9 F s
# 180 2.344680 7 F s 155 -2.124154 6 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.642372D+01
# MO Center= 6.2D-01, 7.4D-01, -1.1D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.836283 5 C s 72 -5.313861 3 C s
# 217 -4.874194 8 C s 155 4.670611 6 F s
# 151 3.996307 6 F s 184 3.728687 7 F s
# 180 3.286800 7 F s 147 -3.267962 6 F s
# 126 -3.220580 5 C s 176 -2.675336 7 F s
#
#
# center of mass
# --------------
# x = 0.18245632 y = 0.09201324 z = -0.00317951
#
# moments of inertia (a.u.)
# ------------------
# 1072.986586471102 -113.797568578740 -187.354948640904
# -113.797568578740 2184.355225917053 -1.435466235597
# -187.354948640904 -1.435466235597 2213.581113839803
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.573475 -1.958783 -1.958783 3.344091
# 1 0 1 0 -1.397227 -1.247832 -1.247832 1.098438
# 1 0 0 1 0.089317 -0.054149 -0.054149 0.197615
#
# 2 2 0 0 -38.853383 -461.975272 -461.975272 885.097161
# 2 1 1 0 0.420828 -34.237937 -34.237937 68.896703
# 2 1 0 1 3.862739 -48.192861 -48.192861 100.248461
# 2 0 2 0 -43.955824 -165.353928 -165.353928 286.752031
# 2 0 1 1 -3.783833 -1.512987 -1.512987 -0.757858
# 2 0 0 2 -46.688863 -150.914280 -150.914280 255.139697
#
# Line search:
# step= 1.00 grad=-4.9D-06 hess= 1.5D-05 energy= -780.148086 mode=bracket
# new step= 0.16 predicted energy= -780.148097
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# Step 13
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -3.07350966 -1.01808193 -0.34836693
# 2 O 8.0000 -1.69494210 -0.73571059 -0.67691180
# 3 C 6.0000 -1.15871916 0.30037720 -0.04424787
# 4 O 8.0000 -1.70190386 1.01887523 0.74563190
# 5 C 6.0000 0.32753361 0.49147243 -0.44595026
# 6 F 9.0000 0.54702290 0.06373899 -1.71104066
# 7 F 9.0000 0.62069842 1.80642536 -0.38673335
# 8 C 6.0000 1.31227195 -0.25514170 0.49325511
# 9 F 9.0000 2.58334775 -0.02901918 0.06769027
# 10 F 9.0000 1.23273852 0.28588179 1.73902416
# 11 O 8.0000 1.01908141 -1.57353153 0.50517122
# 12 H 1.0000 -3.33862405 -1.88064231 -0.94875017
# 13 H 1.0000 -3.69806736 -0.16397905 -0.59774408
# 14 H 1.0000 -3.16441871 -1.23908739 0.71232526
# 15 H 1.0000 1.67106263 -2.04006912 1.04421981
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# F 18.998400
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 736.3826003196
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 3.3024185623 1.1494930415 0.2074644210
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 125.1
# Time prior to 1st pass: 125.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480580848 -1.52D+03 5.75D-05 1.49D-04 125.8
# d= 0,ls=0.0,diis 2 -780.1480826770 -2.46D-05 1.02D-05 7.47D-06 126.7
# d= 0,ls=0.0,diis 3 -780.1480813663 1.31D-06 6.60D-06 2.43D-05 127.4
# d= 0,ls=0.0,diis 4 -780.1480833551 -1.99D-06 3.78D-06 6.29D-07 128.1
# d= 0,ls=0.0,diis 5 -780.1480834123 -5.73D-08 1.08D-06 1.35D-07 128.9
#
#
# Total DFT energy = -780.148083412333
# One electron energy = -2541.093782780759
# Coulomb energy = 1115.442953467860
# Exchange-Corr. energy = -90.879854419051
# Nuclear repulsion energy = 736.382600319617
#
# Numeric. integr. density = 87.999989675632
#
# Total iterative time = 3.8s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.472799D+01
# MO Center= 2.6D+00, -2.9D-02, 6.8D-02, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548715 9 F s 234 0.466914 9 F s
# 242 0.025938 9 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.472695D+01
# MO Center= 5.5D-01, 6.4D-02, -1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548732 6 F s 147 0.466789 6 F s
# 130 0.034554 5 C s 155 0.029408 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.472658D+01
# MO Center= 1.2D+00, 2.9D-01, 1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548713 10 F s 263 0.466876 10 F s
# 271 0.026531 10 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.472591D+01
# MO Center= 6.2D-01, 1.8D+00, -3.9D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548739 7 F s 176 0.466802 7 F s
# 130 0.055963 5 C s 184 0.029366 7 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.921076D+01
# MO Center= -1.7D+00, -7.4D-01, -6.8D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552723 2 O s 31 0.463158 2 O s
# 39 0.041020 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.920579D+01
# MO Center= 1.0D+00, -1.6D+00, 5.1D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552707 11 O s 292 0.463191 11 O s
# 300 0.037978 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.915300D+01
# MO Center= -1.7D+00, 1.0D+00, 7.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552677 4 O s 89 0.463278 4 O s
# 97 0.043613 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043093D+01
# MO Center= 1.3D+00, -2.6D-01, 4.9D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565556 8 C s 205 0.453139 8 C s
# 213 0.094858 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.039085D+01
# MO Center= 3.3D-01, 4.9D-01, -4.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565483 5 C s 118 0.453042 5 C s
# 126 0.097427 5 C s 140 -0.025687 5 C dxx
# 143 -0.025358 5 C dyy
#
# Vector 10 Occ=2.000000D+00 E=-1.034186D+01
# MO Center= -1.2D+00, 3.0D-01, -4.4D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565263 3 C s 60 0.452965 3 C s
# 68 0.085423 3 C s 64 0.026097 3 C s
# 82 -0.025248 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.025101D+01
# MO Center= -3.1D+00, -1.0D+00, -3.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565234 1 C s 2 0.453163 1 C s
# 10 0.072479 1 C s 6 0.029081 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.313220D+00
# MO Center= 1.4D+00, 2.8D-01, 2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.297634 9 F s 267 0.282664 10 F s
# 242 0.227111 9 F s 271 0.218813 10 F s
# 180 0.213283 7 F s 151 0.199294 6 F s
# 209 0.181245 8 C s 184 0.168959 7 F s
# 155 0.159782 6 F s 122 0.132085 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.290013D+00
# MO Center= 9.4D-01, 5.6D-01, -3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.318976 6 F s 180 0.305019 7 F s
# 155 0.236248 6 F s 267 -0.227334 10 F s
# 184 0.226197 7 F s 238 -0.208573 9 F s
# 271 -0.164404 10 F s 242 -0.151564 9 F s
# 122 0.138461 5 C s 130 0.122012 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.239558D+00
# MO Center= 1.1D+00, 5.4D-01, -1.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 -0.314004 7 F s 151 0.292939 6 F s
# 238 0.284046 9 F s 267 -0.271138 10 F s
# 184 -0.230218 7 F s 155 0.214293 6 F s
# 242 0.200612 9 F s 271 -0.190859 10 F s
# 176 0.104237 7 F s 147 -0.097507 6 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.233630D+00
# MO Center= 1.2D+00, 4.2D-01, 2.4D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 0.313612 10 F s 238 -0.303636 9 F s
# 151 0.287562 6 F s 180 -0.271252 7 F s
# 271 0.223306 10 F s 155 0.214793 6 F s
# 242 -0.213874 9 F s 184 -0.199674 7 F s
# 263 -0.103531 10 F s 234 0.100242 9 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.147056D+00
# MO Center= -1.6D+00, -1.3D-01, -2.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.413136 2 O s 93 0.247612 4 O s
# 64 0.227676 3 C s 39 0.225097 2 O s
# 97 0.160539 4 O s 31 -0.136820 2 O s
# 60 -0.096796 3 C s 30 -0.088662 2 O s
# 89 -0.084766 4 O s 68 0.075948 3 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.113582D+00
# MO Center= 1.2D+00, -1.3D+00, 5.9D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.505758 11 O s 300 0.311234 11 O s
# 292 -0.169959 11 O s 209 0.125439 8 C s
# 267 -0.123875 10 F s 238 -0.122549 9 F s
# 291 -0.110194 11 O s 211 -0.096775 8 C py
# 242 -0.087564 9 F s 271 -0.085162 10 F s
#
# Vector 18 Occ=2.000000D+00 E=-1.061797D+00
# MO Center= -1.6D+00, 3.5D-01, 1.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.417563 4 O s 35 -0.319644 2 O s
# 97 0.266378 4 O s 39 -0.196867 2 O s
# 89 -0.142981 4 O s 31 0.105687 2 O s
# 64 0.102966 3 C s 66 0.102376 3 C py
# 88 -0.092879 4 O s 67 0.091430 3 C pz
#
# Vector 19 Occ=2.000000D+00 E=-8.159208D-01
# MO Center= 7.1D-02, 1.2D-03, -1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.349093 5 C s 209 0.227798 8 C s
# 72 0.222870 3 C s 130 -0.196761 5 C s
# 64 0.157525 3 C s 151 -0.142008 6 F s
# 6 -0.132493 1 C s 180 -0.132948 7 F s
# 155 -0.121841 6 F s 184 -0.117112 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.635789D-01
# MO Center= -1.3D+00, -6.2D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.324328 1 C s 209 0.236046 8 C s
# 64 -0.171322 3 C s 36 -0.142614 2 O px
# 2 -0.117147 1 C s 10 0.113986 1 C s
# 32 -0.096093 2 O px 37 -0.096397 2 O py
# 40 -0.095416 2 O px 97 0.088735 4 O s
#
# Vector 21 Occ=2.000000D+00 E=-6.980288D-01
# MO Center= 2.3D-01, -7.8D-02, -3.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.441904 5 C s 209 0.271503 8 C s
# 122 -0.242795 5 C s 217 -0.234005 8 C s
# 6 -0.180674 1 C s 72 -0.136250 3 C s
# 298 0.122662 11 O py 180 0.109483 7 F s
# 239 -0.109735 9 F px 238 -0.107386 9 F s
#
# Vector 22 Occ=2.000000D+00 E=-6.410533D-01
# MO Center= 8.5D-01, -2.8D-01, 1.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 298 0.177798 11 O py 130 0.175204 5 C s
# 211 -0.146709 8 C py 182 0.142552 7 F py
# 239 0.134914 9 F px 294 0.122629 11 O py
# 302 0.117642 11 O py 186 0.114247 7 F py
# 351 -0.110421 15 H s 210 -0.106255 8 C px
#
# Vector 23 Occ=2.000000D+00 E=-6.329350D-01
# MO Center= 5.2D-01, 3.7D-02, 3.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 -0.168556 10 F pz 64 0.157936 3 C s
# 212 0.156990 8 C pz 123 -0.148501 5 C px
# 217 -0.146759 8 C s 130 0.132340 5 C s
# 271 -0.128319 10 F s 274 -0.126121 10 F pz
# 241 0.120789 9 F pz 6 0.120090 1 C s
#
# Vector 24 Occ=2.000000D+00 E=-6.118712D-01
# MO Center= 1.0D+00, 2.8D-02, -1.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.171105 5 C pz 154 -0.168757 6 F pz
# 211 0.133238 8 C py 210 -0.132216 8 C px
# 158 -0.130382 6 F pz 239 0.120700 9 F px
# 270 -0.120187 10 F pz 150 -0.117137 6 F pz
# 121 0.113757 5 C pz 155 0.110232 6 F s
#
# Vector 25 Occ=2.000000D+00 E=-5.985133D-01
# MO Center= -8.2D-02, -9.0D-02, 1.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.351266 5 C s 72 -0.302353 3 C s
# 64 0.156343 3 C s 239 -0.149879 9 F px
# 6 0.137690 1 C s 182 0.137241 7 F py
# 73 -0.130915 3 C px 35 -0.130100 2 O s
# 212 -0.118514 8 C pz 243 -0.113744 9 F px
#
# Vector 26 Occ=2.000000D+00 E=-5.823945D-01
# MO Center= 4.6D-01, 1.6D-01, -1.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.177680 6 F pz 270 -0.148933 10 F pz
# 239 0.146429 9 F px 158 0.133400 6 F pz
# 150 0.122127 6 F pz 212 0.110372 8 C pz
# 274 -0.109563 10 F pz 243 0.108674 9 F px
# 125 -0.107544 5 C pz 266 -0.102242 10 F pz
#
# Vector 27 Occ=2.000000D+00 E=-5.732448D-01
# MO Center= -3.9D-01, 3.3D-01, -5.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.225142 7 F py 186 0.170014 7 F py
# 124 -0.155941 5 C py 178 0.155122 7 F py
# 154 0.149231 6 F pz 37 -0.139923 2 O py
# 158 0.112951 6 F pz 65 0.104430 3 C px
# 120 -0.103688 5 C py 150 0.103231 6 F pz
#
# Vector 28 Occ=2.000000D+00 E=-5.153632D-01
# MO Center= -1.9D+00, -3.9D-01, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.180810 2 O pz 42 0.153698 2 O pz
# 37 -0.150225 2 O py 67 0.134152 3 C pz
# 9 0.126564 1 C pz 41 -0.125401 2 O py
# 34 0.122660 2 O pz 8 -0.106627 1 C py
# 331 -0.105221 13 H s 33 -0.102059 2 O py
#
# Vector 29 Occ=2.000000D+00 E=-5.082484D-01
# MO Center= -1.4D+00, 3.0D-01, 2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.232590 4 O s 97 0.229662 4 O s
# 36 0.182765 2 O px 96 0.170485 4 O pz
# 64 -0.162523 3 C s 40 0.152738 2 O px
# 130 0.149987 5 C s 95 0.129210 4 O py
# 32 0.124477 2 O px 92 0.122031 4 O pz
#
# Vector 30 Occ=2.000000D+00 E=-5.005361D-01
# MO Center= 1.0D+00, -3.0D-01, 3.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.193890 9 F py 244 0.165291 9 F py
# 297 -0.163406 11 O px 296 0.156355 11 O s
# 300 0.149145 11 O s 269 0.141794 10 F py
# 236 0.135443 9 F py 268 0.125924 10 F px
# 273 0.121936 10 F py 301 -0.118101 11 O px
#
# Vector 31 Occ=2.000000D+00 E=-4.891091D-01
# MO Center= 9.5D-01, 3.4D-01, -1.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.193208 7 F pz 268 0.186558 10 F px
# 241 0.182791 9 F pz 153 -0.175172 6 F py
# 187 0.163249 7 F pz 272 0.159768 10 F px
# 245 0.155567 9 F pz 157 -0.151621 6 F py
# 72 -0.150699 3 C s 217 0.147640 8 C s
#
# Vector 32 Occ=2.000000D+00 E=-4.813277D-01
# MO Center= -6.8D-01, 1.9D-02, -4.4D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.173991 7 F px 185 0.154033 7 F px
# 152 0.148168 6 F px 268 0.139831 10 F px
# 72 0.137620 3 C s 97 -0.138186 4 O s
# 156 0.127631 6 F px 272 0.122575 10 F px
# 321 0.122880 12 H s 64 0.121412 3 C s
#
# Vector 33 Occ=2.000000D+00 E=-4.658361D-01
# MO Center= 1.2D+00, 8.5D-02, 5.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.247933 5 C s 269 0.239943 10 F py
# 240 -0.225058 9 F py 273 0.207272 10 F py
# 244 -0.192240 9 F py 72 -0.175292 3 C s
# 265 0.167783 10 F py 236 -0.156898 9 F py
# 270 -0.135115 10 F pz 181 0.132198 7 F px
#
# Vector 34 Occ=2.000000D+00 E=-4.604490D-01
# MO Center= 6.6D-01, 5.4D-01, -6.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.295505 6 F px 156 0.253222 6 F px
# 181 -0.237830 7 F px 148 0.206578 6 F px
# 185 -0.202396 7 F px 177 -0.166052 7 F px
# 270 -0.110512 10 F pz 183 -0.100198 7 F pz
# 187 -0.086291 7 F pz 268 0.085499 10 F px
#
# Vector 35 Occ=2.000000D+00 E=-4.471503D-01
# MO Center= -1.2D-01, 1.9D-02, -4.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.185865 9 F pz 153 0.184050 6 F py
# 152 0.164224 6 F px 157 0.163489 6 F py
# 245 0.163774 9 F pz 126 0.143246 5 C s
# 156 0.143807 6 F px 8 0.129152 1 C py
# 237 0.129753 9 F pz 96 0.129082 4 O pz
#
# Vector 36 Occ=2.000000D+00 E=-4.388992D-01
# MO Center= 5.8D-01, 2.7D-01, -1.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.226447 7 F pz 153 0.212196 6 F py
# 187 0.202457 7 F pz 157 0.188421 6 F py
# 179 0.158064 7 F pz 241 -0.156338 9 F pz
# 149 0.148304 6 F py 268 0.142016 10 F px
# 245 -0.137562 9 F pz 272 0.126326 10 F px
#
# Vector 37 Occ=2.000000D+00 E=-4.362805D-01
# MO Center= 7.1D-01, 3.5D-01, 2.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.249914 10 F px 272 0.226335 10 F px
# 241 -0.195042 9 F pz 183 -0.187656 7 F pz
# 264 0.174952 10 F px 245 -0.171572 9 F pz
# 187 -0.167614 7 F pz 237 -0.135712 9 F pz
# 181 0.133904 7 F px 179 -0.131527 7 F pz
#
# Vector 38 Occ=2.000000D+00 E=-4.263883D-01
# MO Center= 5.1D-01, -1.4D-01, 1.3D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.195038 7 F pz 187 0.171878 7 F pz
# 297 -0.166902 11 O px 240 -0.155922 9 F py
# 153 0.147409 6 F py 300 0.147088 11 O s
# 244 -0.141493 9 F py 269 -0.139895 10 F py
# 301 -0.140069 11 O px 179 0.136003 7 F pz
#
# Vector 39 Occ=2.000000D+00 E=-4.208074D-01
# MO Center= -7.0D-01, -6.9D-02, 1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.149804 7 F px 130 0.147198 5 C s
# 95 0.146357 4 O py 9 0.141623 1 C pz
# 185 0.129104 7 F px 217 -0.125221 8 C s
# 240 -0.124573 9 F py 341 0.121799 14 H s
# 96 -0.119451 4 O pz 67 -0.118006 3 C pz
#
# Vector 40 Occ=2.000000D+00 E=-4.033273D-01
# MO Center= -1.3D+00, -3.3D-01, -2.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -0.278859 5 C s 72 0.271953 3 C s
# 39 0.150707 2 O s 94 0.144037 4 O px
# 321 -0.142817 12 H s 213 -0.135622 8 C s
# 8 0.133349 1 C py 98 0.113286 4 O px
# 36 0.106875 2 O px 37 -0.104988 2 O py
#
# Vector 41 Occ=2.000000D+00 E=-3.817549D-01
# MO Center= -4.1D-01, 1.9D-02, -2.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.158920 7 F px 185 0.145319 7 F px
# 38 0.139320 2 O pz 36 -0.133680 2 O px
# 39 -0.133542 2 O s 123 -0.128554 5 C px
# 42 0.123713 2 O pz 130 -0.123359 5 C s
# 40 -0.118271 2 O px 177 0.111795 7 F px
#
# Vector 42 Occ=2.000000D+00 E=-3.787958D-01
# MO Center= 1.1D+00, -1.1D+00, 5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.326213 11 O pz 303 0.297535 11 O pz
# 295 0.223136 11 O pz 297 -0.215328 11 O px
# 301 -0.204304 11 O px 269 0.146965 10 F py
# 293 -0.147365 11 O px 240 -0.143869 9 F py
# 244 -0.133260 9 F py 273 0.131500 10 F py
#
# Vector 43 Occ=2.000000D+00 E=-3.415097D-01
# MO Center= -1.9D+00, -1.8D-01, -1.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.242130 2 O pz 42 0.225605 2 O pz
# 37 -0.206924 2 O py 41 -0.191309 2 O py
# 96 -0.188808 4 O pz 34 0.165376 2 O pz
# 100 -0.160569 4 O pz 33 -0.141076 2 O py
# 95 0.141422 4 O py 92 -0.128834 4 O pz
#
# Vector 44 Occ=2.000000D+00 E=-3.148522D-01
# MO Center= -1.3D+00, 6.8D-01, 3.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.318764 4 O px 98 0.284421 4 O px
# 130 -0.225608 5 C s 90 0.221141 4 O px
# 95 0.194426 4 O py 99 0.179479 4 O py
# 72 0.146999 3 C s 123 0.139728 5 C px
# 91 0.135446 4 O py 37 0.116052 2 O py
#
# Vector 45 Occ=0.000000D+00 E=-4.525042D-02
# MO Center= -1.0D+00, 4.0D-01, -4.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.512389 5 C s 213 -0.424653 8 C s
# 72 -0.414639 3 C s 71 0.358872 3 C pz
# 217 -0.353376 8 C s 70 -0.297739 3 C py
# 67 0.257100 3 C pz 100 -0.222378 4 O pz
# 66 -0.203074 3 C py 73 -0.198529 3 C px
#
# Vector 46 Occ=0.000000D+00 E=-2.201527D-02
# MO Center= 1.3D+00, -2.4D+00, 1.2D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.483479 5 C s 353 -1.443546 15 H s
# 72 -1.287920 3 C s 14 0.949802 1 C s
# 217 0.879419 8 C s 73 -0.763420 3 C px
# 352 -0.606294 15 H s 343 -0.558743 14 H s
# 219 -0.547850 8 C py 323 -0.406332 12 H s
#
# Vector 47 Occ=0.000000D+00 E=-9.028494D-03
# MO Center= -3.4D+00, -1.4D+00, -2.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.987972 1 C s 130 2.018574 5 C s
# 72 -1.512126 3 C s 333 -1.400088 13 H s
# 323 -1.338660 12 H s 343 -1.305405 14 H s
# 217 -0.932526 8 C s 10 0.905663 1 C s
# 43 -0.738243 2 O s 73 -0.725744 3 C px
#
# Vector 48 Occ=0.000000D+00 E= 2.050935D-02
# MO Center= -2.4D+00, -8.3D-01, -7.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.134070 5 C s 217 -5.063787 8 C s
# 14 -2.515082 1 C s 133 1.714630 5 C pz
# 15 -1.549446 1 C px 343 1.191323 14 H s
# 72 1.069847 3 C s 218 0.948198 8 C px
# 323 -0.909803 12 H s 220 0.803418 8 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.416529D-02
# MO Center= -2.6D+00, -1.0D+00, -5.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 3.757266 12 H s 333 -1.772148 13 H s
# 217 -1.629258 8 C s 343 -1.443285 14 H s
# 16 1.288912 1 C py 73 1.114077 3 C px
# 72 1.102673 3 C s 17 1.096804 1 C pz
# 130 -0.921118 5 C s 75 -0.697621 3 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.002667D-02
# MO Center= -3.1D+00, -9.1D-01, 5.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 343 2.999904 14 H s 333 -2.707788 13 H s
# 217 2.037941 8 C s 72 -1.879887 3 C s
# 218 -1.116819 8 C px 17 -0.737484 1 C pz
# 73 -0.644942 3 C px 14 0.622749 1 C s
# 74 0.623748 3 C py 130 -0.621118 5 C s
#
# Vector 51 Occ=0.000000D+00 E= 3.783289D-02
# MO Center= 5.7D-01, 5.0D-01, 1.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.185744 3 C s 323 1.944088 12 H s
# 130 -1.929404 5 C s 333 -1.864884 13 H s
# 14 1.187769 1 C s 131 1.171490 5 C px
# 73 1.139271 3 C px 126 1.031997 5 C s
# 213 0.983217 8 C s 16 0.933197 1 C py
#
# Vector 52 Occ=0.000000D+00 E= 4.936452D-02
# MO Center= 5.2D-01, -1.7D-01, -5.0D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.379788 5 C s 72 -4.715178 3 C s
# 73 -2.323210 3 C px 217 -1.817635 8 C s
# 133 1.561787 5 C pz 343 -1.542707 14 H s
# 126 -1.317392 5 C s 131 -1.104235 5 C px
# 220 1.105980 8 C pz 159 0.842941 6 F s
#
# Vector 53 Occ=0.000000D+00 E= 6.402145D-02
# MO Center= 9.2D-01, -4.4D-01, 3.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -10.057835 8 C s 130 9.633563 5 C s
# 218 3.732019 8 C px 220 3.203212 8 C pz
# 72 2.994654 3 C s 132 -2.473371 5 C py
# 133 2.129786 5 C pz 14 -1.973132 1 C s
# 219 -1.923755 8 C py 131 1.876857 5 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.238836D-02
# MO Center= 3.6D-01, -3.0D-01, -6.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.461880 5 C s 217 -3.022911 8 C s
# 133 2.370818 5 C pz 72 -2.245355 3 C s
# 333 2.136986 13 H s 218 1.909575 8 C px
# 220 -1.701811 8 C pz 132 -1.435186 5 C py
# 343 -1.330714 14 H s 131 -1.203089 5 C px
#
# Vector 55 Occ=0.000000D+00 E= 8.252516D-02
# MO Center= -1.2D+00, -8.7D-01, -5.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.746168 5 C s 73 -4.071609 3 C px
# 14 -2.707104 1 C s 219 -2.447841 8 C py
# 343 -2.315056 14 H s 133 2.277002 5 C pz
# 16 -2.205669 1 C py 217 -1.910920 8 C s
# 17 1.656502 1 C pz 353 -1.647570 15 H s
#
# Vector 56 Occ=0.000000D+00 E= 8.577879D-02
# MO Center= -1.7D+00, 7.5D-02, 7.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.811104 5 C s 72 -8.420301 3 C s
# 131 -3.319879 5 C px 73 -3.283522 3 C px
# 333 -3.291882 13 H s 101 -2.629055 4 O s
# 323 2.613520 12 H s 75 2.586585 3 C pz
# 217 -2.345317 8 C s 16 2.219608 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 8.731805D-02
# MO Center= -5.1D-01, -5.3D-02, 1.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 132 -3.099233 5 C py 74 2.976277 3 C py
# 73 2.509354 3 C px 343 -2.279158 14 H s
# 333 2.219046 13 H s 17 1.931432 1 C pz
# 43 1.760542 2 O s 133 -1.613428 5 C pz
# 218 -1.607583 8 C px 323 1.510694 12 H s
#
# Vector 58 Occ=0.000000D+00 E= 9.318243D-02
# MO Center= 5.3D-01, -1.6D+00, 4.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.240919 8 C s 14 4.339266 1 C s
# 130 3.969781 5 C s 304 -3.451070 11 O s
# 72 -3.352076 3 C s 353 -3.177144 15 H s
# 219 -3.046216 8 C py 213 2.354325 8 C s
# 73 -2.197073 3 C px 323 -1.776313 12 H s
#
# Vector 59 Occ=0.000000D+00 E= 1.001076D-01
# MO Center= -2.2D-01, -4.5D-01, 1.7D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.684033 5 C s 217 -7.689931 8 C s
# 72 -7.249471 3 C s 132 -3.776234 5 C py
# 74 2.631095 3 C py 220 2.246852 8 C pz
# 304 2.238089 11 O s 218 2.111729 8 C px
# 213 -2.098935 8 C s 15 1.359792 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 1.090374D-01
# MO Center= -1.9D+00, -7.5D-01, -3.7D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.549559 5 C s 14 8.396004 1 C s
# 72 -5.622026 3 C s 73 -4.599445 3 C px
# 131 -3.944210 5 C px 343 -3.176462 14 H s
# 323 -2.939229 12 H s 333 -2.813879 13 H s
# 219 2.297933 8 C py 43 -2.144735 2 O s
#
# Vector 61 Occ=0.000000D+00 E= 1.104345D-01
# MO Center= 5.2D-01, 4.2D-01, 7.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -10.637426 5 C s 72 10.496749 3 C s
# 131 4.122487 5 C px 133 -2.672931 5 C pz
# 343 -2.517236 14 H s 219 -2.347938 8 C py
# 323 2.232440 12 H s 73 1.738573 3 C px
# 17 1.606234 1 C pz 188 1.597794 7 F s
#
# Vector 62 Occ=0.000000D+00 E= 1.139021D-01
# MO Center= -1.6D+00, -2.2D-01, -3.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.927059 1 C s 217 -4.825954 8 C s
# 343 -2.940367 14 H s 131 2.045353 5 C px
# 43 -1.993480 2 O s 333 -1.985090 13 H s
# 16 1.874062 1 C py 133 -1.814544 5 C pz
# 304 1.612403 11 O s 68 1.567110 3 C s
#
# Vector 63 Occ=0.000000D+00 E= 1.221837D-01
# MO Center= 1.0D-01, 1.8D-01, -6.0D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 28.658460 5 C s 217 -15.252529 8 C s
# 72 -13.695775 3 C s 133 5.984636 5 C pz
# 219 -3.548719 8 C py 14 3.237135 1 C s
# 220 2.847911 8 C pz 132 -2.790185 5 C py
# 188 -2.163492 7 F s 218 2.064738 8 C px
#
# Vector 64 Occ=0.000000D+00 E= 1.290898D-01
# MO Center= -2.2D+00, -4.1D-01, -1.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.695563 5 C s 217 -7.857155 8 C s
# 323 -6.777659 12 H s 72 -6.375417 3 C s
# 16 -3.989501 1 C py 17 -3.833474 1 C pz
# 74 3.010544 3 C py 343 3.000797 14 H s
# 75 2.857740 3 C pz 333 2.742528 13 H s
#
# Vector 65 Occ=0.000000D+00 E= 1.388258D-01
# MO Center= -1.5D+00, -8.8D-01, -4.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 25.898482 5 C s 217 -19.894865 8 C s
# 14 -5.188494 1 C s 218 3.987808 8 C px
# 133 3.803639 5 C pz 74 -3.310003 3 C py
# 16 -2.982353 1 C py 73 -2.846095 3 C px
# 15 -2.796657 1 C px 323 -2.599870 12 H s
#
# Vector 66 Occ=0.000000D+00 E= 1.391973D-01
# MO Center= -1.0D+00, 5.3D-02, -4.8D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.404544 3 C s 131 8.623043 5 C px
# 217 -6.190410 8 C s 75 -3.896821 3 C pz
# 333 -3.695966 13 H s 343 3.025327 14 H s
# 132 -2.791690 5 C py 133 2.481638 5 C pz
# 74 2.189000 3 C py 218 -1.844002 8 C px
#
# Vector 67 Occ=0.000000D+00 E= 1.516620D-01
# MO Center= -1.7D+00, -5.8D-01, -4.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.803889 3 C s 217 -20.042683 8 C s
# 73 15.435334 3 C px 130 -14.092731 5 C s
# 131 12.247448 5 C px 14 6.628994 1 C s
# 74 4.676390 3 C py 323 4.019392 12 H s
# 220 3.370290 8 C pz 218 3.344904 8 C px
#
# Vector 68 Occ=0.000000D+00 E= 1.600310D-01
# MO Center= -4.5D-01, 1.3D-01, -3.4D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -19.910198 8 C s 130 19.113666 5 C s
# 14 -9.213220 1 C s 72 7.999726 3 C s
# 132 -4.623263 5 C py 218 3.820143 8 C px
# 73 -3.474202 3 C px 16 -3.369013 1 C py
# 133 3.211843 5 C pz 333 2.916181 13 H s
#
# Vector 69 Occ=0.000000D+00 E= 1.684074D-01
# MO Center= -1.1D+00, -6.2D-01, 3.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.672174 3 C s 217 -17.315665 8 C s
# 73 7.351661 3 C px 131 6.277470 5 C px
# 218 4.230680 8 C px 219 -3.017712 8 C py
# 220 2.879042 8 C pz 343 2.634603 14 H s
# 68 2.469900 3 C s 333 -2.313704 13 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.699436D-01
# MO Center= -4.8D-01, -3.0D-01, 3.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 26.570361 5 C s 72 -20.742301 3 C s
# 73 -11.780987 3 C px 14 -7.326211 1 C s
# 131 -7.297331 5 C px 74 -4.584852 3 C py
# 217 3.478816 8 C s 133 3.406516 5 C pz
# 343 2.336781 14 H s 352 -1.738442 15 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.790643D-01
# MO Center= -7.5D-01, -2.5D-01, -7.4D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.890855 3 C s 217 -13.718931 8 C s
# 131 12.074479 5 C px 130 -10.005254 5 C s
# 73 9.088021 3 C px 75 -5.001964 3 C pz
# 219 -4.526634 8 C py 133 3.249837 5 C pz
# 220 3.223970 8 C pz 43 -2.710052 2 O s
#
# Vector 72 Occ=0.000000D+00 E= 1.825403D-01
# MO Center= -1.1D+00, -3.5D-01, 1.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 55.171898 5 C s 73 -22.099481 3 C px
# 72 -20.865680 3 C s 217 -16.368190 8 C s
# 14 -13.071179 1 C s 133 7.429306 5 C pz
# 74 -6.952202 3 C py 16 -4.153014 1 C py
# 15 -4.100432 1 C px 131 -4.097003 5 C px
#
# Vector 73 Occ=0.000000D+00 E= 1.984835D-01
# MO Center= 9.8D-02, -6.7D-01, 2.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.538700 3 C s 130 -5.509157 5 C s
# 14 -5.055032 1 C s 213 -3.773317 8 C s
# 74 -2.718752 3 C py 43 -2.279867 2 O s
# 306 2.120448 11 O py 126 1.979850 5 C s
# 132 1.789093 5 C py 75 -1.749322 3 C pz
#
# Vector 74 Occ=0.000000D+00 E= 2.093878D-01
# MO Center= 2.4D-01, 7.6D-02, 1.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.915602 8 C s 72 -8.324275 3 C s
# 131 -3.970151 5 C px 213 -3.640657 8 C s
# 218 -2.497529 8 C px 219 2.251790 8 C py
# 126 2.194596 5 C s 220 -2.127797 8 C pz
# 68 -1.960834 3 C s 73 -1.449767 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 2.120865D-01
# MO Center= -7.9D-01, -1.4D-01, -1.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.812164 3 C s 217 -10.607698 8 C s
# 73 10.044973 3 C px 68 -6.488360 3 C s
# 130 -6.074742 5 C s 10 -4.130667 1 C s
# 131 3.982143 5 C px 132 -3.212882 5 C py
# 74 2.971482 3 C py 218 2.942902 8 C px
#
# Vector 76 Occ=0.000000D+00 E= 2.277688D-01
# MO Center= -6.2D-01, -2.8D-01, 2.0D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.159569 8 C s 130 -10.043012 5 C s
# 72 3.286734 3 C s 14 2.886201 1 C s
# 101 -2.662117 4 O s 10 2.564593 1 C s
# 131 -2.512993 5 C px 220 -2.519676 8 C pz
# 126 2.254844 5 C s 343 -2.244156 14 H s
#
# Vector 77 Occ=0.000000D+00 E= 2.353528D-01
# MO Center= 7.5D-01, 1.2D-01, 1.7D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 53.219578 5 C s 72 -33.235938 3 C s
# 217 -15.249256 8 C s 73 -12.168549 3 C px
# 131 -7.412758 5 C px 133 6.907006 5 C pz
# 14 -3.971664 1 C s 132 -3.682271 5 C py
# 68 -2.987959 3 C s 218 2.665407 8 C px
#
# Vector 78 Occ=0.000000D+00 E= 2.418055D-01
# MO Center= -3.8D-01, -5.1D-01, 5.4D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.015662 3 C s 14 -12.110093 1 C s
# 217 -7.244785 8 C s 10 -3.058119 1 C s
# 213 2.956999 8 C s 131 2.940080 5 C px
# 332 2.560014 13 H s 74 -2.258818 3 C py
# 15 -2.154567 1 C px 43 -2.043639 2 O s
#
# Vector 79 Occ=0.000000D+00 E= 2.468046D-01
# MO Center= -6.2D-01, -2.6D-03, -3.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.803195 8 C s 130 -8.422298 5 C s
# 14 -5.367765 1 C s 131 -5.338764 5 C px
# 72 -4.917764 3 C s 133 -3.972077 5 C pz
# 219 3.989523 8 C py 220 -3.084774 8 C pz
# 73 -2.808618 3 C px 75 2.695020 3 C pz
#
# Vector 80 Occ=0.000000D+00 E= 2.622129D-01
# MO Center= 5.1D-01, 5.0D-01, -6.3D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.624353 5 C s 126 7.989381 5 C s
# 72 -7.374039 3 C s 73 -6.414338 3 C px
# 14 -5.171349 1 C s 217 5.078752 8 C s
# 188 -3.174139 7 F s 159 -2.821634 6 F s
# 131 -2.715093 5 C px 16 -2.455300 1 C py
#
# Vector 81 Occ=0.000000D+00 E= 2.744124D-01
# MO Center= -5.5D-01, -9.7D-02, -4.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.915473 8 C s 14 -10.219361 1 C s
# 72 -10.072062 3 C s 73 -5.635029 3 C px
# 131 -5.591913 5 C px 68 5.033873 3 C s
# 10 -4.224683 1 C s 126 -3.459598 5 C s
# 213 -2.854364 8 C s 218 -2.400907 8 C px
#
# Vector 82 Occ=0.000000D+00 E= 2.793850D-01
# MO Center= -1.4D-01, -5.9D-01, 2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.506941 5 C s 14 -12.570988 1 C s
# 213 6.657817 8 C s 72 -5.883525 3 C s
# 217 -5.843062 8 C s 10 -4.900511 1 C s
# 73 -4.377740 3 C px 133 3.875886 5 C pz
# 43 3.605363 2 O s 74 -3.407387 3 C py
#
# Vector 83 Occ=0.000000D+00 E= 2.814289D-01
# MO Center= 1.4D-02, -4.8D-03, -5.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.935023 5 C s 72 -9.776307 3 C s
# 217 -9.793533 8 C s 43 -5.599556 2 O s
# 126 -4.475299 5 C s 133 4.492814 5 C pz
# 10 3.898223 1 C s 213 3.835958 8 C s
# 73 -3.599727 3 C px 131 -3.141431 5 C px
#
# Vector 84 Occ=0.000000D+00 E= 2.863387D-01
# MO Center= 9.0D-01, 9.1D-03, 6.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.451409 3 C s 130 -21.475908 5 C s
# 73 9.834424 3 C px 131 9.030988 5 C px
# 217 -6.100215 8 C s 43 -3.817573 2 O s
# 126 3.763229 5 C s 213 -3.491418 8 C s
# 75 -2.732441 3 C pz 352 -2.336369 15 H s
#
# Vector 85 Occ=0.000000D+00 E= 2.946238D-01
# MO Center= -2.6D-01, 1.8D-03, 6.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 31.529506 5 C s 72 -26.243024 3 C s
# 73 -14.045037 3 C px 213 5.632306 8 C s
# 131 -4.914840 5 C px 304 -4.934464 11 O s
# 133 3.620672 5 C pz 101 3.252844 4 O s
# 219 -3.029195 8 C py 305 -2.317617 11 O px
#
# Vector 86 Occ=0.000000D+00 E= 3.012771D-01
# MO Center= -1.1D+00, 2.6D-01, 5.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.952634 3 C s 130 -11.795085 5 C s
# 73 10.540203 3 C px 217 -7.417532 8 C s
# 131 6.205115 5 C px 10 -4.230623 1 C s
# 75 -4.009528 3 C pz 14 -3.618463 1 C s
# 74 3.463039 3 C py 101 -3.388410 4 O s
#
# Vector 87 Occ=0.000000D+00 E= 3.091026D-01
# MO Center= -9.6D-01, 5.9D-01, 3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.132279 3 C s 217 -11.935166 8 C s
# 101 -5.916353 4 O s 213 -4.304884 8 C s
# 131 3.292744 5 C px 130 2.993855 5 C s
# 246 2.898727 9 F s 304 2.772252 11 O s
# 218 2.628115 8 C px 132 -2.034311 5 C py
#
# Vector 88 Occ=0.000000D+00 E= 3.173078D-01
# MO Center= -9.4D-01, 1.5D-01, -1.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.954314 3 C s 14 -10.651276 1 C s
# 217 -8.107157 8 C s 43 -6.040459 2 O s
# 75 -5.724924 3 C pz 131 5.585800 5 C px
# 74 -4.015287 3 C py 68 3.666864 3 C s
# 130 -3.434507 5 C s 133 3.435657 5 C pz
#
# Vector 89 Occ=0.000000D+00 E= 3.209072D-01
# MO Center= 1.1D+00, -2.3D-01, 2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.372186 3 C s 130 -6.111877 5 C s
# 304 -5.807630 11 O s 73 4.352840 3 C px
# 220 -2.774245 8 C pz 217 2.349893 8 C s
# 68 -2.058813 3 C s 14 1.829423 1 C s
# 352 1.790741 15 H s 44 -1.243085 2 O px
#
# Vector 90 Occ=0.000000D+00 E= 3.324648D-01
# MO Center= 1.5D-01, -3.0D-01, -1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.928634 5 C s 72 -6.377800 3 C s
# 101 -3.596185 4 O s 73 -3.530814 3 C px
# 132 -2.822117 5 C py 246 -2.362106 9 F s
# 217 -2.305160 8 C s 10 -2.159516 1 C s
# 213 2.051416 8 C s 333 -2.050395 13 H s
#
# Vector 91 Occ=0.000000D+00 E= 3.335463D-01
# MO Center= 1.3D-01, 3.3D-02, -4.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.317266 5 C s 72 -14.117489 3 C s
# 14 6.341319 1 C s 73 -5.123603 3 C px
# 131 -5.135445 5 C px 132 -3.517628 5 C py
# 332 -2.222828 13 H s 305 1.954046 11 O px
# 43 -1.927335 2 O s 220 1.932657 8 C pz
#
# Vector 92 Occ=0.000000D+00 E= 3.397317D-01
# MO Center= 2.0D+00, -2.3D-01, 6.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 8.585465 11 O s 130 6.169592 5 C s
# 217 -5.800517 8 C s 213 -4.595452 8 C s
# 218 4.547223 8 C px 352 -2.763686 15 H s
# 43 -2.478939 2 O s 219 2.361013 8 C py
# 73 -2.263223 3 C px 246 -2.148680 9 F s
#
# Vector 93 Occ=0.000000D+00 E= 3.498657D-01
# MO Center= -2.4D-01, 1.4D-02, -6.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.553062 8 C s 130 -6.319963 5 C s
# 73 -5.120572 3 C px 133 -4.278002 5 C pz
# 72 -3.745132 3 C s 132 3.560271 5 C py
# 74 -3.139761 3 C py 304 -2.854805 11 O s
# 126 -2.578728 5 C s 213 2.300919 8 C s
#
# Vector 94 Occ=0.000000D+00 E= 3.547263D-01
# MO Center= 6.1D-01, 5.7D-01, -1.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.252343 3 C s 217 -8.954162 8 C s
# 73 4.599071 3 C px 43 -4.423050 2 O s
# 131 4.238788 5 C px 75 -3.757793 3 C pz
# 132 -3.186070 5 C py 126 2.394784 5 C s
# 275 -2.325442 10 F s 133 2.200619 5 C pz
#
# Vector 95 Occ=0.000000D+00 E= 3.596333D-01
# MO Center= -2.4D-01, 2.7D-01, -5.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.683515 5 C s 217 -8.941537 8 C s
# 73 -4.924945 3 C px 43 -4.321058 2 O s
# 133 4.229664 5 C pz 131 3.506082 5 C px
# 44 3.423423 2 O px 10 3.171416 1 C s
# 213 2.403641 8 C s 352 -2.306079 15 H s
#
# Vector 96 Occ=0.000000D+00 E= 3.661827D-01
# MO Center= 7.1D-01, 1.7D-01, 5.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.787357 3 C s 304 -6.172909 11 O s
# 126 -4.972489 5 C s 131 4.762125 5 C px
# 73 3.857299 3 C px 68 3.311721 3 C s
# 44 -2.837146 2 O px 246 -2.643591 9 F s
# 275 -2.477885 10 F s 132 -2.349386 5 C py
#
# Vector 97 Occ=0.000000D+00 E= 3.700385D-01
# MO Center= -5.1D-02, 6.4D-01, 3.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.020011 5 C s 217 -11.348785 8 C s
# 73 -10.525075 3 C px 14 -8.636796 1 C s
# 74 -5.438185 3 C py 304 3.483509 11 O s
# 132 -2.919367 5 C py 219 2.865642 8 C py
# 15 -2.576237 1 C px 43 -2.490461 2 O s
#
# Vector 98 Occ=0.000000D+00 E= 3.837207D-01
# MO Center= 5.7D-01, -3.8D-02, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 27.963623 8 C s 130 -11.468645 5 C s
# 304 -11.471628 11 O s 131 -7.977946 5 C px
# 132 7.783526 5 C py 74 -7.196158 3 C py
# 73 -6.986435 3 C px 72 -6.829976 3 C s
# 352 5.580595 15 H s 220 -5.408615 8 C pz
#
# Vector 99 Occ=0.000000D+00 E= 3.882265D-01
# MO Center= 4.9D-01, 4.5D-01, -4.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.964831 5 C s 217 -14.924592 8 C s
# 133 6.277835 5 C pz 72 -6.073705 3 C s
# 73 -6.048729 3 C px 126 -5.594749 5 C s
# 304 4.305048 11 O s 219 -4.107179 8 C py
# 131 3.470588 5 C px 213 3.414826 8 C s
#
# Vector 100 Occ=0.000000D+00 E= 4.060676D-01
# MO Center= 2.8D-01, 5.6D-01, -3.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 50.588154 5 C s 217 -28.569962 8 C s
# 72 -13.480063 3 C s 218 6.401273 8 C px
# 131 -6.119047 5 C px 73 -5.711122 3 C px
# 133 5.329504 5 C pz 43 -4.545257 2 O s
# 74 -4.458484 3 C py 188 -3.777083 7 F s
#
# Vector 101 Occ=0.000000D+00 E= 4.139151D-01
# MO Center= -2.2D+00, -1.1D+00, -3.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.520703 5 C s 217 -7.545508 8 C s
# 304 4.179747 11 O s 73 -2.927007 3 C px
# 43 -2.591030 2 O s 159 -2.098688 6 F s
# 72 -2.042184 3 C s 342 -2.027931 14 H s
# 352 -1.939845 15 H s 133 1.871413 5 C pz
#
# Vector 102 Occ=0.000000D+00 E= 4.216739D-01
# MO Center= 5.7D-01, 3.6D-01, -5.7D-03, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 32.018449 3 C s 130 -19.539756 5 C s
# 217 -11.946186 8 C s 131 9.077920 5 C px
# 73 7.553488 3 C px 304 6.514335 11 O s
# 43 -4.974593 2 O s 14 -3.128602 1 C s
# 75 -3.117517 3 C pz 219 -3.064845 8 C py
#
# Vector 103 Occ=0.000000D+00 E= 4.319963D-01
# MO Center= 3.1D-01, 3.9D-01, 4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.759403 5 C s 126 6.756831 5 C s
# 217 -4.796511 8 C s 72 -2.828800 3 C s
# 188 -2.811166 7 F s 213 -2.707330 8 C s
# 246 -2.499350 9 F s 43 -2.437574 2 O s
# 275 2.060796 10 F s 133 2.030548 5 C pz
#
# Vector 104 Occ=0.000000D+00 E= 4.368246D-01
# MO Center= -6.5D-02, 1.1D-01, 3.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 31.562101 3 C s 217 -17.971478 8 C s
# 130 -14.769978 5 C s 73 13.520946 3 C px
# 131 10.858377 5 C px 275 6.049024 10 F s
# 68 5.640442 3 C s 43 -4.936240 2 O s
# 304 -4.169496 11 O s 352 4.097382 15 H s
#
# Vector 105 Occ=0.000000D+00 E= 4.546828D-01
# MO Center= -7.2D-02, -4.6D-01, -9.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.661845 5 C s 72 -13.601675 3 C s
# 217 -6.356222 8 C s 352 -5.802091 15 H s
# 44 5.339111 2 O px 126 5.197961 5 C s
# 305 4.501410 11 O px 304 4.458394 11 O s
# 73 -4.298130 3 C px 131 -4.286590 5 C px
#
# Vector 106 Occ=0.000000D+00 E= 4.585760D-01
# MO Center= -5.7D-01, 3.0D-01, -3.1D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.945883 3 C s 130 -15.059953 5 C s
# 101 -6.534556 4 O s 73 5.556292 3 C px
# 159 -5.512621 6 F s 188 5.506460 7 F s
# 68 5.034335 3 C s 10 4.536442 1 C s
# 131 3.237194 5 C px 43 -3.077913 2 O s
#
# Vector 107 Occ=0.000000D+00 E= 4.682476D-01
# MO Center= 7.8D-01, 3.7D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 48.851615 5 C s 72 -30.648902 3 C s
# 73 -16.552688 3 C px 217 -7.631818 8 C s
# 133 6.387369 5 C pz 14 -5.972986 1 C s
# 126 5.783855 5 C s 131 -5.790296 5 C px
# 213 -5.723345 8 C s 246 4.781727 9 F s
#
# Vector 108 Occ=0.000000D+00 E= 4.837188D-01
# MO Center= -5.7D-02, -9.7D-01, 4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.906728 5 C s 352 -6.793042 15 H s
# 68 -5.427928 3 C s 73 4.680611 3 C px
# 217 -4.568938 8 C s 101 3.312310 4 O s
# 43 2.944447 2 O s 215 -2.781809 8 C py
# 127 2.642509 5 C px 304 2.620749 11 O s
#
# Vector 109 Occ=0.000000D+00 E= 4.902559D-01
# MO Center= -1.3D+00, -2.7D-01, 1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.290418 5 C s 217 -8.145477 8 C s
# 73 -7.975761 3 C px 126 5.541363 5 C s
# 213 -5.510496 8 C s 101 -4.913195 4 O s
# 14 -3.503883 1 C s 275 3.255318 10 F s
# 10 3.027874 1 C s 322 -2.981533 12 H s
#
# Vector 110 Occ=0.000000D+00 E= 5.079954D-01
# MO Center= -3.8D-01, -4.9D-01, 3.4D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.584590 3 C s 130 6.878551 5 C s
# 213 5.354967 8 C s 43 -4.976990 2 O s
# 217 -4.341205 8 C s 219 -3.101734 8 C py
# 101 -3.024342 4 O s 352 -2.820028 15 H s
# 72 2.308787 3 C s 131 2.300395 5 C px
#
# Vector 111 Occ=0.000000D+00 E= 5.177841D-01
# MO Center= -2.1D+00, -2.5D-01, 2.2D-02, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.291302 5 C s 72 -15.534398 3 C s
# 73 -11.752153 3 C px 14 -9.523687 1 C s
# 68 8.100746 3 C s 126 -5.296001 5 C s
# 131 -5.156653 5 C px 74 -4.622459 3 C py
# 16 -3.360046 1 C py 213 3.233952 8 C s
#
# Vector 112 Occ=0.000000D+00 E= 5.285191D-01
# MO Center= -2.7D+00, -1.1D+00, -1.1D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.209262 1 C s 130 7.879359 5 C s
# 217 -6.120147 8 C s 126 3.833297 5 C s
# 6 -3.373120 1 C s 14 -3.123731 1 C s
# 39 2.570872 2 O s 43 -2.346854 2 O s
# 24 -2.206597 1 C dxx 342 -2.211375 14 H s
#
# Vector 113 Occ=0.000000D+00 E= 5.318325D-01
# MO Center= -2.4D+00, -3.7D-01, -4.3D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.841548 5 C s 72 -7.405295 3 C s
# 73 -6.717853 3 C px 10 -6.582533 1 C s
# 68 6.263007 3 C s 14 -5.580643 1 C s
# 217 -3.658306 8 C s 213 3.216181 8 C s
# 352 -3.053700 15 H s 332 2.921012 13 H s
#
# Vector 114 Occ=0.000000D+00 E= 5.519664D-01
# MO Center= -2.1D+00, -6.7D-01, 1.1D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.986035 5 C s 10 -10.828697 1 C s
# 14 -7.748592 1 C s 72 -5.874698 3 C s
# 217 -4.198608 8 C s 213 4.160400 8 C s
# 342 4.169958 14 H s 6 3.045598 1 C s
# 44 -2.978141 2 O px 332 2.685961 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 5.640469D-01
# MO Center= -5.7D-01, -5.2D-01, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.488031 1 C s 126 -7.768445 5 C s
# 14 4.861974 1 C s 217 -4.022277 8 C s
# 213 -3.948340 8 C s 43 -3.360189 2 O s
# 6 -2.348842 1 C s 342 -2.359701 14 H s
# 131 2.277146 5 C px 214 -2.103593 8 C px
#
# Vector 116 Occ=0.000000D+00 E= 5.809611D-01
# MO Center= -2.7D-01, -7.1D-01, 3.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.312671 5 C s 217 -15.028098 8 C s
# 68 -10.113256 3 C s 213 -8.319881 8 C s
# 10 -6.248580 1 C s 14 -5.527813 1 C s
# 43 4.298236 2 O s 133 3.531881 5 C pz
# 127 -3.488622 5 C px 275 3.360212 10 F s
#
# Vector 117 Occ=0.000000D+00 E= 5.921780D-01
# MO Center= -1.5D+00, -5.1D-01, -1.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.831139 1 C s 10 6.540866 1 C s
# 213 -5.824424 8 C s 217 -5.760269 8 C s
# 130 5.629805 5 C s 332 -3.417372 13 H s
# 352 -3.338818 15 H s 126 3.069884 5 C s
# 304 2.963676 11 O s 305 2.570584 11 O px
#
# Vector 118 Occ=0.000000D+00 E= 5.966608D-01
# MO Center= -1.4D+00, -3.9D-01, -2.2D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.648715 3 C s 14 -11.301308 1 C s
# 10 -10.382119 1 C s 130 -6.827080 5 C s
# 73 5.366730 3 C px 217 -5.132819 8 C s
# 131 4.808194 5 C px 44 -4.420896 2 O px
# 43 3.311704 2 O s 342 3.041186 14 H s
#
# Vector 119 Occ=0.000000D+00 E= 6.299851D-01
# MO Center= -9.9D-01, -3.4D-01, -1.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.156233 5 C s 213 -13.113253 8 C s
# 72 -10.539252 3 C s 68 -5.673879 3 C s
# 10 5.107795 1 C s 69 4.952451 3 C px
# 127 4.728356 5 C px 217 -4.513726 8 C s
# 159 -3.401372 6 F s 73 -3.232513 3 C px
#
# Vector 120 Occ=0.000000D+00 E= 6.582679D-01
# MO Center= 2.8D-01, -5.5D-01, -3.3D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.474518 5 C s 217 -8.269127 8 C s
# 68 -5.794280 3 C s 126 5.356873 5 C s
# 72 -4.947273 3 C s 213 4.473775 8 C s
# 128 -3.439553 5 C py 73 -3.285787 3 C px
# 127 -3.276296 5 C px 133 3.075389 5 C pz
#
# Vector 121 Occ=0.000000D+00 E= 6.605139D-01
# MO Center= 7.4D-04, 2.4D-01, 8.5D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 16.944408 3 C s 126 -13.373705 5 C s
# 213 12.722843 8 C s 14 -4.460828 1 C s
# 217 4.166522 8 C s 72 4.066299 3 C s
# 130 -3.971316 5 C s 73 -3.878085 3 C px
# 127 3.783052 5 C px 129 -3.466974 5 C pz
#
# Vector 122 Occ=0.000000D+00 E= 6.712550D-01
# MO Center= -7.2D-02, 3.4D-01, -3.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.223244 5 C s 72 14.905112 3 C s
# 213 -11.315892 8 C s 130 -10.249837 5 C s
# 68 8.237413 3 C s 101 -6.486189 4 O s
# 122 -6.097979 5 C s 159 -5.478006 6 F s
# 73 5.387868 3 C px 188 -3.836861 7 F s
#
# Vector 123 Occ=0.000000D+00 E= 6.740498D-01
# MO Center= 2.9D-01, 6.1D-01, -1.5D-02, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 23.195869 8 C s 130 22.500918 5 C s
# 72 -19.292415 3 C s 68 -19.053159 3 C s
# 126 14.153715 5 C s 73 -6.959027 3 C px
# 101 6.340575 4 O s 209 -6.128810 8 C s
# 188 -5.956984 7 F s 246 -5.317484 9 F s
#
# Vector 124 Occ=0.000000D+00 E= 6.890526D-01
# MO Center= -2.2D-01, -6.7D-03, -5.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.899764 5 C s 213 -24.059353 8 C s
# 130 -10.381920 5 C s 72 8.929444 3 C s
# 304 6.777793 11 O s 122 -6.060815 5 C s
# 209 6.076365 8 C s 43 -5.056355 2 O s
# 188 -4.446867 7 F s 70 -3.910100 3 C py
#
# Vector 125 Occ=0.000000D+00 E= 7.067891D-01
# MO Center= -1.9D-01, -1.0D-02, -1.3D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.740133 5 C s 213 -8.803940 8 C s
# 68 8.146000 3 C s 10 -5.801426 1 C s
# 72 -5.423446 3 C s 44 -4.959172 2 O px
# 304 4.896355 11 O s 73 -4.683506 3 C px
# 217 -4.680029 8 C s 159 4.105178 6 F s
#
# Vector 126 Occ=0.000000D+00 E= 7.275723D-01
# MO Center= 4.4D-02, -7.2D-02, 1.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 11.381191 8 C s 68 -9.130997 3 C s
# 130 8.604419 5 C s 10 7.896867 1 C s
# 275 -6.537679 10 F s 217 -5.668439 8 C s
# 215 4.553375 8 C py 127 -4.285397 5 C px
# 216 4.239298 8 C pz 126 4.206607 5 C s
#
# Vector 127 Occ=0.000000D+00 E= 7.510221D-01
# MO Center= -6.4D-01, -3.4D-01, -4.8D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.425513 5 C s 130 -16.917280 5 C s
# 10 -9.936065 1 C s 213 -9.391486 8 C s
# 68 -8.225763 3 C s 217 7.702141 8 C s
# 43 6.303095 2 O s 72 4.458414 3 C s
# 246 4.460347 9 F s 122 -4.320905 5 C s
#
# Vector 128 Occ=0.000000D+00 E= 7.570047D-01
# MO Center= -1.6D+00, -7.1D-01, 9.3D-03, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -16.008374 2 O s 10 15.454828 1 C s
# 68 10.170660 3 C s 72 8.239612 3 C s
# 71 -5.767019 3 C pz 130 -5.181385 5 C s
# 70 -4.984349 3 C py 97 4.943141 4 O s
# 126 -4.802222 5 C s 11 4.534279 1 C px
#
# Vector 129 Occ=0.000000D+00 E= 7.937425D-01
# MO Center= 1.5D-01, -2.9D-01, 2.4D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.945833 3 C s 246 4.713376 9 F s
# 217 -4.313029 8 C s 130 -3.954866 5 C s
# 10 -3.554576 1 C s 44 -3.408531 2 O px
# 214 -3.239803 8 C px 213 -3.148292 8 C s
# 73 3.057267 3 C px 131 2.894193 5 C px
#
# Vector 130 Occ=0.000000D+00 E= 7.989526D-01
# MO Center= -7.5D-02, -1.1D+00, 1.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.933439 3 C s 130 -13.816093 5 C s
# 10 11.857352 1 C s 44 5.741951 2 O px
# 43 -5.687629 2 O s 73 3.838497 3 C px
# 6 -3.558865 1 C s 131 3.571414 5 C px
# 126 -3.214730 5 C s 11 2.509113 1 C px
#
# Vector 131 Occ=0.000000D+00 E= 8.245056D-01
# MO Center= -7.5D-01, -4.0D-01, -1.2D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.084875 5 C s 159 -6.075204 6 F s
# 69 -5.660643 3 C px 68 -4.437349 3 C s
# 130 4.332534 5 C s 71 3.759877 3 C pz
# 10 3.601620 1 C s 213 -3.496233 8 C s
# 44 3.401535 2 O px 101 -3.413340 4 O s
#
# Vector 132 Occ=0.000000D+00 E= 8.362396D-01
# MO Center= -3.0D+00, -9.4D-01, -2.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.011921 1 C s 213 1.969726 8 C s
# 69 -1.760114 3 C px 217 -1.678220 8 C s
# 127 -1.548652 5 C px 68 -1.416742 3 C s
# 44 1.295909 2 O px 214 -1.117795 8 C px
# 246 1.075608 9 F s 70 -1.062044 3 C py
#
# Vector 133 Occ=0.000000D+00 E= 8.535099D-01
# MO Center= -9.8D-01, -3.0D-01, -3.8D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.031042 5 C s 130 -10.448858 5 C s
# 68 -6.708003 3 C s 69 -5.767274 3 C px
# 14 5.505169 1 C s 217 4.982398 8 C s
# 70 -4.665721 3 C py 128 4.448595 5 C py
# 129 4.305656 5 C pz 246 3.337261 9 F s
#
# Vector 134 Occ=0.000000D+00 E= 9.004776D-01
# MO Center= -5.0D-01, 7.9D-02, 5.8D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.139396 2 O s 126 3.750424 5 C s
# 70 3.242258 3 C py 72 -3.182199 3 C s
# 304 -3.098462 11 O s 97 -2.872918 4 O s
# 68 -2.305601 3 C s 188 -2.056378 7 F s
# 10 -1.937324 1 C s 71 1.932208 3 C pz
#
# Vector 135 Occ=0.000000D+00 E= 9.095518D-01
# MO Center= 8.9D-01, -9.6D-01, 3.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.136922 8 C s 126 11.274161 5 C s
# 130 -7.614927 5 C s 304 -7.396693 11 O s
# 213 4.406546 8 C s 215 -4.080886 8 C py
# 352 3.396103 15 H s 159 -3.377906 6 F s
# 132 3.210330 5 C py 72 -2.885517 3 C s
#
# Vector 136 Occ=0.000000D+00 E= 9.394117D-01
# MO Center= -1.2D+00, -5.5D-01, -1.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.220355 5 C s 68 -5.647592 3 C s
# 217 4.867395 8 C s 69 -4.392303 3 C px
# 10 4.293276 1 C s 213 -4.108264 8 C s
# 72 -3.560890 3 C s 97 -3.265018 4 O s
# 246 3.149182 9 F s 73 -2.601432 3 C px
#
# Vector 137 Occ=0.000000D+00 E= 9.737039D-01
# MO Center= -9.3D-01, -5.0D-01, -3.7D-04, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.636103 3 C s 304 -3.520717 11 O s
# 213 3.338910 8 C s 127 -2.894187 5 C px
# 39 2.661118 2 O s 101 -2.206414 4 O s
# 71 1.857936 3 C pz 215 -1.775588 8 C py
# 97 1.457652 4 O s 219 -1.290833 8 C py
#
# Vector 138 Occ=0.000000D+00 E= 1.013213D+00
# MO Center= -6.5D-01, -7.8D-01, -4.5D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 7.474714 8 C s 130 -6.579966 5 C s
# 300 -3.521840 11 O s 215 -3.371802 8 C py
# 126 -2.888227 5 C s 304 -2.393587 11 O s
# 72 -1.828730 3 C s 218 -1.781105 8 C px
# 43 1.606208 2 O s 39 -1.563536 2 O s
#
# Vector 139 Occ=0.000000D+00 E= 1.024863D+00
# MO Center= -2.0D+00, -8.6D-01, -1.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.008616 3 C s 126 -4.371436 5 C s
# 127 2.616788 5 C px 304 1.977369 11 O s
# 130 -1.900852 5 C s 131 1.801969 5 C px
# 13 -1.666253 1 C pz 97 -1.667353 4 O s
# 69 1.483836 3 C px 75 -1.307765 3 C pz
#
# Vector 140 Occ=0.000000D+00 E= 1.040511D+00
# MO Center= -8.3D-01, -6.7D-01, -7.5D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.352960 2 O s 126 -4.141229 5 C s
# 214 -2.749511 8 C px 127 2.655513 5 C px
# 304 -2.553692 11 O s 69 2.513135 3 C px
# 73 -2.436546 3 C px 39 -2.269230 2 O s
# 72 -2.141281 3 C s 217 2.086151 8 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.054503D+00
# MO Center= -9.2D-01, -6.6D-01, 6.3D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.649245 3 C s 72 6.263354 3 C s
# 130 -5.996197 5 C s 126 -5.637295 5 C s
# 304 -4.216028 11 O s 73 3.573559 3 C px
# 275 2.648345 10 F s 300 2.646822 11 O s
# 43 -2.440093 2 O s 39 -1.932238 2 O s
#
# Vector 142 Occ=0.000000D+00 E= 1.065615D+00
# MO Center= -1.6D+00, -5.1D-01, 1.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.021998 3 C s 130 -9.349021 5 C s
# 73 5.098215 3 C px 126 4.340949 5 C s
# 43 -3.452320 2 O s 131 3.275364 5 C px
# 97 3.138996 4 O s 101 3.086675 4 O s
# 217 -2.879699 8 C s 70 -2.505310 3 C py
#
# Vector 143 Occ=0.000000D+00 E= 1.073425D+00
# MO Center= -6.7D-01, -5.6D-01, 1.9D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 -5.108297 11 O s 217 4.928416 8 C s
# 300 3.149419 11 O s 97 2.883014 4 O s
# 10 -2.781895 1 C s 101 2.686400 4 O s
# 68 -2.573419 3 C s 14 -2.400417 1 C s
# 74 -1.882087 3 C py 128 -1.874817 5 C py
#
# Vector 144 Occ=0.000000D+00 E= 1.084882D+00
# MO Center= -9.5D-01, -4.1D-01, 2.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 3.635561 4 O s 39 3.517503 2 O s
# 304 3.525738 11 O s 128 -2.689696 5 C py
# 217 -2.696408 8 C s 97 -2.459459 4 O s
# 43 -2.363034 2 O s 300 -2.302360 11 O s
# 72 2.042431 3 C s 213 1.959871 8 C s
#
# Vector 145 Occ=0.000000D+00 E= 1.091477D+00
# MO Center= -6.8D-01, -4.5D-01, 1.4D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.537346 3 C s 72 6.311738 3 C s
# 130 -6.020004 5 C s 101 -4.356679 4 O s
# 304 3.727192 11 O s 10 3.266189 1 C s
# 39 -2.483840 2 O s 73 2.308911 3 C px
# 217 -2.202074 8 C s 213 -2.175366 8 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.102226D+00
# MO Center= -3.1D-01, -5.9D-01, 9.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.978339 11 O s 130 -5.995336 5 C s
# 215 3.813758 8 C py 302 3.118986 11 O py
# 73 2.857696 3 C px 39 -2.817564 2 O s
# 213 -2.685393 8 C s 126 -2.563818 5 C s
# 68 2.299678 3 C s 217 2.266994 8 C s
#
# Vector 147 Occ=0.000000D+00 E= 1.118579D+00
# MO Center= -1.5D+00, 8.7D-01, 3.4D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.002234 8 C s 72 -7.246626 3 C s
# 131 -3.709238 5 C px 130 -3.288564 5 C s
# 300 3.260406 11 O s 213 -3.008015 8 C s
# 101 2.992689 4 O s 39 -2.597095 2 O s
# 73 -2.458991 3 C px 74 -2.333844 3 C py
#
# Vector 148 Occ=0.000000D+00 E= 1.127584D+00
# MO Center= -8.5D-01, 8.5D-02, 2.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.186327 3 C s 126 -6.344937 5 C s
# 217 -4.942912 8 C s 72 4.679463 3 C s
# 39 4.134823 2 O s 129 -3.691764 5 C pz
# 73 3.484303 3 C px 127 3.216270 5 C px
# 214 -2.886398 8 C px 69 2.789555 3 C px
#
# Vector 149 Occ=0.000000D+00 E= 1.153589D+00
# MO Center= -1.1D+00, -4.4D-01, -8.1D-03, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.890643 3 C s 126 -11.581804 5 C s
# 130 8.117009 5 C s 10 -4.318975 1 C s
# 73 -3.916593 3 C px 44 -3.674237 2 O px
# 69 3.656372 3 C px 39 3.460288 2 O s
# 14 -3.104812 1 C s 300 3.089960 11 O s
#
# Vector 150 Occ=0.000000D+00 E= 1.157221D+00
# MO Center= -6.0D-01, -1.5D-01, 1.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.722201 5 C s 72 -7.995033 3 C s
# 300 7.731859 11 O s 73 -7.308651 3 C px
# 213 -6.471737 8 C s 215 4.618088 8 C py
# 43 -3.237116 2 O s 128 -3.229182 5 C py
# 97 3.063612 4 O s 131 -2.971463 5 C px
#
# Vector 151 Occ=0.000000D+00 E= 1.172450D+00
# MO Center= -7.3D-01, -4.8D-01, -2.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.744070 3 C s 217 -11.038646 8 C s
# 39 6.523910 2 O s 73 5.725492 3 C px
# 131 5.056158 5 C px 101 -4.959642 4 O s
# 130 -4.477860 5 C s 10 -3.441447 1 C s
# 43 -3.439267 2 O s 127 -2.467532 5 C px
#
# Vector 152 Occ=0.000000D+00 E= 1.192279D+00
# MO Center= -4.8D-01, -8.5D-02, 4.1D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.036721 3 C s 130 -9.646815 5 C s
# 213 -9.007013 8 C s 68 -7.054066 3 C s
# 126 6.435880 5 C s 73 5.983746 3 C px
# 300 5.147680 11 O s 129 4.325286 5 C pz
# 131 3.994176 5 C px 10 3.964359 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 1.219612D+00
# MO Center= -1.7D+00, -5.7D-01, -1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.647567 2 O s 43 5.144849 2 O s
# 10 -4.957736 1 C s 14 -4.694213 1 C s
# 11 -3.917448 1 C px 68 -3.434672 3 C s
# 217 -2.647257 8 C s 97 2.553033 4 O s
# 69 2.444117 3 C px 130 2.435594 5 C s
#
# Vector 154 Occ=0.000000D+00 E= 1.223882D+00
# MO Center= -5.5D-01, -2.2D-01, 1.8D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.176626 11 O s 126 -3.954516 5 C s
# 10 3.806078 1 C s 72 -3.735936 3 C s
# 215 3.102128 8 C py 97 -2.734357 4 O s
# 128 2.512788 5 C py 214 -2.395461 8 C px
# 39 -2.365524 2 O s 129 -1.927991 5 C pz
#
# Vector 155 Occ=0.000000D+00 E= 1.235374D+00
# MO Center= 1.4D-01, -1.8D-01, 4.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.707994 8 C s 72 -4.772222 3 C s
# 300 4.535636 11 O s 97 -4.469759 4 O s
# 304 -4.431396 11 O s 216 -3.610249 8 C pz
# 213 3.402802 8 C s 68 3.369490 3 C s
# 126 -2.917840 5 C s 70 2.590343 3 C py
#
# Vector 156 Occ=0.000000D+00 E= 1.258424D+00
# MO Center= -8.0D-01, -6.0D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.804440 5 C s 10 -9.202432 1 C s
# 213 -5.431867 8 C s 43 5.155783 2 O s
# 14 -4.819562 1 C s 39 4.226901 2 O s
# 11 -3.796489 1 C px 300 3.538736 11 O s
# 122 -3.123866 5 C s 127 -3.011836 5 C px
#
# Vector 157 Occ=0.000000D+00 E= 1.275128D+00
# MO Center= -3.5D-01, -2.2D-01, -5.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.583112 1 C s 126 -7.975867 5 C s
# 213 4.888629 8 C s 43 -4.846461 2 O s
# 14 4.121957 1 C s 39 -4.021236 2 O s
# 300 -3.294376 11 O s 11 2.999837 1 C px
# 130 -2.813484 5 C s 44 2.504577 2 O px
#
# Vector 158 Occ=0.000000D+00 E= 1.278804D+00
# MO Center= -1.8D+00, -4.5D-01, -3.2D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.376541 3 C s 213 -4.243469 8 C s
# 10 -3.297654 1 C s 72 2.991945 3 C s
# 39 -2.963287 2 O s 126 2.648365 5 C s
# 97 -2.327773 4 O s 275 2.056501 10 F s
# 300 1.983279 11 O s 217 -1.892889 8 C s
#
# Vector 159 Occ=0.000000D+00 E= 1.296072D+00
# MO Center= -6.1D-01, -2.4D-01, -1.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.720002 5 C s 72 -6.135095 3 C s
# 216 2.703107 8 C pz 126 2.657674 5 C s
# 73 -2.557800 3 C px 39 2.504177 2 O s
# 10 -2.418533 1 C s 97 -2.112303 4 O s
# 43 1.880792 2 O s 128 -1.822595 5 C py
#
# Vector 160 Occ=0.000000D+00 E= 1.308380D+00
# MO Center= 4.2D-01, -8.4D-02, 1.5D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.838686 1 C s 126 -4.542544 5 C s
# 159 -3.527645 6 F s 44 3.368074 2 O px
# 275 3.218043 10 F s 246 -2.997084 9 F s
# 14 2.653022 1 C s 69 2.638032 3 C px
# 127 2.597251 5 C px 130 -2.435590 5 C s
#
# Vector 161 Occ=0.000000D+00 E= 1.314125D+00
# MO Center= 4.1D-02, 4.1D-01, -2.5D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.317939 5 C s 72 5.718479 3 C s
# 10 -5.665557 1 C s 68 5.359283 3 C s
# 217 -4.806824 8 C s 128 -4.024863 5 C py
# 188 3.558456 7 F s 14 -3.405649 1 C s
# 159 -2.789615 6 F s 143 -2.492128 5 C dyy
#
# Vector 162 Occ=0.000000D+00 E= 1.323864D+00
# MO Center= -1.2D-01, -9.3D-02, 4.7D-03, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.118929 3 C s 213 -6.803453 8 C s
# 72 -6.401185 3 C s 97 -5.842990 4 O s
# 130 5.824951 5 C s 214 4.572677 8 C px
# 129 3.114217 5 C pz 39 -3.007118 2 O s
# 300 2.676202 11 O s 127 2.634273 5 C px
#
# Vector 163 Occ=0.000000D+00 E= 1.338650D+00
# MO Center= 2.0D-02, 7.9D-02, 2.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.758077 8 C s 72 -5.051692 3 C s
# 213 -3.288848 8 C s 275 -2.836137 10 F s
# 97 2.668014 4 O s 39 2.364243 2 O s
# 155 2.209293 6 F s 69 2.151654 3 C px
# 232 1.977934 8 C dzz 131 -1.953016 5 C px
#
# Vector 164 Occ=0.000000D+00 E= 1.346047D+00
# MO Center= 6.8D-01, -1.0D-01, 1.2D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.833158 8 C s 68 5.263659 3 C s
# 126 -5.093222 5 C s 72 4.543604 3 C s
# 97 3.547148 4 O s 352 -3.024352 15 H s
# 128 2.690518 5 C py 209 -2.548326 8 C s
# 217 -2.476595 8 C s 71 -2.192041 3 C pz
#
# Vector 165 Occ=0.000000D+00 E= 1.366084D+00
# MO Center= 7.2D-01, 2.4D-01, 1.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.838119 3 C s 242 3.029773 9 F s
# 271 -3.015734 10 F s 246 -2.921288 9 F s
# 213 -2.776113 8 C s 126 -2.652662 5 C s
# 216 2.582237 8 C pz 217 2.510114 8 C s
# 73 -2.362115 3 C px 14 -2.318596 1 C s
#
# Vector 166 Occ=0.000000D+00 E= 1.374109D+00
# MO Center= -4.4D-02, -3.6D-01, 2.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.753276 5 C s 213 7.197761 8 C s
# 72 -4.866640 3 C s 73 -4.648774 3 C px
# 68 4.317276 3 C s 217 -2.735490 8 C s
# 14 -2.715852 1 C s 352 -2.321760 15 H s
# 209 -2.224335 8 C s 232 -1.954892 8 C dzz
#
# Vector 167 Occ=0.000000D+00 E= 1.381161D+00
# MO Center= 1.2D+00, 3.9D-01, 6.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.346113 5 C s 217 -12.706344 8 C s
# 275 3.977561 10 F s 184 3.858108 7 F s
# 213 -3.564803 8 C s 43 -3.301963 2 O s
# 133 3.127865 5 C pz 14 -3.100154 1 C s
# 188 -2.934123 7 F s 73 -2.900234 3 C px
#
# Vector 168 Occ=0.000000D+00 E= 1.391754D+00
# MO Center= -3.3D-01, -5.2D-01, -7.2D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.412108 5 C s 126 -7.903992 5 C s
# 68 7.634829 3 C s 72 -4.846513 3 C s
# 217 -3.741630 8 C s 352 3.402137 15 H s
# 122 3.044101 5 C s 39 2.799151 2 O s
# 43 -2.515087 2 O s 44 -2.389244 2 O px
#
# Vector 169 Occ=0.000000D+00 E= 1.402668D+00
# MO Center= -6.1D-01, 7.3D-02, -9.6D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.621650 5 C s 72 -12.984746 3 C s
# 73 -6.782914 3 C px 217 -6.021697 8 C s
# 126 -4.568395 5 C s 242 -4.220518 9 F s
# 68 3.135019 3 C s 159 -2.695017 6 F s
# 133 2.630838 5 C pz 39 -2.546869 2 O s
#
# Vector 170 Occ=0.000000D+00 E= 1.406948D+00
# MO Center= -2.6D-02, 5.7D-01, -3.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.845772 3 C s 217 4.440400 8 C s
# 73 -3.445524 3 C px 43 -2.777885 2 O s
# 72 -2.465835 3 C s 39 -2.424050 2 O s
# 14 -2.405560 1 C s 213 -2.222840 8 C s
# 130 2.107048 5 C s 127 1.981040 5 C px
#
# Vector 171 Occ=0.000000D+00 E= 1.407987D+00
# MO Center= -6.2D-01, -3.7D-01, 5.8D-03, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.642121 5 C s 217 -6.708636 8 C s
# 213 4.819892 8 C s 126 3.611202 5 C s
# 127 -3.297849 5 C px 13 2.743721 1 C pz
# 69 -2.708821 3 C px 72 -2.533420 3 C s
# 74 -2.527535 3 C py 73 -2.343368 3 C px
#
# Vector 172 Occ=0.000000D+00 E= 1.416943D+00
# MO Center= -1.2D+00, -2.0D-01, -1.2D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.145978 5 C s 72 -9.902018 3 C s
# 217 -6.117728 8 C s 73 -4.886387 3 C px
# 126 -4.153327 5 C s 10 -3.047612 1 C s
# 68 3.056000 3 C s 133 2.911586 5 C pz
# 331 -2.914890 13 H s 14 -2.286199 1 C s
#
# Vector 173 Occ=0.000000D+00 E= 1.427312D+00
# MO Center= 6.3D-01, 1.3D-02, -5.1D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.979921 5 C s 217 -9.586063 8 C s
# 10 5.720268 1 C s 43 -3.393855 2 O s
# 72 3.053087 3 C s 101 -2.640337 4 O s
# 155 2.641547 6 F s 159 -2.570741 6 F s
# 68 2.423446 3 C s 132 -2.412218 5 C py
#
# Vector 174 Occ=0.000000D+00 E= 1.437222D+00
# MO Center= 4.1D-01, 2.3D-01, -3.3D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.531930 3 C s 126 -7.327255 5 C s
# 10 -6.260403 1 C s 97 -5.808159 4 O s
# 14 -4.355250 1 C s 271 4.052355 10 F s
# 130 3.561177 5 C s 213 3.402704 8 C s
# 184 3.221192 7 F s 214 3.178610 8 C px
#
# Vector 175 Occ=0.000000D+00 E= 1.443544D+00
# MO Center= 4.0D-01, 2.2D-01, -2.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.303458 5 C s 72 -6.427879 3 C s
# 68 4.783108 3 C s 188 -3.714230 7 F s
# 184 3.537785 7 F s 217 -3.106264 8 C s
# 133 2.668568 5 C pz 43 -2.152829 2 O s
# 275 -2.054835 10 F s 64 -2.006664 3 C s
#
# Vector 176 Occ=0.000000D+00 E= 1.460401D+00
# MO Center= -3.2D-01, -1.3D-01, -3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.940963 5 C s 68 -17.573011 3 C s
# 72 -14.649666 3 C s 10 -10.460786 1 C s
# 217 -8.868554 8 C s 43 8.531968 2 O s
# 213 -6.335675 8 C s 64 4.462235 3 C s
# 126 3.958708 5 C s 131 -3.551748 5 C px
#
# Vector 177 Occ=0.000000D+00 E= 1.469979D+00
# MO Center= 3.6D-01, 1.8D-01, -8.5D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.101271 1 C s 126 5.370887 5 C s
# 155 -3.416819 6 F s 97 -3.200610 4 O s
# 39 2.919876 2 O s 242 -2.918277 9 F s
# 72 -2.766826 3 C s 214 2.584108 8 C px
# 217 2.573229 8 C s 71 2.509299 3 C pz
#
# Vector 178 Occ=0.000000D+00 E= 1.487043D+00
# MO Center= -1.0D+00, -3.7D-01, -1.2D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 16.228543 1 C s 126 9.841922 5 C s
# 130 8.311484 5 C s 213 -7.509930 8 C s
# 6 -5.334243 1 C s 29 -4.709432 1 C dzz
# 24 -4.022996 1 C dxx 73 -3.995134 3 C px
# 72 -3.945770 3 C s 27 -3.600147 1 C dyy
#
# Vector 179 Occ=0.000000D+00 E= 1.499070D+00
# MO Center= -2.3D-01, 3.2D-01, -1.8D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.288791 5 C s 10 10.147007 1 C s
# 217 -9.000317 8 C s 126 -6.465671 5 C s
# 184 4.495743 7 F s 6 -4.302943 1 C s
# 72 -4.202826 3 C s 68 -3.922872 3 C s
# 271 -3.247435 10 F s 27 -3.188985 1 C dyy
#
# Vector 180 Occ=0.000000D+00 E= 1.509595D+00
# MO Center= -3.3D-01, -1.1D-01, -1.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.459375 5 C s 72 -10.343813 3 C s
# 126 -7.296630 5 C s 68 6.170291 3 C s
# 10 5.093801 1 C s 73 -4.936356 3 C px
# 131 -4.382758 5 C px 155 4.031919 6 F s
# 304 -3.019616 11 O s 300 -2.736820 11 O s
#
# Vector 181 Occ=0.000000D+00 E= 1.519673D+00
# MO Center= 2.4D-01, 1.1D-01, 1.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.208210 5 C s 10 -7.585196 1 C s
# 130 4.883018 5 C s 72 -3.512017 3 C s
# 6 2.943401 1 C s 122 -2.600662 5 C s
# 27 2.498142 1 C dyy 145 -2.310056 5 C dzz
# 73 -2.238155 3 C px 275 -2.179058 10 F s
#
# Vector 182 Occ=0.000000D+00 E= 1.539736D+00
# MO Center= 1.1D-01, 9.3D-02, -5.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 16.623066 5 C s 130 7.742744 5 C s
# 213 6.390393 8 C s 159 -4.852564 6 F s
# 122 -4.804135 5 C s 68 -4.464410 3 C s
# 145 -3.812225 5 C dzz 143 -3.782395 5 C dyy
# 188 -3.493290 7 F s 155 3.400015 6 F s
#
# Vector 183 Occ=0.000000D+00 E= 1.552393D+00
# MO Center= -3.8D-01, -5.9D-02, 9.5D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.899396 5 C s 72 -4.407891 3 C s
# 122 -3.902651 5 C s 130 3.918057 5 C s
# 10 -3.756559 1 C s 140 -3.720822 5 C dxx
# 214 3.597666 8 C px 6 3.454613 1 C s
# 246 -2.856698 9 F s 143 -2.767708 5 C dyy
#
# Vector 184 Occ=0.000000D+00 E= 1.580153D+00
# MO Center= 5.2D-01, 4.6D-01, 2.6D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.452137 1 C s 130 6.519547 5 C s
# 159 -5.553349 6 F s 126 5.173977 5 C s
# 72 -3.975648 3 C s 213 3.851018 8 C s
# 68 -3.789139 3 C s 271 3.712101 10 F s
# 6 -3.420884 1 C s 129 -3.161647 5 C pz
#
# Vector 185 Occ=0.000000D+00 E= 1.591939D+00
# MO Center= -1.6D-01, -1.1D-01, 1.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.779536 8 C s 68 -15.418744 3 C s
# 72 -12.674580 3 C s 130 12.663167 5 C s
# 43 7.167023 2 O s 209 -5.541890 8 C s
# 10 -5.418912 1 C s 64 4.206150 3 C s
# 230 -4.081848 8 C dyy 232 -3.991274 8 C dzz
#
# Vector 186 Occ=0.000000D+00 E= 1.606772D+00
# MO Center= -3.1D-01, -2.1D-01, -2.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.237787 8 C s 68 -9.922631 3 C s
# 10 6.029292 1 C s 209 -4.796365 8 C s
# 128 4.560886 5 C py 126 -4.528036 5 C s
# 275 -4.078591 10 F s 230 -3.729870 8 C dyy
# 155 3.407398 6 F s 227 -3.332453 8 C dxx
#
# Vector 187 Occ=0.000000D+00 E= 1.625005D+00
# MO Center= -2.8D-01, -3.1D-02, 1.9D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 18.951825 8 C s 126 -12.257824 5 C s
# 68 -4.991598 3 C s 72 -4.869439 3 C s
# 209 -4.525340 8 C s 127 -3.852596 5 C px
# 43 3.705079 2 O s 122 3.615488 5 C s
# 188 3.258447 7 F s 304 -3.234907 11 O s
#
# Vector 188 Occ=0.000000D+00 E= 1.631461D+00
# MO Center= 1.0D+00, 3.1D-01, -2.0D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.435106 8 C s 217 4.445221 8 C s
# 130 -3.840165 5 C s 68 3.702325 3 C s
# 10 3.490953 1 C s 39 -3.297951 2 O s
# 242 -3.017514 9 F s 209 -2.909724 8 C s
# 97 2.839727 4 O s 246 -2.822675 9 F s
#
# Vector 189 Occ=0.000000D+00 E= 1.649704D+00
# MO Center= -9.7D-01, 1.3D-01, 1.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.039235 3 C s 10 -4.511304 1 C s
# 126 4.198533 5 C s 128 -3.023629 5 C py
# 64 -2.932411 3 C s 82 -2.493518 3 C dxx
# 155 -2.424048 6 F s 87 -2.404241 3 C dzz
# 6 2.382146 1 C s 300 2.243949 11 O s
#
# Vector 190 Occ=0.000000D+00 E= 1.678770D+00
# MO Center= -1.5D+00, -3.7D-01, -1.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.154498 1 C s 213 9.886590 8 C s
# 6 -8.361645 1 C s 29 -5.416352 1 C dzz
# 27 -5.188809 1 C dyy 126 -4.885715 5 C s
# 43 -4.011084 2 O s 69 3.732193 3 C px
# 24 -3.534372 1 C dxx 68 3.421586 3 C s
#
# Vector 191 Occ=0.000000D+00 E= 1.699187D+00
# MO Center= 2.5D-01, 2.6D-01, 5.7D-03, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 14.119414 5 C s 68 -6.867748 3 C s
# 97 -4.373213 4 O s 39 3.704568 2 O s
# 188 -3.551083 7 F s 72 -3.425975 3 C s
# 122 -3.442316 5 C s 70 3.265140 3 C py
# 43 3.224367 2 O s 71 3.199202 3 C pz
#
# Vector 192 Occ=0.000000D+00 E= 1.716907D+00
# MO Center= -5.8D-01, -1.9D-01, -3.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 17.520057 5 C s 213 -13.751118 8 C s
# 128 -4.590013 5 C py 10 -4.458435 1 C s
# 122 -4.431280 5 C s 143 -4.197230 5 C dyy
# 184 3.840125 7 F s 209 3.151767 8 C s
# 39 -3.048451 2 O s 140 -2.684139 5 C dxx
#
# Vector 193 Occ=0.000000D+00 E= 1.802334D+00
# MO Center= -8.2D-01, 7.4D-02, 3.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.464651 5 C s 213 -8.303316 8 C s
# 68 -7.275317 3 C s 122 -5.437958 5 C s
# 143 -3.912102 5 C dyy 145 -3.787141 5 C dzz
# 140 -3.410450 5 C dxx 10 2.949770 1 C s
# 69 -2.316438 3 C px 159 -2.301407 6 F s
#
# Vector 194 Occ=0.000000D+00 E= 1.834953D+00
# MO Center= 7.5D-01, -6.0D-01, 3.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.777175 5 C s 68 -4.100135 3 C s
# 130 -4.069649 5 C s 155 -3.328682 6 F s
# 72 3.215021 3 C s 129 -2.769474 5 C pz
# 128 -2.737022 5 C py 43 2.399008 2 O s
# 70 2.364918 3 C py 71 2.357943 3 C pz
#
# Vector 195 Occ=0.000000D+00 E= 1.849495D+00
# MO Center= 8.3D-01, -8.4D-01, 4.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -6.777627 5 C s 68 6.616121 3 C s
# 214 3.160736 8 C px 246 -2.756334 9 F s
# 216 -2.472934 8 C pz 122 2.134958 5 C s
# 64 -1.897262 3 C s 69 1.751272 3 C px
# 143 1.645166 5 C dyy 271 1.532047 10 F s
#
# Vector 196 Occ=0.000000D+00 E= 1.892037D+00
# MO Center= -1.3D+00, -2.5D-01, -2.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.316753 5 C s 213 -4.065698 8 C s
# 68 -3.131585 3 C s 122 -2.822166 5 C s
# 128 -2.418639 5 C py 143 -2.158292 5 C dyy
# 155 -1.808961 6 F s 145 -1.558982 5 C dzz
# 140 -1.420640 5 C dxx 159 -1.351381 6 F s
#
# Vector 197 Occ=0.000000D+00 E= 1.936964D+00
# MO Center= 3.9D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.815108 8 C s 130 -5.953034 5 C s
# 217 3.399756 8 C s 68 2.450905 3 C s
# 209 -2.134486 8 C s 126 -1.950155 5 C s
# 275 -1.956625 10 F s 72 1.856135 3 C s
# 230 -1.837210 8 C dyy 184 -1.748558 7 F s
#
# Vector 198 Occ=0.000000D+00 E= 1.991569D+00
# MO Center= 1.5D-01, 4.3D-01, -1.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.568708 5 C s 126 -3.987903 5 C s
# 39 3.515631 2 O s 184 3.001165 7 F s
# 217 -2.879295 8 C s 128 -2.752753 5 C py
# 70 2.124934 3 C py 10 -2.090994 1 C s
# 43 1.909171 2 O s 71 1.693563 3 C pz
#
# Vector 199 Occ=0.000000D+00 E= 2.002670D+00
# MO Center= -3.5D-01, 6.2D-02, 2.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.960092 8 C s 130 1.973000 5 C s
# 68 -1.722804 3 C s 155 -1.098573 6 F s
# 209 -1.103578 8 C s 129 -1.090221 5 C pz
# 300 -1.050861 11 O s 159 -0.878214 6 F s
# 271 -0.846179 10 F s 84 -0.793644 3 C dxz
#
# Vector 200 Occ=0.000000D+00 E= 2.024372D+00
# MO Center= 5.3D-01, 3.2D-01, 1.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.770371 5 C s 213 2.207728 8 C s
# 127 -1.629702 5 C px 215 1.399945 8 C py
# 43 -1.376936 2 O s 130 1.319879 5 C s
# 69 -1.248322 3 C px 129 1.244360 5 C pz
# 10 1.224336 1 C s 300 1.192427 11 O s
#
# Vector 201 Occ=0.000000D+00 E= 2.037414D+00
# MO Center= 1.2D+00, -1.8D-01, 1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.875022 5 C s 300 5.838243 11 O s
# 351 -3.028334 15 H s 155 -2.996504 6 F s
# 10 -2.434184 1 C s 215 2.301169 8 C py
# 128 -2.231940 5 C py 213 -1.868789 8 C s
# 122 -1.837766 5 C s 71 1.740192 3 C pz
#
# Vector 202 Occ=0.000000D+00 E= 2.047170D+00
# MO Center= 8.4D-01, 1.5D-01, -3.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.342361 5 C s 213 2.754926 8 C s
# 217 2.616115 8 C s 97 -2.197819 4 O s
# 184 -2.137128 7 F s 122 -2.033811 5 C s
# 304 -1.897620 11 O s 69 -1.849044 3 C px
# 215 -1.556670 8 C py 130 -1.441782 5 C s
#
# Vector 203 Occ=0.000000D+00 E= 2.080090D+00
# MO Center= 6.2D-01, 3.3D-01, -2.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.315554 8 C s 10 2.131349 1 C s
# 68 -1.981972 3 C s 300 -1.923755 11 O s
# 130 -1.888166 5 C s 14 1.870758 1 C s
# 72 1.755607 3 C s 128 1.559621 5 C py
# 39 -1.355213 2 O s 126 -1.338790 5 C s
#
# Vector 204 Occ=0.000000D+00 E= 2.104554D+00
# MO Center= 9.6D-01, 1.3D-01, 3.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 3.920790 8 C s 126 2.941989 5 C s
# 39 -2.274877 2 O s 10 2.146124 1 C s
# 68 -2.002978 3 C s 97 -1.976681 4 O s
# 130 1.865359 5 C s 69 -1.714373 3 C px
# 242 -1.211076 9 F s 64 1.100416 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.138565D+00
# MO Center= -2.9D-01, 5.5D-02, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.548093 3 C s 213 -2.458925 8 C s
# 85 -1.827800 3 C dyy 129 1.806337 5 C pz
# 64 -1.620236 3 C s 214 1.622608 8 C px
# 215 -1.618582 8 C py 39 1.540640 2 O s
# 69 1.406621 3 C px 97 1.269712 4 O s
#
# Vector 206 Occ=0.000000D+00 E= 2.189158D+00
# MO Center= 7.2D-02, 6.0D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.521361 8 C s 68 -5.638292 3 C s
# 10 -3.703618 1 C s 39 3.543292 2 O s
# 217 -3.164899 8 C s 127 -2.989201 5 C px
# 209 -2.354155 8 C s 72 2.200887 3 C s
# 97 2.112503 4 O s 126 -2.042470 5 C s
#
# Vector 207 Occ=0.000000D+00 E= 2.232596D+00
# MO Center= 8.9D-01, 3.8D-01, -3.8D-03, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.981236 8 C s 130 3.168948 5 C s
# 300 -3.088634 11 O s 126 2.755212 5 C s
# 72 -2.528971 3 C s 159 -1.550642 6 F s
# 242 -1.442534 9 F s 129 -1.393532 5 C pz
# 275 -1.095281 10 F s 302 -1.072101 11 O py
#
# Vector 208 Occ=0.000000D+00 E= 2.258843D+00
# MO Center= 8.3D-01, -1.1D-01, 4.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.441853 5 C s 300 4.913592 11 O s
# 126 -4.525465 5 C s 217 -4.147480 8 C s
# 215 3.357552 8 C py 69 2.469122 3 C px
# 214 2.425460 8 C px 68 2.255459 3 C s
# 10 2.116656 1 C s 302 2.049308 11 O py
#
# Vector 209 Occ=0.000000D+00 E= 2.276441D+00
# MO Center= 5.1D-02, 8.6D-02, -1.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.868432 5 C s 39 4.970647 2 O s
# 68 -3.842825 3 C s 10 -3.195792 1 C s
# 213 2.795799 8 C s 300 -2.038848 11 O s
# 14 -1.990541 1 C s 184 -1.798842 7 F s
# 72 1.775902 3 C s 43 1.752754 2 O s
#
# Vector 210 Occ=0.000000D+00 E= 2.293175D+00
# MO Center= -1.1D-01, -2.7D-01, -3.7D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.479639 11 O s 130 4.370968 5 C s
# 126 -4.209576 5 C s 72 -3.538719 3 C s
# 39 3.504990 2 O s 351 -3.011477 15 H s
# 10 -2.866980 1 C s 14 -2.410520 1 C s
# 215 1.965525 8 C py 301 1.892534 11 O px
#
# Vector 211 Occ=0.000000D+00 E= 2.322553D+00
# MO Center= 3.6D-01, 7.3D-02, -2.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.013002 11 O s 39 -2.037265 2 O s
# 83 -1.671523 3 C dxy 10 1.579164 1 C s
# 188 -1.479395 7 F s 14 1.355882 1 C s
# 126 1.346744 5 C s 155 -1.131323 6 F s
# 215 1.128838 8 C py 230 -1.049644 8 C dyy
#
# Vector 212 Occ=0.000000D+00 E= 2.361464D+00
# MO Center= 9.4D-01, -4.4D-01, 2.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 302 3.584909 11 O py 215 3.552319 8 C py
# 217 -3.557109 8 C s 128 3.394278 5 C py
# 304 3.261236 11 O s 351 3.051438 15 H s
# 213 -3.015108 8 C s 300 2.717525 11 O s
# 126 -2.231786 5 C s 159 2.001613 6 F s
#
# Vector 213 Occ=0.000000D+00 E= 2.389530D+00
# MO Center= -5.9D-01, -3.7D-01, -8.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.579576 2 O s 126 -7.163306 5 C s
# 217 -5.399561 8 C s 72 4.727550 3 C s
# 70 3.608058 3 C py 351 3.112327 15 H s
# 41 2.672286 2 O py 71 2.478311 3 C pz
# 40 2.409523 2 O px 86 -2.193617 3 C dyz
#
# Vector 214 Occ=0.000000D+00 E= 2.422102D+00
# MO Center= 4.1D-01, -3.9D-01, 8.0D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 4.783770 15 H s 300 -4.269848 11 O s
# 130 4.206487 5 C s 126 -3.109714 5 C s
# 213 -2.596606 8 C s 217 -2.571997 8 C s
# 68 2.230477 3 C s 301 -2.003909 11 O px
# 303 -1.434295 11 O pz 72 -1.317318 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 2.461771D+00
# MO Center= 6.0D-01, -1.4D-01, -2.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.511950 3 C s 213 -3.403216 8 C s
# 39 -2.906339 2 O s 70 -1.931678 3 C py
# 214 1.880021 8 C px 126 1.832904 5 C s
# 304 1.716090 11 O s 41 -1.539774 2 O py
# 10 -1.384885 1 C s 43 -1.338977 2 O s
#
# Vector 216 Occ=0.000000D+00 E= 2.531961D+00
# MO Center= 6.7D-01, -1.7D-01, 1.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.817149 5 C s 72 -3.709077 3 C s
# 217 2.208675 8 C s 216 2.106658 8 C pz
# 271 -2.069952 10 F s 122 -1.932192 5 C s
# 73 -1.732387 3 C px 145 -1.639231 5 C dzz
# 275 -1.638426 10 F s 131 -1.596430 5 C px
#
# Vector 217 Occ=0.000000D+00 E= 2.550296D+00
# MO Center= 1.0D+00, 2.1D-01, 2.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.020326 5 C s 216 -2.913280 8 C pz
# 242 -2.807040 9 F s 214 2.334887 8 C px
# 271 2.262133 10 F s 246 -2.126279 9 F s
# 275 2.007572 10 F s 159 -1.985581 6 F s
# 155 -1.954798 6 F s 129 -1.766386 5 C pz
#
# Vector 218 Occ=0.000000D+00 E= 2.575057D+00
# MO Center= -1.0D+00, 2.1D-01, 2.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.180399 4 O s 71 -2.686784 3 C pz
# 70 -2.546138 3 C py 126 -2.434197 5 C s
# 64 -2.372785 3 C s 99 -2.195075 4 O py
# 100 -2.204576 4 O pz 14 -2.117010 1 C s
# 43 -1.998621 2 O s 184 1.946566 7 F s
#
# Vector 219 Occ=0.000000D+00 E= 2.588238D+00
# MO Center= -6.1D-01, 5.1D-02, 1.7D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.315830 4 O s 130 -2.786165 5 C s
# 86 -1.999837 3 C dyz 126 -2.008961 5 C s
# 69 1.817931 3 C px 128 1.744804 5 C py
# 71 -1.724786 3 C pz 101 1.545734 4 O s
# 98 1.525231 4 O px 214 1.457910 8 C px
#
# Vector 220 Occ=0.000000D+00 E= 2.597569D+00
# MO Center= -1.6D+00, -2.7D-02, 1.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.426788 4 O s 72 3.865123 3 C s
# 71 -3.084078 3 C pz 213 3.020982 8 C s
# 130 -2.492615 5 C s 70 -2.249361 3 C py
# 64 -2.216418 3 C s 126 -2.205082 5 C s
# 100 -2.181306 4 O pz 101 2.167523 4 O s
#
# Vector 221 Occ=0.000000D+00 E= 2.625668D+00
# MO Center= 3.4D-01, 1.7D-01, -2.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.759694 5 C pz 155 2.396766 6 F s
# 128 2.233799 5 C py 300 -2.094783 11 O s
# 159 1.835211 6 F s 184 -1.629048 7 F s
# 97 1.517538 4 O s 217 1.440729 8 C s
# 130 -1.361837 5 C s 39 -1.335716 2 O s
#
# Vector 222 Occ=0.000000D+00 E= 2.676564D+00
# MO Center= -4.3D-01, 2.2D-01, 9.0D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.826049 3 C s 217 -4.783027 8 C s
# 73 2.546052 3 C px 214 -2.480138 8 C px
# 97 -2.239899 4 O s 131 1.988213 5 C px
# 82 1.948605 3 C dxx 351 1.954039 15 H s
# 155 1.761922 6 F s 242 1.711539 9 F s
#
# Vector 223 Occ=0.000000D+00 E= 2.720963D+00
# MO Center= -1.6D+00, -7.8D-01, -3.4D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.552554 5 C s 321 3.431047 12 H s
# 72 -3.129005 3 C s 73 -2.661620 3 C px
# 12 1.712127 1 C py 43 1.681945 2 O s
# 126 -1.638312 5 C s 84 1.553309 3 C dxz
# 141 1.382217 5 C dxy 13 1.359486 1 C pz
#
# Vector 224 Occ=0.000000D+00 E= 2.744147D+00
# MO Center= -1.0D-02, 4.0D-02, -2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.470894 8 C s 97 3.513145 4 O s
# 72 2.775199 3 C s 184 -2.772224 7 F s
# 126 -2.658846 5 C s 128 2.598994 5 C py
# 217 -2.186417 8 C s 143 1.983753 5 C dyy
# 70 -1.689243 3 C py 321 -1.697362 12 H s
#
# Vector 225 Occ=0.000000D+00 E= 2.763987D+00
# MO Center= 5.0D-01, -2.3D-01, 1.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.059065 8 C s 126 -3.648109 5 C s
# 351 3.511324 15 H s 128 2.971613 5 C py
# 39 2.481076 2 O s 122 2.423200 5 C s
# 184 -2.409987 7 F s 130 1.868435 5 C s
# 321 1.678683 12 H s 129 -1.664346 5 C pz
#
# Vector 226 Occ=0.000000D+00 E= 2.827231D+00
# MO Center= 2.1D-01, 2.1D-01, -4.1D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.753584 3 C s 130 -4.402904 5 C s
# 68 -2.694934 3 C s 155 2.646356 6 F s
# 144 -2.468653 5 C dyz 69 -2.212910 3 C px
# 129 2.129293 5 C pz 97 2.020971 4 O s
# 128 1.868945 5 C py 126 1.685718 5 C s
#
# Vector 227 Occ=0.000000D+00 E= 2.855743D+00
# MO Center= 4.4D-01, 7.4D-02, 8.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.680855 3 C s 130 -4.169877 5 C s
# 126 3.801055 5 C s 43 -2.413938 2 O s
# 97 1.920200 4 O s 231 1.928162 8 C dyz
# 209 1.916209 8 C s 242 -1.895706 9 F s
# 271 -1.885316 10 F s 145 -1.754752 5 C dzz
#
# Vector 228 Occ=0.000000D+00 E= 2.901749D+00
# MO Center= -1.4D-01, -5.4D-02, -2.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.055326 2 O s 72 3.665321 3 C s
# 213 3.185820 8 C s 68 -2.999941 3 C s
# 126 2.942448 5 C s 300 -2.791678 11 O s
# 83 -2.554511 3 C dxy 141 -2.329562 5 C dxy
# 321 2.158785 12 H s 128 -2.034648 5 C py
#
# Vector 229 Occ=0.000000D+00 E= 3.002920D+00
# MO Center= -1.8D+00, -6.7D-01, -4.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.946644 2 O s 130 3.737110 5 C s
# 43 -3.507796 2 O s 217 -2.956437 8 C s
# 97 -2.890838 4 O s 58 -2.399753 2 O dzz
# 56 -2.337865 2 O dyy 126 -2.309694 5 C s
# 14 2.223027 1 C s 321 2.150156 12 H s
#
# Vector 230 Occ=0.000000D+00 E= 3.007349D+00
# MO Center= -4.7D-01, 1.9D-01, -1.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.909521 3 C s 39 -2.510570 2 O s
# 97 -2.353089 4 O s 10 2.180176 1 C s
# 213 -1.923852 8 C s 242 1.649768 9 F s
# 300 1.583582 11 O s 101 -1.526066 4 O s
# 144 -1.510580 5 C dyz 84 -1.412279 3 C dxz
#
# Vector 231 Occ=0.000000D+00 E= 3.033016D+00
# MO Center= -4.2D-02, 1.5D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -3.257871 8 C s 72 3.106923 3 C s
# 10 2.701046 1 C s 126 -2.153970 5 C s
# 68 2.116454 3 C s 101 -1.961589 4 O s
# 228 -1.470689 8 C dxy 271 1.390518 10 F s
# 97 -1.334563 4 O s 216 -1.258733 8 C pz
#
# Vector 232 Occ=0.000000D+00 E= 3.067651D+00
# MO Center= 5.5D-01, -3.6D-01, 3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.929292 2 O s 72 -2.858651 3 C s
# 300 2.348420 11 O s 130 2.200085 5 C s
# 229 -2.042767 8 C dxz 217 1.946621 8 C s
# 68 -1.852014 3 C s 304 -1.841626 11 O s
# 10 -1.802512 1 C s 321 1.625221 12 H s
#
# Vector 233 Occ=0.000000D+00 E= 3.118893D+00
# MO Center= -2.4D+00, -4.6D-01, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 4.615206 13 H s 72 -4.094745 3 C s
# 68 -3.994216 3 C s 43 3.953147 2 O s
# 126 3.633162 5 C s 10 -3.568354 1 C s
# 341 3.376653 14 H s 217 3.154392 8 C s
# 6 -3.023918 1 C s 128 -2.345235 5 C py
#
# Vector 234 Occ=0.000000D+00 E= 3.132831D+00
# MO Center= -2.8D+00, -8.8D-01, -9.6D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 3.155013 14 H s 126 1.920281 5 C s
# 130 -1.493372 5 C s 213 -1.448542 8 C s
# 29 -1.419566 1 C dzz 128 -1.394200 5 C py
# 13 -1.138431 1 C pz 6 -1.004593 1 C s
# 184 0.996556 7 F s 217 0.977759 8 C s
#
# Vector 235 Occ=0.000000D+00 E= 3.174866D+00
# MO Center= -1.9D+00, -5.3D-02, 1.9D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.404923 4 O s 101 -2.905399 4 O s
# 126 -2.716528 5 C s 72 2.601455 3 C s
# 217 -2.218502 8 C s 39 2.151550 2 O s
# 111 -2.062830 4 O dxx 130 2.056603 5 C s
# 116 -1.980737 4 O dzz 331 1.953609 13 H s
#
# Vector 236 Occ=0.000000D+00 E= 3.210749D+00
# MO Center= -9.5D-01, -3.7D-01, -8.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 -4.584599 11 O s 213 4.183325 8 C s
# 126 -3.657420 5 C s 130 -3.368155 5 C s
# 97 -2.246723 4 O s 184 -2.155557 7 F s
# 10 1.961642 1 C s 68 1.829029 3 C s
# 122 1.715936 5 C s 155 -1.681102 6 F s
#
# Vector 237 Occ=0.000000D+00 E= 3.260971D+00
# MO Center= -1.7D+00, -2.0D-01, -7.8D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.269257 4 O s 130 4.719406 5 C s
# 217 -3.604990 8 C s 126 -3.048049 5 C s
# 213 2.090087 8 C s 341 1.550037 14 H s
# 116 -1.403341 4 O dzz 114 -1.341974 4 O dyy
# 111 -1.315091 4 O dxx 300 -1.315389 11 O s
#
# Vector 238 Occ=0.000000D+00 E= 3.284412D+00
# MO Center= -8.0D-02, -8.1D-01, 2.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 8.637334 11 O s 217 4.081250 8 C s
# 304 -3.899192 11 O s 97 -3.183408 4 O s
# 213 -2.745005 8 C s 68 2.635441 3 C s
# 130 -2.136955 5 C s 314 -2.113125 11 O dxx
# 319 -2.054954 11 O dzz 317 -1.890877 11 O dyy
#
# Vector 239 Occ=0.000000D+00 E= 3.313201D+00
# MO Center= -1.2D+00, -3.0D-01, -5.0D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.237760 4 O s 321 2.076416 12 H s
# 300 -2.018675 11 O s 6 -1.934899 1 C s
# 331 1.726008 13 H s 27 -1.653231 1 C dyy
# 242 -1.445508 9 F s 155 -1.249684 6 F s
# 213 1.139781 8 C s 341 1.122937 14 H s
#
# Vector 240 Occ=0.000000D+00 E= 3.326126D+00
# MO Center= 1.1D-01, -2.5D-01, -7.7D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.476381 3 C s 130 -3.070984 5 C s
# 217 -2.613145 8 C s 155 2.450214 6 F s
# 304 2.371936 11 O s 126 1.786170 5 C s
# 122 -1.765459 5 C s 184 1.726479 7 F s
# 213 -1.506365 8 C s 73 1.477657 3 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.353477D+00
# MO Center= -1.3D+00, -1.7D-01, -1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.661292 3 C s 300 2.606717 11 O s
# 10 2.346546 1 C s 213 -2.300372 8 C s
# 126 -2.129920 5 C s 39 -1.781168 2 O s
# 6 -1.594945 1 C s 97 -1.567035 4 O s
# 321 1.546774 12 H s 217 1.535985 8 C s
#
# Vector 242 Occ=0.000000D+00 E= 3.400147D+00
# MO Center= -9.1D-01, -3.3D-01, -6.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.631680 1 C s 39 -4.184274 2 O s
# 72 -3.642941 3 C s 300 -2.457353 11 O s
# 128 2.346819 5 C py 6 -2.264664 1 C s
# 213 2.155427 8 C s 14 1.944083 1 C s
# 11 1.805646 1 C px 29 -1.747612 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.429881D+00
# MO Center= -7.6D-01, -4.1D-01, -3.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.216701 3 C s 213 2.068539 8 C s
# 10 2.051364 1 C s 300 -1.927690 11 O s
# 39 -1.884481 2 O s 14 1.348562 1 C s
# 44 1.278043 2 O px 143 1.274408 5 C dyy
# 26 -1.174464 1 C dxz 130 -1.164801 5 C s
#
# Vector 244 Occ=0.000000D+00 E= 3.449606D+00
# MO Center= -8.5D-01, -2.3D-01, -6.7D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.811684 11 O s 68 -2.213427 3 C s
# 215 1.476333 8 C py 10 1.426678 1 C s
# 28 1.141024 1 C dyz 14 1.061739 1 C s
# 97 -1.033969 4 O s 228 -1.024412 8 C dxy
# 126 0.959481 5 C s 71 0.909132 3 C pz
#
# Vector 245 Occ=0.000000D+00 E= 3.476523D+00
# MO Center= 2.4D-01, -3.1D-01, 2.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.978082 5 C s 68 2.755202 3 C s
# 229 -2.468974 8 C dxz 214 1.774378 8 C px
# 126 -1.386223 5 C s 39 -1.303053 2 O s
# 122 1.298949 5 C s 72 -1.240858 3 C s
# 10 -1.224679 1 C s 128 -1.226602 5 C py
#
# Vector 246 Occ=0.000000D+00 E= 3.496928D+00
# MO Center= 4.9D-01, -3.3D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.695159 1 C s 39 -3.381075 2 O s
# 213 2.760192 8 C s 216 -2.511061 8 C pz
# 231 -2.486533 8 C dyz 127 -2.049220 5 C px
# 68 -1.816359 3 C s 128 1.690936 5 C py
# 11 1.611594 1 C px 44 1.548604 2 O px
#
# Vector 247 Occ=0.000000D+00 E= 3.521610D+00
# MO Center= -9.7D-01, -2.5D-01, -1.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.144402 2 O s 130 -2.544987 5 C s
# 129 2.386375 5 C pz 72 2.347570 3 C s
# 126 2.310797 5 C s 73 1.979797 3 C px
# 9 1.956761 1 C pz 68 -1.822567 3 C s
# 341 -1.668201 14 H s 214 1.439077 8 C px
#
# Vector 248 Occ=0.000000D+00 E= 3.523978D+00
# MO Center= -1.9D+00, -6.6D-01, -1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.800681 13 H s 341 -2.608608 14 H s
# 9 2.040818 1 C pz 68 -2.002536 3 C s
# 8 -1.908660 1 C py 130 1.671487 5 C s
# 13 1.418232 1 C pz 228 -1.334734 8 C dxy
# 213 1.312237 8 C s 349 1.304801 14 H pz
#
# Vector 249 Occ=0.000000D+00 E= 3.538241D+00
# MO Center= -1.1D+00, -4.4D-01, -1.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.213743 2 O s 68 -3.899967 3 C s
# 126 3.340468 5 C s 10 -2.534791 1 C s
# 331 -2.325694 13 H s 130 2.231719 5 C s
# 97 -2.122078 4 O s 231 -1.890466 8 C dyz
# 217 -1.853195 8 C s 8 1.787515 1 C py
#
# Vector 250 Occ=0.000000D+00 E= 3.561165D+00
# MO Center= 7.1D-01, -2.4D-02, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.496918 11 O s 213 -3.873012 8 C s
# 215 3.766604 8 C py 271 -2.808721 10 F s
# 184 -2.459062 7 F s 232 2.317165 8 C dzz
# 302 2.222666 11 O py 155 1.978428 6 F s
# 211 1.878490 8 C py 145 -1.842566 5 C dzz
#
# Vector 251 Occ=0.000000D+00 E= 3.593647D+00
# MO Center= 5.2D-01, -2.1D-02, 8.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.901513 5 C s 300 -2.377213 11 O s
# 97 -2.199263 4 O s 144 -2.073142 5 C dyz
# 72 -1.989257 3 C s 127 -1.978414 5 C px
# 126 1.891090 5 C s 227 -1.705697 8 C dxx
# 128 -1.581658 5 C py 213 1.561801 8 C s
#
# Vector 252 Occ=0.000000D+00 E= 3.608027D+00
# MO Center= -9.4D-01, -2.0D-04, -1.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.211267 4 O s 68 -2.692707 3 C s
# 39 -2.257675 2 O s 130 1.932169 5 C s
# 341 1.804864 14 H s 71 -1.747203 3 C pz
# 70 -1.623112 3 C py 217 -1.569453 8 C s
# 43 -1.391777 2 O s 83 1.334611 3 C dxy
#
# Vector 253 Occ=0.000000D+00 E= 3.631540D+00
# MO Center= -4.8D-01, -6.8D-02, -2.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.124017 3 C s 72 -2.210480 3 C s
# 217 2.076441 8 C s 142 2.049303 5 C dxz
# 141 -2.030590 5 C dxy 127 1.991420 5 C px
# 73 -1.506296 3 C px 321 -1.438142 12 H s
# 8 -1.335621 1 C py 69 1.305724 3 C px
#
# Vector 254 Occ=0.000000D+00 E= 3.654159D+00
# MO Center= -1.4D+00, -1.8D-01, -2.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.974266 2 O s 130 -5.236364 5 C s
# 68 -3.482610 3 C s 217 3.244502 8 C s
# 126 2.371370 5 C s 43 2.318411 2 O s
# 321 -2.158197 12 H s 97 -1.880486 4 O s
# 70 1.764571 3 C py 127 -1.727587 5 C px
#
# Vector 255 Occ=0.000000D+00 E= 3.672762D+00
# MO Center= -5.3D-01, 1.1D-01, -2.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.839433 3 C s 130 2.707027 5 C s
# 10 -2.240207 1 C s 39 2.239225 2 O s
# 140 -2.038926 5 C dxx 84 -2.006532 3 C dxz
# 141 -1.753191 5 C dxy 127 1.681361 5 C px
# 122 -1.565594 5 C s 142 -1.524606 5 C dxz
#
# Vector 256 Occ=0.000000D+00 E= 3.702483D+00
# MO Center= -2.9D-02, 1.4D-02, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.867355 8 C s 300 -3.831112 11 O s
# 130 -3.404861 5 C s 127 -3.230828 5 C px
# 242 3.149747 9 F s 214 -3.049621 8 C px
# 69 -2.716388 3 C px 68 -2.536370 3 C s
# 140 2.336105 5 C dxx 142 -1.678023 5 C dxz
#
# Vector 257 Occ=0.000000D+00 E= 3.730566D+00
# MO Center= -1.3D+00, -2.1D-01, -2.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.761800 3 C s 68 -4.627830 3 C s
# 10 4.389584 1 C s 130 2.100574 5 C s
# 321 -2.107861 12 H s 73 -1.949228 3 C px
# 217 1.800567 8 C s 131 -1.675345 5 C px
# 142 -1.627746 5 C dxz 14 1.557534 1 C s
#
# Vector 258 Occ=0.000000D+00 E= 3.780360D+00
# MO Center= -1.9D+00, -5.0D-01, -2.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.214269 2 O s 97 -4.737211 4 O s
# 72 4.105735 3 C s 217 -2.432161 8 C s
# 83 -2.356752 3 C dxy 71 2.251660 3 C pz
# 68 -2.222078 3 C s 70 1.961287 3 C py
# 142 -1.579531 5 C dxz 127 -1.569682 5 C px
#
# Vector 259 Occ=0.000000D+00 E= 3.784654D+00
# MO Center= -2.7D+00, -7.8D-01, -2.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.902228 4 O s 39 -1.801127 2 O s
# 71 -1.590512 3 C pz 69 1.285305 3 C px
# 70 -1.273998 3 C py 83 1.267055 3 C dxy
# 14 1.206681 1 C s 40 -1.186851 2 O px
# 86 -1.126215 3 C dyz 67 -0.997051 3 C pz
#
# Vector 260 Occ=0.000000D+00 E= 3.831514D+00
# MO Center= 4.2D-01, -1.1D+00, 4.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.656469 3 C s 130 -6.425000 5 C s
# 213 -3.258935 8 C s 73 2.731574 3 C px
# 97 2.212289 4 O s 131 1.837944 5 C px
# 144 1.781601 5 C dyz 126 1.735957 5 C s
# 155 -1.601380 6 F s 217 -1.559743 8 C s
#
# Vector 261 Occ=0.000000D+00 E= 3.856036D+00
# MO Center= -4.8D-01, -4.4D-01, 2.7D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.238450 8 C s 242 -2.097313 9 F s
# 72 -1.968996 3 C s 73 -1.687715 3 C px
# 271 1.658197 10 F s 126 -1.625597 5 C s
# 68 1.589214 3 C s 127 1.590355 5 C px
# 130 1.588781 5 C s 142 1.463758 5 C dxz
#
# Vector 262 Occ=0.000000D+00 E= 3.924429D+00
# MO Center= -2.5D+00, -6.9D-01, -4.5D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.119223 3 C s 242 -1.641923 9 F s
# 217 -1.626269 8 C s 300 1.400896 11 O s
# 141 -0.826776 5 C dxy 73 0.724315 3 C px
# 344 0.684332 14 H px 351 -0.678790 15 H s
# 184 0.671023 7 F s 86 0.648770 3 C dyz
#
# Vector 263 Occ=0.000000D+00 E= 3.931634D+00
# MO Center= -8.0D-01, -3.6D-01, 9.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.313778 11 O s 86 1.869085 3 C dyz
# 242 -1.853151 9 F s 68 1.728949 3 C s
# 141 -1.730619 5 C dxy 130 -1.655120 5 C s
# 271 -1.320165 10 F s 83 -1.233587 3 C dxy
# 126 1.224676 5 C s 72 1.160186 3 C s
#
# Vector 264 Occ=0.000000D+00 E= 3.959753D+00
# MO Center= 2.1D-01, -3.6D-01, 4.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.510960 5 C s 39 3.872187 2 O s
# 271 -3.542311 10 F s 97 -3.457044 4 O s
# 300 2.999112 11 O s 130 2.801379 5 C s
# 68 -2.756051 3 C s 71 2.294590 3 C pz
# 70 2.217121 3 C py 43 1.927393 2 O s
#
# Vector 265 Occ=0.000000D+00 E= 4.038596D+00
# MO Center= 6.9D-02, -1.1D+00, 2.8D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.403315 6 F s 271 3.303347 10 F s
# 68 -2.203404 3 C s 126 -1.904276 5 C s
# 216 -1.877418 8 C pz 304 -1.704047 11 O s
# 128 1.331884 5 C py 214 -1.331101 8 C px
# 10 1.308289 1 C s 72 -1.054687 3 C s
#
# Vector 266 Occ=0.000000D+00 E= 4.053441D+00
# MO Center= -1.2D+00, -8.6D-01, -1.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -4.088150 5 C s 68 3.949204 3 C s
# 130 -3.839076 5 C s 155 2.772222 6 F s
# 72 2.710404 3 C s 97 2.535878 4 O s
# 242 2.315493 9 F s 39 -2.196990 2 O s
# 83 1.997302 3 C dxy 71 -1.675215 3 C pz
#
# Vector 267 Occ=0.000000D+00 E= 4.057693D+00
# MO Center= 1.2D+00, -1.4D-01, 4.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 6.669535 9 F s 271 -4.984306 10 F s
# 68 -1.967073 3 C s 259 -1.743754 9 F dyy
# 214 -1.705786 8 C px 261 -1.669371 9 F dzz
# 243 -1.650510 9 F px 155 1.495735 6 F s
# 285 1.323644 10 F dxx 288 1.204899 10 F dyy
#
# Vector 268 Occ=0.000000D+00 E= 4.087740D+00
# MO Center= -3.2D+00, -1.4D+00, -3.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.028184 5 C s 12 -0.975566 1 C py
# 217 0.919426 8 C s 213 -0.780181 8 C s
# 72 -0.729263 3 C s 155 -0.721770 6 F s
# 348 0.696263 14 H py 345 -0.667136 14 H py
# 13 0.650628 1 C pz 326 0.632027 12 H pz
#
# Vector 269 Occ=0.000000D+00 E= 4.101130D+00
# MO Center= -3.2D+00, -7.3D-01, -7.5D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.439206 5 C s 13 -1.163655 1 C pz
# 72 -1.111286 3 C s 10 0.990817 1 C s
# 44 0.945684 2 O px 217 0.939067 8 C s
# 271 0.904024 10 F s 39 -0.881953 2 O s
# 336 -0.849032 13 H pz 339 0.843153 13 H pz
#
# Vector 270 Occ=0.000000D+00 E= 4.138494D+00
# MO Center= 5.3D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 6.087741 6 F s 242 -3.358426 9 F s
# 184 -3.263223 7 F s 217 -3.194993 8 C s
# 130 3.013959 5 C s 213 2.993563 8 C s
# 10 2.519456 1 C s 271 -2.488352 10 F s
# 129 1.667569 5 C pz 158 1.663359 6 F pz
#
# Vector 271 Occ=0.000000D+00 E= 4.150580D+00
# MO Center= 6.9D-01, 1.3D-01, 8.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.700280 5 C s 184 6.731094 7 F s
# 217 -5.545952 8 C s 126 -4.770114 5 C s
# 72 -3.278833 3 C s 128 -2.177650 5 C py
# 271 -1.978931 10 F s 73 -1.924701 3 C px
# 186 -1.927529 7 F py 352 -1.925778 15 H s
#
# Vector 272 Occ=0.000000D+00 E= 4.176455D+00
# MO Center= -1.8D+00, -7.0D-01, -2.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.595513 7 F s 130 2.908194 5 C s
# 68 2.880997 3 C s 39 -2.208957 2 O s
# 10 2.163541 1 C s 43 -2.067639 2 O s
# 213 -1.892655 8 C s 128 -1.719983 5 C py
# 72 -1.592378 3 C s 186 -1.252249 7 F py
#
# Vector 273 Occ=0.000000D+00 E= 4.228558D+00
# MO Center= 1.2D+00, -8.2D-01, 7.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 4.788927 10 F s 242 4.583978 9 F s
# 130 -3.600327 5 C s 213 -3.476337 8 C s
# 217 2.668863 8 C s 352 -2.054499 15 H s
# 300 1.663736 11 O s 72 1.442592 3 C s
# 285 -1.194750 10 F dxx 261 -1.178567 9 F dzz
#
# Vector 274 Occ=0.000000D+00 E= 4.246406D+00
# MO Center= 2.7D-01, 1.7D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.722299 5 C s 126 -6.842764 5 C s
# 155 5.848331 6 F s 184 4.599856 7 F s
# 217 -3.577951 8 C s 72 -3.173342 3 C s
# 271 2.958313 10 F s 68 2.282514 3 C s
# 213 -2.255957 8 C s 242 1.882117 9 F s
#
# Vector 275 Occ=0.000000D+00 E= 4.275274D+00
# MO Center= 9.0D-01, 9.8D-02, 4.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.760027 3 C s 271 -2.158504 10 F s
# 217 -1.652001 8 C s 126 1.568154 5 C s
# 275 1.555822 10 F s 68 -1.524411 3 C s
# 65 1.167853 3 C px 290 1.150210 10 F dzz
# 246 -1.081827 9 F s 123 1.069703 5 C px
#
# Vector 276 Occ=0.000000D+00 E= 4.350467D+00
# MO Center= 3.2D-01, 6.3D-01, 5.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.115407 5 C s 72 -4.876217 3 C s
# 68 -3.718635 3 C s 184 3.204137 7 F s
# 213 2.495074 8 C s 217 -1.990505 8 C s
# 188 -1.874400 7 F s 133 1.625607 5 C pz
# 275 -1.543492 10 F s 123 1.523243 5 C px
#
# Vector 277 Occ=0.000000D+00 E= 4.387816D+00
# MO Center= 6.5D-01, 1.1D-01, -1.0D+00, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.692886 5 C s 72 -4.485861 3 C s
# 217 -4.458843 8 C s 155 4.271814 6 F s
# 68 -3.694645 3 C s 159 -3.351445 6 F s
# 126 2.794759 5 C s 174 -1.807601 6 F dzz
# 132 -1.693803 5 C py 184 -1.695343 7 F s
#
# Vector 278 Occ=0.000000D+00 E= 4.415539D+00
# MO Center= 8.6D-01, 4.7D-01, 5.5D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.834773 5 C s 217 -6.249348 8 C s
# 126 4.101590 5 C s 213 -3.428531 8 C s
# 184 3.086453 7 F s 72 -2.873175 3 C s
# 155 -2.237081 6 F s 188 -2.197531 7 F s
# 133 1.996891 5 C pz 73 -1.803095 3 C px
#
# Vector 279 Occ=0.000000D+00 E= 4.480956D+00
# MO Center= -2.8D+00, -9.4D-01, -3.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.476944 1 C s 97 2.801114 4 O s
# 6 -2.756651 1 C s 130 -2.536212 5 C s
# 72 2.402671 3 C s 29 -2.017416 1 C dzz
# 14 -1.924720 1 C s 27 -1.927686 1 C dyy
# 43 -1.725358 2 O s 44 1.477863 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.014440D+00
# MO Center= -2.9D+00, -7.2D-01, -1.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.918401 1 C pz 346 0.794428 14 H pz
# 8 -0.719951 1 C py 331 0.711591 13 H s
# 341 -0.696591 14 H s 19 0.676423 1 C dxy
# 23 0.657557 1 C dzz 335 -0.621014 13 H py
# 126 0.608844 5 C s 130 0.592170 5 C s
#
# Vector 281 Occ=0.000000D+00 E= 5.014743D+00
# MO Center= -2.0D+00, -6.6D-01, -4.4D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.004418 2 O pz 126 0.841521 5 C s
# 37 -0.805939 2 O py 34 -0.797092 2 O pz
# 42 -0.740281 2 O pz 33 0.643263 2 O py
# 333 -0.626809 13 H s 343 0.617593 14 H s
# 9 -0.564443 1 C pz 341 0.533051 14 H s
#
# Vector 282 Occ=0.000000D+00 E= 5.058208D+00
# MO Center= -2.8D+00, -7.4D-01, -2.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.131374 3 C s 130 -2.695370 5 C s
# 73 1.683704 3 C px 131 1.394738 5 C px
# 321 -1.148429 12 H s 8 -1.112842 1 C py
# 217 -1.110282 8 C s 22 0.993223 1 C dyz
# 126 0.979209 5 C s 9 -0.881319 1 C pz
#
# Vector 283 Occ=0.000000D+00 E= 5.068165D+00
# MO Center= -2.0D+00, 2.4D-01, 3.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.854690 5 C s 126 1.756703 5 C s
# 72 -1.678540 3 C s 73 -1.224951 3 C px
# 217 -1.039360 8 C s 155 -1.017235 6 F s
# 96 0.993710 4 O pz 92 -0.785620 4 O pz
# 95 -0.739806 4 O py 97 -0.725520 4 O s
#
# Vector 284 Occ=0.000000D+00 E= 5.095926D+00
# MO Center= 9.2D-01, -1.5D+00, 5.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.286567 3 C s 130 -2.702513 5 C s
# 73 1.472822 3 C px 214 1.386775 8 C px
# 299 -1.299595 11 O pz 216 -1.240492 8 C pz
# 131 1.220316 5 C px 97 -1.208547 4 O s
# 217 -1.117453 8 C s 275 1.059379 10 F s
#
# Vector 285 Occ=0.000000D+00 E= 5.312618D+00
# MO Center= -1.7D+00, 8.0D-01, 5.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.084842 3 C s 130 -5.948879 5 C s
# 73 3.748062 3 C px 39 -2.198890 2 O s
# 69 -2.196946 3 C px 131 1.923401 5 C px
# 126 1.721571 5 C s 14 1.663481 1 C s
# 217 -1.560245 8 C s 94 -1.419158 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.452089D+00
# MO Center= -1.8D+00, -6.5D-01, -5.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.141298 3 C s 43 -2.213035 2 O s
# 130 1.695701 5 C s 10 1.540549 1 C s
# 36 -1.266595 2 O px 128 1.177324 5 C py
# 101 -1.150450 4 O s 72 1.113857 3 C s
# 217 -1.015051 8 C s 97 -0.963614 4 O s
#
# Vector 287 Occ=0.000000D+00 E= 5.578034D+00
# MO Center= 1.1D+00, -1.3D+00, 5.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.460913 8 C s 126 -2.183857 5 C s
# 209 -1.739888 8 C s 72 -1.619119 3 C s
# 128 1.399750 5 C py 230 -1.387718 8 C dyy
# 246 -1.287684 9 F s 275 -1.271553 10 F s
# 297 1.277050 11 O px 211 1.238450 8 C py
#
# Vector 288 Occ=0.000000D+00 E= 5.807048D+00
# MO Center= -1.5D+00, -2.8D-01, -4.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.457082 3 C s 130 2.546500 5 C s
# 72 -2.100152 3 C s 64 -2.075815 3 C s
# 213 -2.016451 8 C s 85 -1.299131 3 C dyy
# 37 1.226856 2 O py 36 1.099151 2 O px
# 86 -1.099287 3 C dyz 73 -0.991956 3 C px
#
# Vector 289 Occ=0.000000D+00 E= 6.009108D+00
# MO Center= 1.2D+00, -1.4D+00, 5.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 1.657769 8 C s 298 1.474117 11 O py
# 130 -1.185191 5 C s 213 1.085739 8 C s
# 209 -0.980958 8 C s 351 0.958039 15 H s
# 297 -0.946941 11 O px 299 -0.907123 11 O pz
# 315 0.909585 11 O dxy 294 -0.896263 11 O py
#
# Vector 290 Occ=0.000000D+00 E= 6.246064D+00
# MO Center= -1.4D+00, 6.3D-01, 3.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.815272 3 C py 64 1.786126 3 C s
# 67 1.775115 3 C pz 96 1.420440 4 O pz
# 95 1.340517 4 O py 84 -1.198008 3 C dxz
# 83 -1.183236 3 C dxy 115 -1.127544 4 O dyz
# 68 -1.022761 3 C s 87 0.988326 3 C dzz
#
# Vector 291 Occ=0.000000D+00 E= 6.331606D+00
# MO Center= 1.9D+00, 1.5D-01, 4.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.511599 5 C s 72 -3.986800 3 C s
# 131 -1.308251 5 C px 240 1.185197 9 F py
# 68 -1.075783 3 C s 73 -1.054232 3 C px
# 10 -0.974869 1 C s 236 -0.952741 9 F py
# 43 0.887068 2 O s 244 -0.834327 9 F py
#
# Vector 292 Occ=0.000000D+00 E= 6.346553D+00
# MO Center= 1.5D+00, 7.8D-01, 1.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 -0.957778 9 F pz 130 0.889713 5 C s
# 183 0.766835 7 F pz 237 0.764967 9 F pz
# 73 -0.757856 3 C px 14 -0.707938 1 C s
# 74 -0.682640 3 C py 245 0.676463 9 F pz
# 268 0.627744 10 F px 181 -0.620546 7 F px
#
# Vector 293 Occ=0.000000D+00 E= 6.369278D+00
# MO Center= 1.3D+00, 2.9D-01, 3.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.490483 3 C s 217 -1.677039 8 C s
# 304 1.179699 11 O s 214 1.164224 8 C px
# 131 1.076737 5 C px 215 0.969456 8 C py
# 128 -0.951440 5 C py 68 0.891842 3 C s
# 268 0.858593 10 F px 300 0.832591 11 O s
#
# Vector 294 Occ=0.000000D+00 E= 6.409383D+00
# MO Center= 1.2D+00, 1.0D+00, -7.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.776433 5 C s 126 1.675968 5 C s
# 217 -1.258288 8 C s 183 -1.158665 7 F pz
# 159 -1.126131 6 F s 68 -1.102198 3 C s
# 129 -0.993576 5 C pz 179 0.911756 7 F pz
# 187 0.856402 7 F pz 241 -0.763394 9 F pz
#
# Vector 295 Occ=0.000000D+00 E= 6.415249D+00
# MO Center= 5.9D-01, 6.1D-01, -7.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.823712 5 C s 72 -3.254416 3 C s
# 73 -1.732509 3 C px 131 -1.479451 5 C px
# 159 -1.185613 6 F s 14 -1.139152 1 C s
# 152 1.113758 6 F px 74 -0.994399 3 C py
# 129 -0.896513 5 C pz 148 -0.875622 6 F px
#
# Vector 296 Occ=0.000000D+00 E= 6.419933D+00
# MO Center= 8.3D-01, 5.2D-02, -9.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 128 1.491779 5 C py 153 1.344174 6 F py
# 188 -1.159200 7 F s 149 -1.051704 6 F py
# 157 -1.020592 6 F py 130 0.864533 5 C s
# 275 -0.817697 10 F s 43 -0.768706 2 O s
# 10 0.757868 1 C s 184 -0.750232 7 F s
#
# Vector 297 Occ=0.000000D+00 E= 6.451777D+00
# MO Center= 1.3D+00, 6.5D-01, 6.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.968661 6 F s 268 -0.884659 10 F px
# 131 0.864981 5 C px 129 0.845805 5 C pz
# 130 0.838791 5 C s 217 -0.784259 8 C s
# 69 -0.767012 3 C px 214 -0.770504 8 C px
# 219 -0.752236 8 C py 97 -0.735945 4 O s
#
# Vector 298 Occ=0.000000D+00 E= 6.491249D+00
# MO Center= 1.1D+00, 6.1D-01, -4.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.596289 8 C s 127 1.179011 5 C px
# 246 -1.055519 9 F s 68 0.978862 3 C s
# 152 0.958390 6 F px 184 -0.907621 7 F s
# 215 0.907715 8 C py 131 -0.889820 5 C px
# 181 0.880523 7 F px 128 0.859410 5 C py
#
# Vector 299 Occ=0.000000D+00 E= 6.597533D+00
# MO Center= 6.2D-01, 6.6D-01, -7.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.276409 5 C s 72 -5.201023 3 C s
# 126 5.130276 5 C s 68 -2.972777 3 C s
# 213 2.109834 8 C s 73 -1.720340 3 C px
# 159 -1.474127 6 F s 122 -1.410877 5 C s
# 69 -1.366990 3 C px 131 -1.342139 5 C px
#
# Vector 300 Occ=0.000000D+00 E= 6.620759D+00
# MO Center= 1.7D+00, 1.0D-01, 5.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.791981 5 C s 217 -3.347353 8 C s
# 213 -3.131259 8 C s 239 1.075594 9 F px
# 126 1.014264 5 C s 270 0.924289 10 F pz
# 246 0.917920 9 F s 235 -0.806800 9 F px
# 242 0.784918 9 F s 275 0.788702 10 F s
#
# Vector 301 Occ=0.000000D+00 E= 6.717077D+00
# MO Center= 1.4D+00, -9.5D-02, 8.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.422575 3 C s 270 1.085691 10 F pz
# 126 -1.006287 5 C s 43 -0.929865 2 O s
# 239 -0.911397 9 F px 266 -0.805338 10 F pz
# 39 -0.775599 2 O s 216 -0.714310 8 C pz
# 10 0.697025 1 C s 235 0.684341 9 F px
#
# Vector 302 Occ=0.000000D+00 E= 6.759596D+00
# MO Center= -1.2D+00, 5.3D-01, 1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.653678 8 C s 126 -1.193197 5 C s
# 107 -0.897394 4 O dxz 108 0.599465 4 O dyy
# 130 -0.511453 5 C s 109 -0.506442 4 O dyz
# 52 -0.481024 2 O dzz 113 0.467231 4 O dxz
# 300 -0.465713 11 O s 182 -0.443665 7 F py
#
# Vector 303 Occ=0.000000D+00 E= 6.799941D+00
# MO Center= -5.7D-02, 8.5D-01, -3.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 -0.984497 7 F py 126 0.972499 5 C s
# 154 -0.843646 6 F pz 106 -0.758890 4 O dxy
# 107 0.749672 4 O dxz 178 0.716886 7 F py
# 150 0.627338 6 F pz 188 -0.598035 7 F s
# 186 0.567089 7 F py 132 0.556597 5 C py
#
# Vector 304 Occ=0.000000D+00 E= 6.887257D+00
# MO Center= -1.2D+00, 5.3D-01, 4.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.002059 1 C s 126 1.433686 5 C s
# 43 -1.240718 2 O s 106 1.208027 4 O dxy
# 109 0.843100 4 O dyz 39 -0.795095 2 O s
# 112 -0.793727 4 O dxy 70 -0.704875 3 C py
# 184 -0.651967 7 F s 83 0.601228 3 C dxy
#
# Vector 305 Occ=0.000000D+00 E= 6.922133D+00
# MO Center= -9.0D-01, -3.2D-01, 1.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.260541 5 C s 213 -0.982247 8 C s
# 39 -0.957412 2 O s 70 -0.838703 3 C py
# 49 0.816703 2 O dxz 68 0.755833 3 C s
# 10 0.738996 1 C s 130 0.722140 5 C s
# 43 -0.671638 2 O s 129 0.656726 5 C pz
#
# Vector 306 Occ=0.000000D+00 E= 6.964711D+00
# MO Center= -4.4D-02, -8.2D-01, 8.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.662321 5 C s 213 -1.362654 8 C s
# 128 -1.197935 5 C py 155 -1.172507 6 F s
# 217 -1.150935 8 C s 68 -0.992482 3 C s
# 71 0.839741 3 C pz 39 0.830684 2 O s
# 49 0.713561 2 O dxz 72 0.707294 3 C s
#
# Vector 307 Occ=0.000000D+00 E= 6.991560D+00
# MO Center= -1.5D+00, -3.5D-01, -3.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 0.903330 8 C s 52 0.829415 2 O dzz
# 50 -0.710192 2 O dyy 48 0.690354 2 O dxy
# 58 -0.619749 2 O dzz 56 0.472278 2 O dyy
# 54 -0.467930 2 O dxy 108 0.454032 4 O dyy
# 84 -0.438447 3 C dxz 41 0.414895 2 O py
#
# Vector 308 Occ=0.000000D+00 E= 7.050050D+00
# MO Center= -1.1D+00, -3.3D-01, -3.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.486203 2 O s 68 -1.153520 3 C s
# 213 1.119676 8 C s 83 -1.073392 3 C dxy
# 51 -1.028077 2 O dyz 43 0.965154 2 O s
# 49 0.930082 2 O dxz 42 0.826730 2 O pz
# 57 0.790506 2 O dyz 130 -0.774235 5 C s
#
# Vector 309 Occ=0.000000D+00 E= 7.071129D+00
# MO Center= 3.4D-01, -1.2D+00, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.669881 2 O s 312 1.238779 11 O dyz
# 68 -1.121796 3 C s 126 -0.996696 5 C s
# 213 0.974768 8 C s 214 -0.976149 8 C px
# 318 -0.962879 11 O dyz 216 0.867206 8 C pz
# 51 -0.795158 2 O dyz 309 -0.764194 11 O dxy
#
# Vector 310 Occ=0.000000D+00 E= 7.081129D+00
# MO Center= 8.5D-01, -1.3D+00, 4.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.819098 11 O s 126 1.675631 5 C s
# 213 1.519341 8 C s 351 -1.442590 15 H s
# 310 -1.383749 11 O dxz 301 1.194227 11 O px
# 230 -1.070040 8 C dyy 316 1.029196 11 O dxz
# 209 -0.980780 8 C s 309 -0.838572 11 O dxy
#
# Vector 311 Occ=0.000000D+00 E= 7.139995D+00
# MO Center= -1.3D+00, 1.3D-01, 2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.783458 2 O s 72 0.766846 3 C s
# 85 -0.740902 3 C dyy 106 -0.723623 4 O dxy
# 110 -0.693603 4 O dzz 217 -0.695715 8 C s
# 300 -0.690803 11 O s 213 -0.676926 8 C s
# 51 -0.596633 2 O dyz 49 -0.592624 2 O dxz
#
# Vector 312 Occ=0.000000D+00 E= 7.245515D+00
# MO Center= -1.8D-01, -4.8D-01, 5.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.304941 11 O s 126 -3.211367 5 C s
# 97 3.068414 4 O s 68 1.910931 3 C s
# 217 -1.610593 8 C s 215 1.549912 8 C py
# 43 -1.405361 2 O s 130 1.276215 5 C s
# 302 1.246533 11 O py 70 -1.210666 3 C py
#
# Vector 313 Occ=0.000000D+00 E= 7.276621D+00
# MO Center= -5.3D-01, -2.1D-01, 5.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.751029 4 O s 300 -3.487174 11 O s
# 130 -3.105222 5 C s 72 1.947965 3 C s
# 70 -1.792828 3 C py 71 -1.636618 3 C pz
# 43 -1.459069 2 O s 39 -1.435393 2 O s
# 215 -1.423212 8 C py 302 -1.386794 11 O py
#
# Vector 314 Occ=0.000000D+00 E= 7.327972D+00
# MO Center= -1.6D+00, 4.1D-01, 2.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.396024 4 O s 39 2.870294 2 O s
# 82 -2.395418 3 C dxx 99 -1.724395 4 O py
# 64 -1.699289 3 C s 87 -1.655376 3 C dzz
# 126 -1.619183 5 C s 115 1.507364 4 O dyz
# 84 1.497644 3 C dxz 14 -1.473311 1 C s
#
# Vector 315 Occ=0.000000D+00 E= 7.439308D+00
# MO Center= 7.9D-01, -1.5D+00, 4.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 2.010357 15 H s 302 1.590517 11 O py
# 217 -1.283930 8 C s 315 1.271653 11 O dxy
# 309 -1.207440 11 O dxy 304 1.169725 11 O s
# 310 1.009159 11 O dxz 316 -0.999856 11 O dxz
# 318 0.848402 11 O dyz 312 -0.836686 11 O dyz
#
# Vector 316 Occ=0.000000D+00 E= 7.441699D+00
# MO Center= -1.7D+00, -4.7D-01, -4.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.968275 3 C s 39 1.971092 2 O s
# 86 -1.765179 3 C dyz 217 -1.659788 8 C s
# 40 1.597056 2 O px 126 -1.599434 5 C s
# 54 1.584756 2 O dxy 213 1.579698 8 C s
# 85 -1.488646 3 C dyy 48 -1.392926 2 O dxy
#
# Vector 317 Occ=0.000000D+00 E= 7.500583D+00
# MO Center= -1.5D+00, -7.4D-01, -5.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.714991 5 C s 130 -1.650340 5 C s
# 6 1.400985 1 C s 217 1.264714 8 C s
# 83 -1.240402 3 C dxy 40 1.145951 2 O px
# 97 -1.136535 4 O s 53 -1.096353 2 O dxx
# 41 1.089276 2 O py 70 1.038430 3 C py
#
# Vector 318 Occ=0.000000D+00 E= 8.696962D+00
# MO Center= 1.2D+00, -1.6D-01, 4.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.468658 8 C s 126 -5.209644 5 C s
# 209 4.442117 8 C s 230 -3.345822 8 C dyy
# 227 -3.251882 8 C dxx 232 -3.252618 8 C dzz
# 224 -2.968262 8 C dyy 221 -2.929295 8 C dxx
# 226 -2.931604 8 C dzz 130 1.759481 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.749099D+00
# MO Center= 4.0D-01, 4.4D-01, -3.7D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.345367 5 C s 122 4.515822 5 C s
# 68 -4.221354 3 C s 143 -3.305197 5 C dyy
# 145 -3.237366 5 C dzz 140 -3.214013 5 C dxx
# 134 -2.949878 5 C dxx 137 -2.944665 5 C dyy
# 139 -2.954604 5 C dzz 213 2.257801 8 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.789594D+00
# MO Center= -3.1D+00, -1.0D+00, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.934080 1 C s 6 5.573385 1 C s
# 18 -3.209176 1 C dxx 21 -3.196209 1 C dyy
# 23 -3.200060 1 C dzz 27 -3.144604 1 C dyy
# 29 -3.138113 1 C dzz 24 -2.991561 1 C dxx
# 43 -2.025330 2 O s 2 -1.811966 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.828269D+00
# MO Center= -1.0D+00, 3.5D-01, 1.4D-04, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.044929 3 C s 64 5.250073 3 C s
# 87 -3.011336 3 C dzz 76 -2.994432 3 C dxx
# 79 -3.000617 3 C dyy 81 -3.002410 3 C dzz
# 85 -2.969319 3 C dyy 82 -2.876978 3 C dxx
# 43 -1.849460 2 O s 60 -1.690065 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.028348D+00
# MO Center= 1.9D+00, 1.3D-01, 7.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.866717 10 F dxy 254 -0.776322 9 F dyz
# 68 -0.701751 3 C s 126 -0.615794 5 C s
# 283 -0.563268 10 F dyz 255 0.551911 9 F dzz
# 253 -0.512517 9 F dyy 155 -0.446663 6 F s
# 279 -0.424874 10 F dxx 286 -0.414917 10 F dxy
#
# Vector 323 Occ=0.000000D+00 E= 9.041572D+00
# MO Center= 6.9D-01, 8.8D-01, -9.5D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.282442 6 F dxy 194 1.234536 7 F dxz
# 72 0.639133 3 C s 215 0.634325 8 C py
# 170 -0.624116 6 F dxy 300 0.611460 11 O s
# 200 -0.598062 7 F dxz 130 -0.470686 5 C s
# 271 -0.464924 10 F s 10 0.413791 1 C s
#
# Vector 324 Occ=0.000000D+00 E= 9.066182D+00
# MO Center= 1.5D+00, 4.7D-01, 4.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 1.010923 9 F dyz 280 -0.815339 10 F dxy
# 68 -0.770166 3 C s 64 -0.583090 3 C s
# 260 -0.503306 9 F dyz 72 -0.458365 3 C s
# 197 -0.444173 7 F dzz 192 0.435164 7 F dxx
# 129 0.419236 5 C pz 286 0.408385 10 F dxy
#
# Vector 325 Occ=0.000000D+00 E= 9.100534D+00
# MO Center= 7.9D-01, 4.7D-01, -6.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.760831 3 C s 163 -0.680624 6 F dxx
# 166 0.650852 6 F dyy 64 0.618771 3 C s
# 39 0.579688 2 O s 97 -0.547553 4 O s
# 70 0.493802 3 C py 215 0.444679 8 C py
# 254 -0.425428 9 F dyz 71 0.409497 3 C pz
#
# Vector 326 Occ=0.000000D+00 E= 9.151457D+00
# MO Center= 1.4D+00, 6.7D-01, -1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.377504 5 C s 213 1.159436 8 C s
# 254 -0.938996 9 F dyz 126 0.775145 5 C s
# 72 -0.712689 3 C s 251 -0.626735 9 F dxy
# 194 0.597942 7 F dxz 196 0.563531 7 F dyz
# 275 -0.545682 10 F s 260 0.501468 9 F dyz
#
# Vector 327 Occ=0.000000D+00 E= 9.153806D+00
# MO Center= 1.1D+00, 6.7D-01, -3.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.047306 5 C s 213 -1.689157 8 C s
# 122 -1.050550 5 C s 280 -0.964888 10 F dxy
# 209 0.792326 8 C s 194 -0.653477 7 F dxz
# 167 -0.547196 6 F dyz 254 -0.525870 9 F dyz
# 164 0.522563 6 F dxy 286 0.511044 10 F dxy
#
# Vector 328 Occ=0.000000D+00 E= 9.163852D+00
# MO Center= 1.6D+00, 1.6D-01, 3.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.367580 5 C s 130 1.002868 5 C s
# 188 -0.750029 7 F s 281 0.697148 10 F dxz
# 164 -0.686144 6 F dxy 217 -0.688447 8 C s
# 68 0.622716 3 C s 253 -0.589910 9 F dyy
# 255 0.551746 9 F dzz 122 -0.508106 5 C s
#
# Vector 329 Occ=0.000000D+00 E= 9.186462D+00
# MO Center= 6.3D-01, 7.9D-01, -9.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.062244 8 C s 64 1.001793 3 C s
# 194 0.969309 7 F dxz 72 0.947279 3 C s
# 10 -0.919436 1 C s 126 0.908146 5 C s
# 217 -0.884987 8 C s 167 -0.871571 6 F dyz
# 164 -0.849578 6 F dxy 209 -0.840023 8 C s
#
# Vector 330 Occ=0.000000D+00 E= 9.191716D+00
# MO Center= 1.4D+00, 4.5D-01, 2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.825862 10 F dxy 196 0.810627 7 F dyz
# 281 0.745831 10 F dxz 252 -0.669942 9 F dxz
# 126 -0.566399 5 C s 254 0.546878 9 F dyz
# 129 -0.539587 5 C pz 167 -0.524158 6 F dyz
# 213 -0.524157 8 C s 216 0.515468 8 C pz
#
# Vector 331 Occ=0.000000D+00 E= 9.219990D+00
# MO Center= 1.3D+00, 5.1D-01, 1.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.096774 5 C s 68 1.045330 3 C s
# 130 0.928000 5 C s 281 -0.877639 10 F dxz
# 252 0.852940 9 F dxz 196 0.797240 7 F dyz
# 128 -0.685174 5 C py 129 -0.594037 5 C pz
# 64 -0.589826 3 C s 184 0.571109 7 F s
#
# Vector 332 Occ=0.000000D+00 E= 9.336052D+00
# MO Center= 1.0D+00, 4.0D-01, -1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 1.018413 6 F dxz 68 0.765888 3 C s
# 283 0.691001 10 F dyz 127 0.662378 5 C px
# 171 -0.631598 6 F dxz 215 -0.542321 8 C py
# 193 -0.531821 7 F dxy 194 -0.505839 7 F dxz
# 164 0.491897 6 F dxy 254 -0.457204 9 F dyz
#
# Vector 333 Occ=0.000000D+00 E= 9.416962D+00
# MO Center= 1.9D+00, 3.0D-01, -6.8D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 251 -1.248184 9 F dxy 126 1.173955 5 C s
# 213 1.117942 8 C s 257 0.821357 9 F dxy
# 193 -0.710339 7 F dxy 122 -0.702297 5 C s
# 165 0.671661 6 F dxz 300 -0.640725 11 O s
# 252 0.513614 9 F dxz 127 0.505225 5 C px
#
# Vector 334 Occ=0.000000D+00 E= 9.426685D+00
# MO Center= 1.2D+00, 9.5D-01, 1.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 -1.324623 7 F dxy 72 1.259815 3 C s
# 130 -1.172445 5 C s 126 0.945412 5 C s
# 199 0.896918 7 F dxy 97 0.878587 4 O s
# 231 0.828670 8 C dyz 141 0.815959 5 C dxy
# 251 0.803636 9 F dxy 228 -0.644682 8 C dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.528058D+00
# MO Center= 1.1D+00, 3.7D-01, 5.1D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.259593 3 C s 142 -1.142633 5 C dxz
# 97 -1.126503 4 O s 141 -1.117931 5 C dxy
# 165 1.096334 6 F dxz 39 1.067564 2 O s
# 83 -1.024833 3 C dxy 130 -0.884012 5 C s
# 171 -0.820690 6 F dxz 283 -0.802098 10 F dyz
#
# Vector 336 Occ=0.000000D+00 E= 9.584047D+00
# MO Center= 7.6D-01, 8.6D-01, -7.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.793619 8 C s 126 -1.371780 5 C s
# 196 -1.264233 7 F dyz 144 1.186523 5 C dyz
# 202 0.949747 7 F dyz 167 -0.735802 6 F dyz
# 232 -0.579369 8 C dzz 72 0.569701 3 C s
# 140 0.569990 5 C dxx 173 0.557473 6 F dyz
#
# Vector 337 Occ=0.000000D+00 E= 9.627078D+00
# MO Center= 1.5D+00, 2.6D-01, 4.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.391420 5 C s 281 1.151100 10 F dxz
# 229 -0.999446 8 C dxz 228 -0.978156 8 C dxy
# 287 -0.889875 10 F dxz 141 -0.769849 5 C dxy
# 300 -0.695124 11 O s 122 -0.655502 5 C s
# 251 0.648275 9 F dxy 145 -0.610424 5 C dzz
#
# Vector 338 Occ=0.000000D+00 E= 9.788207D+00
# MO Center= 9.3D-01, 2.5D-01, 6.3D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.644174 8 C s 126 -2.317114 5 C s
# 130 2.196246 5 C s 271 2.169475 10 F s
# 155 -2.051991 6 F s 129 -1.499091 5 C pz
# 216 -1.285781 8 C pz 232 -1.224446 8 C dzz
# 145 1.171185 5 C dzz 274 -1.138992 10 F pz
#
# Vector 339 Occ=0.000000D+00 E= 9.823488D+00
# MO Center= 2.1D+00, 2.3D-01, -1.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.009804 9 F s 213 1.980146 8 C s
# 214 -1.599908 8 C px 227 -1.593144 8 C dxx
# 243 -1.518610 9 F px 126 1.425466 5 C s
# 68 -1.414093 3 C s 184 1.396519 7 F s
# 252 0.984322 9 F dxz 130 0.937155 5 C s
#
# Vector 340 Occ=0.000000D+00 E= 9.833549D+00
# MO Center= 1.0D+00, 5.6D-01, -2.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.235309 5 C s 213 -1.785992 8 C s
# 271 1.735955 10 F s 184 1.703726 7 F s
# 72 1.572843 3 C s 155 1.574452 6 F s
# 143 -1.478096 5 C dyy 145 -1.439831 5 C dzz
# 130 -1.285816 5 C s 214 1.099980 8 C px
#
# Vector 341 Occ=0.000000D+00 E= 9.839728D+00
# MO Center= 8.3D-01, 1.0D+00, -1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -2.792478 8 C s 184 2.691141 7 F s
# 126 2.305487 5 C s 128 -2.122864 5 C py
# 155 -1.807778 6 F s 186 -1.368642 7 F py
# 143 -1.304051 5 C dyy 271 -1.306316 10 F s
# 124 -0.961704 5 C py 232 0.879893 8 C dzz
#
# Vector 342 Occ=0.000000D+00 E= 1.774361D+01
# MO Center= -1.2D+00, -1.7D-01, 1.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.954932 2 O s 93 4.916861 4 O s
# 39 4.383244 2 O s 97 3.887717 4 O s
# 296 3.195228 11 O s 72 2.994084 3 C s
# 217 -2.974886 8 C s 130 2.622215 5 C s
# 300 2.527688 11 O s 47 -2.157059 2 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.780922D+01
# MO Center= 5.0D-01, -1.4D+00, 3.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.842643 11 O s 300 6.194973 11 O s
# 217 4.060196 8 C s 35 -3.089471 2 O s
# 308 -2.986905 11 O dxx 311 -3.001737 11 O dyy
# 313 -2.992296 11 O dzz 304 -2.894617 11 O s
# 314 -2.566109 11 O dxx 319 -2.559979 11 O dzz
#
# Vector 344 Occ=0.000000D+00 E= 1.791588D+01
# MO Center= -1.7D+00, 2.4D-01, 1.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.698783 4 O s 93 5.552625 4 O s
# 39 -5.393924 2 O s 35 -4.805584 2 O s
# 105 -2.496635 4 O dxx 108 -2.496307 4 O dyy
# 110 -2.496834 4 O dzz 111 -2.203763 4 O dxx
# 50 2.169005 2 O dyy 52 2.165952 2 O dzz
#
# Vector 345 Occ=0.000000D+00 E= 2.298593D+01
# MO Center= 2.0D+00, 9.4D-02, 5.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.281819 9 F s 267 -5.139578 10 F s
# 242 4.465507 9 F s 271 -3.576371 10 F s
# 250 -2.524881 9 F dxx 253 -2.514472 9 F dyy
# 255 -2.525469 9 F dzz 72 2.199599 3 C s
# 259 -2.118158 9 F dyy 151 2.099612 6 F s
#
# Vector 346 Occ=0.000000D+00 E= 2.318980D+01
# MO Center= 1.0D+00, 8.6D-01, -4.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.520835 7 F s 184 4.813052 7 F s
# 151 -4.268233 6 F s 238 3.611753 9 F s
# 155 -3.487669 6 F s 242 2.791417 9 F s
# 267 2.541643 10 F s 195 -2.287592 7 F dyy
# 192 -2.268200 7 F dxx 197 -2.270860 7 F dzz
#
# Vector 347 Occ=0.000000D+00 E= 2.325619D+01
# MO Center= 1.4D+00, 3.9D-01, 6.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 6.056593 10 F s 271 4.738805 10 F s
# 130 -4.659769 5 C s 217 4.102211 8 C s
# 238 3.914348 9 F s 242 3.036614 9 F s
# 180 -3.018198 7 F s 151 2.880371 6 F s
# 155 2.693835 6 F s 279 -2.453970 10 F dxx
#
# Vector 348 Occ=0.000000D+00 E= 2.336479D+01
# MO Center= 6.5D-01, 7.9D-01, -1.1D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.788624 5 C s 151 6.129287 6 F s
# 72 -5.628659 3 C s 217 -5.415266 8 C s
# 180 5.378521 7 F s 155 5.033048 6 F s
# 184 4.316121 7 F s 126 -3.346688 5 C s
# 163 -2.505648 6 F dxx 166 -2.497871 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.526072D+01
# MO Center= -3.0D+00, -9.8D-01, -3.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.162762 1 C s 6 4.902208 1 C s
# 2 -4.473533 1 C s 27 -3.285106 1 C dyy
# 29 -3.226715 1 C dzz 24 -3.127688 1 C dxx
# 18 -2.733411 1 C dxx 21 -2.736244 1 C dyy
# 23 -2.742089 1 C dzz 1 2.509286 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.559468D+01
# MO Center= 1.2D-01, 1.8D-01, -2.5D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.939085 5 C s 213 6.678860 8 C s
# 68 4.878738 3 C s 64 3.313199 3 C s
# 118 -2.779257 5 C s 122 2.782235 5 C s
# 209 2.772075 8 C s 205 -2.590040 8 C s
# 60 -2.562785 3 C s 140 -2.309437 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.602753D+01
# MO Center= -5.0D-01, 1.9D-01, 3.3D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.882382 3 C s 213 -7.136524 8 C s
# 126 -4.002851 5 C s 60 -3.811428 3 C s
# 64 3.802412 3 C s 82 -3.194219 3 C dxx
# 87 -3.028578 3 C dzz 85 -2.976250 3 C dyy
# 43 -2.521394 2 O s 81 -2.360676 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.637178D+01
# MO Center= 7.5D-01, 1.3D-01, -7.0D-03, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.954703 5 C s 213 -11.362941 8 C s
# 118 -3.388251 5 C s 205 3.183886 8 C s
# 140 -3.137491 5 C dxx 143 -3.148794 5 C dyy
# 145 -3.103080 5 C dzz 227 2.931987 8 C dxx
# 232 2.919214 8 C dzz 230 2.883212 8 C dyy
#
# Vector 353 Occ=0.000000D+00 E= 6.749350D+01
# MO Center= -1.1D+00, 2.2D-01, 4.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.481099 4 O s 93 4.237646 4 O s
# 89 -3.504166 4 O s 72 2.920081 3 C s
# 130 2.888031 5 C s 217 -2.809193 8 C s
# 300 2.739185 11 O s 101 -2.455658 4 O s
# 296 2.448599 11 O s 39 2.362101 2 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.784916D+01
# MO Center= 3.6D-01, -1.2D+00, 3.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.161290 11 O s 217 4.871880 8 C s
# 296 4.592309 11 O s 292 -3.830973 11 O s
# 304 -3.086217 11 O s 72 -2.966283 3 C s
# 97 -2.639573 4 O s 291 2.372557 11 O s
# 314 -2.311782 11 O dxx 319 -2.303417 11 O dzz
#
# Vector 355 Occ=0.000000D+00 E= 6.814126D+01
# MO Center= -1.6D+00, -3.0D-01, -2.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.828091 2 O s 97 -5.368491 4 O s
# 35 4.341547 2 O s 31 -3.698968 2 O s
# 93 -2.557625 4 O s 53 -2.375396 2 O dxx
# 30 2.283100 2 O s 89 2.275135 4 O s
# 56 -2.257046 2 O dyy 58 -2.268028 2 O dzz
#
# Vector 356 Occ=0.000000D+00 E= 8.510276D+01
# MO Center= 1.9D+00, 9.7D-02, 6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 3.835200 9 F s 242 3.832496 9 F s
# 267 -3.213963 10 F s 271 -3.146733 10 F s
# 234 -3.130258 9 F s 263 2.617744 10 F s
# 72 2.139260 3 C s 233 2.053962 9 F s
# 262 -1.717666 10 F s 259 -1.629861 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.586880D+01
# MO Center= 1.1D+00, 8.0D-01, -4.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.114876 7 F s 180 3.268615 7 F s
# 155 -3.109454 6 F s 176 -2.743612 7 F s
# 151 -2.703724 6 F s 242 2.565478 9 F s
# 238 2.364269 9 F s 147 2.223888 6 F s
# 234 -1.927264 9 F s 271 1.864645 10 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.607483D+01
# MO Center= 1.4D+00, 4.9D-01, 6.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.724574 5 C s 217 -4.410902 8 C s
# 271 -4.006156 10 F s 267 -3.669451 10 F s
# 263 2.976017 10 F s 242 -2.726285 9 F s
# 184 2.585694 7 F s 238 -2.518975 9 F s
# 180 2.330218 7 F s 155 -2.143235 6 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.642276D+01
# MO Center= 6.2D-01, 7.5D-01, -1.1D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.856376 5 C s 72 -5.315711 3 C s
# 217 -4.892387 8 C s 155 4.658851 6 F s
# 151 3.989373 6 F s 184 3.741300 7 F s
# 180 3.297778 7 F s 147 -3.261875 6 F s
# 126 -3.212399 5 C s 176 -2.684234 7 F s
#
#
# center of mass
# --------------
# x = 0.18194452 y = 0.09264392 z = -0.00303146
#
# moments of inertia (a.u.)
# ------------------
# 1073.418990548734 -113.227457594820 -187.154329872201
# -113.227457594820 2182.771094321707 -1.059747625979
# -187.154329872201 -1.059747625979 2213.646861373628
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.572113 -1.937266 -1.937266 3.302419
# 1 0 1 0 -1.399731 -1.274612 -1.274612 1.149493
# 1 0 0 1 0.087778 -0.059843 -0.059843 0.207464
#
# 2 2 0 0 -38.868930 -461.714008 -461.714008 884.559085
# 2 1 1 0 0.421571 -34.102676 -34.102676 68.626924
# 2 1 0 1 3.850892 -48.134962 -48.134962 100.120816
# 2 0 2 0 -43.961385 -165.630969 -165.630969 287.300553
# 2 0 1 1 -3.776477 -1.419945 -1.419945 -0.936587
# 2 0 0 2 -46.681514 -150.751420 -150.751420 254.821326
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
#
# NWChem DFT Gradient Module
# --------------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000048 -0.000058 -0.000013
# 2 O -3.202976 -1.390291 -1.279178 0.000051 -0.000076 0.000079
# 3 C -2.189662 0.567631 -0.083616 0.000054 -0.000113 -0.000026
# 4 O -3.216132 1.925395 1.409040 -0.000078 0.000179 -0.000107
# 5 C 0.618949 0.928748 -0.842724 0.000096 -0.000011 0.000097
# 6 F 1.033723 0.120449 -3.233398 -0.000012 0.000103 -0.000045
# 7 F 1.172950 3.413649 -0.730820 0.000005 0.000014 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000044 0.000102 -0.000102
# 9 F 4.881819 -0.054838 0.127916 -0.000053 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000018 0.000037 -0.000033
# 11 O 1.925785 -2.973543 0.954635 -0.000019 -0.000167 0.000071
# 12 H -6.309085 -3.553899 -1.792878 -0.000009 0.000013 0.000004
# 13 H -6.988334 -0.309875 -1.129573 -0.000002 -0.000006 0.000027
# 14 H -5.979884 -2.341536 1.346100 -0.000005 -0.000002 -0.000003
# 15 H 3.157850 -3.855172 1.973289 -0.000042 0.000006 -0.000049
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 0.98 |
# ----------------------------------------
# | WALL | 0.01 | 1.00 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 13 -780.14808341 1.3D-05 0.00017 0.00004 0.00064 0.00157 130.4
# ok ok ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.44503 0.00008
# 2 Stretch 1 12 1.08386 -0.00001
# 3 Stretch 1 13 1.08708 -0.00001
# 4 Stretch 1 14 1.08728 -0.00000
# 5 Stretch 2 3 1.32713 0.00006
# 6 Stretch 3 4 1.19800 0.00007
# 7 Stretch 3 5 1.55140 0.00003
# 8 Stretch 5 6 1.35336 0.00001
# 9 Stretch 5 7 1.34854 0.00002
# 10 Stretch 5 8 1.55218 -0.00008
# 11 Stretch 8 9 1.35936 -0.00005
# 12 Stretch 8 10 1.36050 -0.00002
# 13 Stretch 8 11 1.35065 0.00017
# 14 Stretch 11 15 0.96608 -0.00006
# 15 Bend 1 2 3 115.44407 0.00004
# 16 Bend 2 1 12 105.24331 0.00001
# 17 Bend 2 1 13 110.02401 0.00001
# 18 Bend 2 1 14 109.95530 -0.00000
# 19 Bend 2 3 4 126.82249 0.00000
# 20 Bend 2 3 5 111.08843 0.00001
# 21 Bend 3 5 6 111.00701 -0.00001
# 22 Bend 3 5 7 108.48188 -0.00000
# 23 Bend 3 5 8 113.07030 0.00001
# 24 Bend 4 3 5 122.08777 -0.00002
# 25 Bend 5 8 9 108.89143 0.00000
# 26 Bend 5 8 10 109.00751 -0.00001
# 27 Bend 5 8 11 109.70297 -0.00001
# 28 Bend 6 5 7 108.29878 -0.00000
# 29 Bend 6 5 8 108.10186 0.00000
# 30 Bend 7 5 8 107.73055 0.00001
# 31 Bend 8 11 15 109.25721 0.00002
# 32 Bend 9 8 10 105.97233 -0.00000
# 33 Bend 9 8 11 111.59901 0.00001
# 34 Bend 10 8 11 111.55520 0.00002
# 35 Bend 12 1 13 110.95664 -0.00000
# 36 Bend 12 1 14 110.98790 -0.00000
# 37 Bend 13 1 14 109.60021 -0.00001
# 38 Torsion 1 2 3 4 -0.91676 -0.00003
# 39 Torsion 1 2 3 5 178.67033 -0.00003
# 40 Torsion 2 3 5 6 29.80203 0.00006
# 41 Torsion 2 3 5 7 148.68136 0.00005
# 42 Torsion 2 3 5 8 -91.88752 0.00006
# 43 Torsion 3 2 1 12 -179.99933 -0.00001
# 44 Torsion 3 2 1 13 60.40555 -0.00002
# 45 Torsion 3 2 1 14 -60.40291 -0.00001
# 46 Torsion 3 5 8 9 -179.88206 -0.00002
# 47 Torsion 3 5 8 10 -64.70012 -0.00002
# 48 Torsion 3 5 8 11 57.71908 -0.00002
# 49 Torsion 4 3 5 6 -150.58809 0.00006
# 50 Torsion 4 3 5 7 -31.70877 0.00005
# 51 Torsion 4 3 5 8 87.72235 0.00007
# 52 Torsion 5 8 11 15 176.25341 -0.00000
# 53 Torsion 6 5 8 9 56.80839 -0.00001
# 54 Torsion 6 5 8 10 171.99034 -0.00001
# 55 Torsion 6 5 8 11 -65.59046 -0.00001
# 56 Torsion 7 5 8 9 -60.01932 -0.00001
# 57 Torsion 7 5 8 10 55.16263 -0.00002
# 58 Torsion 7 5 8 11 177.58183 -0.00001
# 59 Torsion 9 8 11 15 55.47883 0.00000
# 60 Torsion 10 8 11 15 -62.85457 -0.00001
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 13 -780.14808341 1.3D-05 0.00017 0.00004 0.00064 0.00157 130.4
# ok ok ok ok
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Gradient
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.44503 0.00008
# 2 Stretch 1 12 1.08386 -0.00001
# 3 Stretch 1 13 1.08708 -0.00001
# 4 Stretch 1 14 1.08728 -0.00000
# 5 Stretch 2 3 1.32713 0.00006
# 6 Stretch 3 4 1.19800 0.00007
# 7 Stretch 3 5 1.55140 0.00003
# 8 Stretch 5 6 1.35336 0.00001
# 9 Stretch 5 7 1.34854 0.00002
# 10 Stretch 5 8 1.55218 -0.00008
# 11 Stretch 8 9 1.35936 -0.00005
# 12 Stretch 8 10 1.36050 -0.00002
# 13 Stretch 8 11 1.35065 0.00017
# 14 Stretch 11 15 0.96608 -0.00006
# 15 Bend 1 2 3 115.44407 0.00004
# 16 Bend 2 1 12 105.24331 0.00001
# 17 Bend 2 1 13 110.02401 0.00001
# 18 Bend 2 1 14 109.95530 -0.00000
# 19 Bend 2 3 4 126.82249 0.00000
# 20 Bend 2 3 5 111.08843 0.00001
# 21 Bend 3 5 6 111.00701 -0.00001
# 22 Bend 3 5 7 108.48188 -0.00000
# 23 Bend 3 5 8 113.07030 0.00001
# 24 Bend 4 3 5 122.08777 -0.00002
# 25 Bend 5 8 9 108.89143 0.00000
# 26 Bend 5 8 10 109.00751 -0.00001
# 27 Bend 5 8 11 109.70297 -0.00001
# 28 Bend 6 5 7 108.29878 -0.00000
# 29 Bend 6 5 8 108.10186 0.00000
# 30 Bend 7 5 8 107.73055 0.00001
# 31 Bend 8 11 15 109.25721 0.00002
# 32 Bend 9 8 10 105.97233 -0.00000
# 33 Bend 9 8 11 111.59901 0.00001
# 34 Bend 10 8 11 111.55520 0.00002
# 35 Bend 12 1 13 110.95664 -0.00000
# 36 Bend 12 1 14 110.98790 -0.00000
# 37 Bend 13 1 14 109.60021 -0.00001
# 38 Torsion 1 2 3 4 -0.91676 -0.00003
# 39 Torsion 1 2 3 5 178.67033 -0.00003
# 40 Torsion 2 3 5 6 29.80203 0.00006
# 41 Torsion 2 3 5 7 148.68136 0.00005
# 42 Torsion 2 3 5 8 -91.88752 0.00006
# 43 Torsion 3 2 1 12 -179.99933 -0.00001
# 44 Torsion 3 2 1 13 60.40555 -0.00002
# 45 Torsion 3 2 1 14 -60.40291 -0.00001
# 46 Torsion 3 5 8 9 -179.88206 -0.00002
# 47 Torsion 3 5 8 10 -64.70012 -0.00002
# 48 Torsion 3 5 8 11 57.71908 -0.00002
# 49 Torsion 4 3 5 6 -150.58809 0.00006
# 50 Torsion 4 3 5 7 -31.70877 0.00005
# 51 Torsion 4 3 5 8 87.72235 0.00007
# 52 Torsion 5 8 11 15 176.25341 -0.00000
# 53 Torsion 6 5 8 9 56.80839 -0.00001
# 54 Torsion 6 5 8 10 171.99034 -0.00001
# 55 Torsion 6 5 8 11 -65.59046 -0.00001
# 56 Torsion 7 5 8 9 -60.01932 -0.00001
# 57 Torsion 7 5 8 10 55.16263 -0.00002
# 58 Torsion 7 5 8 11 177.58183 -0.00001
# 59 Torsion 9 8 11 15 55.47883 0.00000
# 60 Torsion 10 8 11 15 -62.85457 -0.00001
#
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -3.07350966 -1.01808193 -0.34836693
# 2 O 8.0000 -1.69494210 -0.73571059 -0.67691180
# 3 C 6.0000 -1.15871916 0.30037720 -0.04424787
# 4 O 8.0000 -1.70190386 1.01887523 0.74563190
# 5 C 6.0000 0.32753361 0.49147243 -0.44595026
# 6 F 9.0000 0.54702290 0.06373899 -1.71104066
# 7 F 9.0000 0.62069842 1.80642536 -0.38673335
# 8 C 6.0000 1.31227195 -0.25514170 0.49325511
# 9 F 9.0000 2.58334775 -0.02901918 0.06769027
# 10 F 9.0000 1.23273852 0.28588179 1.73902416
# 11 O 8.0000 1.01908141 -1.57353153 0.50517122
# 12 H 1.0000 -3.33862405 -1.88064231 -0.94875017
# 13 H 1.0000 -3.69806736 -0.16397905 -0.59774408
# 14 H 1.0000 -3.16441871 -1.23908739 0.71232526
# 15 H 1.0000 1.67106263 -2.04006912 1.04421981
#
# Atomic Mass
# -----------
#
# C 12.000000
# O 15.994910
# F 18.998400
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 736.3826003196
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 3.3024185623 1.1494930415 0.2074644210
#
#
# Final and change from initial internal coordinates
# --------------------------------------------------
#
#
#
# Z-matrix (autoz)
# --------
#
# Units are Angstrom for bonds and degrees for angles
#
# Type Name I J K L M Value Change
# ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
# 1 Stretch 1 2 1.44503 0.01665
# 2 Stretch 1 12 1.08386 -0.00949
# 3 Stretch 1 13 1.08708 -0.00718
# 4 Stretch 1 14 1.08728 -0.00706
# 5 Stretch 2 3 1.32713 -0.03961
# 6 Stretch 3 4 1.19800 -0.03109
# 7 Stretch 3 5 1.55140 0.04009
# 8 Stretch 5 6 1.35336 -0.01728
# 9 Stretch 5 7 1.34854 -0.02106
# 10 Stretch 5 8 1.55218 0.02420
# 11 Stretch 8 9 1.35936 0.00136
# 12 Stretch 8 10 1.36050 0.00617
# 13 Stretch 8 11 1.35065 -0.06378
# 14 Stretch 11 15 0.96608 -0.00560
# 15 Bend 1 2 3 115.44407 0.67803
# 16 Bend 2 1 12 105.24331 -2.66860
# 17 Bend 2 1 13 110.02401 -0.81086
# 18 Bend 2 1 14 109.95530 -0.18763
# 19 Bend 2 3 4 126.82249 2.98930
# 20 Bend 2 3 5 111.08843 -0.03931
# 21 Bend 3 5 6 111.00701 -1.60539
# 22 Bend 3 5 7 108.48188 -3.60790
# 23 Bend 3 5 8 113.07030 6.30035
# 24 Bend 4 3 5 122.08777 -2.94842
# 25 Bend 5 8 9 108.89143 -2.28039
# 26 Bend 5 8 10 109.00751 -3.41257
# 27 Bend 5 8 11 109.70297 -5.97049
# 28 Bend 6 5 7 108.29878 3.17253
# 29 Bend 6 5 8 108.10186 -2.07754
# 30 Bend 7 5 8 107.73055 -2.37457
# 31 Bend 8 11 15 109.25721 7.09962
# 32 Bend 9 8 10 105.97233 0.06707
# 33 Bend 9 8 11 111.59901 6.83441
# 34 Bend 10 8 11 111.55520 5.39841
# 35 Bend 12 1 13 110.95664 2.52567
# 36 Bend 12 1 14 110.98790 2.43423
# 37 Bend 13 1 14 109.60021 -1.27234
# 38 Torsion 1 2 3 4 -0.91676 0.15908
# 39 Torsion 1 2 3 5 178.67033 0.33757
# 40 Torsion 2 3 5 6 29.80203 0.00629
# 41 Torsion 2 3 5 7 148.68136 0.58401
# 42 Torsion 2 3 5 8 -91.88752 -0.63230
# 43 Torsion 3 2 1 12 -179.99933 5.78051
# 44 Torsion 3 2 1 13 60.40555 4.77411
# 45 Torsion 3 2 1 14 -60.40291 7.03428
# 46 Torsion 3 5 8 9 -179.88206 -0.51820
# 47 Torsion 3 5 8 10 -64.70012 -3.87224
# 48 Torsion 3 5 8 11 57.71908 -3.61530
# 49 Torsion 4 3 5 6 -150.58809 0.21613
# 50 Torsion 4 3 5 7 -31.70877 0.79385
# 51 Torsion 4 3 5 8 87.72235 -0.42246
# 52 Torsion 5 8 11 15 176.25341 19.60586
# 53 Torsion 6 5 8 9 56.80839 -1.24031
# 54 Torsion 6 5 8 10 171.99034 -4.59435
# 55 Torsion 6 5 8 11 -65.59046 -4.33741
# 56 Torsion 7 5 8 9 -60.01932 -2.56344
# 57 Torsion 7 5 8 10 55.16263 -5.91748
# 58 Torsion 7 5 8 11 177.58183 -5.66055
# 59 Torsion 9 8 11 15 55.47883 21.58969
# 60 Torsion 10 8 11 15 -62.85457 15.05901
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 O | 1 C | 2.73072 | 1.44503
# 3 C | 2 O | 2.50791 | 1.32713
# 4 O | 3 C | 2.26389 | 1.19800
# 5 C | 3 C | 2.93171 | 1.55140
# 6 F | 5 C | 2.55748 | 1.35336
# 7 F | 5 C | 2.54837 | 1.34854
# 8 C | 5 C | 2.93319 | 1.55218
# 9 F | 8 C | 2.56883 | 1.35936
# 10 F | 8 C | 2.57098 | 1.36050
# 11 O | 8 C | 2.55236 | 1.35065
# 12 H | 1 C | 2.04820 | 1.08386
# 13 H | 1 C | 2.05429 | 1.08708
# 14 H | 1 C | 2.05466 | 1.08728
# 15 H | 11 O | 1.82563 | 0.96608
# ------------------------------------------------------------------------------
# number of included internuclear distances: 14
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 O | 1 C | 12 H | 105.24
# 2 O | 1 C | 13 H | 110.02
# 2 O | 1 C | 14 H | 109.96
# 12 H | 1 C | 13 H | 110.96
# 12 H | 1 C | 14 H | 110.99
# 13 H | 1 C | 14 H | 109.60
# 1 C | 2 O | 3 C | 115.44
# 2 O | 3 C | 4 O | 126.82
# 2 O | 3 C | 5 C | 111.09
# 4 O | 3 C | 5 C | 122.09
# 3 C | 5 C | 6 F | 111.01
# 3 C | 5 C | 7 F | 108.48
# 3 C | 5 C | 8 C | 113.07
# 6 F | 5 C | 7 F | 108.30
# 6 F | 5 C | 8 C | 108.10
# 7 F | 5 C | 8 C | 107.73
# 5 C | 8 C | 9 F | 108.89
# 5 C | 8 C | 10 F | 109.01
# 5 C | 8 C | 11 O | 109.70
# 9 F | 8 C | 10 F | 105.97
# 9 F | 8 C | 11 O | 111.60
# 10 F | 8 C | 11 O | 111.56
# 8 C | 11 O | 15 H | 109.26
# ------------------------------------------------------------------------------
# number of included internuclear angles: 23
# ==============================================================================
#
#
#
#
# Task times cpu: 106.2s wall: 130.2s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 131.3
# Time prior to 1st pass: 131.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480834232 -1.52D+03 2.14D-06 2.15D-09 132.0
# d= 0,ls=0.0,diis 2 -780.1480834224 8.03D-10 3.00D-07 3.32D-09 132.8
#
#
# Total DFT energy = -780.148083422426
# One electron energy = -2541.093501118200
# Coulomb energy = 1115.442650417448
# Exchange-Corr. energy = -90.879833041291
# Nuclear repulsion energy = 736.382600319617
#
# Numeric. integr. density = 87.999989675733
#
# Total iterative time = 1.6s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.472799D+01
# MO Center= 2.6D+00, -2.9D-02, 6.8D-02, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548715 9 F s 234 0.466914 9 F s
# 242 0.025938 9 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.472695D+01
# MO Center= 5.5D-01, 6.4D-02, -1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548732 6 F s 147 0.466789 6 F s
# 130 0.034554 5 C s 155 0.029408 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.472658D+01
# MO Center= 1.2D+00, 2.9D-01, 1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548713 10 F s 263 0.466876 10 F s
# 271 0.026531 10 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.472590D+01
# MO Center= 6.2D-01, 1.8D+00, -3.9D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548739 7 F s 176 0.466802 7 F s
# 130 0.055962 5 C s 184 0.029366 7 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.921076D+01
# MO Center= -1.7D+00, -7.4D-01, -6.8D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552723 2 O s 31 0.463158 2 O s
# 39 0.041020 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.920579D+01
# MO Center= 1.0D+00, -1.6D+00, 5.1D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552707 11 O s 292 0.463191 11 O s
# 300 0.037978 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.915300D+01
# MO Center= -1.7D+00, 1.0D+00, 7.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552677 4 O s 89 0.463278 4 O s
# 97 0.043613 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043093D+01
# MO Center= 1.3D+00, -2.6D-01, 4.9D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565556 8 C s 205 0.453139 8 C s
# 213 0.094858 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.039085D+01
# MO Center= 3.3D-01, 4.9D-01, -4.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565483 5 C s 118 0.453042 5 C s
# 126 0.097428 5 C s 140 -0.025687 5 C dxx
# 143 -0.025358 5 C dyy
#
# Vector 10 Occ=2.000000D+00 E=-1.034186D+01
# MO Center= -1.2D+00, 3.0D-01, -4.4D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565263 3 C s 60 0.452965 3 C s
# 68 0.085424 3 C s 64 0.026097 3 C s
# 82 -0.025248 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.025101D+01
# MO Center= -3.1D+00, -1.0D+00, -3.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565234 1 C s 2 0.453163 1 C s
# 10 0.072479 1 C s 6 0.029081 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.313220D+00
# MO Center= 1.4D+00, 2.8D-01, 2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.297645 9 F s 267 0.282675 10 F s
# 242 0.227119 9 F s 271 0.218822 10 F s
# 180 0.213265 7 F s 151 0.199279 6 F s
# 209 0.181250 8 C s 184 0.168946 7 F s
# 155 0.159772 6 F s 122 0.132078 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.290011D+00
# MO Center= 9.4D-01, 5.6D-01, -3.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.318990 6 F s 180 0.305026 7 F s
# 155 0.236259 6 F s 184 0.226203 7 F s
# 267 -0.227319 10 F s 238 -0.208557 9 F s
# 271 -0.164392 10 F s 242 -0.151551 9 F s
# 122 0.138468 5 C s 130 0.121987 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.239557D+00
# MO Center= 1.1D+00, 5.4D-01, -1.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 -0.313951 7 F s 151 0.292877 6 F s
# 238 0.284109 9 F s 267 -0.271202 10 F s
# 184 -0.230179 7 F s 155 0.214247 6 F s
# 242 0.200656 9 F s 271 -0.190905 10 F s
# 176 0.104219 7 F s 147 -0.097487 6 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.233630D+00
# MO Center= 1.2D+00, 4.2D-01, 2.4D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 0.313556 10 F s 238 -0.303578 9 F s
# 151 0.287621 6 F s 180 -0.271319 7 F s
# 271 0.223267 10 F s 155 0.214836 6 F s
# 242 -0.213833 9 F s 184 -0.199722 7 F s
# 263 -0.103512 10 F s 234 0.100222 9 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.147054D+00
# MO Center= -1.6D+00, -1.3D-01, -2.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.413136 2 O s 93 0.247612 4 O s
# 64 0.227677 3 C s 39 0.225096 2 O s
# 97 0.160538 4 O s 31 -0.136820 2 O s
# 60 -0.096796 3 C s 30 -0.088662 2 O s
# 89 -0.084766 4 O s 68 0.075943 3 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.113584D+00
# MO Center= 1.2D+00, -1.3D+00, 5.9D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.505758 11 O s 300 0.311234 11 O s
# 292 -0.169959 11 O s 209 0.125439 8 C s
# 267 -0.123875 10 F s 238 -0.122549 9 F s
# 291 -0.110194 11 O s 211 -0.096774 8 C py
# 242 -0.087565 9 F s 271 -0.085162 10 F s
#
# Vector 18 Occ=2.000000D+00 E=-1.061795D+00
# MO Center= -1.6D+00, 3.5D-01, 1.7D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.417564 4 O s 35 -0.319643 2 O s
# 97 0.266378 4 O s 39 -0.196868 2 O s
# 89 -0.142981 4 O s 31 0.105686 2 O s
# 64 0.102967 3 C s 66 0.102376 3 C py
# 88 -0.092879 4 O s 67 0.091430 3 C pz
#
# Vector 19 Occ=2.000000D+00 E=-8.159205D-01
# MO Center= 7.1D-02, 1.2D-03, -1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.349092 5 C s 209 0.227803 8 C s
# 72 0.222852 3 C s 130 -0.196740 5 C s
# 64 0.157521 3 C s 151 -0.142008 6 F s
# 6 -0.132491 1 C s 180 -0.132948 7 F s
# 155 -0.121840 6 F s 184 -0.117111 7 F s
#
# Vector 20 Occ=2.000000D+00 E=-7.635787D-01
# MO Center= -1.3D+00, -6.2D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.324330 1 C s 209 0.236046 8 C s
# 64 -0.171326 3 C s 36 -0.142615 2 O px
# 2 -0.117147 1 C s 10 0.113988 1 C s
# 32 -0.096093 2 O px 37 -0.096397 2 O py
# 40 -0.095416 2 O px 97 0.088737 4 O s
#
# Vector 21 Occ=2.000000D+00 E=-6.980284D-01
# MO Center= 2.3D-01, -7.8D-02, -3.1D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.441845 5 C s 209 0.271501 8 C s
# 122 -0.242799 5 C s 217 -0.234012 8 C s
# 6 -0.180674 1 C s 72 -0.136193 3 C s
# 298 0.122663 11 O py 180 0.109484 7 F s
# 239 -0.109734 9 F px 238 -0.107386 9 F s
#
# Vector 22 Occ=2.000000D+00 E=-6.410536D-01
# MO Center= 8.5D-01, -2.8D-01, 1.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 298 0.177803 11 O py 130 0.175250 5 C s
# 211 -0.146714 8 C py 182 0.142545 7 F py
# 239 0.134919 9 F px 294 0.122633 11 O py
# 302 0.117645 11 O py 186 0.114242 7 F py
# 351 -0.110425 15 H s 210 -0.106261 8 C px
#
# Vector 23 Occ=2.000000D+00 E=-6.329350D-01
# MO Center= 5.2D-01, 3.7D-02, 3.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 -0.168551 10 F pz 64 0.157943 3 C s
# 212 0.156992 8 C pz 123 -0.148508 5 C px
# 217 -0.146757 8 C s 130 0.132372 5 C s
# 271 -0.128316 10 F s 274 -0.126117 10 F pz
# 241 0.120785 9 F pz 6 0.120096 1 C s
#
# Vector 24 Occ=2.000000D+00 E=-6.118713D-01
# MO Center= 1.0D+00, 2.8D-02, -1.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 0.171103 5 C pz 154 -0.168755 6 F pz
# 211 0.133238 8 C py 210 -0.132220 8 C px
# 158 -0.130380 6 F pz 239 0.120704 9 F px
# 270 -0.120190 10 F pz 150 -0.117135 6 F pz
# 121 0.113756 5 C pz 155 0.110231 6 F s
#
# Vector 25 Occ=2.000000D+00 E=-5.985129D-01
# MO Center= -8.2D-02, -9.0D-02, 1.5D-02, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.351365 5 C s 72 -0.302451 3 C s
# 64 0.156349 3 C s 239 -0.149881 9 F px
# 6 0.137690 1 C s 182 0.137240 7 F py
# 73 -0.130951 3 C px 35 -0.130099 2 O s
# 212 -0.118517 8 C pz 243 -0.113746 9 F px
#
# Vector 26 Occ=2.000000D+00 E=-5.823940D-01
# MO Center= 4.6D-01, 1.6D-01, -1.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.177684 6 F pz 270 -0.148927 10 F pz
# 239 0.146422 9 F px 158 0.133404 6 F pz
# 150 0.122131 6 F pz 212 0.110366 8 C pz
# 274 -0.109558 10 F pz 243 0.108668 9 F px
# 125 -0.107547 5 C pz 266 -0.102237 10 F pz
#
# Vector 27 Occ=2.000000D+00 E=-5.732434D-01
# MO Center= -3.9D-01, 3.3D-01, -5.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.225144 7 F py 186 0.170016 7 F py
# 124 -0.155943 5 C py 178 0.155124 7 F py
# 154 0.149231 6 F pz 37 -0.139922 2 O py
# 158 0.112952 6 F pz 65 0.104430 3 C px
# 120 -0.103689 5 C py 150 0.103231 6 F pz
#
# Vector 28 Occ=2.000000D+00 E=-5.153625D-01
# MO Center= -1.9D+00, -3.9D-01, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.180808 2 O pz 42 0.153697 2 O pz
# 37 -0.150224 2 O py 67 0.134148 3 C pz
# 9 0.126565 1 C pz 41 -0.125401 2 O py
# 34 0.122658 2 O pz 8 -0.106629 1 C py
# 331 -0.105222 13 H s 33 -0.102058 2 O py
#
# Vector 29 Occ=2.000000D+00 E=-5.082476D-01
# MO Center= -1.4D+00, 3.0D-01, 2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.232585 4 O s 97 0.229658 4 O s
# 36 0.182760 2 O px 96 0.170482 4 O pz
# 64 -0.162522 3 C s 40 0.152735 2 O px
# 130 0.149908 5 C s 95 0.129208 4 O py
# 32 0.124473 2 O px 92 0.122029 4 O pz
#
# Vector 30 Occ=2.000000D+00 E=-5.005365D-01
# MO Center= 1.0D+00, -3.0D-01, 3.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.193883 9 F py 244 0.165285 9 F py
# 297 -0.163404 11 O px 296 0.156352 11 O s
# 300 0.149142 11 O s 269 0.141789 10 F py
# 236 0.135438 9 F py 268 0.125928 10 F px
# 273 0.121932 10 F py 301 -0.118099 11 O px
#
# Vector 31 Occ=2.000000D+00 E=-4.891085D-01
# MO Center= 9.5D-01, 3.4D-01, -1.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.193206 7 F pz 268 0.186558 10 F px
# 241 0.182789 9 F pz 153 -0.175177 6 F py
# 187 0.163247 7 F pz 272 0.159769 10 F px
# 245 0.155566 9 F pz 157 -0.151625 6 F py
# 72 -0.150687 3 C s 217 0.147632 8 C s
#
# Vector 32 Occ=2.000000D+00 E=-4.813269D-01
# MO Center= -6.8D-01, 1.9D-02, -4.4D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.173983 7 F px 185 0.154026 7 F px
# 152 0.148172 6 F px 268 0.139829 10 F px
# 72 0.137577 3 C s 97 -0.138184 4 O s
# 156 0.127635 6 F px 272 0.122573 10 F px
# 321 0.122881 12 H s 64 0.121411 3 C s
#
# Vector 33 Occ=2.000000D+00 E=-4.658362D-01
# MO Center= 1.2D+00, 8.5D-02, 5.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.247946 5 C s 269 0.239946 10 F py
# 240 -0.225062 9 F py 273 0.207274 10 F py
# 244 -0.192243 9 F py 72 -0.175308 3 C s
# 265 0.167785 10 F py 236 -0.156900 9 F py
# 270 -0.135125 10 F pz 181 0.132176 7 F px
#
# Vector 34 Occ=2.000000D+00 E=-4.604479D-01
# MO Center= 6.6D-01, 5.4D-01, -6.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.295505 6 F px 156 0.253221 6 F px
# 181 -0.237843 7 F px 148 0.206578 6 F px
# 185 -0.202407 7 F px 177 -0.166061 7 F px
# 270 -0.110501 10 F pz 183 -0.100198 7 F pz
# 187 -0.086292 7 F pz 268 0.085507 10 F px
#
# Vector 35 Occ=2.000000D+00 E=-4.471499D-01
# MO Center= -1.2D-01, 1.9D-02, -4.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 0.185872 9 F pz 153 0.184046 6 F py
# 152 0.164229 6 F px 157 0.163485 6 F py
# 245 0.163780 9 F pz 126 0.143240 5 C s
# 156 0.143811 6 F px 8 0.129150 1 C py
# 237 0.129757 9 F pz 96 0.129081 4 O pz
#
# Vector 36 Occ=2.000000D+00 E=-4.388986D-01
# MO Center= 5.8D-01, 2.7D-01, -1.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.226382 7 F pz 153 0.212173 6 F py
# 187 0.202399 7 F pz 157 0.188402 6 F py
# 179 0.158019 7 F pz 241 -0.156382 9 F pz
# 149 0.148288 6 F py 268 0.142078 10 F px
# 245 -0.137601 9 F pz 272 0.126382 10 F px
#
# Vector 37 Occ=2.000000D+00 E=-4.362800D-01
# MO Center= 7.1D-01, 3.5D-01, 2.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.249879 10 F px 272 0.226304 10 F px
# 241 -0.195001 9 F pz 183 -0.187709 7 F pz
# 264 0.174927 10 F px 245 -0.171536 9 F pz
# 187 -0.167662 7 F pz 237 -0.135684 9 F pz
# 181 0.133909 7 F px 179 -0.131565 7 F pz
#
# Vector 38 Occ=2.000000D+00 E=-4.263884D-01
# MO Center= 5.1D-01, -1.4D-01, 1.3D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.195066 7 F pz 187 0.171903 7 F pz
# 297 -0.166908 11 O px 240 -0.155928 9 F py
# 153 0.147433 6 F py 300 0.147091 11 O s
# 244 -0.141498 9 F py 269 -0.139903 10 F py
# 301 -0.140074 11 O px 179 0.136022 7 F pz
#
# Vector 39 Occ=2.000000D+00 E=-4.208070D-01
# MO Center= -7.0D-01, -6.9D-02, 1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.149810 7 F px 130 0.147200 5 C s
# 95 0.146366 4 O py 9 0.141633 1 C pz
# 185 0.129109 7 F px 217 -0.125214 8 C s
# 240 -0.124555 9 F py 341 0.121808 14 H s
# 96 -0.119458 4 O pz 67 -0.118013 3 C pz
#
# Vector 40 Occ=2.000000D+00 E=-4.033267D-01
# MO Center= -1.3D+00, -3.3D-01, -2.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -0.278869 5 C s 72 0.271968 3 C s
# 39 0.150706 2 O s 94 0.144038 4 O px
# 321 -0.142816 12 H s 213 -0.135625 8 C s
# 8 0.133349 1 C py 98 0.113287 4 O px
# 36 0.106874 2 O px 37 -0.104988 2 O py
#
# Vector 41 Occ=2.000000D+00 E=-3.817541D-01
# MO Center= -4.1D-01, 1.9D-02, -2.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.158919 7 F px 185 0.145319 7 F px
# 38 0.139316 2 O pz 36 -0.133679 2 O px
# 39 -0.133539 2 O s 123 -0.128550 5 C px
# 42 0.123710 2 O pz 130 -0.123271 5 C s
# 40 -0.118271 2 O px 177 0.111795 7 F px
#
# Vector 42 Occ=2.000000D+00 E=-3.787974D-01
# MO Center= 1.1D+00, -1.1D+00, 5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.326209 11 O pz 303 0.297531 11 O pz
# 295 0.223134 11 O pz 297 -0.215318 11 O px
# 301 -0.204296 11 O px 269 0.146957 10 F py
# 293 -0.147359 11 O px 240 -0.143872 9 F py
# 244 -0.133264 9 F py 273 0.131493 10 F py
#
# Vector 43 Occ=2.000000D+00 E=-3.415087D-01
# MO Center= -1.9D+00, -1.8D-01, -1.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.242130 2 O pz 42 0.225604 2 O pz
# 37 -0.206924 2 O py 41 -0.191310 2 O py
# 96 -0.188807 4 O pz 34 0.165375 2 O pz
# 100 -0.160569 4 O pz 33 -0.141077 2 O py
# 95 0.141424 4 O py 92 -0.128834 4 O pz
#
# Vector 44 Occ=2.000000D+00 E=-3.148510D-01
# MO Center= -1.3D+00, 6.8D-01, 3.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.318764 4 O px 98 0.284421 4 O px
# 130 -0.225620 5 C s 90 0.221141 4 O px
# 95 0.194426 4 O py 99 0.179480 4 O py
# 72 0.147012 3 C s 123 0.139728 5 C px
# 91 0.135446 4 O py 37 0.116053 2 O py
#
# Vector 45 Occ=0.000000D+00 E=-4.524912D-02
# MO Center= -1.0D+00, 4.0D-01, -4.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.512395 5 C s 213 -0.424655 8 C s
# 72 -0.414630 3 C s 71 0.358875 3 C pz
# 217 -0.353387 8 C s 70 -0.297737 3 C py
# 67 0.257100 3 C pz 100 -0.222377 4 O pz
# 66 -0.203073 3 C py 73 -0.198525 3 C px
#
# Vector 46 Occ=0.000000D+00 E=-2.201567D-02
# MO Center= 1.3D+00, -2.4D+00, 1.2D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.483546 5 C s 353 -1.443547 15 H s
# 72 -1.288005 3 C s 14 0.949772 1 C s
# 217 0.879436 8 C s 73 -0.763443 3 C px
# 352 -0.606300 15 H s 343 -0.558737 14 H s
# 219 -0.547847 8 C py 323 -0.406320 12 H s
#
# Vector 47 Occ=0.000000D+00 E=-9.028490D-03
# MO Center= -3.4D+00, -1.4D+00, -2.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.987992 1 C s 130 2.018564 5 C s
# 72 -1.512157 3 C s 333 -1.400072 13 H s
# 323 -1.338658 12 H s 343 -1.305429 14 H s
# 217 -0.932495 8 C s 10 0.905653 1 C s
# 43 -0.738221 2 O s 73 -0.725736 3 C px
#
# Vector 48 Occ=0.000000D+00 E= 2.050961D-02
# MO Center= -2.4D+00, -8.3D-01, -7.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.133909 5 C s 217 -5.063758 8 C s
# 14 -2.515066 1 C s 133 1.714600 5 C pz
# 15 -1.549451 1 C px 343 1.191367 14 H s
# 72 1.070024 3 C s 218 0.948200 8 C px
# 323 -0.909946 12 H s 220 0.803435 8 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.416540D-02
# MO Center= -2.6D+00, -1.0D+00, -5.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 3.757225 12 H s 333 -1.772017 13 H s
# 217 -1.629528 8 C s 343 -1.443377 14 H s
# 16 1.288840 1 C py 73 1.113999 3 C px
# 72 1.102662 3 C s 17 1.096834 1 C pz
# 130 -0.920761 5 C s 75 -0.697636 3 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.002650D-02
# MO Center= -3.1D+00, -9.1D-01, 5.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 343 2.999833 14 H s 333 -2.707881 13 H s
# 217 2.037893 8 C s 72 -1.880010 3 C s
# 218 -1.116823 8 C px 17 -0.737443 1 C pz
# 73 -0.644966 3 C px 14 0.622754 1 C s
# 74 0.623727 3 C py 130 -0.621001 5 C s
#
# Vector 51 Occ=0.000000D+00 E= 3.783290D-02
# MO Center= 5.7D-01, 5.0D-01, 1.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.186208 3 C s 323 1.944147 12 H s
# 130 -1.929729 5 C s 333 -1.864904 13 H s
# 14 1.187743 1 C s 131 1.171643 5 C px
# 73 1.139430 3 C px 126 1.031937 5 C s
# 213 0.983208 8 C s 16 0.933226 1 C py
#
# Vector 52 Occ=0.000000D+00 E= 4.936458D-02
# MO Center= 5.2D-01, -1.7D-01, -5.0D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.379478 5 C s 72 -4.714970 3 C s
# 73 -2.323060 3 C px 217 -1.817607 8 C s
# 133 1.561735 5 C pz 343 -1.542681 14 H s
# 126 -1.317341 5 C s 131 -1.104155 5 C px
# 220 1.106005 8 C pz 159 0.842925 6 F s
#
# Vector 53 Occ=0.000000D+00 E= 6.402163D-02
# MO Center= 9.2D-01, -4.4D-01, 3.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -10.057803 8 C s 130 9.633871 5 C s
# 218 3.732004 8 C px 220 3.203229 8 C pz
# 72 2.994426 3 C s 132 -2.473342 5 C py
# 133 2.129797 5 C pz 14 -1.973192 1 C s
# 219 -1.923801 8 C py 131 1.876777 5 C px
#
# Vector 54 Occ=0.000000D+00 E= 7.238851D-02
# MO Center= 3.6D-01, -3.0D-01, -6.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.462262 5 C s 217 -3.023128 8 C s
# 133 2.370900 5 C pz 72 -2.245484 3 C s
# 333 2.136968 13 H s 218 1.909659 8 C px
# 220 -1.701760 8 C pz 132 -1.435228 5 C py
# 343 -1.330674 14 H s 131 -1.203148 5 C px
#
# Vector 55 Occ=0.000000D+00 E= 8.252531D-02
# MO Center= -1.2D+00, -8.7D-01, -5.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.745715 5 C s 73 -4.071557 3 C px
# 14 -2.707077 1 C s 219 -2.447822 8 C py
# 343 -2.315042 14 H s 133 2.276976 5 C pz
# 16 -2.205798 1 C py 217 -1.910703 8 C s
# 17 1.656469 1 C pz 353 -1.647566 15 H s
#
# Vector 56 Occ=0.000000D+00 E= 8.577882D-02
# MO Center= -1.7D+00, 7.5D-02, 7.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.811083 5 C s 72 -8.420204 3 C s
# 131 -3.319761 5 C px 73 -3.283557 3 C px
# 333 -3.291742 13 H s 101 -2.629062 4 O s
# 323 2.613571 12 H s 75 2.586554 3 C pz
# 217 -2.345265 8 C s 16 2.219511 1 C py
#
# Vector 57 Occ=0.000000D+00 E= 8.731808D-02
# MO Center= -5.1D-01, -5.3D-02, 1.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 132 -3.099222 5 C py 74 2.976221 3 C py
# 73 2.509248 3 C px 343 -2.279217 14 H s
# 333 2.219099 13 H s 17 1.931449 1 C pz
# 43 1.760510 2 O s 133 -1.613355 5 C pz
# 218 -1.607574 8 C px 323 1.510609 12 H s
#
# Vector 58 Occ=0.000000D+00 E= 9.318224D-02
# MO Center= 5.3D-01, -1.6D+00, 4.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.241137 8 C s 14 4.339130 1 C s
# 130 3.969534 5 C s 304 -3.451138 11 O s
# 72 -3.351930 3 C s 353 -3.177183 15 H s
# 219 -3.046270 8 C py 213 2.354395 8 C s
# 73 -2.197068 3 C px 323 -1.776346 12 H s
#
# Vector 59 Occ=0.000000D+00 E= 1.001075D-01
# MO Center= -2.2D-01, -4.5D-01, 1.7D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.684337 5 C s 217 -7.689891 8 C s
# 72 -7.249780 3 C s 132 -3.776282 5 C py
# 74 2.631222 3 C py 220 2.246874 8 C pz
# 304 2.237947 11 O s 218 2.111726 8 C px
# 213 -2.098862 8 C s 15 1.359851 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 1.090374D-01
# MO Center= -1.9D+00, -7.5D-01, -3.7D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.549208 5 C s 14 8.395977 1 C s
# 72 -5.621826 3 C s 73 -4.599416 3 C px
# 131 -3.944063 5 C px 343 -3.176630 14 H s
# 323 -2.939075 12 H s 333 -2.813848 13 H s
# 219 2.297680 8 C py 43 -2.144609 2 O s
#
# Vector 61 Occ=0.000000D+00 E= 1.104342D-01
# MO Center= 5.2D-01, 4.2D-01, 7.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -10.638905 5 C s 72 10.498005 3 C s
# 131 4.122992 5 C px 133 -2.673013 5 C pz
# 343 -2.516985 14 H s 219 -2.348145 8 C py
# 323 2.232771 12 H s 73 1.739206 3 C px
# 17 1.606312 1 C pz 188 1.597851 7 F s
#
# Vector 62 Occ=0.000000D+00 E= 1.139023D-01
# MO Center= -1.6D+00, -2.2D-01, -3.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.927201 1 C s 217 -4.825921 8 C s
# 343 -2.940500 14 H s 131 2.045763 5 C px
# 43 -1.993521 2 O s 333 -1.985114 13 H s
# 16 1.874142 1 C py 133 -1.814744 5 C pz
# 304 1.612456 11 O s 68 1.567130 3 C s
#
# Vector 63 Occ=0.000000D+00 E= 1.221838D-01
# MO Center= 1.0D-01, 1.8D-01, -6.0D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 28.658267 5 C s 217 -15.252310 8 C s
# 72 -13.696164 3 C s 133 5.984550 5 C pz
# 219 -3.548692 8 C py 14 3.237549 1 C s
# 220 2.847898 8 C pz 132 -2.790226 5 C py
# 188 -2.163514 7 F s 218 2.064635 8 C px
#
# Vector 64 Occ=0.000000D+00 E= 1.290897D-01
# MO Center= -2.2D+00, -4.1D-01, -1.1D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.696806 5 C s 217 -7.856600 8 C s
# 323 -6.777748 12 H s 72 -6.376995 3 C s
# 16 -3.989610 1 C py 17 -3.833536 1 C pz
# 74 3.010361 3 C py 343 3.000774 14 H s
# 75 2.857962 3 C pz 333 2.742554 13 H s
#
# Vector 65 Occ=0.000000D+00 E= 1.388259D-01
# MO Center= -1.5D+00, -8.8D-01, -4.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 25.898741 5 C s 217 -19.894803 8 C s
# 14 -5.188516 1 C s 218 3.987866 8 C px
# 133 3.803644 5 C pz 74 -3.310125 3 C py
# 16 -2.982330 1 C py 73 -2.846104 3 C px
# 15 -2.796610 1 C px 323 -2.599779 12 H s
#
# Vector 66 Occ=0.000000D+00 E= 1.391975D-01
# MO Center= -1.0D+00, 5.3D-02, -4.8D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.404670 3 C s 131 8.622922 5 C px
# 217 -6.190432 8 C s 75 -3.896772 3 C pz
# 333 -3.695928 13 H s 343 3.025282 14 H s
# 132 -2.791616 5 C py 133 2.481625 5 C pz
# 74 2.188837 3 C py 218 -1.843974 8 C px
#
# Vector 67 Occ=0.000000D+00 E= 1.516621D-01
# MO Center= -1.7D+00, -5.8D-01, -4.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.805454 3 C s 217 -20.043320 8 C s
# 73 15.435493 3 C px 130 -14.093311 5 C s
# 131 12.247959 5 C px 14 6.628717 1 C s
# 74 4.676312 3 C py 323 4.019283 12 H s
# 220 3.370408 8 C pz 218 3.344977 8 C px
#
# Vector 68 Occ=0.000000D+00 E= 1.600310D-01
# MO Center= -4.5D-01, 1.3D-01, -3.4D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -19.910493 8 C s 130 19.113762 5 C s
# 14 -9.213260 1 C s 72 8.000069 3 C s
# 132 -4.623279 5 C py 218 3.820186 8 C px
# 73 -3.474195 3 C px 16 -3.369010 1 C py
# 133 3.211924 5 C pz 333 2.916070 13 H s
#
# Vector 69 Occ=0.000000D+00 E= 1.684066D-01
# MO Center= -1.1D+00, -6.2D-01, 3.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.682109 3 C s 217 -17.316938 8 C s
# 73 7.356759 3 C px 131 6.280821 5 C px
# 218 4.230655 8 C px 219 -3.017406 8 C py
# 220 2.879361 8 C pz 343 2.633688 14 H s
# 68 2.471288 3 C s 333 -2.313110 13 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.699428D-01
# MO Center= -4.8D-01, -3.0D-01, 3.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 26.570691 5 C s 72 -20.737040 3 C s
# 73 -11.778178 3 C px 14 -7.325067 1 C s
# 131 -7.295257 5 C px 74 -4.584617 3 C py
# 217 3.472636 8 C s 133 3.407096 5 C pz
# 343 2.337738 14 H s 352 -1.738578 15 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.790640D-01
# MO Center= -7.5D-01, -2.5D-01, -7.4D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.889598 3 C s 217 -13.719091 8 C s
# 131 12.074054 5 C px 130 -10.002184 5 C s
# 73 9.086123 3 C px 75 -5.001933 3 C pz
# 219 -4.526782 8 C py 133 3.250269 5 C pz
# 220 3.224039 8 C pz 43 -2.710466 2 O s
#
# Vector 72 Occ=0.000000D+00 E= 1.825407D-01
# MO Center= -1.1D+00, -3.5D-01, 1.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 55.172569 5 C s 73 -22.099714 3 C px
# 72 -20.867323 3 C s 217 -16.367533 8 C s
# 14 -13.071082 1 C s 133 7.429087 5 C pz
# 74 -6.952120 3 C py 16 -4.153015 1 C py
# 15 -4.100364 1 C px 131 -4.097708 5 C px
#
# Vector 73 Occ=0.000000D+00 E= 1.984833D-01
# MO Center= 9.8D-02, -6.7D-01, 2.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.538242 3 C s 130 -5.508814 5 C s
# 14 -5.055307 1 C s 213 -3.773448 8 C s
# 74 -2.718955 3 C py 43 -2.280038 2 O s
# 306 2.120465 11 O py 126 1.979839 5 C s
# 132 1.789208 5 C py 75 -1.749301 3 C pz
#
# Vector 74 Occ=0.000000D+00 E= 2.093877D-01
# MO Center= 2.4D-01, 7.6D-02, 1.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.913940 8 C s 72 -8.322977 3 C s
# 131 -3.969511 5 C px 213 -3.640398 8 C s
# 218 -2.497088 8 C px 219 2.251667 8 C py
# 126 2.194907 5 C s 220 -2.127533 8 C pz
# 68 -1.961995 3 C s 73 -1.448245 3 C px
#
# Vector 75 Occ=0.000000D+00 E= 2.120876D-01
# MO Center= -7.9D-01, -1.4D-01, -1.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.811725 3 C s 217 -10.609636 8 C s
# 73 10.044956 3 C px 68 -6.487916 3 C s
# 130 -6.072685 5 C s 10 -4.130672 1 C s
# 131 3.982457 5 C px 132 -3.213072 5 C py
# 74 2.971525 3 C py 218 2.943317 8 C px
#
# Vector 76 Occ=0.000000D+00 E= 2.277691D-01
# MO Center= -6.2D-01, -2.8D-01, 2.0D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.160452 8 C s 130 -10.045420 5 C s
# 72 3.288144 3 C s 14 2.886170 1 C s
# 101 -2.662207 4 O s 10 2.564605 1 C s
# 131 -2.512831 5 C px 220 -2.519781 8 C pz
# 126 2.255030 5 C s 343 -2.244129 14 H s
#
# Vector 77 Occ=0.000000D+00 E= 2.353519D-01
# MO Center= 7.5D-01, 1.2D-01, 1.7D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 53.220203 5 C s 72 -33.239122 3 C s
# 217 -15.247316 8 C s 73 -12.169354 3 C px
# 131 -7.413619 5 C px 133 6.906842 5 C pz
# 14 -3.969784 1 C s 132 -3.682096 5 C py
# 68 -2.989015 3 C s 218 2.665109 8 C px
#
# Vector 78 Occ=0.000000D+00 E= 2.418051D-01
# MO Center= -3.8D-01, -5.1D-01, 5.4D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.013283 3 C s 14 -12.110427 1 C s
# 217 -7.246966 8 C s 10 -3.058188 1 C s
# 213 2.956729 8 C s 131 2.939662 5 C px
# 332 2.560013 13 H s 74 -2.259168 3 C py
# 15 -2.154597 1 C px 43 -2.043687 2 O s
#
# Vector 79 Occ=0.000000D+00 E= 2.468048D-01
# MO Center= -6.2D-01, -2.6D-03, -3.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.802741 8 C s 130 -8.422974 5 C s
# 14 -5.368113 1 C s 131 -5.338369 5 C px
# 72 -4.916516 3 C s 133 -3.972102 5 C pz
# 219 3.989480 8 C py 220 -3.084631 8 C pz
# 73 -2.808261 3 C px 75 2.694950 3 C pz
#
# Vector 80 Occ=0.000000D+00 E= 2.622130D-01
# MO Center= 5.1D-01, 5.0D-01, -6.3D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.624735 5 C s 126 7.989254 5 C s
# 72 -7.375110 3 C s 73 -6.414731 3 C px
# 14 -5.171026 1 C s 217 5.079375 8 C s
# 188 -3.174096 7 F s 159 -2.821605 6 F s
# 131 -2.715431 5 C px 16 -2.455352 1 C py
#
# Vector 81 Occ=0.000000D+00 E= 2.744130D-01
# MO Center= -5.5D-01, -9.7D-02, -4.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.915241 8 C s 14 -10.218705 1 C s
# 72 -10.069163 3 C s 73 -5.633749 3 C px
# 131 -5.591138 5 C px 68 5.033693 3 C s
# 10 -4.224387 1 C s 126 -3.459231 5 C s
# 213 -2.855236 8 C s 218 -2.400967 8 C px
#
# Vector 82 Occ=0.000000D+00 E= 2.793844D-01
# MO Center= -1.4D-01, -5.9D-01, 2.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.513358 5 C s 14 -12.571353 1 C s
# 213 6.658794 8 C s 72 -5.888729 3 C s
# 217 -5.843350 8 C s 10 -4.900271 1 C s
# 73 -4.379937 3 C px 133 3.876682 5 C pz
# 43 3.605109 2 O s 74 -3.407610 3 C py
#
# Vector 83 Occ=0.000000D+00 E= 2.814292D-01
# MO Center= 1.4D-02, -4.8D-03, -5.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.933488 5 C s 72 -9.777220 3 C s
# 217 -9.792572 8 C s 43 -5.599785 2 O s
# 126 -4.475245 5 C s 133 4.492376 5 C pz
# 10 3.898937 1 C s 213 3.835355 8 C s
# 73 -3.599671 3 C px 131 -3.141598 5 C px
#
# Vector 84 Occ=0.000000D+00 E= 2.863391D-01
# MO Center= 9.0D-01, 9.0D-03, 6.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 26.451321 3 C s 130 -21.472981 5 C s
# 73 9.834087 3 C px 131 9.031211 5 C px
# 217 -6.101996 8 C s 43 -3.817838 2 O s
# 126 3.763071 5 C s 213 -3.490677 8 C s
# 75 -2.732560 3 C pz 352 -2.336328 15 H s
#
# Vector 85 Occ=0.000000D+00 E= 2.946230D-01
# MO Center= -2.6D-01, 1.9D-03, 6.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 31.528605 5 C s 72 -26.245651 3 C s
# 73 -14.045694 3 C px 213 5.632204 8 C s
# 131 -4.915717 5 C px 304 -4.934497 11 O s
# 133 3.620126 5 C pz 101 3.253499 4 O s
# 219 -3.028795 8 C py 305 -2.317709 11 O px
#
# Vector 86 Occ=0.000000D+00 E= 3.012775D-01
# MO Center= -1.1D+00, 2.6D-01, 5.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.951292 3 C s 130 -11.793116 5 C s
# 73 10.539483 3 C px 217 -7.417604 8 C s
# 131 6.204822 5 C px 10 -4.230552 1 C s
# 75 -4.009709 3 C pz 14 -3.619038 1 C s
# 74 3.462713 3 C py 101 -3.388095 4 O s
#
# Vector 87 Occ=0.000000D+00 E= 3.091032D-01
# MO Center= -9.6D-01, 5.9D-01, 3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.133080 3 C s 217 -11.935925 8 C s
# 101 -5.916540 4 O s 213 -4.304765 8 C s
# 131 3.293106 5 C px 130 2.994102 5 C s
# 246 2.898645 9 F s 304 2.772147 11 O s
# 218 2.628301 8 C px 132 -2.034377 5 C py
#
# Vector 88 Occ=0.000000D+00 E= 3.173069D-01
# MO Center= -9.4D-01, 1.5D-01, -1.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 23.954306 3 C s 14 -10.651648 1 C s
# 217 -8.107207 8 C s 43 -6.040873 2 O s
# 75 -5.724867 3 C pz 131 5.585748 5 C px
# 74 -4.015456 3 C py 68 3.667724 3 C s
# 130 -3.433849 5 C s 133 3.435862 5 C pz
#
# Vector 89 Occ=0.000000D+00 E= 3.209072D-01
# MO Center= 1.1D+00, -2.3D-01, 2.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.371195 3 C s 130 -6.111760 5 C s
# 304 -5.807465 11 O s 73 4.352846 3 C px
# 220 -2.774268 8 C pz 217 2.350031 8 C s
# 68 -2.058823 3 C s 14 1.830080 1 C s
# 352 1.790756 15 H s 44 -1.243026 2 O px
#
# Vector 90 Occ=0.000000D+00 E= 3.324646D-01
# MO Center= 1.5D-01, -3.0D-01, -1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.929691 5 C s 72 -6.378670 3 C s
# 101 -3.596229 4 O s 73 -3.531152 3 C px
# 132 -2.822266 5 C py 246 -2.362147 9 F s
# 217 -2.305071 8 C s 10 -2.159410 1 C s
# 213 2.051642 8 C s 333 -2.050503 13 H s
#
# Vector 91 Occ=0.000000D+00 E= 3.335461D-01
# MO Center= 1.3D-01, 3.3D-02, -4.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.315594 5 C s 72 -14.116686 3 C s
# 14 6.341295 1 C s 73 -5.123181 3 C px
# 131 -5.135245 5 C px 132 -3.517257 5 C py
# 332 -2.222761 13 H s 305 1.954053 11 O px
# 43 -1.927144 2 O s 220 1.932658 8 C pz
#
# Vector 92 Occ=0.000000D+00 E= 3.397315D-01
# MO Center= 2.0D+00, -2.3D-01, 6.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 8.585481 11 O s 130 6.170619 5 C s
# 217 -5.800611 8 C s 213 -4.595375 8 C s
# 218 4.547279 8 C px 352 -2.763729 15 H s
# 43 -2.478975 2 O s 219 2.361079 8 C py
# 73 -2.263456 3 C px 246 -2.148744 9 F s
#
# Vector 93 Occ=0.000000D+00 E= 3.498658D-01
# MO Center= -2.4D-01, 1.4D-02, -6.9D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.553263 8 C s 130 -6.320601 5 C s
# 73 -5.120322 3 C px 133 -4.278062 5 C pz
# 72 -3.744832 3 C s 132 3.560366 5 C py
# 74 -3.139714 3 C py 304 -2.854758 11 O s
# 126 -2.578641 5 C s 213 2.300822 8 C s
#
# Vector 94 Occ=0.000000D+00 E= 3.547264D-01
# MO Center= 6.1D-01, 5.7D-01, -1.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.252174 3 C s 217 -8.954192 8 C s
# 73 4.598840 3 C px 43 -4.423221 2 O s
# 131 4.238631 5 C px 75 -3.757759 3 C pz
# 132 -3.186138 5 C py 126 2.394644 5 C s
# 275 -2.325389 10 F s 133 2.200548 5 C pz
#
# Vector 95 Occ=0.000000D+00 E= 3.596336D-01
# MO Center= -2.4D-01, 2.7D-01, -5.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.683725 5 C s 217 -8.941750 8 C s
# 73 -4.925055 3 C px 43 -4.321140 2 O s
# 133 4.229693 5 C pz 131 3.506060 5 C px
# 44 3.423427 2 O px 10 3.171343 1 C s
# 213 2.403581 8 C s 352 -2.306188 15 H s
#
# Vector 96 Occ=0.000000D+00 E= 3.661826D-01
# MO Center= 7.1D-01, 1.7D-01, 5.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.787326 3 C s 304 -6.172886 11 O s
# 126 -4.972679 5 C s 131 4.762107 5 C px
# 73 3.857005 3 C px 68 3.312125 3 C s
# 44 -2.837198 2 O px 246 -2.643640 9 F s
# 275 -2.477783 10 F s 132 -2.349445 5 C py
#
# Vector 97 Occ=0.000000D+00 E= 3.700391D-01
# MO Center= -5.1D-02, 6.4D-01, 3.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.019773 5 C s 217 -11.348486 8 C s
# 73 -10.525210 3 C px 14 -8.636580 1 C s
# 74 -5.438142 3 C py 304 3.483675 11 O s
# 132 -2.919309 5 C py 219 2.865665 8 C py
# 15 -2.576188 1 C px 43 -2.490303 2 O s
#
# Vector 98 Occ=0.000000D+00 E= 3.837207D-01
# MO Center= 5.7D-01, -3.8D-02, -2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 27.963849 8 C s 130 -11.468588 5 C s
# 304 -11.471559 11 O s 131 -7.978113 5 C px
# 132 7.783501 5 C py 74 -7.196160 3 C py
# 73 -6.986572 3 C px 72 -6.830366 3 C s
# 352 5.580558 15 H s 220 -5.408678 8 C pz
#
# Vector 99 Occ=0.000000D+00 E= 3.882266D-01
# MO Center= 4.9D-01, 4.5D-01, -4.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 24.965259 5 C s 217 -14.924535 8 C s
# 133 6.277881 5 C pz 72 -6.074010 3 C s
# 73 -6.048960 3 C px 126 -5.594618 5 C s
# 304 4.305088 11 O s 219 -4.107086 8 C py
# 131 3.470445 5 C px 213 3.414821 8 C s
#
# Vector 100 Occ=0.000000D+00 E= 4.060681D-01
# MO Center= 2.8D-01, 5.6D-01, -3.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 50.587755 5 C s 217 -28.569687 8 C s
# 72 -13.480111 3 C s 218 6.401227 8 C px
# 131 -6.119086 5 C px 73 -5.711157 3 C px
# 133 5.329402 5 C pz 43 -4.545031 2 O s
# 74 -4.458423 3 C py 188 -3.776989 7 F s
#
# Vector 101 Occ=0.000000D+00 E= 4.139151D-01
# MO Center= -2.2D+00, -1.1D+00, -3.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.520894 5 C s 217 -7.544628 8 C s
# 304 4.179653 11 O s 73 -2.927315 3 C px
# 43 -2.590719 2 O s 159 -2.098747 6 F s
# 72 -2.043373 3 C s 342 -2.027928 14 H s
# 352 -1.939899 15 H s 133 1.871327 5 C pz
#
# Vector 102 Occ=0.000000D+00 E= 4.216746D-01
# MO Center= 5.7D-01, 3.6D-01, -5.7D-03, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 32.023121 3 C s 130 -19.542436 5 C s
# 217 -11.947868 8 C s 131 9.079353 5 C px
# 73 7.554968 3 C px 304 6.513937 11 O s
# 43 -4.975826 2 O s 14 -3.128786 1 C s
# 75 -3.118045 3 C pz 219 -3.065305 8 C py
#
# Vector 103 Occ=0.000000D+00 E= 4.319965D-01
# MO Center= 3.1D-01, 3.9D-01, 4.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.759922 5 C s 126 6.756789 5 C s
# 217 -4.796146 8 C s 72 -2.829734 3 C s
# 188 -2.811173 7 F s 213 -2.707304 8 C s
# 246 -2.499330 9 F s 43 -2.437448 2 O s
# 275 2.060819 10 F s 133 2.030517 5 C pz
#
# Vector 104 Occ=0.000000D+00 E= 4.368202D-01
# MO Center= -6.5D-02, 1.1D-01, 3.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 31.561102 3 C s 217 -17.969537 8 C s
# 130 -14.770804 5 C s 73 13.520636 3 C px
# 131 10.857393 5 C px 275 6.049370 10 F s
# 68 5.643248 3 C s 43 -4.936741 2 O s
# 304 -4.170147 11 O s 352 4.097579 15 H s
#
# Vector 105 Occ=0.000000D+00 E= 4.546832D-01
# MO Center= -7.2D-02, -4.6D-01, -9.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.663793 5 C s 72 -13.603413 3 C s
# 217 -6.356741 8 C s 352 -5.801959 15 H s
# 44 5.338825 2 O px 126 5.198065 5 C s
# 305 4.501378 11 O px 304 4.458207 11 O s
# 73 -4.298296 3 C px 131 -4.286815 5 C px
#
# Vector 106 Occ=0.000000D+00 E= 4.585749D-01
# MO Center= -5.7D-01, 3.0D-01, -3.1D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.943300 3 C s 130 -15.061492 5 C s
# 101 -6.534691 4 O s 73 5.555786 3 C px
# 159 -5.512312 6 F s 188 5.507008 7 F s
# 68 5.035023 3 C s 10 4.537005 1 C s
# 131 3.235595 5 C px 43 -3.077144 2 O s
#
# Vector 107 Occ=0.000000D+00 E= 4.682462D-01
# MO Center= 7.8D-01, 3.7D-01, -2.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 48.844874 5 C s 72 -30.641177 3 C s
# 73 -16.548852 3 C px 217 -7.634031 8 C s
# 133 6.387285 5 C pz 14 -5.972266 1 C s
# 126 5.785043 5 C s 131 -5.788111 5 C px
# 213 -5.723900 8 C s 246 4.781892 9 F s
#
# Vector 108 Occ=0.000000D+00 E= 4.837189D-01
# MO Center= -5.7D-02, -9.7D-01, 4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.906646 5 C s 352 -6.793290 15 H s
# 68 -5.427276 3 C s 73 4.681360 3 C px
# 217 -4.569675 8 C s 101 3.311766 4 O s
# 43 2.944257 2 O s 215 -2.781843 8 C py
# 127 2.642490 5 C px 304 2.620893 11 O s
#
# Vector 109 Occ=0.000000D+00 E= 4.902561D-01
# MO Center= -1.3D+00, -2.7D-01, 1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.293091 5 C s 217 -8.145177 8 C s
# 73 -7.977021 3 C px 126 5.541397 5 C s
# 213 -5.510747 8 C s 101 -4.913181 4 O s
# 14 -3.503978 1 C s 275 3.255185 10 F s
# 10 3.027846 1 C s 322 -2.981653 12 H s
#
# Vector 110 Occ=0.000000D+00 E= 5.079952D-01
# MO Center= -3.8D-01, -4.9D-01, 3.4D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.584235 3 C s 130 6.881759 5 C s
# 213 5.354468 8 C s 43 -4.976870 2 O s
# 217 -4.340635 8 C s 219 -3.101619 8 C py
# 101 -3.024121 4 O s 352 -2.819964 15 H s
# 72 2.305329 3 C s 131 2.299439 5 C px
#
# Vector 111 Occ=0.000000D+00 E= 5.177863D-01
# MO Center= -2.1D+00, -2.5D-01, 2.2D-02, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 23.294858 5 C s 72 -15.537811 3 C s
# 73 -11.753491 3 C px 14 -9.523240 1 C s
# 68 8.099767 3 C s 126 -5.295667 5 C s
# 131 -5.157492 5 C px 74 -4.622498 3 C py
# 16 -3.360185 1 C py 213 3.233276 8 C s
#
# Vector 112 Occ=0.000000D+00 E= 5.285191D-01
# MO Center= -2.7D+00, -1.1D+00, -1.1D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.210343 1 C s 130 7.879644 5 C s
# 217 -6.119529 8 C s 126 3.833217 5 C s
# 6 -3.373434 1 C s 14 -3.123418 1 C s
# 39 2.570938 2 O s 43 -2.347109 2 O s
# 24 -2.206734 1 C dxx 342 -2.211292 14 H s
#
# Vector 113 Occ=0.000000D+00 E= 5.318337D-01
# MO Center= -2.4D+00, -3.7D-01, -4.3D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.848042 5 C s 72 -7.409749 3 C s
# 73 -6.720366 3 C px 10 -6.580670 1 C s
# 68 6.263582 3 C s 14 -5.581940 1 C s
# 217 -3.658896 8 C s 213 3.216152 8 C s
# 352 -3.053468 15 H s 332 2.920677 13 H s
#
# Vector 114 Occ=0.000000D+00 E= 5.519669D-01
# MO Center= -2.1D+00, -6.7D-01, 1.1D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.989635 5 C s 10 -10.828713 1 C s
# 14 -7.749401 1 C s 72 -5.876727 3 C s
# 217 -4.199399 8 C s 213 4.160382 8 C s
# 342 4.169895 14 H s 6 3.045576 1 C s
# 44 -2.978303 2 O px 332 2.686081 13 H s
#
# Vector 115 Occ=0.000000D+00 E= 5.640475D-01
# MO Center= -5.7D-01, -5.2D-01, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.488537 1 C s 126 -7.768291 5 C s
# 14 4.862659 1 C s 217 -4.022092 8 C s
# 213 -3.948755 8 C s 43 -3.360325 2 O s
# 6 -2.348978 1 C s 342 -2.359873 14 H s
# 131 2.277530 5 C px 214 -2.103541 8 C px
#
# Vector 116 Occ=0.000000D+00 E= 5.809608D-01
# MO Center= -2.7D-01, -7.1D-01, 3.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.310257 5 C s 217 -15.028060 8 C s
# 68 -10.113832 3 C s 213 -8.319620 8 C s
# 10 -6.247209 1 C s 14 -5.526160 1 C s
# 43 4.297866 2 O s 133 3.531622 5 C pz
# 127 -3.488815 5 C px 275 3.360420 10 F s
#
# Vector 117 Occ=0.000000D+00 E= 5.921783D-01
# MO Center= -1.5D+00, -5.1D-01, -1.4D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.831090 1 C s 10 6.540741 1 C s
# 213 -5.824495 8 C s 217 -5.760296 8 C s
# 130 5.629494 5 C s 332 -3.417332 13 H s
# 352 -3.338814 15 H s 126 3.070338 5 C s
# 304 2.963666 11 O s 305 2.570608 11 O px
#
# Vector 118 Occ=0.000000D+00 E= 5.966623D-01
# MO Center= -1.4D+00, -3.9D-01, -2.2D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.651035 3 C s 14 -11.301556 1 C s
# 10 -10.382477 1 C s 130 -6.828916 5 C s
# 73 5.367805 3 C px 217 -5.133775 8 C s
# 131 4.809019 5 C px 44 -4.420988 2 O px
# 43 3.311668 2 O s 342 3.041251 14 H s
#
# Vector 119 Occ=0.000000D+00 E= 6.299843D-01
# MO Center= -9.9D-01, -3.4D-01, -1.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.156133 5 C s 213 -13.112006 8 C s
# 72 -10.539145 3 C s 68 -5.675825 3 C s
# 10 5.107792 1 C s 69 4.952351 3 C px
# 127 4.727936 5 C px 217 -4.513964 8 C s
# 159 -3.401585 6 F s 73 -3.232131 3 C px
#
# Vector 120 Occ=0.000000D+00 E= 6.582680D-01
# MO Center= 2.8D-01, -5.5D-01, -3.3D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.476055 5 C s 217 -8.269750 8 C s
# 68 -5.798829 3 C s 126 5.358105 5 C s
# 72 -4.948976 3 C s 213 4.474355 8 C s
# 128 -3.438940 5 C py 73 -3.285343 3 C px
# 127 -3.277325 5 C px 133 3.075470 5 C pz
#
# Vector 121 Occ=0.000000D+00 E= 6.605131D-01
# MO Center= 6.0D-04, 2.4D-01, 8.5D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 16.947580 3 C s 126 -13.370995 5 C s
# 213 12.716619 8 C s 14 -4.461713 1 C s
# 217 4.165084 8 C s 72 4.066892 3 C s
# 130 -3.969186 5 C s 73 -3.878442 3 C px
# 127 3.783351 5 C px 129 -3.466931 5 C pz
#
# Vector 122 Occ=0.000000D+00 E= 6.712535D-01
# MO Center= -7.3D-02, 3.4D-01, -3.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.213902 5 C s 72 14.920595 3 C s
# 213 -11.340584 8 C s 130 -10.266836 5 C s
# 68 8.252521 3 C s 101 -6.491439 4 O s
# 122 -6.094775 5 C s 159 -5.473637 6 F s
# 73 5.393702 3 C px 188 -3.832265 7 F s
#
# Vector 123 Occ=0.000000D+00 E= 6.740449D-01
# MO Center= 2.9D-01, 6.1D-01, -1.6D-02, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 23.192466 8 C s 130 22.486803 5 C s
# 72 -19.275089 3 C s 68 -19.043089 3 C s
# 126 14.169370 5 C s 73 -6.952955 3 C px
# 101 6.333856 4 O s 209 -6.128983 8 C s
# 188 -5.959060 7 F s 246 -5.319168 9 F s
#
# Vector 124 Occ=0.000000D+00 E= 6.890521D-01
# MO Center= -2.2D-01, -6.5D-03, -5.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 24.900248 5 C s 213 -24.055212 8 C s
# 130 -10.375288 5 C s 72 8.923895 3 C s
# 304 6.777339 11 O s 122 -6.061075 5 C s
# 209 6.075350 8 C s 43 -5.056345 2 O s
# 188 -4.447683 7 F s 70 -3.910931 3 C py
#
# Vector 125 Occ=0.000000D+00 E= 7.067900D-01
# MO Center= -1.9D-01, -1.0D-02, -1.3D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.742537 5 C s 213 -8.802709 8 C s
# 68 8.145284 3 C s 10 -5.801204 1 C s
# 72 -5.425732 3 C s 44 -4.959026 2 O px
# 304 4.896220 11 O s 73 -4.684481 3 C px
# 217 -4.679913 8 C s 159 4.105144 6 F s
#
# Vector 126 Occ=0.000000D+00 E= 7.275722D-01
# MO Center= 4.4D-02, -7.2D-02, 1.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 11.381206 8 C s 68 -9.131206 3 C s
# 130 8.603702 5 C s 10 7.896756 1 C s
# 275 -6.537589 10 F s 217 -5.668274 8 C s
# 215 4.553286 8 C py 127 -4.285473 5 C px
# 216 4.239250 8 C pz 126 4.206727 5 C s
#
# Vector 127 Occ=0.000000D+00 E= 7.510235D-01
# MO Center= -6.4D-01, -3.4D-01, -4.8D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.425520 5 C s 130 -16.920214 5 C s
# 10 -9.934492 1 C s 213 -9.392524 8 C s
# 68 -8.224081 3 C s 217 7.702547 8 C s
# 43 6.301035 2 O s 72 4.461565 3 C s
# 246 4.460303 9 F s 122 -4.320951 5 C s
#
# Vector 128 Occ=0.000000D+00 E= 7.570034D-01
# MO Center= -1.6D+00, -7.1D-01, 9.2D-03, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -16.009099 2 O s 10 15.456493 1 C s
# 68 10.170794 3 C s 72 8.236481 3 C s
# 71 -5.767242 3 C pz 130 -5.176387 5 C s
# 70 -4.984499 3 C py 97 4.943396 4 O s
# 126 -4.805393 5 C s 11 4.534572 1 C px
#
# Vector 129 Occ=0.000000D+00 E= 7.937423D-01
# MO Center= 1.5D-01, -2.9D-01, 2.4D-02, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.946518 3 C s 246 4.713348 9 F s
# 217 -4.313400 8 C s 130 -3.955509 5 C s
# 10 -3.553658 1 C s 44 -3.407942 2 O px
# 214 -3.239838 8 C px 213 -3.147944 8 C s
# 73 3.057550 3 C px 131 2.894368 5 C px
#
# Vector 130 Occ=0.000000D+00 E= 7.989523D-01
# MO Center= -7.5D-02, -1.1D+00, 1.8D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.931219 3 C s 130 -13.814857 5 C s
# 10 11.857381 1 C s 44 5.742318 2 O px
# 43 -5.686854 2 O s 73 3.838066 3 C px
# 6 -3.558879 1 C s 131 3.570926 5 C px
# 126 -3.214613 5 C s 11 2.509077 1 C px
#
# Vector 131 Occ=0.000000D+00 E= 8.245056D-01
# MO Center= -7.5D-01, -4.0D-01, -1.2D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.084818 5 C s 159 -6.075148 6 F s
# 69 -5.660603 3 C px 68 -4.437064 3 C s
# 130 4.331180 5 C s 71 3.759851 3 C pz
# 10 3.601659 1 C s 213 -3.496522 8 C s
# 44 3.401484 2 O px 101 -3.413452 4 O s
#
# Vector 132 Occ=0.000000D+00 E= 8.362395D-01
# MO Center= -3.0D+00, -9.4D-01, -2.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.011921 1 C s 213 1.969731 8 C s
# 69 -1.760124 3 C px 217 -1.678265 8 C s
# 127 -1.548670 5 C px 68 -1.416773 3 C s
# 44 1.295927 2 O px 214 -1.117791 8 C px
# 246 1.075597 9 F s 70 -1.062011 3 C py
#
# Vector 133 Occ=0.000000D+00 E= 8.535101D-01
# MO Center= -9.8D-01, -3.0D-01, -3.8D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.031262 5 C s 130 -10.449663 5 C s
# 68 -6.708004 3 C s 69 -5.767342 3 C px
# 14 5.505220 1 C s 217 4.982413 8 C s
# 70 -4.665676 3 C py 128 4.448580 5 C py
# 129 4.305645 5 C pz 246 3.337300 9 F s
#
# Vector 134 Occ=0.000000D+00 E= 9.004778D-01
# MO Center= -5.0D-01, 7.9D-02, 5.8D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.139224 2 O s 126 3.750843 5 C s
# 70 3.242316 3 C py 72 -3.181211 3 C s
# 304 -3.098607 11 O s 97 -2.873080 4 O s
# 68 -2.305333 3 C s 188 -2.056301 7 F s
# 10 -1.937172 1 C s 71 1.932249 3 C pz
#
# Vector 135 Occ=0.000000D+00 E= 9.095512D-01
# MO Center= 8.9D-01, -9.6D-01, 3.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 13.136925 8 C s 126 11.274072 5 C s
# 130 -7.615403 5 C s 304 -7.396610 11 O s
# 213 4.406497 8 C s 215 -4.080854 8 C py
# 352 3.396104 15 H s 159 -3.377934 6 F s
# 132 3.210381 5 C py 72 -2.885063 3 C s
#
# Vector 136 Occ=0.000000D+00 E= 9.394115D-01
# MO Center= -1.2D+00, -5.5D-01, -1.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.220162 5 C s 68 -5.647410 3 C s
# 217 4.867298 8 C s 69 -4.392240 3 C px
# 10 4.293309 1 C s 213 -4.108336 8 C s
# 72 -3.560097 3 C s 97 -3.265013 4 O s
# 246 3.149191 9 F s 73 -2.601154 3 C px
#
# Vector 137 Occ=0.000000D+00 E= 9.737036D-01
# MO Center= -9.3D-01, -5.0D-01, -3.7D-04, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.635545 3 C s 304 -3.520780 11 O s
# 213 3.338931 8 C s 127 -2.894217 5 C px
# 39 2.661119 2 O s 101 -2.206385 4 O s
# 71 1.857942 3 C pz 215 -1.775595 8 C py
# 97 1.457643 4 O s 219 -1.290826 8 C py
#
# Vector 138 Occ=0.000000D+00 E= 1.013213D+00
# MO Center= -6.5D-01, -7.8D-01, -4.5D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 7.474706 8 C s 130 -6.580126 5 C s
# 300 -3.521889 11 O s 215 -3.371825 8 C py
# 126 -2.888338 5 C s 304 -2.393603 11 O s
# 72 -1.828557 3 C s 218 -1.781110 8 C px
# 43 1.606264 2 O s 39 -1.563560 2 O s
#
# Vector 139 Occ=0.000000D+00 E= 1.024863D+00
# MO Center= -2.0D+00, -8.6D-01, -1.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.008669 3 C s 126 -4.371516 5 C s
# 127 2.616815 5 C px 304 1.977338 11 O s
# 130 -1.900667 5 C s 131 1.801945 5 C px
# 13 -1.666277 1 C pz 97 -1.667315 4 O s
# 69 1.483870 3 C px 75 -1.307765 3 C pz
#
# Vector 140 Occ=0.000000D+00 E= 1.040511D+00
# MO Center= -8.3D-01, -6.7D-01, -7.5D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.352957 2 O s 126 -4.141183 5 C s
# 214 -2.749540 8 C px 127 2.655482 5 C px
# 304 -2.553727 11 O s 69 2.513140 3 C px
# 73 -2.436503 3 C px 39 -2.269158 2 O s
# 72 -2.141138 3 C s 217 2.086199 8 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.054503D+00
# MO Center= -9.2D-01, -6.6D-01, 6.3D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.649022 3 C s 72 6.263486 3 C s
# 130 -5.996142 5 C s 126 -5.636895 5 C s
# 304 -4.216078 11 O s 73 3.573693 3 C px
# 275 2.648316 10 F s 300 2.646915 11 O s
# 43 -2.440233 2 O s 39 -1.932097 2 O s
#
# Vector 142 Occ=0.000000D+00 E= 1.065614D+00
# MO Center= -1.6D+00, -5.1D-01, 1.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.021072 3 C s 130 -9.348112 5 C s
# 73 5.097812 3 C px 126 4.341475 5 C s
# 43 -3.452045 2 O s 131 3.275109 5 C px
# 97 3.139168 4 O s 101 3.086732 4 O s
# 217 -2.879665 8 C s 70 -2.505227 3 C py
#
# Vector 143 Occ=0.000000D+00 E= 1.073425D+00
# MO Center= -6.7D-01, -5.6D-01, 1.9D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 304 -5.108035 11 O s 217 4.928210 8 C s
# 300 3.149274 11 O s 97 2.882938 4 O s
# 10 -2.781834 1 C s 101 2.686263 4 O s
# 68 -2.573525 3 C s 14 -2.400350 1 C s
# 74 -1.882056 3 C py 128 -1.874974 5 C py
#
# Vector 144 Occ=0.000000D+00 E= 1.084882D+00
# MO Center= -9.5D-01, -4.1D-01, 2.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 3.635339 4 O s 39 3.517424 2 O s
# 304 3.525939 11 O s 128 -2.689714 5 C py
# 217 -2.696611 8 C s 97 -2.459498 4 O s
# 43 -2.362991 2 O s 300 -2.302359 11 O s
# 72 2.042359 3 C s 213 1.959850 8 C s
#
# Vector 145 Occ=0.000000D+00 E= 1.091476D+00
# MO Center= -6.8D-01, -4.5D-01, 1.4D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.537297 3 C s 72 6.310734 3 C s
# 130 -6.018885 5 C s 101 -4.357010 4 O s
# 304 3.727231 11 O s 10 3.266213 1 C s
# 39 -2.483817 2 O s 73 2.308474 3 C px
# 217 -2.202133 8 C s 213 -2.175314 8 C s
#
# Vector 146 Occ=0.000000D+00 E= 1.102226D+00
# MO Center= -3.1D-01, -5.9D-01, 9.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.978423 11 O s 130 -5.994754 5 C s
# 215 3.813769 8 C py 302 3.119012 11 O py
# 73 2.857448 3 C px 39 -2.817509 2 O s
# 213 -2.685398 8 C s 126 -2.563926 5 C s
# 68 2.299620 3 C s 217 2.267056 8 C s
#
# Vector 147 Occ=0.000000D+00 E= 1.118580D+00
# MO Center= -1.5D+00, 8.7D-01, 3.4D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.002257 8 C s 72 -7.246232 3 C s
# 131 -3.709136 5 C px 130 -3.288819 5 C s
# 300 3.260671 11 O s 213 -3.008328 8 C s
# 101 2.992781 4 O s 39 -2.597178 2 O s
# 73 -2.458977 3 C px 74 -2.333953 3 C py
#
# Vector 148 Occ=0.000000D+00 E= 1.127584D+00
# MO Center= -8.5D-01, 8.5D-02, 2.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.186433 3 C s 126 -6.345004 5 C s
# 217 -4.942701 8 C s 72 4.678885 3 C s
# 39 4.134876 2 O s 129 -3.691809 5 C pz
# 73 3.483955 3 C px 127 3.216331 5 C px
# 214 -2.886371 8 C px 69 2.789619 3 C px
#
# Vector 149 Occ=0.000000D+00 E= 1.153589D+00
# MO Center= -1.1D+00, -4.4D-01, -8.1D-03, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.890313 3 C s 126 -11.581707 5 C s
# 130 8.113801 5 C s 10 -4.319035 1 C s
# 73 -3.914911 3 C px 44 -3.673905 2 O px
# 69 3.656304 3 C px 39 3.460892 2 O s
# 14 -3.104490 1 C s 300 3.088229 11 O s
#
# Vector 150 Occ=0.000000D+00 E= 1.157222D+00
# MO Center= -6.0D-01, -1.5D-01, 1.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.723876 5 C s 72 -7.994986 3 C s
# 300 7.732618 11 O s 73 -7.309448 3 C px
# 213 -6.472066 8 C s 215 4.618273 8 C py
# 43 -3.237735 2 O s 128 -3.229277 5 C py
# 97 3.064230 4 O s 131 -2.971229 5 C px
#
# Vector 151 Occ=0.000000D+00 E= 1.172450D+00
# MO Center= -7.3D-01, -4.8D-01, -2.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.742799 3 C s 217 -11.038325 8 C s
# 39 6.523734 2 O s 73 5.725009 3 C px
# 131 5.055697 5 C px 101 -4.959490 4 O s
# 130 -4.476956 5 C s 10 -3.441532 1 C s
# 43 -3.439048 2 O s 127 -2.467844 5 C px
#
# Vector 152 Occ=0.000000D+00 E= 1.192281D+00
# MO Center= -4.8D-01, -8.5D-02, 4.1D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.038364 3 C s 130 -9.647708 5 C s
# 213 -9.007140 8 C s 68 -7.053893 3 C s
# 126 6.436103 5 C s 73 5.984425 3 C px
# 300 5.147638 11 O s 129 4.325418 5 C pz
# 131 3.994683 5 C px 10 3.964171 1 C s
#
# Vector 153 Occ=0.000000D+00 E= 1.219613D+00
# MO Center= -1.7D+00, -5.7D-01, -1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.647637 2 O s 43 5.144877 2 O s
# 10 -4.957830 1 C s 14 -4.694237 1 C s
# 11 -3.917476 1 C px 68 -3.434684 3 C s
# 217 -2.647328 8 C s 97 2.553054 4 O s
# 69 2.444085 3 C px 130 2.435616 5 C s
#
# Vector 154 Occ=0.000000D+00 E= 1.223882D+00
# MO Center= -5.5D-01, -2.2D-01, 1.8D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.176899 11 O s 126 -3.954477 5 C s
# 10 3.805724 1 C s 72 -3.735710 3 C s
# 215 3.102224 8 C py 97 -2.734609 4 O s
# 128 2.512801 5 C py 214 -2.395500 8 C px
# 39 -2.365263 2 O s 129 -1.927966 5 C pz
#
# Vector 155 Occ=0.000000D+00 E= 1.235374D+00
# MO Center= 1.4D-01, -1.8D-01, 4.4D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.707859 8 C s 72 -4.771791 3 C s
# 300 4.535460 11 O s 97 -4.469730 4 O s
# 304 -4.431386 11 O s 216 -3.610300 8 C pz
# 213 3.402894 8 C s 68 3.369469 3 C s
# 126 -2.917798 5 C s 70 2.590393 3 C py
#
# Vector 156 Occ=0.000000D+00 E= 1.258424D+00
# MO Center= -8.0D-01, -6.0D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.804476 5 C s 10 -9.202363 1 C s
# 213 -5.431932 8 C s 43 5.155740 2 O s
# 14 -4.819534 1 C s 39 4.226904 2 O s
# 11 -3.796492 1 C px 300 3.538585 11 O s
# 122 -3.123852 5 C s 127 -3.011795 5 C px
#
# Vector 157 Occ=0.000000D+00 E= 1.275128D+00
# MO Center= -3.5D-01, -2.2D-01, -5.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.583145 1 C s 126 -7.975830 5 C s
# 213 4.888632 8 C s 43 -4.846526 2 O s
# 14 4.121979 1 C s 39 -4.021035 2 O s
# 300 -3.294447 11 O s 11 2.999852 1 C px
# 130 -2.813639 5 C s 44 2.504601 2 O px
#
# Vector 158 Occ=0.000000D+00 E= 1.278804D+00
# MO Center= -1.8D+00, -4.5D-01, -3.2D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.376759 3 C s 213 -4.243204 8 C s
# 10 -3.297241 1 C s 72 2.991667 3 C s
# 39 -2.963440 2 O s 126 2.648028 5 C s
# 97 -2.327912 4 O s 275 2.056471 10 F s
# 300 1.983136 11 O s 217 -1.892835 8 C s
#
# Vector 159 Occ=0.000000D+00 E= 1.296073D+00
# MO Center= -6.1D-01, -2.4D-01, -1.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.720171 5 C s 72 -6.135672 3 C s
# 216 2.703024 8 C pz 126 2.657775 5 C s
# 73 -2.558006 3 C px 39 2.504272 2 O s
# 10 -2.418706 1 C s 97 -2.112300 4 O s
# 43 1.881078 2 O s 128 -1.822619 5 C py
#
# Vector 160 Occ=0.000000D+00 E= 1.308380D+00
# MO Center= 4.2D-01, -8.4D-02, 1.5D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.838772 1 C s 126 -4.542651 5 C s
# 159 -3.527665 6 F s 44 3.368064 2 O px
# 275 3.218097 10 F s 246 -2.997061 9 F s
# 14 2.653042 1 C s 69 2.638069 3 C px
# 127 2.597267 5 C px 130 -2.435696 5 C s
#
# Vector 161 Occ=0.000000D+00 E= 1.314125D+00
# MO Center= 4.1D-02, 4.1D-01, -2.5D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.317742 5 C s 72 5.717967 3 C s
# 10 -5.665598 1 C s 68 5.358925 3 C s
# 217 -4.806617 8 C s 128 -4.024736 5 C py
# 188 3.558424 7 F s 14 -3.405870 1 C s
# 159 -2.789563 6 F s 143 -2.492157 5 C dyy
#
# Vector 162 Occ=0.000000D+00 E= 1.323864D+00
# MO Center= -1.2D-01, -9.3D-02, 4.6D-03, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.118894 3 C s 213 -6.803522 8 C s
# 72 -6.401058 3 C s 97 -5.843161 4 O s
# 130 5.824932 5 C s 214 4.572672 8 C px
# 129 3.114194 5 C pz 39 -3.007218 2 O s
# 300 2.676143 11 O s 127 2.634223 5 C px
#
# Vector 163 Occ=0.000000D+00 E= 1.338650D+00
# MO Center= 2.0D-02, 7.9D-02, 2.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.758568 8 C s 72 -5.052484 3 C s
# 213 -3.289512 8 C s 275 -2.836200 10 F s
# 97 2.667585 4 O s 39 2.364133 2 O s
# 155 2.209419 6 F s 69 2.151528 3 C px
# 232 1.978004 8 C dzz 131 -1.953273 5 C px
#
# Vector 164 Occ=0.000000D+00 E= 1.346046D+00
# MO Center= 6.8D-01, -1.0D-01, 1.2D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.832810 8 C s 68 5.263907 3 C s
# 126 -5.093437 5 C s 72 4.542392 3 C s
# 97 3.547055 4 O s 352 -3.024363 15 H s
# 128 2.690650 5 C py 209 -2.548167 8 C s
# 217 -2.475573 8 C s 71 -2.192051 3 C pz
#
# Vector 165 Occ=0.000000D+00 E= 1.366084D+00
# MO Center= 7.2D-01, 2.4D-01, 1.6D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.837510 3 C s 242 3.029847 9 F s
# 271 -3.015675 10 F s 246 -2.921338 9 F s
# 213 -2.776925 8 C s 126 -2.652158 5 C s
# 216 2.582348 8 C pz 217 2.511674 8 C s
# 73 -2.362027 3 C px 14 -2.318143 1 C s
#
# Vector 166 Occ=0.000000D+00 E= 1.374108D+00
# MO Center= -4.4D-02, -3.6D-01, 2.3D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.752292 5 C s 213 7.197767 8 C s
# 72 -4.866607 3 C s 73 -4.648680 3 C px
# 68 4.317429 3 C s 217 -2.734523 8 C s
# 14 -2.715848 1 C s 352 -2.321962 15 H s
# 209 -2.224367 8 C s 232 -1.954876 8 C dzz
#
# Vector 167 Occ=0.000000D+00 E= 1.381161D+00
# MO Center= 1.2D+00, 3.9D-01, 6.8D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.345630 5 C s 217 -12.705591 8 C s
# 275 3.977501 10 F s 184 3.857884 7 F s
# 213 -3.564463 8 C s 43 -3.301928 2 O s
# 133 3.127687 5 C pz 14 -3.100098 1 C s
# 188 -2.933970 7 F s 73 -2.900436 3 C px
#
# Vector 168 Occ=0.000000D+00 E= 1.391755D+00
# MO Center= -3.3D-01, -5.2D-01, -7.2D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.409608 5 C s 126 -7.903717 5 C s
# 68 7.634897 3 C s 72 -4.845647 3 C s
# 217 -3.740252 8 C s 352 3.402177 15 H s
# 122 3.044013 5 C s 39 2.799381 2 O s
# 43 -2.515128 2 O s 44 -2.389397 2 O px
#
# Vector 169 Occ=0.000000D+00 E= 1.402668D+00
# MO Center= -6.1D-01, 7.4D-02, -9.7D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.621329 5 C s 72 -12.984593 3 C s
# 73 -6.782737 3 C px 217 -6.021508 8 C s
# 126 -4.569933 5 C s 242 -4.220476 9 F s
# 68 3.136024 3 C s 159 -2.694669 6 F s
# 133 2.630811 5 C pz 39 -2.546552 2 O s
#
# Vector 170 Occ=0.000000D+00 E= 1.406949D+00
# MO Center= -2.7D-02, 5.7D-01, -3.7D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.846229 3 C s 217 4.441699 8 C s
# 73 -3.445251 3 C px 43 -2.777625 2 O s
# 72 -2.465654 3 C s 39 -2.424487 2 O s
# 14 -2.405416 1 C s 213 -2.223831 8 C s
# 130 2.105145 5 C s 127 1.981866 5 C px
#
# Vector 171 Occ=0.000000D+00 E= 1.407988D+00
# MO Center= -6.2D-01, -3.7D-01, 5.9D-03, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.645465 5 C s 217 -6.707813 8 C s
# 213 4.819641 8 C s 126 3.609811 5 C s
# 127 -3.297005 5 C px 13 2.744147 1 C pz
# 69 -2.708157 3 C px 72 -2.536259 3 C s
# 74 -2.528019 3 C py 73 -2.345407 3 C px
#
# Vector 172 Occ=0.000000D+00 E= 1.416944D+00
# MO Center= -1.2D+00, -2.0D-01, -1.2D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.150340 5 C s 72 -9.903881 3 C s
# 217 -6.119072 8 C s 73 -4.887716 3 C px
# 126 -4.153894 5 C s 10 -3.048585 1 C s
# 68 3.056871 3 C s 133 2.912174 5 C pz
# 331 -2.914783 13 H s 14 -2.287044 1 C s
#
# Vector 173 Occ=0.000000D+00 E= 1.427312D+00
# MO Center= 6.3D-01, 1.3D-02, -5.1D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.979301 5 C s 217 -9.585886 8 C s
# 10 5.720793 1 C s 43 -3.394024 2 O s
# 72 3.053335 3 C s 101 -2.640286 4 O s
# 155 2.641550 6 F s 159 -2.570768 6 F s
# 68 2.423355 3 C s 132 -2.412194 5 C py
#
# Vector 174 Occ=0.000000D+00 E= 1.437222D+00
# MO Center= 4.1D-01, 2.3D-01, -3.3D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.531399 3 C s 126 -7.326354 5 C s
# 10 -6.260198 1 C s 97 -5.808148 4 O s
# 14 -4.354921 1 C s 271 4.052642 10 F s
# 130 3.561083 5 C s 213 3.402473 8 C s
# 184 3.221574 7 F s 214 3.178369 8 C px
#
# Vector 175 Occ=0.000000D+00 E= 1.443545D+00
# MO Center= 4.0D-01, 2.2D-01, -2.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.305283 5 C s 72 -6.429424 3 C s
# 68 4.781871 3 C s 188 -3.714445 7 F s
# 184 3.537461 7 F s 217 -3.106793 8 C s
# 133 2.668681 5 C pz 43 -2.152654 2 O s
# 275 -2.054603 10 F s 64 -2.006514 3 C s
#
# Vector 176 Occ=0.000000D+00 E= 1.460397D+00
# MO Center= -3.2D-01, -1.3D-01, -3.6D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.938589 5 C s 68 -17.573716 3 C s
# 72 -14.646871 3 C s 10 -10.460700 1 C s
# 217 -8.869140 8 C s 43 8.531704 2 O s
# 213 -6.335329 8 C s 64 4.462361 3 C s
# 126 3.959033 5 C s 131 -3.551025 5 C px
#
# Vector 177 Occ=0.000000D+00 E= 1.469980D+00
# MO Center= 3.6D-01, 1.8D-01, -8.5D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.100342 1 C s 126 5.371204 5 C s
# 155 -3.416916 6 F s 97 -3.200674 4 O s
# 39 2.920120 2 O s 242 -2.918261 9 F s
# 72 -2.769469 3 C s 214 2.584051 8 C px
# 217 2.572380 8 C s 71 2.509424 3 C pz
#
# Vector 178 Occ=0.000000D+00 E= 1.487042D+00
# MO Center= -1.0D+00, -3.7D-01, -1.2D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 16.228576 1 C s 126 9.842041 5 C s
# 130 8.310968 5 C s 213 -7.509928 8 C s
# 6 -5.334227 1 C s 29 -4.709427 1 C dzz
# 24 -4.022984 1 C dxx 73 -3.995085 3 C px
# 72 -3.945375 3 C s 27 -3.600149 1 C dyy
#
# Vector 179 Occ=0.000000D+00 E= 1.499072D+00
# MO Center= -2.3D-01, 3.2D-01, -1.8D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.288906 5 C s 10 10.146559 1 C s
# 217 -9.000529 8 C s 126 -6.464655 5 C s
# 184 4.495642 7 F s 6 -4.303065 1 C s
# 72 -4.202994 3 C s 68 -3.923518 3 C s
# 271 -3.247609 10 F s 27 -3.189002 1 C dyy
#
# Vector 180 Occ=0.000000D+00 E= 1.509595D+00
# MO Center= -3.3D-01, -1.1D-01, -1.9D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.461903 5 C s 72 -10.344663 3 C s
# 126 -7.297567 5 C s 68 6.170179 3 C s
# 10 5.095816 1 C s 73 -4.936747 3 C px
# 131 -4.383026 5 C px 155 4.032070 6 F s
# 304 -3.019415 11 O s 300 -2.736701 11 O s
#
# Vector 181 Occ=0.000000D+00 E= 1.519674D+00
# MO Center= 2.4D-01, 1.1D-01, 1.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.207569 5 C s 10 -7.584957 1 C s
# 130 4.884499 5 C s 72 -3.513307 3 C s
# 6 2.943387 1 C s 122 -2.600474 5 C s
# 27 2.498112 1 C dyy 145 -2.309921 5 C dzz
# 73 -2.238741 3 C px 275 -2.179055 10 F s
#
# Vector 182 Occ=0.000000D+00 E= 1.539736D+00
# MO Center= 1.1D-01, 9.3D-02, -5.4D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 16.623331 5 C s 130 7.743060 5 C s
# 213 6.390755 8 C s 159 -4.852584 6 F s
# 122 -4.804211 5 C s 68 -4.464621 3 C s
# 145 -3.812297 5 C dzz 143 -3.782450 5 C dyy
# 188 -3.493370 7 F s 155 3.400053 6 F s
#
# Vector 183 Occ=0.000000D+00 E= 1.552393D+00
# MO Center= -3.8D-01, -5.9D-02, 9.5D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.899498 5 C s 72 -4.407554 3 C s
# 122 -3.902649 5 C s 130 3.917637 5 C s
# 10 -3.756698 1 C s 140 -3.720806 5 C dxx
# 214 3.597639 8 C px 6 3.454675 1 C s
# 246 -2.856797 9 F s 143 -2.767722 5 C dyy
#
# Vector 184 Occ=0.000000D+00 E= 1.580152D+00
# MO Center= 5.2D-01, 4.6D-01, 2.6D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.451619 1 C s 130 6.518814 5 C s
# 159 -5.553393 6 F s 126 5.173946 5 C s
# 72 -3.975108 3 C s 213 3.853731 8 C s
# 68 -3.790857 3 C s 271 3.712146 10 F s
# 6 -3.420711 1 C s 129 -3.161933 5 C pz
#
# Vector 185 Occ=0.000000D+00 E= 1.591935D+00
# MO Center= -1.6D-01, -1.1D-01, 1.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.781123 8 C s 68 -15.418588 3 C s
# 72 -12.671329 3 C s 130 12.659411 5 C s
# 43 7.166755 2 O s 209 -5.542270 8 C s
# 10 -5.419114 1 C s 64 4.206075 3 C s
# 230 -4.082142 8 C dyy 232 -3.991376 8 C dzz
#
# Vector 186 Occ=0.000000D+00 E= 1.606772D+00
# MO Center= -3.1D-01, -2.1D-01, -2.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.236469 8 C s 68 -9.921155 3 C s
# 10 6.029798 1 C s 209 -4.795975 8 C s
# 128 4.560953 5 C py 126 -4.528894 5 C s
# 275 -4.078342 10 F s 230 -3.729572 8 C dyy
# 155 3.407439 6 F s 227 -3.332153 8 C dxx
#
# Vector 187 Occ=0.000000D+00 E= 1.625005D+00
# MO Center= -2.8D-01, -3.1D-02, 1.9D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 18.950562 8 C s 126 -12.257807 5 C s
# 68 -4.990811 3 C s 72 -4.869043 3 C s
# 209 -4.525001 8 C s 127 -3.852522 5 C px
# 43 3.704800 2 O s 122 3.615503 5 C s
# 188 3.258508 7 F s 304 -3.234698 11 O s
#
# Vector 188 Occ=0.000000D+00 E= 1.631462D+00
# MO Center= 1.0D+00, 3.1D-01, -2.0D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.434806 8 C s 217 4.445159 8 C s
# 130 -3.839870 5 C s 68 3.702559 3 C s
# 10 3.490887 1 C s 39 -3.297932 2 O s
# 242 -3.017523 9 F s 209 -2.909627 8 C s
# 97 2.839701 4 O s 246 -2.822633 9 F s
#
# Vector 189 Occ=0.000000D+00 E= 1.649704D+00
# MO Center= -9.7D-01, 1.3D-01, 1.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.038884 3 C s 10 -4.511167 1 C s
# 126 4.198363 5 C s 128 -3.023617 5 C py
# 64 -2.932326 3 C s 82 -2.493461 3 C dxx
# 155 -2.424069 6 F s 87 -2.404190 3 C dzz
# 6 2.382093 1 C s 300 2.243924 11 O s
#
# Vector 190 Occ=0.000000D+00 E= 1.678771D+00
# MO Center= -1.5D+00, -3.7D-01, -1.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.154576 1 C s 213 9.887098 8 C s
# 6 -8.361658 1 C s 29 -5.416370 1 C dzz
# 27 -5.188808 1 C dyy 126 -4.885709 5 C s
# 43 -4.010900 2 O s 69 3.732176 3 C px
# 24 -3.534398 1 C dxx 68 3.421133 3 C s
#
# Vector 191 Occ=0.000000D+00 E= 1.699187D+00
# MO Center= 2.5D-01, 2.6D-01, 5.7D-03, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 14.119355 5 C s 68 -6.867608 3 C s
# 97 -4.373238 4 O s 39 3.704601 2 O s
# 188 -3.551074 7 F s 72 -3.425755 3 C s
# 122 -3.442290 5 C s 70 3.265138 3 C py
# 43 3.224376 2 O s 71 3.199216 3 C pz
#
# Vector 192 Occ=0.000000D+00 E= 1.716908D+00
# MO Center= -5.8D-01, -1.9D-01, -3.2D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 17.520248 5 C s 213 -13.751337 8 C s
# 128 -4.589983 5 C py 10 -4.458729 1 C s
# 122 -4.431319 5 C s 143 -4.197255 5 C dyy
# 184 3.840067 7 F s 209 3.151821 8 C s
# 39 -3.048414 2 O s 140 -2.684159 5 C dxx
#
# Vector 193 Occ=0.000000D+00 E= 1.802334D+00
# MO Center= -8.2D-01, 7.4D-02, 3.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.464478 5 C s 213 -8.303360 8 C s
# 68 -7.275075 3 C s 122 -5.437913 5 C s
# 143 -3.912073 5 C dyy 145 -3.787119 5 C dzz
# 140 -3.410416 5 C dxx 10 2.949615 1 C s
# 69 -2.316432 3 C px 159 -2.301332 6 F s
#
# Vector 194 Occ=0.000000D+00 E= 1.834953D+00
# MO Center= 7.5D-01, -6.0D-01, 3.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.777442 5 C s 68 -4.100310 3 C s
# 130 -4.070004 5 C s 155 -3.328707 6 F s
# 72 3.215336 3 C s 129 -2.769481 5 C pz
# 128 -2.737043 5 C py 43 2.399053 2 O s
# 70 2.364929 3 C py 71 2.357966 3 C pz
#
# Vector 195 Occ=0.000000D+00 E= 1.849494D+00
# MO Center= 8.3D-01, -8.4D-01, 4.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -6.777701 5 C s 68 6.616104 3 C s
# 214 3.160748 8 C px 246 -2.756345 9 F s
# 216 -2.472936 8 C pz 122 2.134985 5 C s
# 64 -1.897265 3 C s 69 1.751292 3 C px
# 143 1.645187 5 C dyy 271 1.532060 10 F s
#
# Vector 196 Occ=0.000000D+00 E= 1.892038D+00
# MO Center= -1.3D+00, -2.5D-01, -2.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.316760 5 C s 213 -4.065706 8 C s
# 68 -3.131633 3 C s 122 -2.822173 5 C s
# 128 -2.418631 5 C py 143 -2.158298 5 C dyy
# 155 -1.808941 6 F s 145 -1.558995 5 C dzz
# 140 -1.420645 5 C dxx 159 -1.351371 6 F s
#
# Vector 197 Occ=0.000000D+00 E= 1.936964D+00
# MO Center= 3.9D-01, -2.7D-01, 1.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.815227 8 C s 130 -5.952402 5 C s
# 217 3.399871 8 C s 68 2.450681 3 C s
# 209 -2.134519 8 C s 126 -1.949925 5 C s
# 275 -1.956658 10 F s 72 1.855446 3 C s
# 230 -1.837235 8 C dyy 184 -1.748596 7 F s
#
# Vector 198 Occ=0.000000D+00 E= 1.991569D+00
# MO Center= 1.5D-01, 4.3D-01, -1.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.568434 5 C s 126 -3.987935 5 C s
# 39 3.515662 2 O s 184 3.001161 7 F s
# 217 -2.879260 8 C s 128 -2.752728 5 C py
# 70 2.124942 3 C py 10 -2.090978 1 C s
# 43 1.909125 2 O s 71 1.693551 3 C pz
#
# Vector 199 Occ=0.000000D+00 E= 2.002670D+00
# MO Center= -3.5D-01, 6.2D-02, 2.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.960046 8 C s 130 1.973145 5 C s
# 68 -1.722837 3 C s 155 -1.098614 6 F s
# 209 -1.103556 8 C s 129 -1.090286 5 C pz
# 300 -1.050877 11 O s 159 -0.878210 6 F s
# 271 -0.846104 10 F s 84 -0.793670 3 C dxz
#
# Vector 200 Occ=0.000000D+00 E= 2.024373D+00
# MO Center= 5.3D-01, 3.2D-01, 1.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.770460 5 C s 213 2.207934 8 C s
# 127 -1.629706 5 C px 215 1.399919 8 C py
# 43 -1.376886 2 O s 130 1.320364 5 C s
# 69 -1.248348 3 C px 129 1.244339 5 C pz
# 10 1.224334 1 C s 300 1.192387 11 O s
#
# Vector 201 Occ=0.000000D+00 E= 2.037414D+00
# MO Center= 1.2D+00, -1.8D-01, 1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.875312 5 C s 300 5.838280 11 O s
# 351 -3.028372 15 H s 155 -2.996518 6 F s
# 10 -2.434225 1 C s 215 2.301129 8 C py
# 128 -2.231924 5 C py 213 -1.868693 8 C s
# 122 -1.837828 5 C s 71 1.740214 3 C pz
#
# Vector 202 Occ=0.000000D+00 E= 2.047170D+00
# MO Center= 8.4D-01, 1.5D-01, -3.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.342062 5 C s 213 2.754903 8 C s
# 217 2.616077 8 C s 97 -2.197812 4 O s
# 184 -2.137126 7 F s 122 -2.033748 5 C s
# 304 -1.897628 11 O s 69 -1.849018 3 C px
# 215 -1.556731 8 C py 130 -1.442085 5 C s
#
# Vector 203 Occ=0.000000D+00 E= 2.080090D+00
# MO Center= 6.2D-01, 3.3D-01, -2.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.315413 8 C s 10 2.131307 1 C s
# 68 -1.981919 3 C s 300 -1.923742 11 O s
# 130 -1.888303 5 C s 14 1.870734 1 C s
# 72 1.755727 3 C s 128 1.559588 5 C py
# 39 -1.355150 2 O s 126 -1.338886 5 C s
#
# Vector 204 Occ=0.000000D+00 E= 2.104554D+00
# MO Center= 9.6D-01, 1.3D-01, 3.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 3.920868 8 C s 126 2.941906 5 C s
# 39 -2.274870 2 O s 10 2.146141 1 C s
# 68 -2.002995 3 C s 97 -1.976685 4 O s
# 130 1.865199 5 C s 69 -1.714395 3 C px
# 242 -1.211080 9 F s 64 1.100421 3 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.138565D+00
# MO Center= -2.9D-01, 5.5D-02, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.548052 3 C s 213 -2.458917 8 C s
# 85 -1.827792 3 C dyy 129 1.806331 5 C pz
# 64 -1.620230 3 C s 214 1.622599 8 C px
# 215 -1.618608 8 C py 39 1.540644 2 O s
# 69 1.406638 3 C px 97 1.269723 4 O s
#
# Vector 206 Occ=0.000000D+00 E= 2.189159D+00
# MO Center= 7.2D-02, 6.0D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.521320 8 C s 68 -5.638322 3 C s
# 10 -3.703615 1 C s 39 3.543324 2 O s
# 217 -3.164877 8 C s 127 -2.989195 5 C px
# 209 -2.354149 8 C s 72 2.200753 3 C s
# 97 2.112518 4 O s 126 -2.042451 5 C s
#
# Vector 207 Occ=0.000000D+00 E= 2.232596D+00
# MO Center= 8.9D-01, 3.8D-01, -3.7D-03, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.981211 8 C s 130 3.168826 5 C s
# 300 -3.088810 11 O s 126 2.755364 5 C s
# 72 -2.528962 3 C s 159 -1.550632 6 F s
# 242 -1.442486 9 F s 129 -1.393517 5 C pz
# 275 -1.095284 10 F s 302 -1.072157 11 O py
#
# Vector 208 Occ=0.000000D+00 E= 2.258843D+00
# MO Center= 8.3D-01, -1.1D-01, 4.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.441858 5 C s 300 4.913539 11 O s
# 126 -4.525443 5 C s 217 -4.147475 8 C s
# 215 3.357554 8 C py 69 2.469119 3 C px
# 214 2.425452 8 C px 68 2.255511 3 C s
# 10 2.116692 1 C s 302 2.049294 11 O py
#
# Vector 209 Occ=0.000000D+00 E= 2.276441D+00
# MO Center= 5.1D-02, 8.6D-02, -1.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.868724 5 C s 39 4.970493 2 O s
# 68 -3.842978 3 C s 10 -3.195723 1 C s
# 213 2.795791 8 C s 300 -2.039134 11 O s
# 14 -1.990454 1 C s 184 -1.798835 7 F s
# 72 1.775837 3 C s 43 1.752758 2 O s
#
# Vector 210 Occ=0.000000D+00 E= 2.293176D+00
# MO Center= -1.1D-01, -2.7D-01, -3.8D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.479548 11 O s 130 4.371214 5 C s
# 126 -4.209324 5 C s 72 -3.538946 3 C s
# 39 3.505144 2 O s 351 -3.011471 15 H s
# 10 -2.867031 1 C s 14 -2.410580 1 C s
# 215 1.965479 8 C py 301 1.892514 11 O px
#
# Vector 211 Occ=0.000000D+00 E= 2.322553D+00
# MO Center= 3.6D-01, 7.3D-02, -2.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.012920 11 O s 39 -2.037296 2 O s
# 83 -1.671521 3 C dxy 10 1.579197 1 C s
# 188 -1.479393 7 F s 14 1.355906 1 C s
# 126 1.346762 5 C s 155 -1.131338 6 F s
# 215 1.128820 8 C py 230 -1.049633 8 C dyy
#
# Vector 212 Occ=0.000000D+00 E= 2.361463D+00
# MO Center= 9.4D-01, -4.4D-01, 2.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 302 3.584934 11 O py 215 3.552325 8 C py
# 217 -3.557184 8 C s 128 3.394291 5 C py
# 304 3.261265 11 O s 351 3.051510 15 H s
# 213 -3.015118 8 C s 300 2.717454 11 O s
# 126 -2.231887 5 C s 159 2.001624 6 F s
#
# Vector 213 Occ=0.000000D+00 E= 2.389530D+00
# MO Center= -5.9D-01, -3.7D-01, -8.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.579550 2 O s 126 -7.163242 5 C s
# 217 -5.399503 8 C s 72 4.727210 3 C s
# 70 3.608049 3 C py 351 3.112333 15 H s
# 41 2.672259 2 O py 71 2.478304 3 C pz
# 40 2.409496 2 O px 86 -2.193612 3 C dyz
#
# Vector 214 Occ=0.000000D+00 E= 2.422102D+00
# MO Center= 4.1D-01, -3.9D-01, 8.0D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 4.783723 15 H s 300 -4.269807 11 O s
# 130 4.206214 5 C s 126 -3.109650 5 C s
# 213 -2.596635 8 C s 217 -2.571967 8 C s
# 68 2.230544 3 C s 301 -2.003887 11 O px
# 303 -1.434276 11 O pz 72 -1.317106 3 C s
#
# Vector 215 Occ=0.000000D+00 E= 2.461771D+00
# MO Center= 6.0D-01, -1.4D-01, -2.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.511925 3 C s 213 -3.403198 8 C s
# 39 -2.906391 2 O s 70 -1.931700 3 C py
# 214 1.880028 8 C px 126 1.833051 5 C s
# 304 1.716079 11 O s 41 -1.539798 2 O py
# 10 -1.384901 1 C s 43 -1.338969 2 O s
#
# Vector 216 Occ=0.000000D+00 E= 2.531961D+00
# MO Center= 6.7D-01, -1.7D-01, 1.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.817108 5 C s 72 -3.709196 3 C s
# 217 2.208720 8 C s 216 2.106710 8 C pz
# 271 -2.069987 10 F s 122 -1.932186 5 C s
# 73 -1.732441 3 C px 145 -1.639233 5 C dzz
# 275 -1.638468 10 F s 131 -1.596467 5 C px
#
# Vector 217 Occ=0.000000D+00 E= 2.550296D+00
# MO Center= 1.0D+00, 2.1D-01, 2.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.020030 5 C s 216 -2.913268 8 C pz
# 242 -2.807066 9 F s 214 2.334925 8 C px
# 271 2.262122 10 F s 246 -2.126283 9 F s
# 275 2.007575 10 F s 159 -1.985545 6 F s
# 155 -1.954762 6 F s 129 -1.766328 5 C pz
#
# Vector 218 Occ=0.000000D+00 E= 2.575057D+00
# MO Center= -1.0D+00, 2.1D-01, 2.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.180434 4 O s 71 -2.686806 3 C pz
# 70 -2.546156 3 C py 126 -2.434202 5 C s
# 64 -2.372785 3 C s 99 -2.195076 4 O py
# 100 -2.204591 4 O pz 14 -2.117026 1 C s
# 43 -1.998608 2 O s 184 1.946540 7 F s
#
# Vector 219 Occ=0.000000D+00 E= 2.588238D+00
# MO Center= -6.1D-01, 5.1D-02, 1.7D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.315743 4 O s 130 -2.785936 5 C s
# 86 -1.999825 3 C dyz 126 -2.008893 5 C s
# 69 1.817915 3 C px 128 1.744808 5 C py
# 71 -1.724753 3 C pz 101 1.545735 4 O s
# 98 1.525208 4 O px 214 1.457928 8 C px
#
# Vector 220 Occ=0.000000D+00 E= 2.597569D+00
# MO Center= -1.6D+00, -2.7D-02, 1.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.426774 4 O s 72 3.864451 3 C s
# 71 -3.084074 3 C pz 213 3.021054 8 C s
# 130 -2.491880 5 C s 70 -2.249355 3 C py
# 64 -2.216382 3 C s 126 -2.205015 5 C s
# 100 -2.181302 4 O pz 101 2.167562 4 O s
#
# Vector 221 Occ=0.000000D+00 E= 2.625669D+00
# MO Center= 3.4D-01, 1.7D-01, -2.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.759706 5 C pz 155 2.396774 6 F s
# 128 2.233821 5 C py 300 -2.094787 11 O s
# 159 1.835237 6 F s 184 -1.629058 7 F s
# 97 1.517565 4 O s 217 1.440724 8 C s
# 130 -1.361964 5 C s 39 -1.335707 2 O s
#
# Vector 222 Occ=0.000000D+00 E= 2.676566D+00
# MO Center= -4.3D-01, 2.2D-01, 9.0D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.826344 3 C s 217 -4.783061 8 C s
# 73 2.546189 3 C px 214 -2.480124 8 C px
# 97 -2.239942 4 O s 131 1.988304 5 C px
# 82 1.948617 3 C dxx 351 1.954048 15 H s
# 155 1.761916 6 F s 242 1.711526 9 F s
#
# Vector 223 Occ=0.000000D+00 E= 2.720963D+00
# MO Center= -1.6D+00, -7.8D-01, -3.4D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.552569 5 C s 321 3.431031 12 H s
# 72 -3.129034 3 C s 73 -2.661635 3 C px
# 12 1.712123 1 C py 43 1.681923 2 O s
# 126 -1.638324 5 C s 84 1.553312 3 C dxz
# 141 1.382204 5 C dxy 13 1.359478 1 C pz
#
# Vector 224 Occ=0.000000D+00 E= 2.744147D+00
# MO Center= -1.0D-02, 4.0D-02, -2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.470797 8 C s 97 3.513128 4 O s
# 72 2.775117 3 C s 184 -2.772179 7 F s
# 126 -2.658725 5 C s 128 2.598944 5 C py
# 217 -2.186421 8 C s 143 1.983716 5 C dyy
# 70 -1.689260 3 C py 321 -1.697410 12 H s
#
# Vector 225 Occ=0.000000D+00 E= 2.763988D+00
# MO Center= 5.0D-01, -2.3D-01, 1.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.059159 8 C s 126 -3.648149 5 C s
# 351 3.511285 15 H s 128 2.971668 5 C py
# 39 2.481103 2 O s 122 2.423228 5 C s
# 184 -2.410056 7 F s 130 1.868497 5 C s
# 321 1.678670 12 H s 129 -1.664359 5 C pz
#
# Vector 226 Occ=0.000000D+00 E= 2.827231D+00
# MO Center= 2.1D-01, 2.1D-01, -4.1D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.753540 3 C s 130 -4.402882 5 C s
# 68 -2.694982 3 C s 155 2.646386 6 F s
# 144 -2.468653 5 C dyz 69 -2.212939 3 C px
# 129 2.129326 5 C pz 97 2.020954 4 O s
# 128 1.868917 5 C py 126 1.685881 5 C s
#
# Vector 227 Occ=0.000000D+00 E= 2.855743D+00
# MO Center= 4.4D-01, 7.4D-02, 8.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.680227 3 C s 130 -4.169236 5 C s
# 126 3.801043 5 C s 43 -2.413831 2 O s
# 97 1.920138 4 O s 231 1.928125 8 C dyz
# 209 1.916209 8 C s 242 -1.895742 9 F s
# 271 -1.885305 10 F s 145 -1.754736 5 C dzz
#
# Vector 228 Occ=0.000000D+00 E= 2.901749D+00
# MO Center= -1.4D-01, -5.4D-02, -2.6D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.055308 2 O s 72 3.665263 3 C s
# 213 3.185847 8 C s 68 -2.999975 3 C s
# 126 2.942428 5 C s 300 -2.791688 11 O s
# 83 -2.554519 3 C dxy 141 -2.329568 5 C dxy
# 321 2.158782 12 H s 128 -2.034652 5 C py
#
# Vector 229 Occ=0.000000D+00 E= 3.002921D+00
# MO Center= -1.8D+00, -6.7D-01, -4.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.946719 2 O s 130 3.737127 5 C s
# 43 -3.507745 2 O s 217 -2.956399 8 C s
# 97 -2.890747 4 O s 58 -2.399759 2 O dzz
# 56 -2.337861 2 O dyy 126 -2.309652 5 C s
# 14 2.223013 1 C s 321 2.150183 12 H s
#
# Vector 230 Occ=0.000000D+00 E= 3.007349D+00
# MO Center= -4.7D-01, 1.9D-01, -1.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.909579 3 C s 39 -2.510276 2 O s
# 97 -2.353171 4 O s 10 2.180188 1 C s
# 213 -1.923868 8 C s 242 1.649782 9 F s
# 300 1.583609 11 O s 101 -1.526072 4 O s
# 144 -1.510597 5 C dyz 84 -1.412242 3 C dxz
#
# Vector 231 Occ=0.000000D+00 E= 3.033017D+00
# MO Center= -4.2D-02, 1.5D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -3.257883 8 C s 72 3.107097 3 C s
# 10 2.701027 1 C s 126 -2.153994 5 C s
# 68 2.116433 3 C s 101 -1.961583 4 O s
# 228 -1.470690 8 C dxy 271 1.390523 10 F s
# 97 -1.334619 4 O s 216 -1.258736 8 C pz
#
# Vector 232 Occ=0.000000D+00 E= 3.067651D+00
# MO Center= 5.5D-01, -3.6D-01, 3.5D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.929321 2 O s 72 -2.858604 3 C s
# 300 2.348415 11 O s 130 2.199994 5 C s
# 229 -2.042758 8 C dxz 217 1.946658 8 C s
# 68 -1.852035 3 C s 304 -1.841633 11 O s
# 10 -1.802551 1 C s 321 1.625232 12 H s
#
# Vector 233 Occ=0.000000D+00 E= 3.118893D+00
# MO Center= -2.4D+00, -4.6D-01, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 4.615208 13 H s 72 -4.094527 3 C s
# 68 -3.994186 3 C s 43 3.953123 2 O s
# 126 3.633201 5 C s 10 -3.568358 1 C s
# 341 3.376653 14 H s 217 3.154365 8 C s
# 6 -3.023918 1 C s 128 -2.345249 5 C py
#
# Vector 234 Occ=0.000000D+00 E= 3.132831D+00
# MO Center= -2.8D+00, -8.8D-01, -9.6D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 3.155021 14 H s 126 1.920277 5 C s
# 130 -1.493374 5 C s 213 -1.448548 8 C s
# 29 -1.419569 1 C dzz 128 -1.394202 5 C py
# 13 -1.138434 1 C pz 6 -1.004598 1 C s
# 184 0.996560 7 F s 217 0.977749 8 C s
#
# Vector 235 Occ=0.000000D+00 E= 3.174866D+00
# MO Center= -1.9D+00, -5.3D-02, 1.9D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.404882 4 O s 101 -2.905376 4 O s
# 126 -2.716611 5 C s 72 2.601212 3 C s
# 217 -2.218465 8 C s 39 2.151529 2 O s
# 111 -2.062825 4 O dxx 130 2.056811 5 C s
# 116 -1.980730 4 O dzz 331 1.953603 13 H s
#
# Vector 236 Occ=0.000000D+00 E= 3.210749D+00
# MO Center= -9.5D-01, -3.7D-01, -8.5D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 -4.584669 11 O s 213 4.183374 8 C s
# 126 -3.657373 5 C s 130 -3.368061 5 C s
# 97 -2.246754 4 O s 184 -2.155564 7 F s
# 10 1.961646 1 C s 68 1.828974 3 C s
# 122 1.715922 5 C s 155 -1.681106 6 F s
#
# Vector 237 Occ=0.000000D+00 E= 3.260971D+00
# MO Center= -1.7D+00, -2.0D-01, -7.8D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.269346 4 O s 130 4.719499 5 C s
# 217 -3.605080 8 C s 126 -3.048022 5 C s
# 213 2.090134 8 C s 341 1.550030 14 H s
# 116 -1.403361 4 O dzz 114 -1.341992 4 O dyy
# 111 -1.315108 4 O dxx 300 -1.315552 11 O s
#
# Vector 238 Occ=0.000000D+00 E= 3.284412D+00
# MO Center= -8.0D-02, -8.1D-01, 2.9D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 8.637351 11 O s 217 4.081230 8 C s
# 304 -3.899214 11 O s 97 -3.183336 4 O s
# 213 -2.744948 8 C s 68 2.635454 3 C s
# 130 -2.136846 5 C s 314 -2.113135 11 O dxx
# 319 -2.054964 11 O dzz 317 -1.890894 11 O dyy
#
# Vector 239 Occ=0.000000D+00 E= 3.313201D+00
# MO Center= -1.2D+00, -3.0D-01, -5.0D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.237765 4 O s 321 2.076419 12 H s
# 300 -2.018556 11 O s 6 -1.934888 1 C s
# 331 1.726004 13 H s 27 -1.653225 1 C dyy
# 242 -1.445511 9 F s 155 -1.249673 6 F s
# 213 1.139731 8 C s 341 1.122936 14 H s
#
# Vector 240 Occ=0.000000D+00 E= 3.326127D+00
# MO Center= 1.1D-01, -2.5D-01, -7.7D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.476415 3 C s 130 -3.071083 5 C s
# 217 -2.613077 8 C s 155 2.450217 6 F s
# 304 2.371868 11 O s 126 1.786193 5 C s
# 122 -1.765465 5 C s 184 1.726498 7 F s
# 213 -1.506437 8 C s 73 1.477689 3 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.353478D+00
# MO Center= -1.3D+00, -1.7D-01, -1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.661273 3 C s 300 2.606649 11 O s
# 10 2.346559 1 C s 213 -2.300356 8 C s
# 126 -2.129932 5 C s 39 -1.781203 2 O s
# 6 -1.594942 1 C s 97 -1.567014 4 O s
# 321 1.546763 12 H s 217 1.535941 8 C s
#
# Vector 242 Occ=0.000000D+00 E= 3.400147D+00
# MO Center= -9.1D-01, -3.3D-01, -6.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.631690 1 C s 39 -4.184277 2 O s
# 72 -3.642950 3 C s 300 -2.457348 11 O s
# 128 2.346818 5 C py 6 -2.264677 1 C s
# 213 2.155447 8 C s 14 1.944078 1 C s
# 11 1.805648 1 C px 29 -1.747619 1 C dzz
#
# Vector 243 Occ=0.000000D+00 E= 3.429881D+00
# MO Center= -7.6D-01, -4.1D-01, -3.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.216674 3 C s 213 2.068539 8 C s
# 10 2.051361 1 C s 300 -1.927732 11 O s
# 39 -1.884488 2 O s 14 1.348552 1 C s
# 44 1.278037 2 O px 143 1.274407 5 C dyy
# 26 -1.174468 1 C dxz 130 -1.164813 5 C s
#
# Vector 244 Occ=0.000000D+00 E= 3.449607D+00
# MO Center= -8.5D-01, -2.3D-01, -6.7D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.811741 11 O s 68 -2.213433 3 C s
# 215 1.476367 8 C py 10 1.426680 1 C s
# 28 1.141018 1 C dyz 14 1.061744 1 C s
# 97 -1.033941 4 O s 228 -1.024435 8 C dxy
# 126 0.959478 5 C s 71 0.909120 3 C pz
#
# Vector 245 Occ=0.000000D+00 E= 3.476522D+00
# MO Center= 2.4D-01, -3.1D-01, 2.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.978250 5 C s 68 2.755166 3 C s
# 229 -2.468990 8 C dxz 214 1.774425 8 C px
# 126 -1.386164 5 C s 39 -1.302978 2 O s
# 122 1.298943 5 C s 72 -1.241023 3 C s
# 10 -1.224724 1 C s 128 -1.226616 5 C py
#
# Vector 246 Occ=0.000000D+00 E= 3.496927D+00
# MO Center= 4.9D-01, -3.3D-01, 2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.695124 1 C s 39 -3.380996 2 O s
# 213 2.760160 8 C s 216 -2.511071 8 C pz
# 231 -2.486569 8 C dyz 127 -2.049194 5 C px
# 68 -1.816370 3 C s 128 1.690901 5 C py
# 11 1.611581 1 C px 44 1.548602 2 O px
#
# Vector 247 Occ=0.000000D+00 E= 3.521610D+00
# MO Center= -9.7D-01, -2.5D-01, -1.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.144500 2 O s 130 -2.545063 5 C s
# 129 2.386291 5 C pz 72 2.347741 3 C s
# 126 2.310857 5 C s 73 1.979852 3 C px
# 9 1.956925 1 C pz 68 -1.822715 3 C s
# 341 -1.668405 14 H s 214 1.439013 8 C px
#
# Vector 248 Occ=0.000000D+00 E= 3.523978D+00
# MO Center= -1.9D+00, -6.6D-01, -1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 331 2.800635 13 H s 341 -2.608501 14 H s
# 9 2.040688 1 C pz 68 -2.002386 3 C s
# 8 -1.908669 1 C py 130 1.671673 5 C s
# 13 1.418159 1 C pz 228 -1.334825 8 C dxy
# 213 1.312286 8 C s 349 1.304737 14 H pz
#
# Vector 249 Occ=0.000000D+00 E= 3.538242D+00
# MO Center= -1.1D+00, -4.4D-01, -1.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.213721 2 O s 68 -3.899908 3 C s
# 126 3.340470 5 C s 10 -2.534802 1 C s
# 331 -2.325703 13 H s 130 2.231592 5 C s
# 97 -2.122046 4 O s 231 -1.890454 8 C dyz
# 217 -1.853240 8 C s 8 1.787518 1 C py
#
# Vector 250 Occ=0.000000D+00 E= 3.561164D+00
# MO Center= 7.1D-01, -2.4D-02, 1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.496890 11 O s 213 -3.872954 8 C s
# 215 3.766599 8 C py 271 -2.808734 10 F s
# 184 -2.459084 7 F s 232 2.317161 8 C dzz
# 302 2.222660 11 O py 155 1.978418 6 F s
# 211 1.878493 8 C py 145 -1.842566 5 C dzz
#
# Vector 251 Occ=0.000000D+00 E= 3.593647D+00
# MO Center= 5.2D-01, -2.1D-02, 8.1D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.901563 5 C s 300 -2.377122 11 O s
# 97 -2.199047 4 O s 144 -2.073156 5 C dyz
# 72 -1.989195 3 C s 127 -1.978344 5 C px
# 126 1.891100 5 C s 227 -1.705723 8 C dxx
# 128 -1.581735 5 C py 213 1.561739 8 C s
#
# Vector 252 Occ=0.000000D+00 E= 3.608028D+00
# MO Center= -9.4D-01, -1.8D-04, -1.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.211362 4 O s 68 -2.692625 3 C s
# 39 -2.257690 2 O s 130 1.931913 5 C s
# 341 1.804851 14 H s 71 -1.747237 3 C pz
# 70 -1.623127 3 C py 217 -1.569376 8 C s
# 43 -1.391787 2 O s 83 1.334624 3 C dxy
#
# Vector 253 Occ=0.000000D+00 E= 3.631540D+00
# MO Center= -4.8D-01, -6.8D-02, -2.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.124112 3 C s 72 -2.210374 3 C s
# 217 2.076471 8 C s 142 2.049334 5 C dxz
# 141 -2.030599 5 C dxy 127 1.991480 5 C px
# 73 -1.506242 3 C px 321 -1.438134 12 H s
# 8 -1.335620 1 C py 69 1.305766 3 C px
#
# Vector 254 Occ=0.000000D+00 E= 3.654160D+00
# MO Center= -1.4D+00, -1.8D-01, -2.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.974297 2 O s 130 -5.236125 5 C s
# 68 -3.482603 3 C s 217 3.244520 8 C s
# 126 2.371404 5 C s 43 2.318447 2 O s
# 321 -2.158203 12 H s 97 -1.880527 4 O s
# 70 1.764579 3 C py 127 -1.727587 5 C px
#
# Vector 255 Occ=0.000000D+00 E= 3.672763D+00
# MO Center= -5.3D-01, 1.1D-01, -2.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.839503 3 C s 130 2.707203 5 C s
# 10 -2.240198 1 C s 39 2.239183 2 O s
# 140 -2.038955 5 C dxx 84 -2.006529 3 C dxz
# 141 -1.753188 5 C dxy 127 1.681414 5 C px
# 122 -1.565586 5 C s 142 -1.524592 5 C dxz
#
# Vector 256 Occ=0.000000D+00 E= 3.702483D+00
# MO Center= -2.8D-02, 1.4D-02, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.867362 8 C s 300 -3.831083 11 O s
# 130 -3.404600 5 C s 127 -3.230805 5 C px
# 242 3.149765 9 F s 214 -3.049627 8 C px
# 69 -2.716371 3 C px 68 -2.536293 3 C s
# 140 2.336082 5 C dxx 142 -1.678012 5 C dxz
#
# Vector 257 Occ=0.000000D+00 E= 3.730566D+00
# MO Center= -1.3D+00, -2.1D-01, -2.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.761624 3 C s 68 -4.627801 3 C s
# 10 4.389608 1 C s 130 2.100368 5 C s
# 321 -2.107843 12 H s 73 -1.949158 3 C px
# 217 1.800578 8 C s 131 -1.675295 5 C px
# 142 -1.627765 5 C dxz 14 1.557556 1 C s
#
# Vector 258 Occ=0.000000D+00 E= 3.780360D+00
# MO Center= -1.9D+00, -5.0D-01, -2.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.214137 2 O s 97 -4.736944 4 O s
# 72 4.105725 3 C s 217 -2.432224 8 C s
# 83 -2.356674 3 C dxy 71 2.251549 3 C pz
# 68 -2.222148 3 C s 70 1.961200 3 C py
# 142 -1.579561 5 C dxz 127 -1.569670 5 C px
#
# Vector 259 Occ=0.000000D+00 E= 3.784654D+00
# MO Center= -2.7D+00, -7.8D-01, -2.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.902550 4 O s 39 -1.801497 2 O s
# 71 -1.590669 3 C pz 69 1.285413 3 C px
# 70 -1.274131 3 C py 83 1.267233 3 C dxy
# 14 1.206772 1 C s 40 -1.186928 2 O px
# 86 -1.126211 3 C dyz 67 -0.997132 3 C pz
#
# Vector 260 Occ=0.000000D+00 E= 3.831513D+00
# MO Center= 4.2D-01, -1.1D+00, 4.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.656384 3 C s 130 -6.424899 5 C s
# 213 -3.258909 8 C s 73 2.731535 3 C px
# 97 2.212248 4 O s 131 1.837925 5 C px
# 144 1.781601 5 C dyz 126 1.735972 5 C s
# 155 -1.601395 6 F s 217 -1.559750 8 C s
#
# Vector 261 Occ=0.000000D+00 E= 3.856036D+00
# MO Center= -4.8D-01, -4.4D-01, 2.7D-02, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.238484 8 C s 242 -2.097302 9 F s
# 72 -1.968821 3 C s 73 -1.687654 3 C px
# 271 1.658219 10 F s 126 -1.625649 5 C s
# 68 1.589257 3 C s 127 1.590360 5 C px
# 130 1.588611 5 C s 142 1.463766 5 C dxz
#
# Vector 262 Occ=0.000000D+00 E= 3.924429D+00
# MO Center= -2.5D+00, -6.9D-01, -4.5D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.119076 3 C s 242 -1.641926 9 F s
# 217 -1.626275 8 C s 300 1.400934 11 O s
# 141 -0.826772 5 C dxy 73 0.724266 3 C px
# 344 0.684332 14 H px 351 -0.678808 15 H s
# 184 0.671034 7 F s 86 0.648767 3 C dyz
#
# Vector 263 Occ=0.000000D+00 E= 3.931634D+00
# MO Center= -8.0D-01, -3.6D-01, 9.7D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.313859 11 O s 86 1.869057 3 C dyz
# 242 -1.853145 9 F s 68 1.728831 3 C s
# 141 -1.730596 5 C dxy 130 -1.654834 5 C s
# 271 -1.320296 10 F s 83 -1.233580 3 C dxy
# 126 1.224817 5 C s 72 1.159912 3 C s
#
# Vector 264 Occ=0.000000D+00 E= 3.959753D+00
# MO Center= 2.1D-01, -3.6D-01, 4.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.510916 5 C s 39 3.872218 2 O s
# 271 -3.542256 10 F s 97 -3.457033 4 O s
# 300 2.999007 11 O s 130 2.801717 5 C s
# 68 -2.756152 3 C s 71 2.294594 3 C pz
# 70 2.217131 3 C py 43 1.927471 2 O s
#
# Vector 265 Occ=0.000000D+00 E= 4.038595D+00
# MO Center= 6.9D-02, -1.1D+00, 2.8D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.403277 6 F s 271 3.303452 10 F s
# 68 -2.203298 3 C s 126 -1.904264 5 C s
# 216 -1.877444 8 C pz 304 -1.704040 11 O s
# 128 1.331872 5 C py 214 -1.331079 8 C px
# 10 1.308258 1 C s 72 -1.054281 3 C s
#
# Vector 266 Occ=0.000000D+00 E= 4.053441D+00
# MO Center= -1.2D+00, -8.6D-01, -1.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -4.088260 5 C s 68 3.948979 3 C s
# 130 -3.838955 5 C s 155 2.772327 6 F s
# 72 2.710323 3 C s 97 2.535862 4 O s
# 242 2.316188 9 F s 39 -2.196931 2 O s
# 83 1.997275 3 C dxy 71 -1.675236 3 C pz
#
# Vector 267 Occ=0.000000D+00 E= 4.057693D+00
# MO Center= 1.2D+00, -1.4D-01, 4.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 6.669273 9 F s 271 -4.984191 10 F s
# 68 -1.967573 3 C s 259 -1.743695 9 F dyy
# 214 -1.705652 8 C px 261 -1.669313 9 F dzz
# 243 -1.650433 9 F px 155 1.495505 6 F s
# 285 1.323612 10 F dxx 288 1.204870 10 F dyy
#
# Vector 268 Occ=0.000000D+00 E= 4.087740D+00
# MO Center= -3.2D+00, -1.4D+00, -3.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.028203 5 C s 12 -0.975578 1 C py
# 217 0.919448 8 C s 213 -0.780171 8 C s
# 72 -0.729329 3 C s 155 -0.721773 6 F s
# 348 0.696271 14 H py 345 -0.667144 14 H py
# 13 0.650610 1 C pz 326 0.632027 12 H pz
#
# Vector 269 Occ=0.000000D+00 E= 4.101130D+00
# MO Center= -3.2D+00, -7.3D-01, -7.5D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.439157 5 C s 13 -1.163666 1 C pz
# 72 -1.111172 3 C s 10 0.990794 1 C s
# 44 0.945672 2 O px 217 0.939056 8 C s
# 271 0.904014 10 F s 39 -0.881953 2 O s
# 336 -0.849036 13 H pz 339 0.843157 13 H pz
#
# Vector 270 Occ=0.000000D+00 E= 4.138494D+00
# MO Center= 5.3D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 6.087712 6 F s 242 -3.358440 9 F s
# 184 -3.263079 7 F s 217 -3.195066 8 C s
# 130 3.014465 5 C s 213 2.993630 8 C s
# 10 2.519441 1 C s 271 -2.488409 10 F s
# 129 1.667565 5 C pz 158 1.663345 6 F pz
#
# Vector 271 Occ=0.000000D+00 E= 4.150581D+00
# MO Center= 6.9D-01, 1.3D-01, 8.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.700263 5 C s 184 6.730989 7 F s
# 217 -5.545750 8 C s 126 -4.770007 5 C s
# 72 -3.279041 3 C s 128 -2.177631 5 C py
# 271 -1.978905 10 F s 73 -1.924766 3 C px
# 186 -1.927511 7 F py 352 -1.925813 15 H s
#
# Vector 272 Occ=0.000000D+00 E= 4.176455D+00
# MO Center= -1.8D+00, -7.0D-01, -2.0D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.595711 7 F s 130 2.908612 5 C s
# 68 2.881037 3 C s 39 -2.208950 2 O s
# 10 2.163518 1 C s 43 -2.067627 2 O s
# 213 -1.892557 8 C s 128 -1.720054 5 C py
# 72 -1.592576 3 C s 186 -1.252310 7 F py
#
# Vector 273 Occ=0.000000D+00 E= 4.228558D+00
# MO Center= 1.2D+00, -8.2D-01, 7.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 4.789028 10 F s 242 4.584032 9 F s
# 130 -3.600641 5 C s 213 -3.476440 8 C s
# 217 2.668773 8 C s 352 -2.054469 15 H s
# 300 1.663720 11 O s 72 1.442994 3 C s
# 285 -1.194774 10 F dxx 261 -1.178578 9 F dzz
#
# Vector 274 Occ=0.000000D+00 E= 4.246406D+00
# MO Center= 2.7D-01, 1.7D-01, -3.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.722336 5 C s 126 -6.842830 5 C s
# 155 5.848362 6 F s 184 4.599912 7 F s
# 217 -3.578057 8 C s 72 -3.173282 3 C s
# 271 2.958174 10 F s 68 2.282556 3 C s
# 213 -2.255898 8 C s 242 1.882043 9 F s
#
# Vector 275 Occ=0.000000D+00 E= 4.275274D+00
# MO Center= 9.0D-01, 9.8D-02, 4.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.759951 3 C s 271 -2.158489 10 F s
# 217 -1.651875 8 C s 126 1.568181 5 C s
# 275 1.555833 10 F s 68 -1.524383 3 C s
# 65 1.167836 3 C px 290 1.150214 10 F dzz
# 246 -1.081841 9 F s 123 1.069683 5 C px
#
# Vector 276 Occ=0.000000D+00 E= 4.350468D+00
# MO Center= 3.2D-01, 6.3D-01, 5.5D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.115235 5 C s 72 -4.876044 3 C s
# 68 -3.718620 3 C s 184 3.204099 7 F s
# 213 2.495118 8 C s 217 -1.990527 8 C s
# 188 -1.874386 7 F s 133 1.625583 5 C pz
# 275 -1.543474 10 F s 123 1.523268 5 C px
#
# Vector 277 Occ=0.000000D+00 E= 4.387816D+00
# MO Center= 6.5D-01, 1.1D-01, -1.0D+00, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.692822 5 C s 72 -4.485715 3 C s
# 217 -4.458934 8 C s 155 4.271776 6 F s
# 68 -3.694594 3 C s 159 -3.351429 6 F s
# 126 2.794814 5 C s 174 -1.807593 6 F dzz
# 132 -1.693800 5 C py 184 -1.695334 7 F s
#
# Vector 278 Occ=0.000000D+00 E= 4.415539D+00
# MO Center= 8.6D-01, 4.7D-01, 5.5D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.834980 5 C s 217 -6.249331 8 C s
# 126 4.101514 5 C s 213 -3.428461 8 C s
# 184 3.086540 7 F s 72 -2.873350 3 C s
# 155 -2.237091 6 F s 188 -2.197553 7 F s
# 133 1.996922 5 C pz 73 -1.803170 3 C px
#
# Vector 279 Occ=0.000000D+00 E= 4.480956D+00
# MO Center= -2.8D+00, -9.4D-01, -3.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.476947 1 C s 97 2.801108 4 O s
# 6 -2.756650 1 C s 130 -2.536132 5 C s
# 72 2.402574 3 C s 29 -2.017415 1 C dzz
# 14 -1.924712 1 C s 27 -1.927685 1 C dyy
# 43 -1.725344 2 O s 44 1.477868 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.014440D+00
# MO Center= -2.9D+00, -7.2D-01, -1.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.919851 1 C pz 346 0.795478 14 H pz
# 8 -0.721207 1 C py 331 0.712889 13 H s
# 341 -0.697961 14 H s 19 0.677399 1 C dxy
# 23 0.658427 1 C dzz 335 -0.621887 13 H py
# 126 0.606679 5 C s 130 0.591610 5 C s
#
# Vector 281 Occ=0.000000D+00 E= 5.014744D+00
# MO Center= -2.0D+00, -6.6D-01, -4.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.005725 2 O pz 126 0.843069 5 C s
# 37 -0.806979 2 O py 34 -0.798092 2 O pz
# 42 -0.741683 2 O pz 33 0.644061 2 O py
# 333 -0.627409 13 H s 343 0.618129 14 H s
# 9 -0.562086 1 C pz 341 0.531263 14 H s
#
# Vector 282 Occ=0.000000D+00 E= 5.058209D+00
# MO Center= -2.8D+00, -7.4D-01, -2.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.131450 3 C s 130 -2.695524 5 C s
# 73 1.683771 3 C px 131 1.394714 5 C px
# 321 -1.148464 12 H s 8 -1.112875 1 C py
# 217 -1.110209 8 C s 22 0.993260 1 C dyz
# 126 0.979101 5 C s 9 -0.881354 1 C pz
#
# Vector 283 Occ=0.000000D+00 E= 5.068166D+00
# MO Center= -2.0D+00, 2.4D-01, 3.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.854460 5 C s 126 1.756770 5 C s
# 72 -1.678255 3 C s 73 -1.224814 3 C px
# 217 -1.039461 8 C s 155 -1.017278 6 F s
# 96 0.993739 4 O pz 92 -0.785643 4 O pz
# 95 -0.739838 4 O py 97 -0.725504 4 O s
#
# Vector 284 Occ=0.000000D+00 E= 5.095924D+00
# MO Center= 9.2D-01, -1.5D+00, 5.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.286666 3 C s 130 -2.702638 5 C s
# 73 1.472874 3 C px 214 1.386765 8 C px
# 299 -1.299591 11 O pz 216 -1.240491 8 C pz
# 131 1.220332 5 C px 97 -1.208538 4 O s
# 217 -1.117439 8 C s 275 1.059376 10 F s
#
# Vector 285 Occ=0.000000D+00 E= 5.312620D+00
# MO Center= -1.7D+00, 8.0D-01, 5.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.084874 3 C s 130 -5.948923 5 C s
# 73 3.748083 3 C px 39 -2.198887 2 O s
# 69 -2.196948 3 C px 131 1.923413 5 C px
# 126 1.721583 5 C s 14 1.663490 1 C s
# 217 -1.560244 8 C s 94 -1.419157 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.452090D+00
# MO Center= -1.8D+00, -6.5D-01, -5.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.141285 3 C s 43 -2.213025 2 O s
# 130 1.695779 5 C s 10 1.540546 1 C s
# 36 -1.266595 2 O px 128 1.177323 5 C py
# 101 -1.150444 4 O s 72 1.113778 3 C s
# 217 -1.015043 8 C s 97 -0.963618 4 O s
#
# Vector 287 Occ=0.000000D+00 E= 5.578032D+00
# MO Center= 1.1D+00, -1.3D+00, 5.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.460917 8 C s 126 -2.183863 5 C s
# 209 -1.739888 8 C s 72 -1.619156 3 C s
# 128 1.399752 5 C py 230 -1.387719 8 C dyy
# 246 -1.287684 9 F s 275 -1.271554 10 F s
# 297 1.277050 11 O px 211 1.238451 8 C py
#
# Vector 288 Occ=0.000000D+00 E= 5.807050D+00
# MO Center= -1.5D+00, -2.8D-01, -4.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.457073 3 C s 130 2.546673 5 C s
# 72 -2.100323 3 C s 64 -2.075811 3 C s
# 213 -2.016429 8 C s 85 -1.299131 3 C dyy
# 37 1.226856 2 O py 36 1.099151 2 O px
# 86 -1.099287 3 C dyz 73 -0.992028 3 C px
#
# Vector 289 Occ=0.000000D+00 E= 6.009106D+00
# MO Center= 1.2D+00, -1.4D+00, 5.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 1.657767 8 C s 298 1.474118 11 O py
# 130 -1.185202 5 C s 213 1.085734 8 C s
# 209 -0.980957 8 C s 351 0.958040 15 H s
# 297 -0.946941 11 O px 299 -0.907123 11 O pz
# 315 0.909586 11 O dxy 294 -0.896263 11 O py
#
# Vector 290 Occ=0.000000D+00 E= 6.246066D+00
# MO Center= -1.4D+00, 6.3D-01, 3.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.815270 3 C py 64 1.786122 3 C s
# 67 1.775114 3 C pz 96 1.420439 4 O pz
# 95 1.340516 4 O py 84 -1.198006 3 C dxz
# 83 -1.183236 3 C dxy 115 -1.127544 4 O dyz
# 68 -1.022750 3 C s 87 0.988324 3 C dzz
#
# Vector 291 Occ=0.000000D+00 E= 6.331606D+00
# MO Center= 1.9D+00, 1.5D-01, 4.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.511635 5 C s 72 -3.986801 3 C s
# 131 -1.308263 5 C px 240 1.185198 9 F py
# 68 -1.075749 3 C s 73 -1.054259 3 C px
# 10 -0.974865 1 C s 236 -0.952741 9 F py
# 43 0.887044 2 O s 244 -0.834327 9 F py
#
# Vector 292 Occ=0.000000D+00 E= 6.346554D+00
# MO Center= 1.5D+00, 7.8D-01, 1.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 241 -0.957803 9 F pz 130 0.889625 5 C s
# 183 0.766821 7 F pz 237 0.764986 9 F pz
# 73 -0.757829 3 C px 14 -0.707924 1 C s
# 74 -0.682630 3 C py 245 0.676482 9 F pz
# 268 0.627742 10 F px 181 -0.620534 7 F px
#
# Vector 293 Occ=0.000000D+00 E= 6.369278D+00
# MO Center= 1.3D+00, 2.9D-01, 3.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.490479 3 C s 217 -1.677030 8 C s
# 304 1.179713 11 O s 214 1.164238 8 C px
# 131 1.076729 5 C px 215 0.969470 8 C py
# 128 -0.951430 5 C py 68 0.891846 3 C s
# 268 0.858615 10 F px 300 0.832599 11 O s
#
# Vector 294 Occ=0.000000D+00 E= 6.409384D+00
# MO Center= 1.2D+00, 1.0D+00, -7.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.775871 5 C s 126 1.675920 5 C s
# 217 -1.258412 8 C s 183 -1.158603 7 F pz
# 159 -1.125962 6 F s 68 -1.102153 3 C s
# 129 -0.993452 5 C pz 179 0.911708 7 F pz
# 187 0.856349 7 F pz 241 -0.763392 9 F pz
#
# Vector 295 Occ=0.000000D+00 E= 6.415250D+00
# MO Center= 5.9D-01, 6.1D-01, -7.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.823910 5 C s 72 -3.254422 3 C s
# 73 -1.732494 3 C px 131 -1.479385 5 C px
# 159 -1.185765 6 F s 14 -1.139106 1 C s
# 152 1.113717 6 F px 74 -0.994388 3 C py
# 129 -0.896647 5 C pz 148 -0.875589 6 F px
#
# Vector 296 Occ=0.000000D+00 E= 6.419933D+00
# MO Center= 8.3D-01, 5.2D-02, -9.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 128 1.491786 5 C py 153 1.344187 6 F py
# 188 -1.159212 7 F s 149 -1.051714 6 F py
# 157 -1.020606 6 F py 130 0.864669 5 C s
# 275 -0.817672 10 F s 43 -0.768690 2 O s
# 10 0.757888 1 C s 184 -0.750232 7 F s
#
# Vector 297 Occ=0.000000D+00 E= 6.451778D+00
# MO Center= 1.3D+00, 6.5D-01, 6.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.968656 6 F s 268 -0.884648 10 F px
# 131 0.864937 5 C px 129 0.845806 5 C pz
# 130 0.838850 5 C s 217 -0.784241 8 C s
# 69 -0.766997 3 C px 214 -0.770485 8 C px
# 219 -0.752235 8 C py 97 -0.735932 4 O s
#
# Vector 298 Occ=0.000000D+00 E= 6.491250D+00
# MO Center= 1.1D+00, 6.1D-01, -4.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.596283 8 C s 127 1.179024 5 C px
# 246 -1.055526 9 F s 68 0.978872 3 C s
# 152 0.958391 6 F px 184 -0.907611 7 F s
# 215 0.907702 8 C py 131 -0.889844 5 C px
# 181 0.880546 7 F px 128 0.859399 5 C py
#
# Vector 299 Occ=0.000000D+00 E= 6.597534D+00
# MO Center= 6.2D-01, 6.6D-01, -7.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.276236 5 C s 72 -5.200940 3 C s
# 126 5.130232 5 C s 68 -2.972732 3 C s
# 213 2.109909 8 C s 73 -1.720299 3 C px
# 159 -1.474109 6 F s 122 -1.410869 5 C s
# 69 -1.366978 3 C px 131 -1.342122 5 C px
#
# Vector 300 Occ=0.000000D+00 E= 6.620759D+00
# MO Center= 1.7D+00, 1.0D-01, 5.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.792085 5 C s 217 -3.347364 8 C s
# 213 -3.131212 8 C s 239 1.075586 9 F px
# 126 1.014400 5 C s 270 0.924279 10 F pz
# 246 0.917922 9 F s 235 -0.806795 9 F px
# 242 0.784908 9 F s 275 0.788689 10 F s
#
# Vector 301 Occ=0.000000D+00 E= 6.717077D+00
# MO Center= 1.4D+00, -9.5D-02, 8.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.422582 3 C s 270 1.085691 10 F pz
# 126 -1.006282 5 C s 43 -0.929868 2 O s
# 239 -0.911398 9 F px 266 -0.805338 10 F pz
# 39 -0.775603 2 O s 216 -0.714312 8 C pz
# 10 0.697024 1 C s 235 0.684341 9 F px
#
# Vector 302 Occ=0.000000D+00 E= 6.759597D+00
# MO Center= -1.2D+00, 5.3D-01, 1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.653675 8 C s 126 -1.193190 5 C s
# 107 -0.897402 4 O dxz 108 0.599466 4 O dyy
# 130 -0.511450 5 C s 109 -0.506443 4 O dyz
# 52 -0.481024 2 O dzz 113 0.467236 4 O dxz
# 300 -0.465711 11 O s 182 -0.443661 7 F py
#
# Vector 303 Occ=0.000000D+00 E= 6.799943D+00
# MO Center= -5.7D-02, 8.5D-01, -3.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 -0.984505 7 F py 126 0.972522 5 C s
# 154 -0.843643 6 F pz 106 -0.758887 4 O dxy
# 107 0.749670 4 O dxz 178 0.716891 7 F py
# 150 0.627336 6 F pz 188 -0.598040 7 F s
# 186 0.567093 7 F py 132 0.556598 5 C py
#
# Vector 304 Occ=0.000000D+00 E= 6.887259D+00
# MO Center= -1.2D+00, 5.3D-01, 4.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.002043 1 C s 126 1.433709 5 C s
# 43 -1.240701 2 O s 106 1.208023 4 O dxy
# 109 0.843093 4 O dyz 39 -0.795074 2 O s
# 112 -0.793723 4 O dxy 70 -0.704855 3 C py
# 184 -0.651955 7 F s 83 0.601224 3 C dxy
#
# Vector 305 Occ=0.000000D+00 E= 6.922133D+00
# MO Center= -9.0D-01, -3.2D-01, 1.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.260458 5 C s 213 -0.982190 8 C s
# 39 -0.957450 2 O s 70 -0.838734 3 C py
# 49 0.816680 2 O dxz 68 0.755871 3 C s
# 10 0.739035 1 C s 130 0.722139 5 C s
# 43 -0.671668 2 O s 129 0.656748 5 C pz
#
# Vector 306 Occ=0.000000D+00 E= 6.964710D+00
# MO Center= -4.4D-02, -8.2D-01, 8.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.662348 5 C s 213 -1.362708 8 C s
# 128 -1.197922 5 C py 155 -1.172488 6 F s
# 217 -1.150943 8 C s 68 -0.992458 3 C s
# 71 0.839726 3 C pz 39 0.830649 2 O s
# 49 0.713582 2 O dxz 72 0.707283 3 C s
#
# Vector 307 Occ=0.000000D+00 E= 6.991561D+00
# MO Center= -1.5D+00, -3.5D-01, -3.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 0.903319 8 C s 52 0.829416 2 O dzz
# 50 -0.710195 2 O dyy 48 0.690347 2 O dxy
# 58 -0.619752 2 O dzz 56 0.472278 2 O dyy
# 54 -0.467926 2 O dxy 108 0.454033 4 O dyy
# 84 -0.438444 3 C dxz 41 0.414898 2 O py
#
# Vector 308 Occ=0.000000D+00 E= 7.050051D+00
# MO Center= -1.1D+00, -3.3D-01, -3.0D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.486083 2 O s 68 -1.153449 3 C s
# 213 1.119612 8 C s 83 -1.073352 3 C dxy
# 51 -1.028018 2 O dyz 43 0.965128 2 O s
# 49 0.930064 2 O dxz 42 0.826696 2 O pz
# 57 0.790458 2 O dyz 130 -0.774239 5 C s
#
# Vector 309 Occ=0.000000D+00 E= 7.071128D+00
# MO Center= 3.4D-01, -1.2D+00, 2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.670047 2 O s 312 1.238744 11 O dyz
# 68 -1.121879 3 C s 126 -0.996714 5 C s
# 213 0.974856 8 C s 214 -0.976137 8 C px
# 318 -0.962853 11 O dyz 216 0.867185 8 C pz
# 51 -0.795225 2 O dyz 309 -0.764174 11 O dxy
#
# Vector 310 Occ=0.000000D+00 E= 7.081127D+00
# MO Center= 8.5D-01, -1.3D+00, 4.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.819106 11 O s 126 1.675625 5 C s
# 213 1.519354 8 C s 351 -1.442596 15 H s
# 310 -1.383746 11 O dxz 301 1.194238 11 O px
# 230 -1.070047 8 C dyy 316 1.029194 11 O dxz
# 209 -0.980787 8 C s 309 -0.838587 11 O dxy
#
# Vector 311 Occ=0.000000D+00 E= 7.139996D+00
# MO Center= -1.3D+00, 1.3D-01, 2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.783487 2 O s 72 0.766835 3 C s
# 85 -0.740902 3 C dyy 106 -0.723630 4 O dxy
# 110 -0.693605 4 O dzz 217 -0.695701 8 C s
# 300 -0.690779 11 O s 213 -0.676884 8 C s
# 51 -0.596644 2 O dyz 49 -0.592625 2 O dxz
#
# Vector 312 Occ=0.000000D+00 E= 7.245514D+00
# MO Center= -1.8D-01, -4.8D-01, 5.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.305154 11 O s 126 -3.211450 5 C s
# 97 3.068171 4 O s 68 1.910884 3 C s
# 217 -1.610678 8 C s 215 1.550000 8 C py
# 43 -1.405270 2 O s 130 1.276439 5 C s
# 302 1.246619 11 O py 70 -1.210554 3 C py
#
# Vector 313 Occ=0.000000D+00 E= 7.276621D+00
# MO Center= -5.3D-01, -2.1D-01, 5.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.751250 4 O s 300 -3.486969 11 O s
# 130 -3.105118 5 C s 72 1.947982 3 C s
# 70 -1.792904 3 C py 71 -1.636693 3 C pz
# 43 -1.459149 2 O s 39 -1.435395 2 O s
# 215 -1.423120 8 C py 302 -1.386722 11 O py
#
# Vector 314 Occ=0.000000D+00 E= 7.327974D+00
# MO Center= -1.6D+00, 4.1D-01, 2.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.395994 4 O s 39 2.870302 2 O s
# 82 -2.395413 3 C dxx 99 -1.724391 4 O py
# 64 -1.699284 3 C s 87 -1.655369 3 C dzz
# 126 -1.619201 5 C s 115 1.507361 4 O dyz
# 84 1.497645 3 C dxz 14 -1.473317 1 C s
#
# Vector 315 Occ=0.000000D+00 E= 7.439306D+00
# MO Center= 7.9D-01, -1.5D+00, 4.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 2.010442 15 H s 302 1.590588 11 O py
# 217 -1.284318 8 C s 315 1.271706 11 O dxy
# 309 -1.207487 11 O dxy 304 1.169711 11 O s
# 310 1.009187 11 O dxz 316 -0.999886 11 O dxz
# 318 0.848422 11 O dyz 312 -0.836705 11 O dyz
#
# Vector 316 Occ=0.000000D+00 E= 7.441700D+00
# MO Center= -1.7D+00, -4.7D-01, -4.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.968033 3 C s 39 1.971096 2 O s
# 86 -1.765270 3 C dyz 217 -1.659497 8 C s
# 40 1.597028 2 O px 126 -1.599596 5 C s
# 54 1.584824 2 O dxy 213 1.579707 8 C s
# 85 -1.488650 3 C dyy 48 -1.392991 2 O dxy
#
# Vector 317 Occ=0.000000D+00 E= 7.500584D+00
# MO Center= -1.5D+00, -7.4D-01, -5.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.714995 5 C s 130 -1.650330 5 C s
# 6 1.400992 1 C s 217 1.264686 8 C s
# 83 -1.240406 3 C dxy 40 1.145957 2 O px
# 97 -1.136540 4 O s 53 -1.096357 2 O dxx
# 41 1.089281 2 O py 70 1.038436 3 C py
#
# Vector 318 Occ=0.000000D+00 E= 8.696961D+00
# MO Center= 1.2D+00, -1.6D-01, 4.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.468701 8 C s 126 -5.209428 5 C s
# 209 4.442154 8 C s 230 -3.345838 8 C dyy
# 227 -3.251899 8 C dxx 232 -3.252633 8 C dzz
# 224 -2.968281 8 C dyy 221 -2.929314 8 C dxx
# 226 -2.931623 8 C dzz 130 1.759528 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.749100D+00
# MO Center= 4.0D-01, 4.4D-01, -3.7D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.345460 5 C s 122 4.515845 5 C s
# 68 -4.221293 3 C s 143 -3.305220 5 C dyy
# 145 -3.237388 5 C dzz 140 -3.214036 5 C dxx
# 134 -2.949896 5 C dxx 137 -2.944683 5 C dyy
# 139 -2.954622 5 C dzz 213 2.257593 8 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.789594D+00
# MO Center= -3.1D+00, -1.0D+00, -3.5D-01, r^2= 7.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.934083 1 C s 6 5.573385 1 C s
# 18 -3.209176 1 C dxx 21 -3.196209 1 C dyy
# 23 -3.200061 1 C dzz 27 -3.144604 1 C dyy
# 29 -3.138113 1 C dzz 24 -2.991561 1 C dxx
# 43 -2.025334 2 O s 2 -1.811966 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.828271D+00
# MO Center= -1.0D+00, 3.5D-01, 1.4D-04, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.044978 3 C s 64 5.250066 3 C s
# 87 -3.011345 3 C dzz 76 -2.994434 3 C dxx
# 79 -3.000619 3 C dyy 81 -3.002413 3 C dzz
# 85 -2.969328 3 C dyy 82 -2.876985 3 C dxx
# 43 -1.849489 2 O s 60 -1.690066 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.028348D+00
# MO Center= 1.9D+00, 1.3D-01, 7.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.866717 10 F dxy 254 -0.776322 9 F dyz
# 68 -0.701761 3 C s 126 -0.615794 5 C s
# 283 -0.563268 10 F dyz 255 0.551912 9 F dzz
# 253 -0.512518 9 F dyy 155 -0.446664 6 F s
# 279 -0.424873 10 F dxx 286 -0.414917 10 F dxy
#
# Vector 323 Occ=0.000000D+00 E= 9.041574D+00
# MO Center= 6.9D-01, 8.8D-01, -9.5D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.282451 6 F dxy 194 1.234527 7 F dxz
# 72 0.639105 3 C s 215 0.634325 8 C py
# 170 -0.624121 6 F dxy 300 0.611465 11 O s
# 200 -0.598057 7 F dxz 130 -0.470671 5 C s
# 271 -0.464922 10 F s 10 0.413803 1 C s
#
# Vector 324 Occ=0.000000D+00 E= 9.066182D+00
# MO Center= 1.5D+00, 4.7D-01, 4.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 1.010933 9 F dyz 280 -0.815346 10 F dxy
# 68 -0.770201 3 C s 64 -0.583100 3 C s
# 260 -0.503312 9 F dyz 72 -0.458398 3 C s
# 197 -0.444158 7 F dzz 192 0.435148 7 F dxx
# 129 0.419243 5 C pz 286 0.408388 10 F dxy
#
# Vector 325 Occ=0.000000D+00 E= 9.100535D+00
# MO Center= 7.9D-01, 4.7D-01, -6.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.760822 3 C s 163 -0.680634 6 F dxx
# 166 0.650860 6 F dyy 64 0.618764 3 C s
# 39 0.579687 2 O s 97 -0.547559 4 O s
# 70 0.493803 3 C py 215 0.444682 8 C py
# 254 -0.425401 9 F dyz 71 0.409499 3 C pz
#
# Vector 326 Occ=0.000000D+00 E= 9.151459D+00
# MO Center= 1.4D+00, 6.7D-01, -1.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.377408 5 C s 213 1.158906 8 C s
# 254 -0.939164 9 F dyz 126 0.775795 5 C s
# 72 -0.712695 3 C s 251 -0.626836 9 F dxy
# 194 0.597735 7 F dxz 196 0.563648 7 F dyz
# 275 -0.545631 10 F s 260 0.501557 9 F dyz
#
# Vector 327 Occ=0.000000D+00 E= 9.153807D+00
# MO Center= 1.1D+00, 6.7D-01, -3.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.047133 5 C s 213 -1.689524 8 C s
# 122 -1.050495 5 C s 280 -0.964804 10 F dxy
# 209 0.792377 8 C s 194 -0.653659 7 F dxz
# 167 -0.547116 6 F dyz 254 -0.525588 9 F dyz
# 164 0.522531 6 F dxy 286 0.511000 10 F dxy
#
# Vector 328 Occ=0.000000D+00 E= 9.163852D+00
# MO Center= 1.6D+00, 1.6D-01, 3.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.367472 5 C s 130 1.002884 5 C s
# 188 -0.750019 7 F s 281 0.697159 10 F dxz
# 164 -0.686157 6 F dxy 217 -0.688443 8 C s
# 68 0.622737 3 C s 253 -0.589901 9 F dyy
# 255 0.551747 9 F dzz 122 -0.508056 5 C s
#
# Vector 329 Occ=0.000000D+00 E= 9.186464D+00
# MO Center= 6.3D-01, 7.9D-01, -9.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.062249 8 C s 64 1.001795 3 C s
# 194 0.969320 7 F dxz 72 0.947340 3 C s
# 10 -0.919433 1 C s 126 0.908174 5 C s
# 217 -0.885006 8 C s 167 -0.871560 6 F dyz
# 164 -0.849586 6 F dxy 209 -0.840026 8 C s
#
# Vector 330 Occ=0.000000D+00 E= 9.191716D+00
# MO Center= 1.4D+00, 4.5D-01, 2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.825840 10 F dxy 196 0.810624 7 F dyz
# 281 0.745844 10 F dxz 252 -0.669965 9 F dxz
# 126 -0.566327 5 C s 254 0.546862 9 F dyz
# 129 -0.539576 5 C pz 167 -0.524179 6 F dyz
# 213 -0.524130 8 C s 216 0.515477 8 C pz
#
# Vector 331 Occ=0.000000D+00 E= 9.219991D+00
# MO Center= 1.3D+00, 5.1D-01, 1.8D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.096780 5 C s 68 1.045335 3 C s
# 130 0.928039 5 C s 281 -0.877616 10 F dxz
# 252 0.852920 9 F dxz 196 0.797265 7 F dyz
# 128 -0.685190 5 C py 129 -0.594049 5 C pz
# 64 -0.589835 3 C s 184 0.571114 7 F s
#
# Vector 332 Occ=0.000000D+00 E= 9.336053D+00
# MO Center= 1.0D+00, 4.0D-01, -1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 1.018406 6 F dxz 68 0.765889 3 C s
# 283 0.691009 10 F dyz 127 0.662375 5 C px
# 171 -0.631594 6 F dxz 215 -0.542325 8 C py
# 193 -0.531808 7 F dxy 194 -0.505845 7 F dxz
# 164 0.491894 6 F dxy 254 -0.457204 9 F dyz
#
# Vector 333 Occ=0.000000D+00 E= 9.416963D+00
# MO Center= 1.9D+00, 3.0D-01, -6.8D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 251 -1.248256 9 F dxy 126 1.173864 5 C s
# 213 1.117915 8 C s 257 0.821407 9 F dxy
# 193 -0.710219 7 F dxy 122 -0.702278 5 C s
# 165 0.671681 6 F dxz 300 -0.640737 11 O s
# 252 0.513607 9 F dxz 127 0.505225 5 C px
#
# Vector 334 Occ=0.000000D+00 E= 9.426686D+00
# MO Center= 1.2D+00, 9.5D-01, 1.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 193 -1.324686 7 F dxy 72 1.259845 3 C s
# 130 -1.172421 5 C s 126 0.945529 5 C s
# 199 0.896957 7 F dxy 97 0.878606 4 O s
# 231 0.828647 8 C dyz 141 0.815944 5 C dxy
# 251 0.803524 9 F dxy 228 -0.644643 8 C dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.528058D+00
# MO Center= 1.1D+00, 3.7D-01, 5.1D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.259606 3 C s 142 -1.142630 5 C dxz
# 97 -1.126507 4 O s 141 -1.117934 5 C dxy
# 165 1.096329 6 F dxz 39 1.067567 2 O s
# 83 -1.024836 3 C dxy 130 -0.884025 5 C s
# 171 -0.820686 6 F dxz 283 -0.802094 10 F dyz
#
# Vector 336 Occ=0.000000D+00 E= 9.584049D+00
# MO Center= 7.6D-01, 8.6D-01, -7.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.793629 8 C s 126 -1.371794 5 C s
# 196 -1.264237 7 F dyz 144 1.186523 5 C dyz
# 202 0.949749 7 F dyz 167 -0.735795 6 F dyz
# 232 -0.579369 8 C dzz 72 0.569662 3 C s
# 140 0.569989 5 C dxx 173 0.557468 6 F dyz
#
# Vector 337 Occ=0.000000D+00 E= 9.627078D+00
# MO Center= 1.5D+00, 2.6D-01, 4.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.391402 5 C s 281 1.151097 10 F dxz
# 229 -0.999443 8 C dxz 228 -0.978154 8 C dxy
# 287 -0.889873 10 F dxz 141 -0.769858 5 C dxy
# 300 -0.695128 11 O s 122 -0.655501 5 C s
# 251 0.648272 9 F dxy 145 -0.610421 5 C dzz
#
# Vector 338 Occ=0.000000D+00 E= 9.788207D+00
# MO Center= 9.3D-01, 2.5D-01, 6.3D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.644190 8 C s 126 -2.317126 5 C s
# 130 2.196159 5 C s 271 2.169503 10 F s
# 155 -2.051956 6 F s 129 -1.499075 5 C pz
# 216 -1.285797 8 C pz 232 -1.224459 8 C dzz
# 145 1.171176 5 C dzz 274 -1.139006 10 F pz
#
# Vector 339 Occ=0.000000D+00 E= 9.823488D+00
# MO Center= 2.1D+00, 2.3D-01, -1.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 3.009907 9 F s 213 1.980409 8 C s
# 214 -1.600016 8 C px 227 -1.593221 8 C dxx
# 243 -1.518660 9 F px 126 1.425111 5 C s
# 68 -1.414144 3 C s 184 1.396258 7 F s
# 252 0.984377 9 F dxz 130 0.937236 5 C s
#
# Vector 340 Occ=0.000000D+00 E= 9.833551D+00
# MO Center= 1.0D+00, 5.6D-01, -2.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.235082 5 C s 213 -1.785438 8 C s
# 271 1.736156 10 F s 184 1.703414 7 F s
# 72 1.572890 3 C s 155 1.574800 6 F s
# 143 -1.477967 5 C dyy 145 -1.439893 5 C dzz
# 130 -1.285789 5 C s 214 1.099783 8 C px
#
# Vector 341 Occ=0.000000D+00 E= 9.839729D+00
# MO Center= 8.3D-01, 1.0D+00, -1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -2.792611 8 C s 184 2.691479 7 F s
# 126 2.306019 5 C s 128 -2.123037 5 C py
# 155 -1.807528 6 F s 186 -1.368823 7 F py
# 143 -1.304314 5 C dyy 271 -1.306013 10 F s
# 124 -0.961776 5 C py 232 0.879787 8 C dzz
#
# Vector 342 Occ=0.000000D+00 E= 1.774361D+01
# MO Center= -1.2D+00, -1.7D-01, 1.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 4.954865 2 O s 93 4.916830 4 O s
# 39 4.383192 2 O s 97 3.887678 4 O s
# 296 3.195382 11 O s 72 2.994024 3 C s
# 217 -2.974791 8 C s 130 2.622197 5 C s
# 300 2.527829 11 O s 47 -2.157030 2 O dxx
#
# Vector 343 Occ=0.000000D+00 E= 1.780922D+01
# MO Center= 5.0D-01, -1.4D+00, 3.2D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 6.842576 11 O s 300 6.194921 11 O s
# 217 4.060258 8 C s 35 -3.089558 2 O s
# 308 -2.986876 11 O dxx 311 -3.001708 11 O dyy
# 313 -2.992267 11 O dzz 304 -2.894589 11 O s
# 314 -2.566085 11 O dxx 319 -2.559955 11 O dzz
#
# Vector 344 Occ=0.000000D+00 E= 1.791589D+01
# MO Center= -1.7D+00, 2.4D-01, 1.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.698776 4 O s 93 5.552620 4 O s
# 39 -5.393934 2 O s 35 -4.805598 2 O s
# 105 -2.496633 4 O dxx 108 -2.496305 4 O dyy
# 110 -2.496831 4 O dzz 111 -2.203761 4 O dxx
# 50 2.169011 2 O dyy 52 2.165958 2 O dzz
#
# Vector 345 Occ=0.000000D+00 E= 2.298593D+01
# MO Center= 2.0D+00, 9.4D-02, 5.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.281819 9 F s 267 -5.139584 10 F s
# 242 4.465506 9 F s 271 -3.576376 10 F s
# 250 -2.524880 9 F dxx 253 -2.514471 9 F dyy
# 255 -2.525469 9 F dzz 72 2.199547 3 C s
# 259 -2.118158 9 F dyy 151 2.099600 6 F s
#
# Vector 346 Occ=0.000000D+00 E= 2.318980D+01
# MO Center= 1.0D+00, 8.6D-01, -4.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.520760 7 F s 184 4.812992 7 F s
# 151 -4.268214 6 F s 238 3.611824 9 F s
# 155 -3.487647 6 F s 242 2.791472 9 F s
# 267 2.541744 10 F s 195 -2.287561 7 F dyy
# 192 -2.268170 7 F dxx 197 -2.270829 7 F dzz
#
# Vector 347 Occ=0.000000D+00 E= 2.325619D+01
# MO Center= 1.4D+00, 3.9D-01, 6.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 6.056552 10 F s 271 4.738777 10 F s
# 130 -4.659725 5 C s 217 4.102131 8 C s
# 238 3.914276 9 F s 242 3.036561 9 F s
# 180 -3.018230 7 F s 151 2.880514 6 F s
# 155 2.693952 6 F s 279 -2.453954 10 F dxx
#
# Vector 348 Occ=0.000000D+00 E= 2.336479D+01
# MO Center= 6.5D-01, 7.9D-01, -1.1D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.788719 5 C s 151 6.129237 6 F s
# 72 -5.628703 3 C s 217 -5.415307 8 C s
# 180 5.378581 7 F s 155 5.033003 6 F s
# 184 4.316170 7 F s 126 -3.346683 5 C s
# 163 -2.505628 6 F dxx 166 -2.497851 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.526072D+01
# MO Center= -3.0D+00, -9.8D-01, -3.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.162761 1 C s 6 4.902208 1 C s
# 2 -4.473533 1 C s 27 -3.285106 1 C dyy
# 29 -3.226714 1 C dzz 24 -3.127688 1 C dxx
# 18 -2.733411 1 C dxx 21 -2.736243 1 C dyy
# 23 -2.742089 1 C dzz 1 2.509286 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.559468D+01
# MO Center= 1.2D-01, 1.8D-01, -2.5D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.939075 5 C s 213 6.678904 8 C s
# 68 4.878705 3 C s 64 3.313183 3 C s
# 118 -2.779255 5 C s 122 2.782234 5 C s
# 209 2.772089 8 C s 205 -2.590054 8 C s
# 60 -2.562772 3 C s 140 -2.309435 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.602753D+01
# MO Center= -5.0D-01, 1.9D-01, 3.3D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.882392 3 C s 213 -7.136547 8 C s
# 126 -4.002770 5 C s 60 -3.811435 3 C s
# 64 3.802424 3 C s 82 -3.194224 3 C dxx
# 87 -3.028581 3 C dzz 85 -2.976253 3 C dyy
# 43 -2.521401 2 O s 81 -2.360681 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.637178D+01
# MO Center= 7.5D-01, 1.3D-01, -7.0D-03, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.954737 5 C s 213 -11.362900 8 C s
# 118 -3.388262 5 C s 205 3.183872 8 C s
# 140 -3.137500 5 C dxx 143 -3.148803 5 C dyy
# 145 -3.103089 5 C dzz 227 2.931975 8 C dxx
# 232 2.919203 8 C dzz 230 2.883201 8 C dyy
#
# Vector 353 Occ=0.000000D+00 E= 6.749350D+01
# MO Center= -1.1D+00, 2.2D-01, 4.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.481078 4 O s 93 4.237634 4 O s
# 89 -3.504156 4 O s 72 2.920062 3 C s
# 130 2.888024 5 C s 217 -2.809164 8 C s
# 300 2.739224 11 O s 101 -2.455654 4 O s
# 296 2.448628 11 O s 39 2.362093 2 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.784916D+01
# MO Center= 3.6D-01, -1.2D+00, 3.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.161278 11 O s 217 4.871892 8 C s
# 296 4.592297 11 O s 292 -3.830963 11 O s
# 304 -3.086209 11 O s 72 -2.966296 3 C s
# 97 -2.639622 4 O s 291 2.372551 11 O s
# 314 -2.311777 11 O dxx 319 -2.303411 11 O dzz
#
# Vector 355 Occ=0.000000D+00 E= 6.814126D+01
# MO Center= -1.6D+00, -3.0D-01, -2.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.828096 2 O s 97 -5.368487 4 O s
# 35 4.341552 2 O s 31 -3.698972 2 O s
# 93 -2.557625 4 O s 53 -2.375398 2 O dxx
# 30 2.283102 2 O s 89 2.275134 4 O s
# 56 -2.257048 2 O dyy 58 -2.268030 2 O dzz
#
# Vector 356 Occ=0.000000D+00 E= 8.510276D+01
# MO Center= 1.9D+00, 9.7D-02, 6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 3.835200 9 F s 242 3.832496 9 F s
# 267 -3.213963 10 F s 271 -3.146733 10 F s
# 234 -3.130258 9 F s 263 2.617744 10 F s
# 72 2.139248 3 C s 233 2.053962 9 F s
# 262 -1.717666 10 F s 259 -1.629861 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.586881D+01
# MO Center= 1.1D+00, 8.0D-01, -4.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.114849 7 F s 180 3.268591 7 F s
# 155 -3.109449 6 F s 176 -2.743592 7 F s
# 151 -2.703723 6 F s 242 2.565498 9 F s
# 238 2.364288 9 F s 147 2.223886 6 F s
# 234 -1.927279 9 F s 271 1.864671 10 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.607483D+01
# MO Center= 1.4D+00, 4.9D-01, 6.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.724542 5 C s 217 -4.410871 8 C s
# 271 -4.006148 10 F s 267 -3.669442 10 F s
# 263 2.976010 10 F s 242 -2.726265 9 F s
# 184 2.585706 7 F s 238 -2.518955 9 F s
# 180 2.330226 7 F s 155 -2.143278 6 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.642277D+01
# MO Center= 6.2D-01, 7.5D-01, -1.1D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.856410 5 C s 72 -5.315723 3 C s
# 217 -4.892405 8 C s 155 4.658835 6 F s
# 151 3.989361 6 F s 184 3.741321 7 F s
# 180 3.297796 7 F s 147 -3.261865 6 F s
# 126 -3.212397 5 C s 176 -2.684248 7 F s
#
#
# center of mass
# --------------
# x = 0.18194452 y = 0.09264392 z = -0.00303146
#
# moments of inertia (a.u.)
# ------------------
# 1073.418990548734 -113.227457594820 -187.154329872201
# -113.227457594820 2182.771094321707 -1.059747625979
# -187.154329872201 -1.059747625979 2213.646861373628
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.572111 -1.937265 -1.937265 3.302419
# 1 0 1 0 -1.399708 -1.274601 -1.274601 1.149493
# 1 0 0 1 0.087756 -0.059854 -0.059854 0.207464
#
# 2 2 0 0 -38.868953 -461.714019 -461.714019 884.559085
# 2 1 1 0 0.421524 -34.102700 -34.102700 68.626924
# 2 1 0 1 3.850975 -48.134920 -48.134920 100.120816
# 2 0 2 0 -43.961346 -165.630949 -165.630949 287.300553
# 2 0 1 1 -3.776504 -1.419958 -1.419958 -0.936587
# 2 0 0 2 -46.681548 -150.751437 -150.751437 254.821326
#
#
# Saving state for dft with suffix hess
# /anfhome/eric.bylaska/Work/SNWC/arrows-183506/dft-b3lyp-183506.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 133.1 date: Wed Apr 10 01:10:43 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 133.6
# Time prior to 1st pass: 133.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480473431 -1.52D+03 3.63D-05 1.11D-04 134.3
# d= 0,ls=0.0,diis 2 -780.1480610846 -1.37D-05 1.16D-05 1.37D-05 135.2
# d= 0,ls=0.0,diis 3 -780.1480595445 1.54D-06 7.55D-06 3.17D-05 136.0
# d= 0,ls=0.0,diis 4 -780.1480621538 -2.61D-06 1.66D-06 1.09D-06 136.7
# d= 0,ls=0.0,diis 5 -780.1480622503 -9.66D-08 6.32D-07 1.03D-07 137.4
#
#
# Total DFT energy = -780.148062250331
# One electron energy = -2541.312697578783
# Coulomb energy = 1115.545809550086
# Exchange-Corr. energy = -90.880170385744
# Nuclear repulsion energy = 736.498996164110
#
# Numeric. integr. density = 87.999989880766
#
# Total iterative time = 3.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.798091 -1.923896 -0.658318 0.004289 -0.000312 0.000399
# 2 O -3.202976 -1.390291 -1.279178 0.000000 0.000000 0.000000
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 138.1 date: Wed Apr 10 01:10:48 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 138.3
# Time prior to 1st pass: 138.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480467935 -1.52D+03 3.53D-05 1.09D-04 139.1
# d= 0,ls=0.0,diis 2 -780.1480603957 -1.36D-05 1.00D-05 1.36D-05 139.9
# d= 0,ls=0.0,diis 3 -780.1480588419 1.55D-06 7.54D-06 3.19D-05 141.5
# d= 0,ls=0.0,diis 4 -780.1480614673 -2.63D-06 1.66D-06 1.07D-06 142.2
# d= 0,ls=0.0,diis 5 -780.1480615621 -9.49D-08 6.05D-07 1.01D-07 142.9
#
#
# Total DFT energy = -780.148061562140
# One electron energy = -2540.874963942240
# Coulomb energy = 1115.339820048627
# Exchange-Corr. energy = -90.879523223046
# Nuclear repulsion energy = 736.266605554520
#
# Numeric. integr. density = 87.999989399007
#
# Total iterative time = 4.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.818091 -1.923896 -0.658318 -0.004316 0.000250 -0.000457
# 2 O -3.202976 -1.390291 -1.279178 0.000000 0.000000 0.000000
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 143.5 date: Wed Apr 10 01:10:54 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 143.8
# Time prior to 1st pass: 143.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480412194 -1.52D+03 4.91D-05 9.18D-05 144.5
# d= 0,ls=0.0,diis 2 -780.1480532886 -1.21D-05 7.34D-06 2.69D-06 145.3
# d= 0,ls=0.0,diis 3 -780.1480531014 1.87D-07 3.62D-06 5.45D-06 146.0
#
#
# Total DFT energy = -780.148053101405
# One electron energy = -2541.178647812823
# Coulomb energy = 1115.482281877212
# Exchange-Corr. energy = -90.879907904716
# Nuclear repulsion energy = 736.428220738922
#
# Numeric. integr. density = 87.999989386485
#
# Total iterative time = 2.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.913896 -0.658318 -0.000347 0.006007 0.000202
# 2 O -3.202976 -1.390291 -1.279178 0.000000 0.000000 0.000000
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 146.6 date: Wed Apr 10 01:10:57 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 146.9
# Time prior to 1st pass: 146.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480401168 -1.52D+03 4.81D-05 9.18D-05 147.6
# d= 0,ls=0.0,diis 2 -780.1480521523 -1.20D-05 8.12D-06 2.76D-06 148.4
# d= 0,ls=0.0,diis 3 -780.1480519623 1.90D-07 4.10D-06 5.66D-06 149.2
#
#
# Total DFT energy = -780.148051962285
# One electron energy = -2541.008029299767
# Coulomb energy = 1115.402960730669
# Exchange-Corr. energy = -90.879802178576
# Nuclear repulsion energy = 736.336818785389
#
# Numeric. integr. density = 87.999989954890
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.933896 -0.658318 0.000185 -0.006119 -0.000304
# 2 O -3.202976 -1.390291 -1.279178 0.000000 0.000000 0.000000
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 149.7 date: Wed Apr 10 01:11:00 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 149.9
# Time prior to 1st pass: 149.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480407380 -1.52D+03 4.44D-05 9.33D-05 150.7
# d= 0,ls=0.0,diis 2 -780.1480534015 -1.27D-05 7.37D-06 1.89D-06 151.5
# d= 0,ls=0.0,diis 3 -780.1480534771 -7.56D-08 2.63D-06 1.59D-06 152.3
#
#
# Total DFT energy = -780.148053477110
# One electron energy = -2541.095800166169
# Coulomb energy = 1115.445138374994
# Exchange-Corr. energy = -90.879977679821
# Nuclear repulsion energy = 736.382585993886
#
# Numeric. integr. density = 87.999989399128
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.648318 0.000347 0.000162 0.005981
# 2 O -3.202976 -1.390291 -1.279178 0.000000 0.000000 0.000000
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 152.9 date: Wed Apr 10 01:11:03 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 153.1
# Time prior to 1st pass: 153.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480409174 -1.52D+03 4.39D-05 9.29D-05 153.8
# d= 0,ls=0.0,diis 2 -780.1480535623 -1.26D-05 8.15D-06 1.80D-06 154.7
# d= 0,ls=0.0,diis 3 -780.1480536599 -9.76D-08 3.62D-06 1.40D-06 155.8
#
#
# Total DFT energy = -780.148053659930
# One electron energy = -2541.090732765652
# Coulomb energy = 1115.440037047104
# Exchange-Corr. energy = -90.879732629862
# Nuclear repulsion energy = 736.382374688480
#
# Numeric. integr. density = 87.999989952234
#
# Total iterative time = 2.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.668318 -0.000459 -0.000341 -0.005895
# 2 O -3.202976 -1.390291 -1.279178 0.000000 0.000000 0.000000
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 156.7 date: Wed Apr 10 01:11:07 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 156.9
# Time prior to 1st pass: 156.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480455990 -1.52D+03 3.82D-05 1.26D-04 157.7
# d= 0,ls=0.0,diis 2 -780.1480621273 -1.65D-05 1.14D-05 5.94D-06 158.6
# d= 0,ls=0.0,diis 3 -780.1480615937 5.34D-07 5.85D-06 1.16D-05 159.4
#
#
# Total DFT energy = -780.148061593741
# One electron energy = -2541.232293271968
# Coulomb energy = 1115.517453759403
# Exchange-Corr. energy = -90.879161791486
# Nuclear repulsion energy = 736.445939710310
#
# Numeric. integr. density = 87.999989093575
#
# Total iterative time = 2.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.001695 -0.000058 0.000388
# 2 O -3.192976 -1.390291 -1.279178 0.004018 0.001160 -0.000186
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 160.2 date: Wed Apr 10 01:11:10 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 160.4
# Time prior to 1st pass: 160.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480464308 -1.52D+03 3.80D-05 1.27D-04 161.1
# d= 0,ls=0.0,diis 2 -780.1480630302 -1.66D-05 9.61D-06 6.06D-06 162.0
# d= 0,ls=0.0,diis 3 -780.1480624941 5.36D-07 5.53D-06 1.19D-05 162.9
#
#
# Total DFT energy = -780.148062494076
# One electron energy = -2540.955527507906
# Coulomb energy = 1115.368295449568
# Exchange-Corr. energy = -90.880564195674
# Nuclear repulsion energy = 736.319733759936
#
# Numeric. integr. density = 87.999990225524
#
# Total iterative time = 2.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.001661 -0.000045 -0.000430
# 2 O -3.212976 -1.390291 -1.279178 -0.003982 -0.001310 0.000369
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 164.0 date: Wed Apr 10 01:11:14 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 164.2
# Time prior to 1st pass: 164.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480502214 -1.52D+03 4.14D-05 1.24D-04 164.9
# d= 0,ls=0.0,diis 2 -780.1480661676 -1.59D-05 1.14D-05 1.40D-05 165.7
# d= 0,ls=0.0,diis 3 -780.1480647511 1.42D-06 7.82D-06 3.01D-05 166.4
# d= 0,ls=0.0,diis 4 -780.1480672310 -2.48D-06 1.98D-06 1.57D-06 167.2
# d= 0,ls=0.0,diis 5 -780.1480673723 -1.41D-07 4.93D-07 8.68D-08 167.9
#
#
# Total DFT energy = -780.148067372318
# One electron energy = -2541.308812698267
# Coulomb energy = 1115.553594964993
# Exchange-Corr. energy = -90.882076419793
# Nuclear repulsion energy = 736.489226780748
#
# Numeric. integr. density = 87.999989202139
#
# Total iterative time = 3.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000249 -0.000812 -0.000009
# 2 O -3.202976 -1.380291 -1.279178 0.001388 0.003279 0.001631
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 168.7 date: Wed Apr 10 01:11:19 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 168.9
# Time prior to 1st pass: 168.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480492226 -1.52D+03 4.21D-05 1.23D-04 169.6
# d= 0,ls=0.0,diis 2 -780.1480650951 -1.59D-05 1.17D-05 1.39D-05 170.9
# d= 0,ls=0.0,diis 3 -780.1480636700 1.43D-06 8.01D-06 3.00D-05 171.7
# d= 0,ls=0.0,diis 4 -780.1480661365 -2.47D-06 3.17D-06 1.55D-06 172.4
# d= 0,ls=0.0,diis 5 -780.1480662873 -1.51D-07 1.66D-06 8.83D-08 173.1
#
#
# Total DFT energy = -780.148066287285
# One electron energy = -2540.878189639538
# Coulomb energy = 1115.331796715179
# Exchange-Corr. energy = -90.877626511965
# Nuclear repulsion energy = 736.275953149038
#
# Numeric. integr. density = 87.999990148045
#
# Total iterative time = 4.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000154 0.000695 -0.000017
# 2 O -3.202976 -1.400291 -1.279178 -0.001248 -0.003364 -0.001423
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 173.9 date: Wed Apr 10 01:11:24 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 174.1
# Time prior to 1st pass: 174.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480581234 -1.52D+03 4.06D-05 8.87D-05 174.8
# d= 0,ls=0.0,diis 2 -780.1480710177 -1.29D-05 1.17D-05 1.03D-05 175.6
# d= 0,ls=0.0,diis 3 -780.1480693592 1.66D-06 7.30D-06 2.95D-05 176.4
# d= 0,ls=0.0,diis 4 -780.1480718760 -2.52D-06 2.54D-06 6.23D-07 177.1
# d= 0,ls=0.0,diis 5 -780.1480719291 -5.31D-08 1.54D-06 7.26D-08 177.8
#
#
# Total DFT energy = -780.148071929095
# One electron energy = -2541.270748606460
# Coulomb energy = 1115.532255377211
# Exchange-Corr. energy = -90.881983152752
# Nuclear repulsion energy = 736.472404452906
#
# Numeric. integr. density = 87.999989613541
#
# Total iterative time = 3.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000199 -0.000138 -0.000823
# 2 O -3.202976 -1.390291 -1.269178 -0.000179 0.001468 0.002211
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 178.6 date: Wed Apr 10 01:11:29 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 178.9
# Time prior to 1st pass: 178.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480598489 -1.52D+03 4.06D-05 8.83D-05 179.6
# d= 0,ls=0.0,diis 2 -780.1480726773 -1.28D-05 1.07D-05 1.06D-05 180.5
# d= 0,ls=0.0,diis 3 -780.1480709880 1.69D-06 7.28D-06 3.00D-05 181.3
# d= 0,ls=0.0,diis 4 -780.1480735490 -2.56D-06 1.41D-06 6.44D-07 182.0
# d= 0,ls=0.0,diis 5 -780.1480736031 -5.41D-08 4.28D-07 7.52D-08 183.2
#
#
# Total DFT energy = -780.148073603074
# One electron energy = -2540.915430357097
# Coulomb energy = 1115.352712390842
# Exchange-Corr. energy = -90.877699701381
# Nuclear repulsion energy = 736.292344064561
#
# Numeric. integr. density = 87.999989733704
#
# Total iterative time = 4.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000294 0.000022 0.000800
# 2 O -3.202976 -1.390291 -1.289178 0.000288 -0.001588 -0.002050
# 3 C -2.189662 0.567631 -0.083616 0.000000 0.000000 0.000000
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 184.0 date: Wed Apr 10 01:11:34 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 184.3
# Time prior to 1st pass: 184.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480219943 -1.52D+03 1.45D-04 2.29D-04 185.0
# d= 0,ls=0.0,diis 2 -780.1480497111 -2.77D-05 1.60D-05 1.85D-05 185.8
# d= 0,ls=0.0,diis 3 -780.1480485708 1.14D-06 7.69D-06 3.23D-05 186.6
# d= 0,ls=0.0,diis 4 -780.1480511065 -2.54D-06 1.94D-06 1.20D-06 187.4
# d= 0,ls=0.0,diis 5 -780.1480511888 -8.23D-08 8.60D-07 3.07D-07 188.1
#
#
# Total DFT energy = -780.148051188810
# One electron energy = -2541.161078721787
# Coulomb energy = 1115.471262417422
# Exchange-Corr. energy = -90.878013916318
# Nuclear repulsion energy = 736.419779031873
#
# Numeric. integr. density = 87.999989442496
#
# Total iterative time = 3.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000397 -0.000476 -0.000217
# 2 O -3.202976 -1.390291 -1.279178 -0.001514 -0.000708 -0.000081
# 3 C -2.179662 0.567631 -0.083616 0.006374 -0.000614 -0.001934
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(-) wall time: 189.1 date: Wed Apr 10 01:11:39 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 189.3
# Time prior to 1st pass: 189.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480234808 -1.52D+03 1.43D-04 2.29D-04 190.1
# d= 0,ls=0.0,diis 2 -780.1480513331 -2.79D-05 1.62D-05 1.72D-05 190.9
# d= 0,ls=0.0,diis 3 -780.1480503466 9.87D-07 7.30D-06 2.93D-05 191.8
#
#
# Total DFT energy = -780.148050346555
# One electron energy = -2541.016343916983
# Coulomb energy = 1115.402239983719
# Exchange-Corr. energy = -90.879563803159
# Nuclear repulsion energy = 736.345617389868
#
# Numeric. integr. density = 87.999989957975
#
# Total iterative time = 2.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000303 0.000359 0.000191
# 2 O -3.202976 -1.390291 -1.279178 0.001590 0.000499 0.000199
# 3 C -2.199662 0.567631 -0.083616 -0.006226 0.000450 0.001922
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(+) wall time: 192.9 date: Wed Apr 10 01:11:43 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 193.1
# Time prior to 1st pass: 193.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480173552 -1.52D+03 9.58D-05 3.00D-04 193.8
# d= 0,ls=0.0,diis 2 -780.1480481993 -3.08D-05 2.30D-05 7.72D-05 194.7
# d= 0,ls=0.0,diis 3 -780.1480421033 6.10D-06 1.65D-05 1.39D-04 196.0
# d= 0,ls=0.0,diis 4 -780.1480541462 -1.20D-05 2.78D-06 2.34D-06 196.8
# d= 0,ls=0.0,diis 5 -780.1480543393 -1.93D-07 9.86D-07 4.27D-07 197.5
#
#
# Total DFT energy = -780.148054339294
# One electron energy = -2541.068704801489
# Coulomb energy = 1115.430086844285
# Exchange-Corr. energy = -90.880353776001
# Nuclear repulsion energy = 736.370917393911
#
# Numeric. integr. density = 87.999989374031
#
# Total iterative time = 4.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000403 -0.000232 -0.000030
# 2 O -3.202976 -1.390291 -1.279178 -0.000701 -0.002009 -0.000677
# 3 C -2.189662 0.577631 -0.083616 -0.000492 0.005927 0.003275
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(-) wall time: 198.4 date: Wed Apr 10 01:11:49 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 198.7
# Time prior to 1st pass: 198.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480149932 -1.52D+03 9.58D-05 3.00D-04 199.4
# d= 0,ls=0.0,diis 2 -780.1480457183 -3.07D-05 2.31D-05 7.86D-05 200.2
# d= 0,ls=0.0,diis 3 -780.1480394657 6.25D-06 1.70D-05 1.42D-04 201.0
# d= 0,ls=0.0,diis 4 -780.1480517874 -1.23D-05 3.36D-06 2.33D-06 201.7
# d= 0,ls=0.0,diis 5 -780.1480519788 -1.91D-07 1.19D-06 4.25D-07 202.4
#
#
# Total DFT energy = -780.148051978819
# One electron energy = -2541.118305011822
# Coulomb energy = 1115.455292424211
# Exchange-Corr. energy = -90.879358476996
# Nuclear repulsion energy = 736.394319085790
#
# Numeric. integr. density = 87.999990090644
#
# Total iterative time = 3.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000309 0.000117 0.000006
# 2 O -3.202976 -1.390291 -1.279178 0.000839 0.001920 0.000878
# 3 C -2.189662 0.557631 -0.083616 0.000513 -0.006180 -0.003304
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(+) wall time: 203.4 date: Wed Apr 10 01:11:54 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 203.7
# Time prior to 1st pass: 203.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480214015 -1.52D+03 1.04D-04 2.71D-04 204.5
# d= 0,ls=0.0,diis 2 -780.1480514089 -3.00D-05 2.09D-05 5.25D-05 205.3
# d= 0,ls=0.0,diis 3 -780.1480457731 5.64D-06 1.46D-05 1.12D-04 206.1
# d= 0,ls=0.0,diis 4 -780.1480554277 -9.65D-06 2.91D-06 1.93D-06 206.8
# d= 0,ls=0.0,diis 5 -780.1480556071 -1.79D-07 8.52D-07 1.41D-07 207.5
#
#
# Total DFT energy = -780.148055607135
# One electron energy = -2541.107125969380
# Coulomb energy = 1115.451200464518
# Exchange-Corr. energy = -90.881093605379
# Nuclear repulsion energy = 736.388963503106
#
# Numeric. integr. density = 87.999989697457
#
# Total iterative time = 3.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000185 -0.000048 0.000066
# 2 O -3.202976 -1.390291 -1.279178 -0.000216 -0.000899 -0.001133
# 3 C -2.189662 0.567631 -0.073616 -0.001882 0.003201 0.005607
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(-) wall time: 208.7 date: Wed Apr 10 01:11:59 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 208.9
# Time prior to 1st pass: 208.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480210314 -1.52D+03 1.03D-04 2.70D-04 209.6
# d= 0,ls=0.0,diis 2 -780.1480508894 -2.99D-05 2.14D-05 5.35D-05 210.4
# d= 0,ls=0.0,diis 3 -780.1480450305 5.86D-06 1.48D-05 1.15D-04 211.2
# d= 0,ls=0.0,diis 4 -780.1480549993 -9.97D-06 2.71D-06 1.89D-06 211.9
# d= 0,ls=0.0,diis 5 -780.1480551757 -1.76D-07 6.60D-07 1.34D-07 212.6
#
#
# Total DFT energy = -780.148055175702
# One electron energy = -2541.079381342429
# Coulomb energy = 1115.433920860708
# Exchange-Corr. energy = -90.878600187017
# Nuclear repulsion energy = 736.376005493036
#
# Numeric. integr. density = 87.999989707795
#
# Total iterative time = 3.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000089 -0.000069 -0.000090
# 2 O -3.202976 -1.390291 -1.279178 0.000327 0.000774 0.001295
# 3 C -2.189662 0.567631 -0.093616 0.001922 -0.003370 -0.005616
# 4 O -3.216132 1.925395 1.409040 0.000000 0.000000 0.000000
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(+) wall time: 213.6 date: Wed Apr 10 01:12:04 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 213.8
# Time prior to 1st pass: 213.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480578813 -1.52D+03 5.15D-05 1.13D-04 214.5
# d= 0,ls=0.0,diis 2 -780.1480712914 -1.34D-05 9.60D-06 7.49D-06 215.3
# d= 0,ls=0.0,diis 3 -780.1480706878 6.04D-07 5.83D-06 1.39D-05 216.0
#
#
# Total DFT energy = -780.148070687769
# One electron energy = -2541.357150961539
# Coulomb energy = 1115.576172351844
# Exchange-Corr. energy = -90.881608582090
# Nuclear repulsion energy = 736.514516504016
#
# Numeric. integr. density = 87.999990115048
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000090 -0.000067 -0.000027
# 2 O -3.202976 -1.390291 -1.279178 0.000351 -0.000159 0.000014
# 3 C -2.189662 0.567631 -0.083616 -0.002546 0.001699 0.002135
# 4 O -3.206132 1.925395 1.409040 0.002400 -0.001779 -0.002521
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(-) wall time: 217.1 date: Wed Apr 10 01:12:07 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 217.4
# Time prior to 1st pass: 217.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480563618 -1.52D+03 5.32D-05 1.13D-04 218.1
# d= 0,ls=0.0,diis 2 -780.1480697285 -1.34D-05 9.86D-06 7.81D-06 219.0
# d= 0,ls=0.0,diis 3 -780.1480690310 6.97D-07 6.08D-06 1.52D-05 219.8
#
#
# Total DFT energy = -780.148069031035
# One electron energy = -2540.829748595494
# Coulomb energy = 1115.309112328992
# Exchange-Corr. energy = -90.878114180607
# Nuclear repulsion energy = 736.250681416074
#
# Numeric. integr. density = 87.999989210821
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000007 -0.000050 0.000001
# 2 O -3.202976 -1.390291 -1.279178 -0.000249 0.000007 0.000139
# 3 C -2.189662 0.567631 -0.083616 0.002652 -0.001891 -0.002152
# 4 O -3.226132 1.925395 1.409040 -0.002550 0.002102 0.002270
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(+) wall time: 220.9 date: Wed Apr 10 01:12:11 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 221.1
# Time prior to 1st pass: 221.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480478909 -1.52D+03 4.41D-05 1.36D-04 221.9
# d= 0,ls=0.0,diis 2 -780.1480619960 -1.41D-05 1.43D-05 2.21D-05 222.6
# d= 0,ls=0.0,diis 3 -780.1480602968 1.70D-06 9.32D-06 4.00D-05 224.2
# d= 0,ls=0.0,diis 4 -780.1480636406 -3.34D-06 3.40D-06 2.21D-06 224.9
# d= 0,ls=0.0,diis 5 -780.1480638357 -1.95D-07 2.86D-06 7.20D-08 225.6
#
#
# Total DFT energy = -780.148063835716
# One electron energy = -2540.844079466340
# Coulomb energy = 1115.315725112858
# Exchange-Corr. energy = -90.876693766979
# Nuclear repulsion energy = 736.256984284745
#
# Numeric. integr. density = 87.999990458113
#
# Total iterative time = 4.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000099 -0.000041 -0.000009
# 2 O -3.202976 -1.390291 -1.279178 0.000051 -0.000617 -0.000607
# 3 C -2.189662 0.567631 -0.083616 0.001789 -0.003208 -0.002572
# 4 O -3.216132 1.935395 1.409040 -0.001980 0.003742 0.003225
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(-) wall time: 226.7 date: Wed Apr 10 01:12:17 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 227.0
# Time prior to 1st pass: 227.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480510905 -1.52D+03 4.55D-05 1.37D-04 227.7
# d= 0,ls=0.0,diis 2 -780.1480653523 -1.43D-05 1.38D-05 2.16D-05 228.5
# d= 0,ls=0.0,diis 3 -780.1480637622 1.59D-06 9.32D-06 3.82D-05 229.4
# d= 0,ls=0.0,diis 4 -780.1480669394 -3.18D-06 2.49D-06 2.24D-06 230.1
# d= 0,ls=0.0,diis 5 -780.1480671488 -2.09D-07 8.42D-07 7.31D-08 230.8
#
#
# Total DFT energy = -780.148067148783
# One electron energy = -2541.342893375756
# Coulomb energy = 1115.569626712882
# Exchange-Corr. energy = -90.883004232627
# Nuclear repulsion energy = 736.508203746718
#
# Numeric. integr. density = 87.999988902198
#
# Total iterative time = 3.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000196 -0.000075 -0.000017
# 2 O -3.202976 -1.390291 -1.279178 0.000049 0.000475 0.000774
# 3 C -2.189662 0.567631 -0.083616 -0.001727 0.003016 0.002588
# 4 O -3.216132 1.915395 1.409040 0.001875 -0.003425 -0.003517
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(+) wall time: 232.2 date: Wed Apr 10 01:12:22 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 232.5
# Time prior to 1st pass: 232.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480475436 -1.52D+03 5.06D-05 1.47D-04 233.2
# d= 0,ls=0.0,diis 2 -780.1480631408 -1.56D-05 1.28D-05 2.17D-05 234.0
# d= 0,ls=0.0,diis 3 -780.1480615925 1.55D-06 9.28D-06 3.77D-05 234.8
# d= 0,ls=0.0,diis 4 -780.1480647075 -3.11D-06 2.56D-06 2.49D-06 235.5
# d= 0,ls=0.0,diis 5 -780.1480649382 -2.31D-07 6.28D-07 8.73D-08 236.2
#
#
# Total DFT energy = -780.148064938250
# One electron energy = -2540.843145046002
# Coulomb energy = 1115.314572979331
# Exchange-Corr. energy = -90.876400193332
# Nuclear repulsion energy = 736.256907321753
#
# Numeric. integr. density = 87.999990021314
#
# Total iterative time = 3.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000052 0.000008 -0.000061
# 2 O -3.202976 -1.390291 -1.279178 0.000042 -0.000756 -0.000175
# 3 C -2.189662 0.567631 -0.083616 0.002124 -0.002624 -0.003605
# 4 O -3.216132 1.925395 1.419040 -0.002429 0.003504 0.003811
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(-) wall time: 237.2 date: Wed Apr 10 01:12:27 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 237.5
# Time prior to 1st pass: 237.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480449440 -1.52D+03 5.12D-05 1.48D-04 238.2
# d= 0,ls=0.0,diis 2 -780.1480607102 -1.58D-05 1.35D-05 2.14D-05 239.0
# d= 0,ls=0.0,diis 3 -780.1480592771 1.43D-06 9.14D-06 3.59D-05 239.8
# d= 0,ls=0.0,diis 4 -780.1480622308 -2.95D-06 3.55D-06 2.52D-06 240.5
# d= 0,ls=0.0,diis 5 -780.1480624740 -2.43D-07 2.75D-06 8.97D-08 241.2
#
#
# Total DFT energy = -780.148062474035
# One electron energy = -2541.343874119905
# Coulomb energy = 1115.570806436208
# Exchange-Corr. energy = -90.883303417228
# Nuclear repulsion energy = 736.508308626890
#
# Numeric. integr. density = 87.999989354292
#
# Total iterative time = 3.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000148 -0.000125 0.000036
# 2 O -3.202976 -1.390291 -1.279178 0.000058 0.000615 0.000334
# 3 C -2.189662 0.567631 -0.083616 -0.002076 0.002481 0.003604
# 4 O -3.216132 1.925395 1.399040 0.002340 -0.003240 -0.004077
# 5 C 0.618949 0.928748 -0.842724 0.000000 0.000000 0.000000
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(+) wall time: 242.2 date: Wed Apr 10 01:12:32 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 242.5
# Time prior to 1st pass: 242.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480305061 -1.52D+03 1.46D-04 2.14D-04 243.2
# d= 0,ls=0.0,diis 2 -780.1480571553 -2.66D-05 1.41D-05 1.07D-05 244.0
# d= 0,ls=0.0,diis 3 -780.1480567321 4.23D-07 5.25D-06 1.75D-05 244.7
#
#
# Total DFT energy = -780.148056732062
# One electron energy = -2541.115162702410
# Coulomb energy = 1115.452188550212
# Exchange-Corr. energy = -90.879980668903
# Nuclear repulsion energy = 736.394898089039
#
# Numeric. integr. density = 87.999990075617
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000021 -0.000084 0.000005
# 2 O -3.202976 -1.390291 -1.279178 -0.000113 -0.000197 0.000088
# 3 C -2.189662 0.567631 -0.083616 -0.001465 -0.000149 -0.000115
# 4 O -3.216132 1.925395 1.409040 -0.000166 0.000234 0.000117
# 5 C 0.628949 0.928748 -0.842724 0.004968 0.000194 -0.000069
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(-) wall time: 245.9 date: Wed Apr 10 01:12:36 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 246.1
# Time prior to 1st pass: 246.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480321925 -1.52D+03 1.52D-04 2.14D-04 246.8
# d= 0,ls=0.0,diis 2 -780.1480588054 -2.66D-05 1.35D-05 1.12D-05 247.8
# d= 0,ls=0.0,diis 3 -780.1480583416 4.64D-07 5.53D-06 1.85D-05 248.5
#
#
# Total DFT energy = -780.148058341589
# One electron energy = -2541.071633800114
# Coulomb energy = 1115.433202588873
# Exchange-Corr. energy = -90.879800667747
# Nuclear repulsion energy = 736.370173537398
#
# Numeric. integr. density = 87.999989395919
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000075 -0.000033 -0.000031
# 2 O -3.202976 -1.390291 -1.279178 0.000216 0.000052 0.000070
# 3 C -2.189662 0.567631 -0.083616 0.001623 -0.000072 0.000042
# 4 O -3.216132 1.925395 1.409040 0.000013 0.000122 -0.000327
# 5 C 0.608949 0.928748 -0.842724 -0.004815 -0.000242 0.000300
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(+) wall time: 249.7 date: Wed Apr 10 01:12:40 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 250.0
# Time prior to 1st pass: 250.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480273414 -1.52D+03 1.05D-04 2.89D-04 250.7
# d= 0,ls=0.0,diis 2 -780.1480556722 -2.83D-05 1.94D-05 3.81D-05 251.5
# d= 0,ls=0.0,diis 3 -780.1480548047 8.67D-07 9.43D-06 4.88D-05 252.2
#
#
# Total DFT energy = -780.148054804732
# One electron energy = -2541.065629436683
# Coulomb energy = 1115.425690914173
# Exchange-Corr. energy = -90.879052270053
# Nuclear repulsion energy = 736.370935987831
#
# Numeric. integr. density = 87.999989379335
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000070 -0.000060 -0.000068
# 2 O -3.202976 -1.390291 -1.279178 -0.000229 -0.000157 0.000041
# 3 C -2.189662 0.567631 -0.083616 -0.000134 -0.000757 0.000229
# 4 O -3.216132 1.925395 1.409040 0.000180 0.000153 -0.000333
# 5 C 0.618949 0.938748 -0.842724 0.000337 0.005161 0.000051
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(-) wall time: 253.5 date: Wed Apr 10 01:12:44 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 253.8
# Time prior to 1st pass: 253.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480271631 -1.52D+03 1.05D-04 2.87D-04 254.6
# d= 0,ls=0.0,diis 2 -780.1480552708 -2.81D-05 1.93D-05 3.87D-05 255.4
# d= 0,ls=0.0,diis 3 -780.1480543772 8.94D-07 9.65D-06 5.00D-05 256.2
#
#
# Total DFT energy = -780.148054377212
# One electron energy = -2541.121473681982
# Coulomb energy = 1115.459771501260
# Exchange-Corr. energy = -90.880713483902
# Nuclear repulsion energy = 736.394361287412
#
# Numeric. integr. density = 87.999990104441
#
# Total iterative time = 2.5s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000026 -0.000057 0.000043
# 2 O -3.202976 -1.390291 -1.279178 0.000332 0.000009 0.000116
# 3 C -2.189662 0.567631 -0.083616 0.000239 0.000525 -0.000284
# 4 O -3.216132 1.925395 1.409040 -0.000334 0.000204 0.000123
# 5 C 0.618949 0.918748 -0.842724 -0.000106 -0.005085 0.000153
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(+) wall time: 257.7 date: Wed Apr 10 01:12:48 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 258.1
# Time prior to 1st pass: 258.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480272606 -1.52D+03 1.04D-04 2.73D-04 258.8
# d= 0,ls=0.0,diis 2 -780.1480550331 -2.78D-05 1.65D-05 3.35D-05 259.6
# d= 0,ls=0.0,diis 3 -780.1480539571 1.08D-06 8.27D-06 4.79D-05 260.5
# d= 0,ls=0.0,diis 4 -780.1480573112 -3.35D-06 1.48D-06 4.75D-07 261.2
# d= 0,ls=0.0,diis 5 -780.1480573194 -8.17D-09 2.50D-06 2.33D-07 261.9
#
#
# Total DFT energy = -780.148057319418
# One electron energy = -2541.119189602331
# Coulomb energy = 1115.454788075324
# Exchange-Corr. energy = -90.879149209321
# Nuclear repulsion energy = 736.395493416910
#
# Numeric. integr. density = 87.999990377597
#
# Total iterative time = 3.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000034 -0.000116 -0.000005
# 2 O -3.202976 -1.390291 -1.279178 -0.000148 -0.000201 0.000113
# 3 C -2.189662 0.567631 -0.083616 0.000262 0.000140 -0.000771
# 4 O -3.216132 1.925395 1.409040 0.000169 0.000032 -0.000113
# 5 C 0.618949 0.928748 -0.832724 -0.000070 -0.000104 0.005072
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(-) wall time: 263.1 date: Wed Apr 10 01:12:53 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 263.3
# Time prior to 1st pass: 263.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480292209 -1.52D+03 1.04D-04 2.75D-04 264.1
# d= 0,ls=0.0,diis 2 -780.1480571800 -2.80D-05 1.52D-05 3.28D-05 264.8
# d= 0,ls=0.0,diis 3 -780.1480561639 1.02D-06 8.22D-06 4.65D-05 265.5
# d= 0,ls=0.0,diis 4 -780.1480594007 -3.24D-06 1.49D-06 4.64D-07 266.3
# d= 0,ls=0.0,diis 5 -780.1480594208 -2.01D-08 7.75D-07 2.23D-07 267.0
#
#
# Total DFT energy = -780.148059420789
# One electron energy = -2541.067827758838
# Coulomb energy = 1115.430584190754
# Exchange-Corr. energy = -90.880555473648
# Nuclear repulsion energy = 736.369739620942
#
# Numeric. integr. density = 87.999989052352
#
# Total iterative time = 3.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000062 -0.000000 -0.000021
# 2 O -3.202976 -1.390291 -1.279178 0.000246 0.000051 0.000042
# 3 C -2.189662 0.567631 -0.083616 -0.000155 -0.000366 0.000719
# 4 O -3.216132 1.925395 1.409040 -0.000321 0.000323 -0.000098
# 5 C 0.618949 0.928748 -0.852724 0.000295 0.000031 -0.004952
# 6 F 1.033723 0.120449 -3.233398 0.000000 0.000000 0.000000
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(+) wall time: 268.1 date: Wed Apr 10 01:12:58 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 268.3
# Time prior to 1st pass: 268.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480731159 -1.52D+03 4.73D-05 4.08D-05 269.1
# d= 0,ls=0.0,diis 2 -780.1480798133 -6.70D-06 7.64D-06 7.83D-07 270.5
# d= 0,ls=0.0,diis 3 -780.1480798330 -1.97D-08 2.98D-06 9.69D-07 271.2
#
#
# Total DFT energy = -780.148079833006
# One electron energy = -2541.017654440295
# Coulomb energy = 1115.404997794841
# Exchange-Corr. energy = -90.879435127039
# Nuclear repulsion energy = 736.344011939487
#
# Numeric. integr. density = 87.999989811932
#
# Total iterative time = 2.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000030 -0.000044 -0.000015
# 2 O -3.202976 -1.390291 -1.279178 0.000009 -0.000067 0.000105
# 3 C -2.189662 0.567631 -0.083616 0.000099 -0.000063 0.000294
# 4 O -3.216132 1.925395 1.409040 -0.000192 0.000212 -0.000071
# 5 C 0.618949 0.928748 -0.842724 -0.000704 0.000025 0.000467
# 6 F 1.043723 0.120449 -3.233398 0.000712 -0.000003 -0.000488
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(-) wall time: 272.4 date: Wed Apr 10 01:13:03 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 272.7
# Time prior to 1st pass: 272.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480728588 -1.52D+03 4.81D-05 4.08D-05 273.4
# d= 0,ls=0.0,diis 2 -780.1480795935 -6.73D-06 6.25D-06 7.53D-07 274.2
# d= 0,ls=0.0,diis 3 -780.1480796094 -1.59D-08 1.65D-06 8.55D-07 275.0
#
#
# Total DFT energy = -780.148079609368
# One electron energy = -2541.168825289736
# Coulomb energy = 1115.480194440881
# Exchange-Corr. energy = -90.880292363875
# Nuclear repulsion energy = 736.420843603361
#
# Numeric. integr. density = 87.999989534880
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000067 -0.000073 -0.000011
# 2 O -3.202976 -1.390291 -1.279178 0.000092 -0.000083 0.000051
# 3 C -2.189662 0.567631 -0.083616 0.000013 -0.000161 -0.000352
# 4 O -3.216132 1.925395 1.409040 0.000037 0.000143 -0.000139
# 5 C 0.618949 0.928748 -0.842724 0.000895 -0.000052 -0.000268
# 6 F 1.023723 0.120449 -3.233398 -0.000736 0.000207 0.000399
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(+) wall time: 276.2 date: Wed Apr 10 01:13:06 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 276.4
# Time prior to 1st pass: 276.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480699297 -1.52D+03 3.81D-05 4.75D-05 277.2
# d= 0,ls=0.0,diis 2 -780.1480771019 -7.17D-06 4.79D-06 2.37D-06 277.9
# d= 0,ls=0.0,diis 3 -780.1480770278 7.40D-08 2.66D-06 3.69D-06 278.7
#
#
# Total DFT energy = -780.148077027811
# One electron energy = -2541.165751921004
# Coulomb energy = 1115.477702978086
# Exchange-Corr. energy = -90.880857030904
# Nuclear repulsion energy = 736.420828946012
#
# Numeric. integr. density = 87.999989107175
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000036 -0.000053 -0.000007
# 2 O -3.202976 -1.390291 -1.279178 0.000045 -0.000041 0.000119
# 3 C -2.189662 0.567631 -0.083616 0.000053 -0.000138 -0.000128
# 4 O -3.216132 1.925395 1.409040 -0.000073 0.000204 -0.000086
# 5 C 0.618949 0.928748 -0.842724 0.000198 -0.000764 -0.000343
# 6 F 1.033723 0.130449 -3.233398 -0.000119 0.001122 0.000879
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(-) wall time: 279.9 date: Wed Apr 10 01:13:10 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 280.1
# Time prior to 1st pass: 280.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480720500 -1.52D+03 3.80D-05 4.74D-05 280.8
# d= 0,ls=0.0,diis 2 -780.1480792134 -7.16D-06 7.08D-06 2.40D-06 281.6
# d= 0,ls=0.0,diis 3 -780.1480791246 8.89D-08 3.55D-06 3.73D-06 282.5
#
#
# Total DFT energy = -780.148079124569
# One electron energy = -2541.020588559661
# Coulomb energy = 1115.407410368404
# Exchange-Corr. energy = -90.878872588027
# Nuclear repulsion energy = 736.343971654715
#
# Numeric. integr. density = 87.999990234735
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000060 -0.000064 -0.000019
# 2 O -3.202976 -1.390291 -1.279178 0.000057 -0.000107 0.000038
# 3 C -2.189662 0.567631 -0.083616 0.000057 -0.000088 0.000073
# 4 O -3.216132 1.925395 1.409040 -0.000083 0.000153 -0.000124
# 5 C 0.618949 0.928748 -0.842724 -0.000004 0.000739 0.000539
# 6 F 1.033723 0.110449 -3.233398 0.000095 -0.000913 -0.000962
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(+) wall time: 283.7 date: Wed Apr 10 01:13:14 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 283.9
# Time prior to 1st pass: 283.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480534578 -1.52D+03 4.64D-05 1.22D-04 284.6
# d= 0,ls=0.0,diis 2 -780.1480659464 -1.25D-05 7.97D-06 1.40D-05 285.9
# d= 0,ls=0.0,diis 3 -780.1480658537 9.27D-08 4.77D-06 1.47D-05 286.8
#
#
# Total DFT energy = -780.148065853663
# One electron energy = -2541.560849011985
# Coulomb energy = 1115.673968868651
# Exchange-Corr. energy = -90.882087169213
# Nuclear repulsion energy = 736.620901458884
#
# Numeric. integr. density = 87.999989530466
#
# Total iterative time = 3.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000049 -0.000059 -0.000005
# 2 O -3.202976 -1.390291 -1.279178 0.000094 -0.000022 0.000128
# 3 C -2.189662 0.567631 -0.083616 0.000010 -0.000312 -0.000330
# 4 O -3.216132 1.925395 1.409040 0.000018 0.000203 -0.000107
# 5 C 0.618949 0.928748 -0.842724 0.000454 -0.000320 -0.002471
# 6 F 1.033723 0.120449 -3.223398 -0.000469 0.001038 0.003364
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(-) wall time: 288.2 date: Wed Apr 10 01:13:18 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 288.4
# Time prior to 1st pass: 288.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480530907 -1.52D+03 4.58D-05 1.20D-04 289.2
# d= 0,ls=0.0,diis 2 -780.1480654057 -1.23D-05 9.95D-06 1.41D-05 289.9
# d= 0,ls=0.0,diis 3 -780.1480652846 1.21D-07 5.50D-06 1.50D-05 290.7
#
#
# Total DFT energy = -780.148065284649
# One electron energy = -2540.627476335056
# Coulomb energy = 1115.212039455336
# Exchange-Corr. energy = -90.877672727284
# Nuclear repulsion energy = 736.145044322355
#
# Numeric. integr. density = 87.999989840131
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000047 -0.000058 -0.000020
# 2 O -3.202976 -1.390291 -1.279178 0.000007 -0.000126 0.000029
# 3 C -2.189662 0.567631 -0.083616 0.000102 0.000083 0.000271
# 4 O -3.216132 1.925395 1.409040 -0.000172 0.000154 -0.000103
# 5 C 0.618949 0.928748 -0.842724 -0.000245 0.000264 0.002580
# 6 F 1.033723 0.120449 -3.243398 0.000427 -0.000795 -0.003357
# 7 F 1.172950 3.413649 -0.730820 0.000000 0.000000 0.000000
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(+) wall time: 292.0 date: Wed Apr 10 01:13:22 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 292.4
# Time prior to 1st pass: 292.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480723722 -1.52D+03 5.55D-05 4.34D-05 293.1
# d= 0,ls=0.0,diis 2 -780.1480792606 -6.89D-06 7.59D-06 9.21D-07 293.9
# d= 0,ls=0.0,diis 3 -780.1480793083 -4.77D-08 3.04D-06 7.66D-07 294.7
#
#
# Total DFT energy = -780.148079308336
# One electron energy = -2541.007891695374
# Coulomb energy = 1115.400560530907
# Exchange-Corr. energy = -90.879319479948
# Nuclear repulsion energy = 736.338571336079
#
# Numeric. integr. density = 87.999989647888
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000042 -0.000060 -0.000032
# 2 O -3.202976 -1.390291 -1.279178 -0.000039 -0.000097 0.000093
# 3 C -2.189662 0.567631 -0.083616 -0.000005 -0.000507 0.000014
# 4 O -3.216132 1.925395 1.409040 -0.000081 0.000165 -0.000138
# 5 C 0.618949 0.928748 -0.842724 -0.000749 -0.000489 0.000173
# 6 F 1.033723 0.120449 -3.233398 0.000090 0.000125 -0.000077
# 7 F 1.182950 3.413649 -0.730820 0.000817 0.000681 0.000094
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(-) wall time: 295.9 date: Wed Apr 10 01:13:26 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 296.2
# Time prior to 1st pass: 296.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480723943 -1.52D+03 5.54D-05 4.35D-05 297.0
# d= 0,ls=0.0,diis 2 -780.1480793215 -6.93D-06 6.21D-06 8.48D-07 297.9
# d= 0,ls=0.0,diis 3 -780.1480793681 -4.66D-08 1.48D-06 5.72D-07 299.0
#
#
# Total DFT energy = -780.148079368083
# One electron energy = -2541.178541106022
# Coulomb energy = 1115.484595413743
# Exchange-Corr. energy = -90.880407572897
# Nuclear repulsion energy = 736.426273897093
#
# Numeric. integr. density = 87.999989708810
#
# Total iterative time = 2.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000053 -0.000057 0.000006
# 2 O -3.202976 -1.390291 -1.279178 0.000139 -0.000049 0.000065
# 3 C -2.189662 0.567631 -0.083616 0.000119 0.000279 -0.000077
# 4 O -3.216132 1.925395 1.409040 -0.000075 0.000195 -0.000069
# 5 C 0.618949 0.928748 -0.842724 0.000941 0.000464 0.000024
# 6 F 1.033723 0.120449 -3.233398 -0.000116 0.000081 -0.000010
# 7 F 1.162950 3.413649 -0.730820 -0.000807 -0.000654 0.000100
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(+) wall time: 300.2 date: Wed Apr 10 01:13:30 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 300.4
# Time prior to 1st pass: 300.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480511036 -1.52D+03 4.81D-05 1.28D-04 301.1
# d= 0,ls=0.0,diis 2 -780.1480638469 -1.27D-05 1.22D-05 1.48D-05 301.9
# d= 0,ls=0.0,diis 3 -780.1480637123 1.35D-07 6.31D-06 1.57D-05 302.8
#
#
# Total DFT energy = -780.148063712325
# One electron energy = -2540.619489674876
# Coulomb energy = 1115.207896431269
# Exchange-Corr. energy = -90.877461236687
# Nuclear repulsion energy = 736.140990767969
#
# Numeric. integr. density = 87.999990324097
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000029 -0.000061 -0.000025
# 2 O -3.202976 -1.390291 -1.279178 -0.000022 -0.000053 0.000131
# 3 C -2.189662 0.567631 -0.083616 0.000036 -0.000464 -0.000137
# 4 O -3.216132 1.925395 1.409040 -0.000100 0.000265 -0.000075
# 5 C 0.618949 0.928748 -0.842724 -0.000358 -0.002589 0.000341
# 6 F 1.033723 0.120449 -3.233398 -0.000033 -0.000281 -0.000438
# 7 F 1.172950 3.423649 -0.730820 0.000650 0.003678 0.000240
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(-) wall time: 304.0 date: Wed Apr 10 01:13:34 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 304.2
# Time prior to 1st pass: 304.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480508594 -1.52D+03 4.80D-05 1.31D-04 305.0
# d= 0,ls=0.0,diis 2 -780.1480637893 -1.29D-05 1.14D-05 1.45D-05 305.8
# d= 0,ls=0.0,diis 3 -780.1480636977 9.16D-08 5.84D-06 1.51D-05 306.6
#
#
# Total DFT energy = -780.148063697725
# One electron energy = -2541.568997323075
# Coulomb energy = 1115.678181555907
# Exchange-Corr. energy = -90.882302153817
# Nuclear repulsion energy = 736.625054223259
#
# Numeric. integr. density = 87.999989100578
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000067 -0.000056 -0.000001
# 2 O -3.202976 -1.390291 -1.279178 0.000124 -0.000095 0.000025
# 3 C -2.189662 0.567631 -0.083616 0.000077 0.000240 0.000082
# 4 O -3.216132 1.925395 1.409040 -0.000055 0.000091 -0.000135
# 5 C 0.618949 0.928748 -0.842724 0.000577 0.002668 -0.000142
# 6 F 1.033723 0.120449 -3.233398 0.000008 0.000492 0.000355
# 7 F 1.172950 3.403649 -0.730820 -0.000668 -0.003767 -0.000053
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(+) wall time: 307.8 date: Wed Apr 10 01:13:38 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 308.1
# Time prior to 1st pass: 308.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480720879 -1.52D+03 4.22D-05 3.89D-05 308.8
# d= 0,ls=0.0,diis 2 -780.1480787625 -6.67D-06 6.89D-06 9.64D-07 309.5
# d= 0,ls=0.0,diis 3 -780.1480787569 5.57D-09 3.26D-06 1.24D-06 310.3
#
#
# Total DFT energy = -780.148078756911
# One electron energy = -2541.147680948702
# Coulomb energy = 1115.469811758936
# Exchange-Corr. energy = -90.879511954408
# Nuclear repulsion energy = 736.409302387263
#
# Numeric. integr. density = 87.999990315055
#
# Total iterative time = 2.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000047 -0.000054 -0.000010
# 2 O -3.202976 -1.390291 -1.279178 0.000073 -0.000054 0.000089
# 3 C -2.189662 0.567631 -0.083616 0.000080 -0.000099 -0.000004
# 4 O -3.216132 1.925395 1.409040 -0.000082 0.000215 -0.000080
# 5 C 0.618949 0.928748 -0.842724 0.000087 0.000036 -0.000606
# 6 F 1.033723 0.120449 -3.233398 -0.000080 -0.000436 -0.000160
# 7 F 1.172950 3.413649 -0.720820 0.000004 0.000171 0.000826
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(-) wall time: 311.6 date: Wed Apr 10 01:13:42 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 311.8
# Time prior to 1st pass: 311.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480739270 -1.52D+03 4.22D-05 3.89D-05 312.5
# d= 0,ls=0.0,diis 2 -780.1480805959 -6.67D-06 4.10D-06 9.29D-07 313.3
# d= 0,ls=0.0,diis 3 -780.1480806099 -1.40D-08 1.68D-06 1.11D-06 314.1
#
#
# Total DFT energy = -780.148080609909
# One electron energy = -2541.038520337124
# Coulomb energy = 1115.415247405725
# Exchange-Corr. energy = -90.880216996987
# Nuclear repulsion energy = 736.355409318476
#
# Numeric. integr. density = 87.999988994604
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000049 -0.000063 -0.000015
# 2 O -3.202976 -1.390291 -1.279178 0.000028 -0.000095 0.000068
# 3 C -2.189662 0.567631 -0.083616 0.000031 -0.000129 -0.000052
# 4 O -3.216132 1.925395 1.409040 -0.000072 0.000142 -0.000130
# 5 C 0.618949 0.928748 -0.842724 0.000105 -0.000070 0.000804
# 6 F 1.033723 0.120449 -3.233398 0.000055 0.000648 0.000073
# 7 F 1.172950 3.413649 -0.740820 0.000008 -0.000138 -0.000636
# 8 C 2.479834 -0.482148 0.932117 0.000000 0.000000 0.000000
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 1(+) wall time: 315.5 date: Wed Apr 10 01:13:46 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 315.7
# Time prior to 1st pass: 315.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480260301 -1.52D+03 8.28D-05 2.47D-04 316.5
# d= 0,ls=0.0,diis 2 -780.1480554169 -2.94D-05 1.36D-05 3.05D-05 317.2
# d= 0,ls=0.0,diis 3 -780.1480545354 8.82D-07 8.01D-06 4.19D-05 318.0
#
#
# Total DFT energy = -780.148054535398
# One electron energy = -2541.030503066522
# Coulomb energy = 1115.409730494962
# Exchange-Corr. energy = -90.878819407045
# Nuclear repulsion energy = 736.351537443207
#
# Numeric. integr. density = 87.999989426567
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000068 -0.000070 -0.000007
# 2 O -3.202976 -1.390291 -1.279178 0.000064 -0.000096 0.000066
# 3 C -2.189662 0.567631 -0.083616 -0.000217 0.000029 -0.000136
# 4 O -3.216132 1.925395 1.409040 -0.000049 0.000163 -0.000092
# 5 C 0.618949 0.928748 -0.842724 -0.001012 0.000440 -0.000480
# 6 F 1.033723 0.120449 -3.233398 0.000031 0.000065 0.000099
# 7 F 1.172950 3.413649 -0.730820 0.000052 -0.000147 0.000181
# 8 C 2.489834 -0.482148 0.932117 0.005212 -0.000125 0.000367
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 1(-) wall time: 319.3 date: Wed Apr 10 01:13:50 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 319.8
# Time prior to 1st pass: 319.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480400958 -1.52D+03 8.27D-05 2.45D-04 320.5
# d= 0,ls=0.0,diis 2 -780.1480692716 -2.92D-05 1.40D-05 3.11D-05 321.3
# d= 0,ls=0.0,diis 3 -780.1480683539 9.18D-07 8.34D-06 4.31D-05 322.2
#
#
# Total DFT energy = -780.148068353853
# One electron energy = -2541.156553783388
# Coulomb energy = 1115.475768052236
# Exchange-Corr. energy = -90.880960897875
# Nuclear repulsion energy = 736.413678275173
#
# Numeric. integr. density = 88.000012789173
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000010 -0.000042 -0.000022
# 2 O -3.202976 -1.390291 -1.279178 0.000043 -0.000031 0.000110
# 3 C -2.189662 0.567631 -0.083616 0.000312 -0.000281 0.000073
# 4 O -3.216132 1.925395 1.409040 -0.000105 0.000188 -0.000123
# 5 C 0.618949 0.928748 -0.842724 0.001208 -0.000485 0.000719
# 6 F 1.033723 0.120449 -3.233398 -0.000049 0.000133 -0.000217
# 7 F 1.172950 3.413649 -0.730820 -0.000036 0.000196 0.000010
# 8 C 2.469834 -0.482148 0.932117 -0.005102 0.000316 -0.000649
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 2(+) wall time: 323.4 date: Wed Apr 10 01:13:54 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 323.6
# Time prior to 1st pass: 323.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480215043 -1.52D+03 7.90D-05 2.50D-04 324.4
# d= 0,ls=0.0,diis 2 -780.1480512157 -2.97D-05 1.60D-05 3.34D-05 325.2
# d= 0,ls=0.0,diis 3 -780.1480504900 7.26D-07 9.76D-06 4.15D-05 326.0
#
#
# Total DFT energy = -780.148050489958
# One electron energy = -2541.138977266047
# Coulomb energy = 1115.465781607810
# Exchange-Corr. energy = -90.880271876031
# Nuclear repulsion energy = 736.405417044310
#
# Numeric. integr. density = 87.999989350109
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000042 -0.000060 -0.000013
# 2 O -3.202976 -1.390291 -1.279178 0.000004 -0.000159 0.000071
# 3 C -2.189662 0.567631 -0.083616 0.000167 0.000095 -0.000060
# 4 O -3.216132 1.925395 1.409040 -0.000125 0.000139 -0.000097
# 5 C 0.618949 0.928748 -0.842724 0.000330 -0.000728 0.000508
# 6 F 1.033723 0.120449 -3.233398 -0.000043 0.000137 -0.000251
# 7 F 1.172950 3.413649 -0.730820 0.000152 -0.000474 0.000274
# 8 C 2.479834 -0.472148 0.932117 -0.000215 0.005855 -0.000500
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 2(-) wall time: 327.2 date: Wed Apr 10 01:13:57 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 327.7
# Time prior to 1st pass: 327.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480362972 -1.52D+03 7.86D-05 2.52D-04 328.4
# d= 0,ls=0.0,diis 2 -780.1480661230 -2.98D-05 1.54D-05 3.42D-05 329.2
# d= 0,ls=0.0,diis 3 -780.1480654250 6.98D-07 9.65D-06 4.19D-05 330.7
#
#
# Total DFT energy = -780.148065424962
# One electron energy = -2541.048113831451
# Coulomb energy = 1115.419775622669
# Exchange-Corr. energy = -90.879525673810
# Nuclear repulsion energy = 736.359798457629
#
# Numeric. integr. density = 88.000012944692
#
# Total iterative time = 3.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000037 -0.000052 -0.000016
# 2 O -3.202976 -1.390291 -1.279178 0.000102 0.000032 0.000104
# 3 C -2.189662 0.567631 -0.083616 -0.000077 -0.000344 -0.000006
# 4 O -3.216132 1.925395 1.409040 -0.000027 0.000212 -0.000118
# 5 C 0.618949 0.928748 -0.842724 -0.000138 0.000693 -0.000277
# 6 F 1.033723 0.120449 -3.233398 0.000025 0.000060 0.000132
# 7 F 1.172950 3.413649 -0.730820 -0.000135 0.000517 -0.000080
# 8 C 2.479834 -0.492148 0.932117 0.000223 -0.005804 0.000272
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 3(+) wall time: 335.0 date: Wed Apr 10 01:14:05 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 335.2
# Time prior to 1st pass: 335.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480281793 -1.52D+03 8.57D-05 2.49D-04 335.9
# d= 0,ls=0.0,diis 2 -780.1480576358 -2.95D-05 1.52D-05 3.38D-05 336.7
# d= 0,ls=0.0,diis 3 -780.1480568698 7.66D-07 7.91D-06 4.38D-05 337.9
#
#
# Total DFT energy = -780.148056869790
# One electron energy = -2541.053378757043
# Coulomb energy = 1115.419361044666
# Exchange-Corr. energy = -90.878779308214
# Nuclear repulsion energy = 736.364740150802
#
# Numeric. integr. density = 87.999989247352
#
# Total iterative time = 2.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000065 -0.000055 -0.000009
# 2 O -3.202976 -1.390291 -1.279178 0.000099 -0.000081 0.000038
# 3 C -2.189662 0.567631 -0.083616 -0.000083 -0.000122 0.000242
# 4 O -3.216132 1.925395 1.409040 -0.000014 0.000155 -0.000224
# 5 C 0.618949 0.928748 -0.842724 -0.000148 0.000378 -0.000746
# 6 F 1.033723 0.120449 -3.233398 -0.000165 0.000148 -0.000499
# 7 F 1.172950 3.413649 -0.730820 -0.000017 -0.000043 0.000115
# 8 C 2.479834 -0.482148 0.942117 0.000534 -0.000273 0.004870
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 3(-) wall time: 339.3 date: Wed Apr 10 01:14:09 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 339.6
# Time prior to 1st pass: 339.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480394205 -1.52D+03 8.64D-05 2.48D-04 340.3
# d= 0,ls=0.0,diis 2 -780.1480687300 -2.93D-05 1.37D-05 3.42D-05 341.2
# d= 0,ls=0.0,diis 3 -780.1480679275 8.03D-07 7.80D-06 4.46D-05 342.0
#
#
# Total DFT energy = -780.148067927518
# One electron energy = -2541.133603170761
# Coulomb energy = 1115.466108369767
# Exchange-Corr. energy = -90.881003695386
# Nuclear repulsion energy = 736.400430568862
#
# Numeric. integr. density = 88.000013134382
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000013 -0.000057 -0.000021
# 2 O -3.202976 -1.390291 -1.279178 0.000007 -0.000046 0.000137
# 3 C -2.189662 0.567631 -0.083616 0.000172 -0.000127 -0.000306
# 4 O -3.216132 1.925395 1.409040 -0.000139 0.000196 0.000008
# 5 C 0.618949 0.928748 -0.842724 0.000348 -0.000423 0.000977
# 6 F 1.033723 0.120449 -3.233398 0.000148 0.000049 0.000388
# 7 F 1.172950 3.413649 -0.730820 0.000033 0.000092 0.000076
# 8 C 2.479834 -0.482148 0.922117 -0.000502 0.000489 -0.005048
# 9 F 4.881819 -0.054838 0.127916 0.000000 0.000000 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 1(+) wall time: 343.3 date: Wed Apr 10 01:14:13 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 343.5
# Time prior to 1st pass: 343.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480552945 -1.52D+03 4.24D-05 1.17D-04 344.2
# d= 0,ls=0.0,diis 2 -780.1480679104 -1.26D-05 8.60D-06 1.12D-05 345.0
# d= 0,ls=0.0,diis 3 -780.1480677415 1.69D-07 4.58D-06 1.31D-05 345.8
#
#
# Total DFT energy = -780.148067741531
# One electron energy = -2540.613731011333
# Coulomb energy = 1115.204032642584
# Exchange-Corr. energy = -90.877505701881
# Nuclear repulsion energy = 736.139136329100
#
# Numeric. integr. density = 87.999990072463
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000034 -0.000059 -0.000011
# 2 O -3.202976 -1.390291 -1.279178 0.000021 -0.000078 0.000087
# 3 C -2.189662 0.567631 -0.083616 0.000119 -0.000071 -0.000111
# 4 O -3.216132 1.925395 1.409040 -0.000103 0.000176 -0.000084
# 5 C 0.618949 0.928748 -0.842724 -0.000456 -0.000114 0.000282
# 6 F 1.033723 0.120449 -3.233398 0.000032 0.000103 -0.000074
# 7 F 1.172950 3.413649 -0.730820 0.000054 0.000045 0.000084
# 8 C 2.479834 -0.482148 0.932117 -0.002094 -0.000005 0.000145
# 9 F 4.891819 -0.054838 0.127916 0.003007 0.000434 -0.000834
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 1(-) wall time: 347.4 date: Wed Apr 10 01:14:18 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 347.7
# Time prior to 1st pass: 347.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480536500 -1.52D+03 4.12D-05 1.19D-04 348.4
# d= 0,ls=0.0,diis 2 -780.1480664279 -1.28D-05 7.20D-06 1.11D-05 349.9
# d= 0,ls=0.0,diis 3 -780.1480662814 1.46D-07 4.35D-06 1.27D-05 350.7
#
#
# Total DFT energy = -780.148066281436
# One electron energy = -2541.574803132358
# Coulomb energy = 1115.682087429299
# Exchange-Corr. energy = -90.882252248079
# Nuclear repulsion energy = 736.626901669702
#
# Numeric. integr. density = 87.999989273975
#
# Total iterative time = 3.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000062 -0.000058 -0.000015
# 2 O -3.202976 -1.390291 -1.279178 0.000080 -0.000070 0.000070
# 3 C -2.189662 0.567631 -0.083616 -0.000010 -0.000156 0.000057
# 4 O -3.216132 1.925395 1.409040 -0.000051 0.000181 -0.000126
# 5 C 0.618949 0.928748 -0.842724 0.000658 0.000087 -0.000086
# 6 F 1.033723 0.120449 -3.233398 -0.000057 0.000104 -0.000015
# 7 F 1.172950 3.413649 -0.730820 -0.000045 -0.000013 0.000107
# 8 C 2.479834 -0.482148 0.932117 0.002265 0.000221 -0.000377
# 9 F 4.871819 -0.054838 0.127916 -0.003207 -0.000494 0.000876
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 2(+) wall time: 352.1 date: Wed Apr 10 01:14:22 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 352.3
# Time prior to 1st pass: 352.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480729822 -1.52D+03 3.59D-05 3.85D-05 353.1
# d= 0,ls=0.0,diis 2 -780.1480795009 -6.52D-06 7.76D-06 9.22D-07 353.9
# d= 0,ls=0.0,diis 3 -780.1480795350 -3.40D-08 2.95D-06 9.71D-07 354.6
#
#
# Total DFT energy = -780.148079534960
# One electron energy = -2541.076063989881
# Coulomb energy = 1115.434798566473
# Exchange-Corr. energy = -90.879319138745
# Nuclear repulsion energy = 736.372505027193
#
# Numeric. integr. density = 87.999989744294
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000047 -0.000057 -0.000013
# 2 O -3.202976 -1.390291 -1.279178 0.000065 -0.000051 0.000083
# 3 C -2.189662 0.567631 -0.083616 0.000034 -0.000162 -0.000017
# 4 O -3.216132 1.925395 1.409040 -0.000069 0.000188 -0.000109
# 5 C 0.618949 0.928748 -0.842724 0.000216 0.000013 0.000065
# 6 F 1.033723 0.120449 -3.233398 -0.000017 0.000113 -0.000028
# 7 F 1.172950 3.413649 -0.730820 0.000026 0.000057 0.000091
# 8 C 2.479834 -0.482148 0.932117 -0.000117 -0.000701 -0.000022
# 9 F 4.881819 -0.044838 0.127916 0.000414 0.000796 -0.000088
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 2(-) wall time: 356.4 date: Wed Apr 10 01:14:27 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 356.7
# Time prior to 1st pass: 356.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480724876 -1.52D+03 3.59D-05 3.85D-05 357.4
# d= 0,ls=0.0,diis 2 -780.1480790163 -6.53D-06 7.53D-06 8.63D-07 359.0
# d= 0,ls=0.0,diis 3 -780.1480790580 -4.17D-08 3.15D-06 7.92D-07 359.8
#
#
# Total DFT energy = -780.148079058028
# One electron energy = -2541.110133265668
# Coulomb energy = 1115.450248906931
# Exchange-Corr. energy = -90.880406919929
# Nuclear repulsion energy = 736.392212220638
#
# Numeric. integr. density = 87.999989611560
#
# Total iterative time = 3.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000049 -0.000060 -0.000013
# 2 O -3.202976 -1.390291 -1.279178 0.000036 -0.000097 0.000074
# 3 C -2.189662 0.567631 -0.083616 0.000076 -0.000065 -0.000040
# 4 O -3.216132 1.925395 1.409040 -0.000086 0.000168 -0.000101
# 5 C 0.618949 0.928748 -0.842724 -0.000024 -0.000042 0.000133
# 6 F 1.033723 0.120449 -3.233398 -0.000008 0.000095 -0.000060
# 7 F 1.172950 3.413649 -0.730820 -0.000015 -0.000026 0.000101
# 8 C 2.479834 -0.482148 0.932117 0.000203 0.000903 -0.000183
# 9 F 4.881819 -0.064838 0.127916 -0.000526 -0.000840 0.000096
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 3(+) wall time: 361.1 date: Wed Apr 10 01:14:31 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 361.3
# Time prior to 1st pass: 361.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480710163 -1.52D+03 4.10D-05 4.58D-05 362.1
# d= 0,ls=0.0,diis 2 -780.1480779921 -6.98D-06 7.06D-06 3.03D-06 362.9
# d= 0,ls=0.0,diis 3 -780.1480778985 9.36D-08 3.07D-06 4.81D-06 363.6
#
#
# Total DFT energy = -780.148077898539
# One electron energy = -2541.169601892655
# Coulomb energy = 1115.480054751114
# Exchange-Corr. energy = -90.880905016711
# Nuclear repulsion energy = 736.422374259713
#
# Numeric. integr. density = 87.999989493683
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000046 -0.000059 -0.000013
# 2 O -3.202976 -1.390291 -1.279178 0.000043 -0.000074 0.000086
# 3 C -2.189662 0.567631 -0.083616 0.000071 -0.000110 -0.000072
# 4 O -3.216132 1.925395 1.409040 -0.000090 0.000183 -0.000083
# 5 C 0.618949 0.928748 -0.842724 -0.000022 -0.000024 0.000128
# 6 F 1.033723 0.120449 -3.233398 -0.000037 0.000109 -0.000001
# 7 F 1.172950 3.413649 -0.730820 0.000002 0.000016 0.000104
# 8 C 2.479834 -0.482148 0.932117 0.000358 0.000190 -0.000885
# 9 F 4.881819 -0.054838 0.137916 -0.000911 -0.000109 0.001019
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 3(-) wall time: 364.9 date: Wed Apr 10 01:14:35 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 365.1
# Time prior to 1st pass: 365.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480712709 -1.52D+03 4.08D-05 4.57D-05 365.9
# d= 0,ls=0.0,diis 2 -780.1480782442 -6.97D-06 6.43D-06 3.14D-06 366.6
# d= 0,ls=0.0,diis 3 -780.1480781337 1.10D-07 2.76D-06 5.01D-06 367.3
#
#
# Total DFT energy = -780.148078133728
# One electron energy = -2541.016822091294
# Coulomb energy = 1115.405092667431
# Exchange-Corr. energy = -90.878821127693
# Nuclear repulsion energy = 736.342472417828
#
# Numeric. integr. density = 87.999989853309
#
# Total iterative time = 2.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000050 -0.000058 -0.000012
# 2 O -3.202976 -1.390291 -1.279178 0.000058 -0.000074 0.000070
# 3 C -2.189662 0.567631 -0.083616 0.000038 -0.000117 0.000015
# 4 O -3.216132 1.925395 1.409040 -0.000065 0.000173 -0.000127
# 5 C 0.618949 0.928748 -0.842724 0.000214 -0.000003 0.000070
# 6 F 1.033723 0.120449 -3.233398 0.000014 0.000097 -0.000088
# 7 F 1.172950 3.413649 -0.730820 0.000009 0.000015 0.000087
# 8 C 2.479834 -0.482148 0.932117 -0.000266 0.000012 0.000680
# 9 F 4.881819 -0.054838 0.117916 0.000793 0.000069 -0.001008
# 10 F 2.329538 0.540238 3.286279 0.000000 0.000000 0.000000
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 1(+) wall time: 368.6 date: Wed Apr 10 01:14:39 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 368.8
# Time prior to 1st pass: 368.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480730359 -1.52D+03 3.88D-05 3.66D-05 369.6
# d= 0,ls=0.0,diis 2 -780.1480794504 -6.41D-06 3.97D-06 1.11D-06 370.5
# d= 0,ls=0.0,diis 3 -780.1480794285 2.19D-08 1.87D-06 1.80D-06 371.3
#
#
# Total DFT energy = -780.148079428501
# One electron energy = -2541.013609756831
# Coulomb energy = 1115.402204738803
# Exchange-Corr. energy = -90.880301831289
# Nuclear repulsion energy = 736.343627420815
#
# Numeric. integr. density = 87.999989841627
#
# Total iterative time = 3.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000044 -0.000057 -0.000014
# 2 O -3.202976 -1.390291 -1.279178 0.000047 -0.000077 0.000079
# 3 C -2.189662 0.567631 -0.083616 0.000065 -0.000108 -0.000014
# 4 O -3.216132 1.925395 1.409040 -0.000091 0.000177 -0.000122
# 5 C 0.618949 0.928748 -0.842724 0.000172 -0.000107 -0.000041
# 6 F 1.033723 0.120449 -3.233398 -0.000031 0.000121 -0.000104
# 7 F 1.172950 3.413649 -0.730820 0.000009 0.000031 0.000090
# 8 C 2.479834 -0.482148 0.932117 -0.000690 0.000138 -0.000202
# 9 F 4.881819 -0.054838 0.127916 -0.000242 0.000110 0.000570
# 10 F 2.339538 0.540238 3.286279 0.000759 0.000025 -0.000232
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 1(-) wall time: 373.3 date: Wed Apr 10 01:14:43 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 373.5
# Time prior to 1st pass: 373.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480734469 -1.52D+03 3.93D-05 3.66D-05 374.3
# d= 0,ls=0.0,diis 2 -780.1480798667 -6.42D-06 5.01D-06 1.11D-06 375.1
# d= 0,ls=0.0,diis 3 -780.1480798425 2.42D-08 2.35D-06 1.78D-06 375.9
#
#
# Total DFT energy = -780.148079842516
# One electron energy = -2541.172770151740
# Coulomb energy = 1115.482944062271
# Exchange-Corr. energy = -90.879423520499
# Nuclear repulsion energy = 736.421169767452
#
# Numeric. integr. density = 87.999989497950
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000052 -0.000060 -0.000012
# 2 O -3.202976 -1.390291 -1.279178 0.000053 -0.000072 0.000078
# 3 C -2.189662 0.567631 -0.083616 0.000044 -0.000120 -0.000043
# 4 O -3.216132 1.925395 1.409040 -0.000064 0.000180 -0.000087
# 5 C 0.618949 0.928748 -0.842724 0.000021 0.000079 0.000236
# 6 F 1.033723 0.120449 -3.233398 0.000006 0.000086 0.000016
# 7 F 1.172950 3.413649 -0.730820 0.000001 0.000001 0.000102
# 8 C 2.479834 -0.482148 0.932117 0.000778 0.000061 -0.000008
# 9 F 4.881819 -0.054838 0.127916 0.000133 -0.000151 -0.000557
# 10 F 2.319538 0.540238 3.286279 -0.000719 0.000053 0.000169
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 2(+) wall time: 377.5 date: Wed Apr 10 01:14:48 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 377.9
# Time prior to 1st pass: 377.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480696764 -1.52D+03 3.74D-05 5.07D-05 378.6
# d= 0,ls=0.0,diis 2 -780.1480770150 -7.34D-06 6.20D-06 2.73D-06 379.5
# d= 0,ls=0.0,diis 3 -780.1480769386 7.64D-08 2.78D-06 4.04D-06 380.3
#
#
# Total DFT energy = -780.148076938631
# One electron energy = -2540.981369062516
# Coulomb energy = 1115.388270754321
# Exchange-Corr. energy = -90.878717548991
# Nuclear repulsion energy = 736.323738918555
#
# Numeric. integr. density = 87.999990609710
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000046 -0.000058 -0.000014
# 2 O -3.202976 -1.390291 -1.279178 0.000059 -0.000047 0.000089
# 3 C -2.189662 0.567631 -0.083616 0.000056 -0.000166 -0.000064
# 4 O -3.216132 1.925395 1.409040 -0.000078 0.000199 -0.000079
# 5 C 0.618949 0.928748 -0.842724 0.000099 -0.000010 0.000094
# 6 F 1.033723 0.120449 -3.233398 -0.000011 0.000114 -0.000004
# 7 F 1.172950 3.413649 -0.730820 0.000015 0.000061 0.000128
# 8 C 2.479834 -0.482148 0.932117 0.000051 -0.000824 -0.000563
# 9 F 4.881819 -0.054838 0.127916 0.000024 0.000099 -0.000070
# 10 F 2.329538 0.550238 3.286279 0.000005 0.001211 0.000988
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 2(-) wall time: 381.7 date: Wed Apr 10 01:14:52 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 381.9
# Time prior to 1st pass: 381.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480703637 -1.52D+03 3.84D-05 5.09D-05 382.6
# d= 0,ls=0.0,diis 2 -780.1480777292 -7.37D-06 4.18D-06 2.57D-06 383.4
# d= 0,ls=0.0,diis 3 -780.1480776671 6.21D-08 2.49D-06 3.69D-06 384.2
#
#
# Total DFT energy = -780.148077667104
# One electron energy = -2541.205086405860
# Coulomb energy = 1115.496884901180
# Exchange-Corr. energy = -90.881009588160
# Nuclear repulsion energy = 736.441133425734
#
# Numeric. integr. density = 87.999988688182
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000050 -0.000059 -0.000012
# 2 O -3.202976 -1.390291 -1.279178 0.000042 -0.000101 0.000067
# 3 C -2.189662 0.567631 -0.083616 0.000054 -0.000061 0.000008
# 4 O -3.216132 1.925395 1.409040 -0.000077 0.000157 -0.000130
# 5 C 0.618949 0.928748 -0.842724 0.000094 -0.000018 0.000100
# 6 F 1.033723 0.120449 -3.233398 -0.000014 0.000092 -0.000085
# 7 F 1.172950 3.413649 -0.730820 -0.000004 -0.000030 0.000064
# 8 C 2.479834 -0.482148 0.932117 0.000035 0.001029 0.000370
# 9 F 4.881819 -0.054838 0.127916 -0.000130 -0.000142 0.000077
# 10 F 2.329538 0.530238 3.286279 0.000032 -0.001141 -0.001069
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 3(+) wall time: 389.8 date: Wed Apr 10 01:15:00 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 390.1
# Time prior to 1st pass: 390.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480558876 -1.52D+03 4.37D-05 1.14D-04 390.8
# d= 0,ls=0.0,diis 2 -780.1480681051 -1.22D-05 8.92D-06 1.17D-05 391.6
# d= 0,ls=0.0,diis 3 -780.1480679442 1.61D-07 4.76D-06 1.35D-05 392.3
#
#
# Total DFT energy = -780.148067944248
# One electron energy = -2540.641441069625
# Coulomb energy = 1115.218396917024
# Exchange-Corr. energy = -90.877501515030
# Nuclear repulsion energy = 736.152477723382
#
# Numeric. integr. density = 87.999989934736
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000040 -0.000057 -0.000017
# 2 O -3.202976 -1.390291 -1.279178 0.000042 -0.000052 0.000100
# 3 C -2.189662 0.567631 -0.083616 0.000113 -0.000152 -0.000114
# 4 O -3.216132 1.925395 1.409040 -0.000116 0.000205 -0.000047
# 5 C 0.618949 0.928748 -0.842724 0.000122 -0.000256 -0.000257
# 6 F 1.033723 0.120449 -3.233398 -0.000069 0.000137 -0.000122
# 7 F 1.172950 3.413649 -0.730820 0.000009 0.000053 0.000117
# 8 C 2.479834 -0.482148 0.932117 -0.000088 -0.000261 -0.002167
# 9 F 4.881819 -0.054838 0.127916 0.000333 -0.000123 -0.000396
# 10 F 2.329538 0.540238 3.296279 -0.000177 0.001044 0.002946
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 3(-) wall time: 393.6 date: Wed Apr 10 01:15:04 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 393.8
# Time prior to 1st pass: 393.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480546696 -1.52D+03 4.24D-05 1.16D-04 394.6
# d= 0,ls=0.0,diis 2 -780.1480670422 -1.24D-05 7.46D-06 1.15D-05 395.5
# d= 0,ls=0.0,diis 3 -780.1480669031 1.39D-07 4.49D-06 1.30D-05 396.2
#
#
# Total DFT energy = -780.148066903126
# One electron energy = -2541.546898210037
# Coulomb energy = 1115.667631665696
# Exchange-Corr. energy = -90.882255025576
# Nuclear repulsion energy = 736.613454666791
#
# Numeric. integr. density = 87.999989411084
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000057 -0.000060 -0.000008
# 2 O -3.202976 -1.390291 -1.279178 0.000060 -0.000096 0.000057
# 3 C -2.189662 0.567631 -0.083616 -0.000004 -0.000075 0.000060
# 4 O -3.216132 1.925395 1.409040 -0.000038 0.000151 -0.000163
# 5 C 0.618949 0.928748 -0.842724 0.000074 0.000231 0.000459
# 6 F 1.033723 0.120449 -3.233398 0.000044 0.000069 0.000032
# 7 F 1.172950 3.413649 -0.730820 0.000001 -0.000022 0.000075
# 8 C 2.479834 -0.482148 0.932117 0.000172 0.000497 0.002041
# 9 F 4.881819 -0.054838 0.127916 -0.000446 0.000082 0.000409
# 10 F 2.329538 0.540238 3.276279 0.000221 -0.001009 -0.003099
# 11 O 1.925785 -2.973543 0.954635 0.000000 0.000000 0.000000
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 1(+) wall time: 397.6 date: Wed Apr 10 01:15:08 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 398.0
# Time prior to 1st pass: 398.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480530564 -1.52D+03 4.93D-05 9.75D-05 398.8
# d= 0,ls=0.0,diis 2 -780.1480646748 -1.16D-05 1.11D-05 9.87D-06 399.9
# d= 0,ls=0.0,diis 3 -780.1480642198 4.55D-07 6.06D-06 1.58D-05 400.8
#
#
# Total DFT energy = -780.148064219783
# One electron energy = -2541.090843702294
# Coulomb energy = 1115.439357976814
# Exchange-Corr. energy = -90.881997057995
# Nuclear repulsion energy = 736.385418563693
#
# Numeric. integr. density = 87.999989296217
#
# Total iterative time = 2.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000040 -0.000054 -0.000015
# 2 O -3.202976 -1.390291 -1.279178 0.000036 -0.000046 0.000080
# 3 C -2.189662 0.567631 -0.083616 0.000067 -0.000150 -0.000044
# 4 O -3.216132 1.925395 1.409040 -0.000085 0.000188 -0.000100
# 5 C 0.618949 0.928748 -0.842724 0.000188 0.000153 0.000128
# 6 F 1.033723 0.120449 -3.233398 -0.000009 0.000106 -0.000057
# 7 F 1.172950 3.413649 -0.730820 -0.000014 0.000092 0.000057
# 8 C 2.479834 -0.482148 0.932117 -0.001047 0.000098 -0.000367
# 9 F 4.881819 -0.054838 0.127916 -0.000325 -0.000602 0.000128
# 10 F 2.329538 0.540238 3.286279 0.000153 -0.000028 -0.000058
# 11 O 1.935785 -2.973543 0.954635 0.003592 -0.000976 0.002173
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 1(-) wall time: 402.2 date: Wed Apr 10 01:15:12 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 402.4
# Time prior to 1st pass: 402.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480528871 -1.52D+03 4.95D-05 9.69D-05 403.2
# d= 0,ls=0.0,diis 2 -780.1480644615 -1.16D-05 9.99D-06 1.00D-05 404.0
# d= 0,ls=0.0,diis 3 -780.1480639880 4.74D-07 5.80D-06 1.61D-05 404.8
#
#
# Total DFT energy = -780.148063987975
# One electron energy = -2541.095801376842
# Coulomb energy = 1115.445937773589
# Exchange-Corr. energy = -90.877722945501
# Nuclear repulsion energy = 736.379522560779
#
# Numeric. integr. density = 87.999990141060
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000055 -0.000063 -0.000010
# 2 O -3.202976 -1.390291 -1.279178 0.000065 -0.000103 0.000076
# 3 C -2.189662 0.567631 -0.083616 0.000043 -0.000077 -0.000011
# 4 O -3.216132 1.925395 1.409040 -0.000070 0.000168 -0.000110
# 5 C 0.618949 0.928748 -0.842724 0.000005 -0.000179 0.000069
# 6 F 1.033723 0.120449 -3.233398 -0.000016 0.000101 -0.000033
# 7 F 1.172950 3.413649 -0.730820 0.000024 -0.000061 0.000135
# 8 C 2.479834 -0.482148 0.932117 0.001138 0.000104 0.000160
# 9 F 4.881819 -0.054838 0.127916 0.000214 0.000555 -0.000118
# 10 F 2.329538 0.540238 3.286279 -0.000116 0.000104 -0.000007
# 11 O 1.915785 -2.973543 0.954635 -0.003603 0.000602 -0.001976
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 2(+) wall time: 406.1 date: Wed Apr 10 01:15:16 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 406.4
# Time prior to 1st pass: 406.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480413278 -1.52D+03 5.29D-05 1.54D-04 407.1
# d= 0,ls=0.0,diis 2 -780.1480586479 -1.73D-05 9.08D-06 7.95D-06 407.9
# d= 0,ls=0.0,diis 3 -780.1480588069 -1.59D-07 4.41D-06 6.08D-06 408.7
#
#
# Total DFT energy = -780.148058806899
# One electron energy = -2541.490925880806
# Coulomb energy = 1115.644040428582
# Exchange-Corr. energy = -90.882032281163
# Nuclear repulsion energy = 736.580858926488
#
# Numeric. integr. density = 87.999989556808
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000054 -0.000063 -0.000008
# 2 O -3.202976 -1.390291 -1.279178 0.000090 -0.000032 0.000091
# 3 C -2.189662 0.567631 -0.083616 0.000004 -0.000167 -0.000038
# 4 O -3.216132 1.925395 1.409040 -0.000058 0.000192 -0.000100
# 5 C 0.618949 0.928748 -0.842724 0.000060 -0.000341 0.000094
# 6 F 1.033723 0.120449 -3.233398 -0.000005 0.000121 -0.000001
# 7 F 1.172950 3.413649 -0.730820 0.000044 -0.000036 0.000138
# 8 C 2.479834 -0.482148 0.932117 -0.000302 -0.002597 -0.000001
# 9 F 4.881819 -0.054838 0.127916 -0.000482 -0.000279 0.000113
# 10 F 2.329538 0.540238 3.286279 -0.000063 -0.000454 -0.000448
# 11 O 1.925785 -2.963543 0.954635 -0.000781 0.005005 -0.001159
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 2(-) wall time: 409.9 date: Wed Apr 10 01:15:20 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 410.2
# Time prior to 1st pass: 410.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480388334 -1.52D+03 5.24D-05 1.52D-04 410.9
# d= 0,ls=0.0,diis 2 -780.1480560301 -1.72D-05 1.02D-05 7.53D-06 411.7
# d= 0,ls=0.0,diis 3 -780.1480561780 -1.48D-07 5.36D-06 5.69D-06 412.5
#
#
# Total DFT energy = -780.148056177988
# One electron energy = -2540.697338818140
# Coulomb energy = 1115.241925928325
# Exchange-Corr. energy = -90.877711072960
# Nuclear repulsion energy = 736.185067784786
#
# Numeric. integr. density = 87.999989826038
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000041 -0.000054 -0.000017
# 2 O -3.202976 -1.390291 -1.279178 0.000011 -0.000115 0.000066
# 3 C -2.189662 0.567631 -0.083616 0.000106 -0.000062 -0.000020
# 4 O -3.216132 1.925395 1.409040 -0.000096 0.000164 -0.000109
# 5 C 0.618949 0.928748 -0.842724 0.000133 0.000308 0.000104
# 6 F 1.033723 0.120449 -3.233398 -0.000020 0.000087 -0.000087
# 7 F 1.172950 3.413649 -0.730820 -0.000033 0.000065 0.000054
# 8 C 2.479834 -0.482148 0.932117 0.000364 0.002685 -0.000200
# 9 F 4.881819 -0.054838 0.127916 0.000371 0.000236 -0.000105
# 10 F 2.329538 0.540238 3.286279 0.000099 0.000523 0.000377
# 11 O 1.925785 -2.983543 0.954635 0.000797 -0.005206 0.001322
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 3(+) wall time: 413.8 date: Wed Apr 10 01:15:24 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 414.1
# Time prior to 1st pass: 414.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480581918 -1.52D+03 5.98D-05 8.97D-05 414.8
# d= 0,ls=0.0,diis 2 -780.1480697010 -1.15D-05 8.98D-06 6.43D-06 415.6
# d= 0,ls=0.0,diis 3 -780.1480693085 3.93D-07 4.81D-06 1.16D-05 416.4
#
#
# Total DFT energy = -780.148069308545
# One electron energy = -2541.049822572121
# Coulomb energy = 1115.418892281789
# Exchange-Corr. energy = -90.880977339349
# Nuclear repulsion energy = 736.363838321136
#
# Numeric. integr. density = 87.999989131172
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000040 -0.000055 -0.000016
# 2 O -3.202976 -1.390291 -1.279178 0.000037 -0.000057 0.000092
# 3 C -2.189662 0.567631 -0.083616 0.000079 -0.000137 -0.000073
# 4 O -3.216132 1.925395 1.409040 -0.000091 0.000184 -0.000085
# 5 C 0.618949 0.928748 -0.842724 0.000141 0.000167 0.000128
# 6 F 1.033723 0.120449 -3.233398 -0.000023 0.000116 -0.000025
# 7 F 1.172950 3.413649 -0.730820 -0.000018 0.000087 0.000070
# 8 C 2.479834 -0.482148 0.932117 -0.000177 0.000390 -0.001026
# 9 F 4.881819 -0.054838 0.127916 0.000085 0.000138 0.000106
# 10 F 2.329538 0.540238 3.286279 -0.000037 -0.000509 -0.000103
# 11 O 1.925785 -2.973543 0.964635 0.002075 -0.001412 0.002562
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 11 xyz: 3(-) wall time: 417.8 date: Wed Apr 10 01:15:28 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 418.0
# Time prior to 1st pass: 418.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480595433 -1.52D+03 5.92D-05 8.93D-05 418.7
# d= 0,ls=0.0,diis 2 -780.1480710416 -1.15D-05 1.09D-05 6.59D-06 419.5
# d= 0,ls=0.0,diis 3 -780.1480706277 4.14D-07 5.23D-06 1.19D-05 420.2
#
#
# Total DFT energy = -780.148070627698
# One electron energy = -2541.136454111950
# Coulomb energy = 1115.466225065342
# Exchange-Corr. energy = -90.878737344758
# Nuclear repulsion energy = 736.400895763669
#
# Numeric. integr. density = 87.999990233516
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000056 -0.000062 -0.000009
# 2 O -3.202976 -1.390291 -1.279178 0.000063 -0.000093 0.000064
# 3 C -2.189662 0.567631 -0.083616 0.000030 -0.000089 0.000018
# 4 O -3.216132 1.925395 1.409040 -0.000064 0.000172 -0.000125
# 5 C 0.618949 0.928748 -0.842724 0.000053 -0.000195 0.000067
# 6 F 1.033723 0.120449 -3.233398 -0.000002 0.000090 -0.000064
# 7 F 1.172950 3.413649 -0.730820 0.000029 -0.000056 0.000121
# 8 C 2.479834 -0.482148 0.932117 0.000265 -0.000184 0.000824
# 9 F 4.881819 -0.054838 0.127916 -0.000191 -0.000179 -0.000099
# 10 F 2.329538 0.540238 3.286279 0.000074 0.000581 0.000037
# 11 O 1.925785 -2.973543 0.944635 -0.002076 0.001048 -0.002423
# 12 H -6.309085 -3.553899 -1.792878 0.000000 0.000000 0.000000
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 1(+) wall time: 422.3 date: Wed Apr 10 01:15:32 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 422.6
# Time prior to 1st pass: 422.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480918729 -1.52D+03 1.45D-05 1.00D-05 423.4
# d= 0,ls=0.0,diis 2 -780.1480931810 -1.31D-06 5.74D-06 5.76D-07 424.2
# d= 0,ls=0.0,diis 3 -780.1480931859 -4.90D-09 1.60D-06 5.84D-07 424.9
#
#
# Total DFT energy = -780.148093185912
# One electron energy = -2541.123631029071
# Coulomb energy = 1115.458301171244
# Exchange-Corr. energy = -90.880382567271
# Nuclear repulsion energy = 736.397619239186
#
# Numeric. integr. density = 88.000013249761
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000605 -0.000446 -0.000321
# 2 O -3.202976 -1.390291 -1.279178 -0.000185 -0.000414 -0.000100
# 3 C -2.189662 0.567631 -0.083616 -0.000029 -0.000087 0.000028
# 4 O -3.216132 1.925395 1.409040 -0.000049 0.000165 -0.000126
# 5 C 0.618949 0.928748 -0.842724 0.000095 -0.000028 0.000111
# 6 F 1.033723 0.120449 -3.233398 -0.000006 0.000094 -0.000075
# 7 F 1.172950 3.413649 -0.730820 0.000003 0.000028 0.000097
# 8 C 2.479834 -0.482148 0.932117 0.000002 0.000058 -0.000127
# 9 F 4.881819 -0.054838 0.127916 -0.000008 -0.000012 -0.000011
# 10 F 2.329538 0.540238 3.286279 0.000015 0.000058 0.000012
# 11 O 1.925785 -2.973543 0.954635 -0.000020 -0.000154 0.000071
# 12 H -6.299085 -3.553899 -1.792878 0.000749 0.000586 0.000356
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 1(-) wall time: 426.2 date: Wed Apr 10 01:15:36 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 426.5
# Time prior to 1st pass: 426.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480781810 -1.52D+03 1.36D-05 1.01D-05 427.2
# d= 0,ls=0.0,diis 2 -780.1480794796 -1.30D-06 2.78D-06 5.87D-07 427.9
# d= 0,ls=0.0,diis 3 -780.1480794852 -5.56D-09 1.15D-06 6.11D-07 428.7
#
#
# Total DFT energy = -780.148079485177
# One electron energy = -2541.063352086533
# Coulomb energy = 1115.427057701407
# Exchange-Corr. energy = -90.879326970829
# Nuclear repulsion energy = 736.367541870778
#
# Numeric. integr. density = 87.999989617513
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000533 0.000338 0.000293
# 2 O -3.202976 -1.390291 -1.279178 0.000290 0.000285 0.000275
# 3 C -2.189662 0.567631 -0.083616 0.000120 -0.000162 -0.000093
# 4 O -3.216132 1.925395 1.409040 -0.000106 0.000186 -0.000090
# 5 C 0.618949 0.928748 -0.842724 0.000090 -0.000005 0.000114
# 6 F 1.033723 0.120449 -3.233398 -0.000013 0.000103 -0.000043
# 7 F 1.172950 3.413649 -0.730820 0.000012 0.000021 0.000094
# 8 C 2.479834 -0.482148 0.932117 0.000040 0.000105 -0.000107
# 9 F 4.881819 -0.054838 0.127916 -0.000052 -0.000022 0.000005
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000036 -0.000032
# 11 O 1.925785 -2.973543 0.954635 -0.000019 -0.000167 0.000071
# 12 H -6.319085 -3.553899 -1.792878 -0.000773 -0.000567 -0.000355
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 2(+) wall time: 430.0 date: Wed Apr 10 01:15:40 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 430.3
# Time prior to 1st pass: 430.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480814119 -1.52D+03 1.50D-05 2.99D-05 431.0
# d= 0,ls=0.0,diis 2 -780.1480843832 -2.97D-06 7.31D-06 2.92D-06 431.8
# d= 0,ls=0.0,diis 3 -780.1480845188 -1.36D-07 3.03D-06 1.96D-06 432.7
#
#
# Total DFT energy = -780.148084518750
# One electron energy = -2541.132428329454
# Coulomb energy = 1115.462674603684
# Exchange-Corr. energy = -90.881319681418
# Nuclear repulsion energy = 736.402988888438
#
# Numeric. integr. density = 88.000013201408
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000540 -0.002350 -0.001265
# 2 O -3.202976 -1.390291 -1.279178 -0.000005 -0.000108 0.000075
# 3 C -2.189662 0.567631 -0.083616 0.000035 -0.000119 -0.000025
# 4 O -3.216132 1.925395 1.409040 -0.000085 0.000175 -0.000110
# 5 C 0.618949 0.928748 -0.842724 0.000097 -0.000018 0.000117
# 6 F 1.033723 0.120449 -3.233398 -0.000007 0.000093 -0.000075
# 7 F 1.172950 3.413649 -0.730820 0.000009 0.000035 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000003 0.000060 -0.000129
# 9 F 4.881819 -0.054838 0.127916 -0.000008 -0.000012 -0.000011
# 10 F 2.329538 0.540238 3.286279 0.000015 0.000058 0.000013
# 11 O 1.925785 -2.973543 0.954635 -0.000020 -0.000157 0.000071
# 12 H -6.309085 -3.543899 -1.792878 0.000582 0.002433 0.001369
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 2(-) wall time: 434.0 date: Wed Apr 10 01:15:44 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 434.2
# Time prior to 1st pass: 434.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480683141 -1.52D+03 1.48D-05 2.96D-05 434.9
# d= 0,ls=0.0,diis 2 -780.1480712796 -2.97D-06 4.23D-06 2.87D-06 435.8
# d= 0,ls=0.0,diis 3 -780.1480713959 -1.16D-07 1.99D-06 1.96D-06 436.9
#
#
# Total DFT energy = -780.148071395852
# One electron energy = -2541.054703274983
# Coulomb energy = 1115.422756107479
# Exchange-Corr. energy = -90.878401097388
# Nuclear repulsion energy = 736.362276869040
#
# Numeric. integr. density = 87.999989771246
#
# Total iterative time = 2.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000441 0.002194 0.001192
# 2 O -3.202976 -1.390291 -1.279178 0.000113 -0.000017 0.000101
# 3 C -2.189662 0.567631 -0.083616 0.000055 -0.000130 -0.000041
# 4 O -3.216132 1.925395 1.409040 -0.000070 0.000176 -0.000105
# 5 C 0.618949 0.928748 -0.842724 0.000088 -0.000015 0.000107
# 6 F 1.033723 0.120449 -3.233398 -0.000012 0.000104 -0.000043
# 7 F 1.172950 3.413649 -0.730820 0.000007 0.000014 0.000094
# 8 C 2.479834 -0.482148 0.932117 0.000039 0.000103 -0.000106
# 9 F 4.881819 -0.054838 0.127916 -0.000051 -0.000022 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000037 -0.000033
# 11 O 1.925785 -2.973543 0.954635 -0.000018 -0.000164 0.000070
# 12 H -6.309085 -3.563899 -1.792878 -0.000583 -0.002369 -0.001322
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 3(+) wall time: 438.2 date: Wed Apr 10 01:15:48 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 438.4
# Time prior to 1st pass: 438.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480874709 -1.52D+03 1.47D-05 1.91D-05 439.1
# d= 0,ls=0.0,diis 2 -780.1480896042 -2.13D-06 7.21D-06 1.29D-06 439.9
# d= 0,ls=0.0,diis 3 -780.1480896577 -5.36D-08 3.03D-06 1.01D-06 440.6
#
#
# Total DFT energy = -780.148089657739
# One electron energy = -2541.115361519244
# Coulomb energy = 1115.453707989846
# Exchange-Corr. energy = -90.880828501269
# Nuclear repulsion energy = 736.394392372928
#
# Numeric. integr. density = 88.000013236889
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000427 -0.001336 -0.001434
# 2 O -3.202976 -1.390291 -1.279178 0.000103 0.000047 0.000160
# 3 C -2.189662 0.567631 -0.083616 0.000064 -0.000142 -0.000050
# 4 O -3.216132 1.925395 1.409040 -0.000092 0.000173 -0.000098
# 5 C 0.618949 0.928748 -0.842724 0.000095 -0.000018 0.000129
# 6 F 1.033723 0.120449 -3.233398 -0.000008 0.000093 -0.000075
# 7 F 1.172950 3.413649 -0.730820 0.000011 0.000037 0.000095
# 8 C 2.479834 -0.482148 0.932117 0.000001 0.000060 -0.000132
# 9 F 4.881819 -0.054838 0.127916 -0.000005 -0.000012 -0.000011
# 10 F 2.329538 0.540238 3.286279 0.000015 0.000058 0.000013
# 11 O 1.925785 -2.973543 0.954635 -0.000020 -0.000155 0.000071
# 12 H -6.309085 -3.553899 -1.782878 0.000354 0.001369 0.001435
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 12 xyz: 3(-) wall time: 441.9 date: Wed Apr 10 01:15:52 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 442.2
# Time prior to 1st pass: 442.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480739993 -1.52D+03 1.62D-05 1.90D-05 442.9
# d= 0,ls=0.0,diis 2 -780.1480761490 -2.15D-06 5.91D-06 1.29D-06 443.8
# d= 0,ls=0.0,diis 3 -780.1480761885 -3.95D-08 1.64D-06 1.02D-06 444.5
#
#
# Total DFT energy = -780.148076188506
# One electron energy = -2541.071620730518
# Coulomb energy = 1115.431646575099
# Exchange-Corr. energy = -90.878884708960
# Nuclear repulsion energy = 736.370782675873
#
# Numeric. integr. density = 87.999989699018
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000339 0.001198 0.001401
# 2 O -3.202976 -1.390291 -1.279178 0.000006 -0.000172 0.000016
# 3 C -2.189662 0.567631 -0.083616 0.000028 -0.000108 -0.000016
# 4 O -3.216132 1.925395 1.409040 -0.000062 0.000178 -0.000117
# 5 C 0.618949 0.928748 -0.842724 0.000090 -0.000016 0.000095
# 6 F 1.033723 0.120449 -3.233398 -0.000011 0.000104 -0.000043
# 7 F 1.172950 3.413649 -0.730820 0.000005 0.000013 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000041 0.000103 -0.000103
# 9 F 4.881819 -0.054838 0.127916 -0.000053 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000037 -0.000034
# 11 O 1.925785 -2.973543 0.954635 -0.000019 -0.000166 0.000070
# 12 H -6.309085 -3.553899 -1.802878 -0.000366 -0.001322 -0.001427
# 13 H -6.988334 -0.309875 -1.129573 0.000000 0.000000 0.000000
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 13 xyz: 1(+) wall time: 445.8 date: Wed Apr 10 01:15:56 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 446.0
# Time prior to 1st pass: 446.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480735428 -1.52D+03 1.44D-05 1.93D-05 446.8
# d= 0,ls=0.0,diis 2 -780.1480757008 -2.16D-06 3.41D-06 1.74D-06 447.6
# d= 0,ls=0.0,diis 3 -780.1480757665 -6.57D-08 1.77D-06 1.26D-06 449.2
#
#
# Total DFT energy = -780.148075766476
# One electron energy = -2541.141045618316
# Coulomb energy = 1115.466922520715
# Exchange-Corr. energy = -90.880951693212
# Nuclear repulsion energy = 736.406999024336
#
# Numeric. integr. density = 87.999989604364
#
# Total iterative time = 3.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.001314 0.001072 -0.000365
# 2 O -3.202976 -1.390291 -1.279178 -0.000336 0.000085 0.000015
# 3 C -2.189662 0.567631 -0.083616 0.000058 -0.000016 0.000034
# 4 O -3.216132 1.925395 1.409040 -0.000058 0.000155 -0.000132
# 5 C 0.618949 0.928748 -0.842724 0.000109 -0.000015 0.000102
# 6 F 1.033723 0.120449 -3.233398 -0.000014 0.000101 -0.000049
# 7 F 1.172950 3.413649 -0.730820 0.000001 0.000012 0.000097
# 8 C 2.479834 -0.482148 0.932117 0.000051 0.000101 -0.000097
# 9 F 4.881819 -0.054838 0.127916 -0.000054 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000018 0.000038 -0.000034
# 11 O 1.925785 -2.973543 0.954635 -0.000020 -0.000167 0.000070
# 12 H -6.309085 -3.553899 -1.792878 0.000063 -0.000042 0.000033
# 13 H -6.978334 -0.309875 -1.129573 0.001506 -0.001298 0.000386
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 13 xyz: 1(-) wall time: 450.5 date: Wed Apr 10 01:16:01 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 450.7
# Time prior to 1st pass: 450.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480735511 -1.52D+03 1.44D-05 1.92D-05 451.5
# d= 0,ls=0.0,diis 2 -780.1480756880 -2.14D-06 6.53D-06 1.73D-06 452.2
# d= 0,ls=0.0,diis 3 -780.1480757613 -7.33D-08 2.98D-06 1.28D-06 453.0
#
#
# Total DFT energy = -780.148075761282
# One electron energy = -2541.046085186448
# Coulomb energy = 1115.418518380018
# Exchange-Corr. energy = -90.878753716920
# Nuclear repulsion energy = 736.358244762068
#
# Numeric. integr. density = 87.999989718653
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.001212 -0.001163 0.000331
# 2 O -3.202976 -1.390291 -1.279178 0.000433 -0.000231 0.000142
# 3 C -2.189662 0.567631 -0.083616 0.000051 -0.000211 -0.000090
# 4 O -3.216132 1.925395 1.409040 -0.000097 0.000202 -0.000078
# 5 C 0.618949 0.928748 -0.842724 0.000084 -0.000012 0.000094
# 6 F 1.033723 0.120449 -3.233398 -0.000011 0.000105 -0.000040
# 7 F 1.172950 3.413649 -0.730820 0.000009 0.000019 0.000095
# 8 C 2.479834 -0.482148 0.932117 0.000036 0.000099 -0.000107
# 9 F 4.881819 -0.054838 0.127916 -0.000052 -0.000021 0.000005
# 10 F 2.329538 0.540238 3.286279 0.000020 0.000037 -0.000031
# 11 O 1.925785 -2.973543 0.954635 -0.000017 -0.000165 0.000071
# 12 H -6.309085 -3.553899 -1.792878 -0.000081 0.000066 -0.000026
# 13 H -6.998334 -0.309875 -1.129573 -0.001500 0.001259 -0.000325
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 13 xyz: 2(+) wall time: 454.3 date: Wed Apr 10 01:16:05 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 455.8
# Time prior to 1st pass: 455.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480684515 -1.52D+03 1.52D-05 2.89D-05 456.5
# d= 0,ls=0.0,diis 2 -780.1480714577 -3.01D-06 4.13D-06 2.70D-06 457.3
# d= 0,ls=0.0,diis 3 -780.1480715641 -1.06D-07 2.12D-06 1.93D-06 458.1
#
#
# Total DFT energy = -780.148071564093
# One electron energy = -2541.072795125741
# Coulomb energy = 1115.432207042792
# Exchange-Corr. energy = -90.878434280041
# Nuclear repulsion energy = 736.370950798897
#
# Numeric. integr. density = 87.999989613792
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.001139 -0.002297 0.000512
# 2 O -3.202976 -1.390291 -1.279178 -0.000016 0.000028 0.000022
# 3 C -2.189662 0.567631 -0.083616 0.000034 -0.000076 -0.000011
# 4 O -3.216132 1.925395 1.409040 -0.000071 0.000169 -0.000116
# 5 C 0.618949 0.928748 -0.842724 0.000100 -0.000020 0.000107
# 6 F 1.033723 0.120449 -3.233398 -0.000013 0.000105 -0.000045
# 7 F 1.172950 3.413649 -0.730820 0.000003 0.000013 0.000095
# 8 C 2.479834 -0.482148 0.932117 0.000042 0.000100 -0.000103
# 9 F 4.881819 -0.054838 0.127916 -0.000051 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000038 -0.000034
# 11 O 1.925785 -2.973543 0.954635 -0.000018 -0.000165 0.000070
# 12 H -6.309085 -3.553899 -1.792878 0.000118 -0.000158 0.000078
# 13 H -6.988334 -0.299875 -1.129573 -0.001262 0.002324 -0.000535
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 13 xyz: 2(-) wall time: 459.5 date: Wed Apr 10 01:16:10 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 459.9
# Time prior to 1st pass: 459.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480681450 -1.52D+03 1.53D-05 2.92D-05 460.6
# d= 0,ls=0.0,diis 2 -780.1480711558 -3.01D-06 7.12D-06 2.74D-06 461.5
# d= 0,ls=0.0,diis 3 -780.1480712763 -1.20D-07 3.13D-06 1.95D-06 462.2
#
#
# Total DFT energy = -780.148071276270
# One electron energy = -2541.114296572288
# Coulomb energy = 1115.453211336927
# Exchange-Corr. energy = -90.881276482800
# Nuclear repulsion energy = 736.394290441891
#
# Numeric. integr. density = 87.999989725385
#
# Total iterative time = 2.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.001279 0.002222 -0.000555
# 2 O -3.202976 -1.390291 -1.279178 0.000119 -0.000177 0.000135
# 3 C -2.189662 0.567631 -0.083616 0.000075 -0.000151 -0.000045
# 4 O -3.216132 1.925395 1.409040 -0.000084 0.000187 -0.000094
# 5 C 0.618949 0.928748 -0.842724 0.000093 -0.000007 0.000089
# 6 F 1.033723 0.120449 -3.233398 -0.000012 0.000102 -0.000044
# 7 F 1.172950 3.413649 -0.730820 0.000007 0.000019 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000045 0.000100 -0.000101
# 9 F 4.881819 -0.054838 0.127916 -0.000055 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000018 0.000037 -0.000032
# 11 O 1.925785 -2.973543 0.954635 -0.000019 -0.000167 0.000071
# 12 H -6.309085 -3.553899 -1.792878 -0.000138 0.000185 -0.000071
# 13 H -6.988334 -0.319875 -1.129573 0.001300 -0.002378 0.000605
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 13 xyz: 3(+) wall time: 464.9 date: Wed Apr 10 01:16:15 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 465.4
# Time prior to 1st pass: 465.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480784117 -1.52D+03 1.32D-05 1.10D-05 466.1
# d= 0,ls=0.0,diis 2 -780.1480799018 -1.49D-06 6.75D-06 2.53D-07 467.0
# d= 0,ls=0.0,diis 3 -780.1480799220 -2.02D-08 2.68D-06 2.43D-07 467.7
#
#
# Total DFT energy = -780.148079922046
# One electron energy = -2541.104122742118
# Coulomb energy = 1115.447537601685
# Exchange-Corr. energy = -90.880200221145
# Nuclear repulsion energy = 736.388705439533
#
# Numeric. integr. density = 87.999989719252
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000421 0.000466 -0.000683
# 2 O -3.202976 -1.390291 -1.279178 0.000132 -0.000155 0.000100
# 3 C -2.189662 0.567631 -0.083616 0.000035 -0.000102 -0.000008
# 4 O -3.216132 1.925395 1.409040 -0.000063 0.000179 -0.000109
# 5 C 0.618949 0.928748 -0.842724 0.000098 -0.000013 0.000098
# 6 F 1.033723 0.120449 -3.233398 -0.000011 0.000103 -0.000049
# 7 F 1.172950 3.413649 -0.730820 0.000006 0.000016 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000043 0.000102 -0.000102
# 9 F 4.881819 -0.054838 0.127916 -0.000052 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000037 -0.000033
# 11 O 1.925785 -2.973543 0.954635 -0.000018 -0.000168 0.000072
# 12 H -6.309085 -3.553899 -1.792878 0.000101 -0.000129 0.000062
# 13 H -6.988334 -0.309875 -1.119573 0.000354 -0.000575 0.000664
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 13 xyz: 3(-) wall time: 469.1 date: Wed Apr 10 01:16:19 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 469.3
# Time prior to 1st pass: 469.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480789512 -1.52D+03 1.31D-05 1.11D-05 470.0
# d= 0,ls=0.0,diis 2 -780.1480804512 -1.50D-06 2.34D-06 2.64D-07 470.9
# d= 0,ls=0.0,diis 3 -780.1480804570 -5.84D-09 9.90D-07 2.65D-07 471.7
#
#
# Total DFT energy = -780.148080457014
# One electron energy = -2541.082782543605
# Coulomb energy = 1115.437790540781
# Exchange-Corr. energy = -90.879499903856
# Nuclear repulsion energy = 736.376411449666
#
# Numeric. integr. density = 87.999989613596
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000326 -0.000587 0.000665
# 2 O -3.202976 -1.390291 -1.279178 -0.000030 0.000008 0.000056
# 3 C -2.189662 0.567631 -0.083616 0.000074 -0.000126 -0.000049
# 4 O -3.216132 1.925395 1.409040 -0.000092 0.000178 -0.000101
# 5 C 0.618949 0.928748 -0.842724 0.000095 -0.000015 0.000098
# 6 F 1.033723 0.120449 -3.233398 -0.000014 0.000104 -0.000040
# 7 F 1.172950 3.413649 -0.730820 0.000004 0.000015 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000044 0.000098 -0.000103
# 9 F 4.881819 -0.054838 0.127916 -0.000054 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000038 -0.000033
# 11 O 1.925785 -2.973543 0.954635 -0.000019 -0.000163 0.000070
# 12 H -6.309085 -3.553899 -1.792878 -0.000119 0.000155 -0.000055
# 13 H -6.988334 -0.309875 -1.139573 -0.000360 0.000565 -0.000617
# 14 H -5.979884 -2.341536 1.346100 0.000000 0.000000 0.000000
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 14 xyz: 1(+) wall time: 473.1 date: Wed Apr 10 01:16:23 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 473.5
# Time prior to 1st pass: 473.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480792022 -1.52D+03 1.59D-05 8.58D-06 474.2
# d= 0,ls=0.0,diis 2 -780.1480804570 -1.25D-06 2.49D-06 2.06D-07 475.0
# d= 0,ls=0.0,diis 3 -780.1480804692 -1.22D-08 7.66D-07 1.73D-07 475.8
#
#
# Total DFT energy = -780.148080469203
# One electron energy = -2541.122471837473
# Coulomb energy = 1115.457416799575
# Exchange-Corr. energy = -90.880065186710
# Nuclear repulsion energy = 736.397039755405
#
# Numeric. integr. density = 87.999989618172
#
# Total iterative time = 2.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000539 -0.000066 0.000029
# 2 O -3.202976 -1.390291 -1.279178 -0.000149 -0.000232 0.000433
# 3 C -2.189662 0.567631 -0.083616 0.000071 -0.000042 0.000046
# 4 O -3.216132 1.925395 1.409040 -0.000063 0.000154 -0.000129
# 5 C 0.618949 0.928748 -0.842724 0.000094 -0.000002 0.000092
# 6 F 1.033723 0.120449 -3.233398 -0.000013 0.000101 -0.000051
# 7 F 1.172950 3.413649 -0.730820 0.000005 0.000014 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000043 0.000091 -0.000095
# 9 F 4.881819 -0.054838 0.127916 -0.000055 -0.000019 0.000003
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000038 -0.000035
# 11 O 1.925785 -2.973543 0.954635 -0.000017 -0.000162 0.000069
# 12 H -6.309085 -3.553899 -1.792878 0.000011 0.000045 -0.000062
# 13 H -6.988334 -0.309875 -1.129573 0.000037 0.000017 -0.000149
# 14 H -5.969884 -2.341536 1.346100 0.000602 0.000057 -0.000198
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 14 xyz: 1(-) wall time: 477.7 date: Wed Apr 10 01:16:28 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 477.9
# Time prior to 1st pass: 477.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480790162 -1.52D+03 1.57D-05 8.59D-06 478.7
# d= 0,ls=0.0,diis 2 -780.1480802593 -1.24D-06 7.02D-06 2.11D-07 479.5
# d= 0,ls=0.0,diis 3 -780.1480802812 -2.19D-08 2.64D-06 1.89D-07 480.3
#
#
# Total DFT energy = -780.148080281165
# One electron energy = -2541.064511462766
# Coulomb energy = 1115.427958137127
# Exchange-Corr. energy = -90.879636834749
# Nuclear repulsion energy = 736.368109879223
#
# Numeric. integr. density = 87.999989714161
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000447 -0.000048 -0.000066
# 2 O -3.202976 -1.390291 -1.279178 0.000248 0.000083 -0.000274
# 3 C -2.189662 0.567631 -0.083616 0.000039 -0.000184 -0.000101
# 4 O -3.216132 1.925395 1.409040 -0.000092 0.000202 -0.000082
# 5 C 0.618949 0.928748 -0.842724 0.000099 -0.000025 0.000104
# 6 F 1.033723 0.120449 -3.233398 -0.000012 0.000106 -0.000038
# 7 F 1.172950 3.413649 -0.730820 0.000005 0.000017 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000044 0.000108 -0.000109
# 9 F 4.881819 -0.054838 0.127916 -0.000052 -0.000023 0.000006
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000037 -0.000031
# 11 O 1.925785 -2.973543 0.954635 -0.000020 -0.000169 0.000072
# 12 H -6.309085 -3.553899 -1.792878 -0.000029 -0.000019 0.000070
# 13 H -6.988334 -0.309875 -1.129573 -0.000042 -0.000030 0.000202
# 14 H -5.989884 -2.341536 1.346100 -0.000613 -0.000062 0.000202
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 14 xyz: 2(+) wall time: 481.7 date: Wed Apr 10 01:16:32 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 481.9
# Time prior to 1st pass: 481.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480789925 -1.52D+03 1.25D-05 1.08D-05 482.6
# d= 0,ls=0.0,diis 2 -780.1480804910 -1.50D-06 2.20D-06 2.32D-07 483.4
# d= 0,ls=0.0,diis 3 -780.1480804948 -3.75D-09 9.15D-07 2.58D-07 484.2
#
#
# Total DFT energy = -780.148080494760
# One electron energy = -2541.112776926531
# Coulomb energy = 1115.452001941972
# Exchange-Corr. energy = -90.880173338716
# Nuclear repulsion energy = 736.392867828515
#
# Numeric. integr. density = 87.999989806072
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000074 -0.000676 0.000484
# 2 O -3.202976 -1.390291 -1.279178 -0.000006 -0.000118 0.000129
# 3 C -2.189662 0.567631 -0.083616 0.000038 -0.000068 0.000027
# 4 O -3.216132 1.925395 1.409040 -0.000056 0.000170 -0.000122
# 5 C 0.618949 0.928748 -0.842724 0.000098 -0.000009 0.000095
# 6 F 1.033723 0.120449 -3.233398 -0.000011 0.000102 -0.000050
# 7 F 1.172950 3.413649 -0.730820 0.000005 0.000015 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000045 0.000102 -0.000099
# 9 F 4.881819 -0.054838 0.127916 -0.000054 -0.000021 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000037 -0.000034
# 11 O 1.925785 -2.973543 0.954635 -0.000019 -0.000168 0.000071
# 12 H -6.309085 -3.553899 -1.792878 0.000014 0.000093 -0.000245
# 13 H -6.988334 -0.309875 -1.129573 -0.000013 -0.000047 0.000281
# 14 H -5.979884 -2.331536 1.346100 0.000055 0.000581 -0.000586
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 14 xyz: 2(-) wall time: 485.6 date: Wed Apr 10 01:16:36 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 485.8
# Time prior to 1st pass: 485.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480789308 -1.52D+03 1.24D-05 1.09D-05 486.6
# d= 0,ls=0.0,diis 2 -780.1480804168 -1.49D-06 6.87D-06 2.44D-07 487.4
# d= 0,ls=0.0,diis 3 -780.1480804322 -1.54D-08 2.72D-06 2.93D-07 488.1
#
#
# Total DFT energy = -780.148080432228
# One electron energy = -2541.074147755740
# Coulomb energy = 1115.433332155599
# Exchange-Corr. energy = -90.879526388488
# Nuclear repulsion energy = 736.372261556401
#
# Numeric. integr. density = 87.999989515185
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000023 0.000565 -0.000517
# 2 O -3.202976 -1.390291 -1.279178 0.000107 -0.000030 0.000028
# 3 C -2.189662 0.567631 -0.083616 0.000070 -0.000159 -0.000083
# 4 O -3.216132 1.925395 1.409040 -0.000099 0.000186 -0.000088
# 5 C 0.618949 0.928748 -0.842724 0.000095 -0.000018 0.000102
# 6 F 1.033723 0.120449 -3.233398 -0.000014 0.000105 -0.000039
# 7 F 1.172950 3.413649 -0.730820 0.000005 0.000016 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000042 0.000098 -0.000106
# 9 F 4.881819 -0.054838 0.127916 -0.000053 -0.000021 0.000005
# 10 F 2.329538 0.540238 3.286279 0.000019 0.000038 -0.000032
# 11 O 1.925785 -2.973543 0.954635 -0.000018 -0.000164 0.000071
# 12 H -6.309085 -3.553899 -1.792878 -0.000033 -0.000067 0.000252
# 13 H -6.988334 -0.309875 -1.129573 0.000010 0.000034 -0.000226
# 14 H -5.979884 -2.351536 1.346100 -0.000065 -0.000590 0.000585
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 14 xyz: 3(+) wall time: 489.5 date: Wed Apr 10 01:16:40 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 489.8
# Time prior to 1st pass: 489.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480626981 -1.52D+03 1.35D-05 3.97D-05 490.5
# d= 0,ls=0.0,diis 2 -780.1480666066 -3.91D-06 5.04D-06 4.08D-06 491.4
# d= 0,ls=0.0,diis 3 -780.1480667887 -1.82D-07 2.60D-06 2.69D-06 492.1
#
#
# Total DFT energy = -780.148066788744
# One electron energy = -2541.055712385850
# Coulomb energy = 1115.423530355831
# Exchange-Corr. energy = -90.878057021056
# Nuclear repulsion energy = 736.362172262331
#
# Numeric. integr. density = 87.999989474009
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 0.000079 0.000466 -0.003042
# 2 O -3.202976 -1.390291 -1.279178 0.000157 -0.000050 0.000059
# 3 C -2.189662 0.567631 -0.083616 0.000041 -0.000136 -0.000028
# 4 O -3.216132 1.925395 1.409040 -0.000082 0.000181 -0.000101
# 5 C 0.618949 0.928748 -0.842724 0.000089 -0.000012 0.000094
# 6 F 1.033723 0.120449 -3.233398 -0.000010 0.000105 -0.000042
# 7 F 1.172950 3.413649 -0.730820 0.000006 0.000014 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000040 0.000103 -0.000106
# 9 F 4.881819 -0.054838 0.127916 -0.000053 -0.000022 0.000005
# 10 F 2.329538 0.540238 3.286279 0.000020 0.000037 -0.000033
# 11 O 1.925785 -2.973543 0.954635 -0.000018 -0.000167 0.000071
# 12 H -6.309085 -3.553899 -1.792878 -0.000014 0.000051 -0.000137
# 13 H -6.988334 -0.309875 -1.129573 -0.000012 -0.000000 -0.000035
# 14 H -5.979884 -2.341536 1.356100 -0.000202 -0.000576 0.003245
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 14 xyz: 3(-) wall time: 493.4 date: Wed Apr 10 01:16:44 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 496.2
# Time prior to 1st pass: 496.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480622766 -1.52D+03 1.41D-05 4.02D-05 497.0
# d= 0,ls=0.0,diis 2 -780.1480662063 -3.93D-06 7.50D-06 4.19D-06 498.6
# d= 0,ls=0.0,diis 3 -780.1480664115 -2.05D-07 3.50D-06 2.71D-06 499.5
#
#
# Total DFT energy = -780.148066411460
# One electron energy = -2541.131509989967
# Coulomb energy = 1115.461954870488
# Exchange-Corr. energy = -90.881661932085
# Nuclear repulsion energy = 736.403150640105
#
# Numeric. integr. density = 87.999989875710
#
# Total iterative time = 3.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000186 -0.000608 0.003113
# 2 O -3.202976 -1.390291 -1.279178 -0.000054 -0.000097 0.000096
# 3 C -2.189662 0.567631 -0.083616 0.000068 -0.000091 -0.000028
# 4 O -3.216132 1.925395 1.409040 -0.000074 0.000175 -0.000109
# 5 C 0.618949 0.928748 -0.842724 0.000104 -0.000015 0.000102
# 6 F 1.033723 0.120449 -3.233398 -0.000015 0.000102 -0.000047
# 7 F 1.172950 3.413649 -0.730820 0.000004 0.000017 0.000096
# 8 C 2.479834 -0.482148 0.932117 0.000047 0.000097 -0.000099
# 9 F 4.881819 -0.054838 0.127916 -0.000054 -0.000020 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000018 0.000038 -0.000033
# 11 O 1.925785 -2.973543 0.954635 -0.000018 -0.000165 0.000070
# 12 H -6.309085 -3.553899 -1.792878 -0.000005 -0.000025 0.000144
# 13 H -6.988334 -0.309875 -1.129573 0.000008 -0.000013 0.000087
# 14 H -5.979884 -2.341536 1.336100 0.000202 0.000597 -0.003346
# 15 H 3.157850 -3.855172 1.973289 0.000000 0.000000 0.000000
#
# atom: 15 xyz: 1(+) wall time: 500.8 date: Wed Apr 10 01:16:51 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 501.0
# Time prior to 1st pass: 501.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480663656 -1.52D+03 3.10D-05 5.71D-05 501.8
# d= 0,ls=0.0,diis 2 -780.1480714389 -5.07D-06 6.98D-06 6.52D-06 502.5
# d= 0,ls=0.0,diis 3 -780.1480712807 1.58D-07 4.16D-06 8.67D-06 503.4
#
#
# Total DFT energy = -780.148071280747
# One electron energy = -2541.057933762183
# Coulomb energy = 1115.427388832768
# Exchange-Corr. energy = -90.878642377645
# Nuclear repulsion energy = 736.361116026313
#
# Numeric. integr. density = 87.999989551012
#
# Total iterative time = 2.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000048 -0.000057 -0.000014
# 2 O -3.202976 -1.390291 -1.279178 0.000043 -0.000080 0.000073
# 3 C -2.189662 0.567631 -0.083616 0.000057 -0.000110 -0.000023
# 4 O -3.216132 1.925395 1.409040 -0.000077 0.000178 -0.000103
# 5 C 0.618949 0.928748 -0.842724 0.000107 -0.000020 0.000093
# 6 F 1.033723 0.120449 -3.233398 -0.000013 0.000102 -0.000051
# 7 F 1.172950 3.413649 -0.730820 0.000008 0.000002 0.000100
# 8 C 2.479834 -0.482148 0.932117 0.000153 0.000064 -0.000030
# 9 F 4.881819 -0.054838 0.127916 -0.000078 -0.000027 0.000008
# 10 F 2.329538 0.540238 3.286279 0.000007 0.000011 -0.000051
# 11 O 1.925785 -2.973543 0.954635 -0.002452 0.001415 -0.001853
# 12 H -6.309085 -3.553899 -1.792878 -0.000010 0.000011 0.000002
# 13 H -6.988334 -0.309875 -1.129573 -0.000004 -0.000005 0.000026
# 14 H -5.979884 -2.341536 1.346100 -0.000005 -0.000002 -0.000001
# 15 H 3.167850 -3.855172 1.973289 0.002313 -0.001482 0.001824
#
# atom: 15 xyz: 1(-) wall time: 504.7 date: Wed Apr 10 01:16:55 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 505.0
# Time prior to 1st pass: 505.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480653907 -1.52D+03 3.12D-05 5.77D-05 505.7
# d= 0,ls=0.0,diis 2 -780.1480704825 -5.09D-06 8.91D-06 6.60D-06 506.6
# d= 0,ls=0.0,diis 3 -780.1480703390 1.44D-07 4.53D-06 8.70D-06 507.3
#
#
# Total DFT energy = -780.148070339001
# One electron energy = -2541.129212362406
# Coulomb energy = 1115.458104081252
# Exchange-Corr. energy = -90.881070691390
# Nuclear repulsion energy = 736.404108633544
#
# Numeric. integr. density = 87.999989866714
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000049 -0.000059 -0.000012
# 2 O -3.202976 -1.390291 -1.279178 0.000058 -0.000069 0.000083
# 3 C -2.189662 0.567631 -0.083616 0.000052 -0.000116 -0.000033
# 4 O -3.216132 1.925395 1.409040 -0.000078 0.000179 -0.000107
# 5 C 0.618949 0.928748 -0.842724 0.000087 -0.000006 0.000104
# 6 F 1.033723 0.120449 -3.233398 -0.000011 0.000105 -0.000039
# 7 F 1.172950 3.413649 -0.730820 0.000003 0.000029 0.000092
# 8 C 2.479834 -0.482148 0.932117 -0.000066 0.000139 -0.000175
# 9 F 4.881819 -0.054838 0.127916 -0.000029 -0.000016 0.000000
# 10 F 2.329538 0.540238 3.286279 0.000030 0.000063 -0.000015
# 11 O 1.925785 -2.973543 0.954635 0.002444 -0.001793 0.002050
# 12 H -6.309085 -3.553899 -1.792878 -0.000009 0.000015 0.000005
# 13 H -6.988334 -0.309875 -1.129573 -0.000001 -0.000008 0.000027
# 14 H -5.979884 -2.341536 1.346100 -0.000005 -0.000001 -0.000005
# 15 H 3.147850 -3.855172 1.973289 -0.002426 0.001540 -0.001976
#
# atom: 15 xyz: 2(+) wall time: 508.6 date: Wed Apr 10 01:16:59 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 508.8
# Time prior to 1st pass: 508.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480708591 -1.52D+03 2.87D-05 3.87D-05 509.6
# d= 0,ls=0.0,diis 2 -780.1480741881 -3.33D-06 7.16D-06 7.00D-06 510.4
# d= 0,ls=0.0,diis 3 -780.1480741172 7.08D-08 4.16D-06 8.01D-06 511.2
#
#
# Total DFT energy = -780.148074117229
# One electron energy = -2541.140682489900
# Coulomb energy = 1115.461659026327
# Exchange-Corr. energy = -90.880801187112
# Nuclear repulsion energy = 736.411750533455
#
# Numeric. integr. density = 87.999989784102
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000043 -0.000056 -0.000013
# 2 O -3.202976 -1.390291 -1.279178 0.000051 -0.000064 0.000083
# 3 C -2.189662 0.567631 -0.083616 0.000056 -0.000128 -0.000036
# 4 O -3.216132 1.925395 1.409040 -0.000081 0.000181 -0.000104
# 5 C 0.618949 0.928748 -0.842724 0.000057 -0.000057 0.000070
# 6 F 1.033723 0.120449 -3.233398 -0.000014 0.000111 -0.000036
# 7 F 1.172950 3.413649 -0.730820 0.000013 0.000003 0.000103
# 8 C 2.479834 -0.482148 0.932117 0.000402 -0.000301 0.000227
# 9 F 4.881819 -0.054838 0.127916 -0.000043 0.000026 -0.000023
# 10 F 2.329538 0.540238 3.286279 0.000004 0.000088 -0.000029
# 11 O 1.925785 -2.973543 0.954635 0.001176 -0.001533 0.001138
# 12 H -6.309085 -3.553899 -1.792878 -0.000009 0.000015 0.000005
# 13 H -6.988334 -0.309875 -1.129573 -0.000002 -0.000008 0.000027
# 14 H -5.979884 -2.341536 1.346100 -0.000005 -0.000001 -0.000005
# 15 H 3.157850 -3.845172 1.973289 -0.001561 0.001724 -0.001408
#
# atom: 15 xyz: 2(-) wall time: 512.5 date: Wed Apr 10 01:17:03 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 512.7
# Time prior to 1st pass: 512.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480709124 -1.52D+03 2.84D-05 3.86D-05 513.5
# d= 0,ls=0.0,diis 2 -780.1480742271 -3.31D-06 8.99D-06 6.99D-06 514.3
# d= 0,ls=0.0,diis 3 -780.1480741656 6.15D-08 4.22D-06 8.01D-06 515.0
#
#
# Total DFT energy = -780.148074165642
# One electron energy = -2541.046458785049
# Coulomb energy = 1115.423828427695
# Exchange-Corr. energy = -90.878903985836
# Nuclear repulsion energy = 736.353460177548
#
# Numeric. integr. density = 87.999989578293
#
# Total iterative time = 2.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000053 -0.000060 -0.000012
# 2 O -3.202976 -1.390291 -1.279178 0.000050 -0.000084 0.000073
# 3 C -2.189662 0.567631 -0.083616 0.000052 -0.000099 -0.000019
# 4 O -3.216132 1.925395 1.409040 -0.000074 0.000176 -0.000106
# 5 C 0.618949 0.928748 -0.842724 0.000136 0.000030 0.000126
# 6 F 1.033723 0.120449 -3.233398 -0.000010 0.000095 -0.000053
# 7 F 1.172950 3.413649 -0.730820 -0.000002 0.000028 0.000089
# 8 C 2.479834 -0.482148 0.932117 -0.000312 0.000500 -0.000428
# 9 F 4.881819 -0.054838 0.127916 -0.000064 -0.000068 0.000031
# 10 F 2.329538 0.540238 3.286279 0.000033 -0.000011 -0.000036
# 11 O 1.925785 -2.973543 0.954635 -0.001191 0.001205 -0.000978
# 12 H -6.309085 -3.553899 -1.792878 -0.000009 0.000011 0.000002
# 13 H -6.988334 -0.309875 -1.129573 -0.000002 -0.000005 0.000026
# 14 H -5.979884 -2.341536 1.346100 -0.000004 -0.000002 -0.000001
# 15 H 3.157850 -3.865172 1.973289 0.001452 -0.001713 0.001288
#
# atom: 15 xyz: 3(+) wall time: 516.6 date: Wed Apr 10 01:17:07 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 516.9
# Time prior to 1st pass: 516.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480706335 -1.52D+03 3.82D-05 4.94D-05 517.6
# d= 0,ls=0.0,diis 2 -780.1480754388 -4.81D-06 8.89D-06 5.43D-06 518.5
# d= 0,ls=0.0,diis 3 -780.1480752695 1.69D-07 4.21D-06 7.83D-06 519.2
#
#
# Total DFT energy = -780.148075269470
# One electron energy = -2541.062162421833
# Coulomb energy = 1115.429591023034
# Exchange-Corr. energy = -90.878869766520
# Nuclear repulsion energy = 736.363365895849
#
# Numeric. integr. density = 87.999989618029
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000050 -0.000059 -0.000012
# 2 O -3.202976 -1.390291 -1.279178 0.000046 -0.000085 0.000072
# 3 C -2.189662 0.567631 -0.083616 0.000051 -0.000099 -0.000017
# 4 O -3.216132 1.925395 1.409040 -0.000075 0.000176 -0.000109
# 5 C 0.618949 0.928748 -0.842724 0.000093 -0.000008 0.000118
# 6 F 1.033723 0.120449 -3.233398 -0.000007 0.000103 -0.000048
# 7 F 1.172950 3.413649 -0.730820 0.000006 0.000010 0.000097
# 8 C 2.479834 -0.482148 0.932117 0.000052 0.000149 -0.000090
# 9 F 4.881819 -0.054838 0.127916 -0.000074 -0.000054 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000016 0.000024 -0.000054
# 11 O 1.925785 -2.973543 0.954635 -0.001878 0.001170 -0.001539
# 12 H -6.309085 -3.553899 -1.792878 -0.000009 0.000011 0.000002
# 13 H -6.988334 -0.309875 -1.129573 -0.000003 -0.000005 0.000026
# 14 H -5.979884 -2.341536 1.346100 -0.000004 -0.000002 -0.000001
# 15 H 3.157850 -3.855172 1.983289 0.001836 -0.001330 0.001551
#
# atom: 15 xyz: 3(-) wall time: 520.5 date: Wed Apr 10 01:17:11 2024
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 520.7
# Time prior to 1st pass: 520.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96839312
# Stack Space remaining (MW): 96.84 96843068
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -780.1480695813 -1.52D+03 3.85D-05 4.97D-05 521.5
# d= 0,ls=0.0,diis 2 -780.1480744053 -4.82D-06 7.30D-06 5.44D-06 522.2
# d= 0,ls=0.0,diis 3 -780.1480742275 1.78D-07 3.89D-06 7.83D-06 523.0
#
#
# Total DFT energy = -780.148074227473
# One electron energy = -2541.124904389797
# Coulomb energy = 1115.455869340469
# Exchange-Corr. energy = -90.880839820992
# Nuclear repulsion energy = 736.401800642846
#
# Numeric. integr. density = 87.999989771004
#
# Total iterative time = 2.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -5.808091 -1.923896 -0.658318 -0.000046 -0.000058 -0.000013
# 2 O -3.202976 -1.390291 -1.279178 0.000055 -0.000064 0.000085
# 3 C -2.189662 0.567631 -0.083616 0.000057 -0.000127 -0.000038
# 4 O -3.216132 1.925395 1.409040 -0.000080 0.000180 -0.000101
# 5 C 0.618949 0.928748 -0.842724 0.000101 -0.000019 0.000078
# 6 F 1.033723 0.120449 -3.233398 -0.000018 0.000104 -0.000041
# 7 F 1.172950 3.413649 -0.730820 0.000005 0.000021 0.000095
# 8 C 2.479834 -0.482148 0.932117 0.000036 0.000053 -0.000114
# 9 F 4.881819 -0.054838 0.127916 -0.000033 0.000012 0.000004
# 10 F 2.329538 0.540238 3.286279 0.000021 0.000051 -0.000012
# 11 O 1.925785 -2.973543 0.954635 0.001878 -0.001530 0.001681
# 12 H -6.309085 -3.553899 -1.792878 -0.000009 0.000015 0.000005
# 13 H -6.988334 -0.309875 -1.129573 -0.000001 -0.000008 0.000027
# 14 H -5.979884 -2.341536 1.346100 -0.000005 -0.000001 -0.000005
# 15 H 3.157850 -3.855172 1.963289 -0.001960 0.001371 -0.001650
#
#
# finite difference hessian delta = 1.0000000000000000E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.4303 -0.0273 0.0415 -0.1678 -0.0202 0.0246 -0.0350 -0.0356
# 2 -0.0273 0.6063 0.0253 -0.0007 -0.0754 -0.0080 -0.0417 -0.0175
# 3 0.0415 0.0253 0.5938 0.0409 0.0004 -0.0811 -0.0204 -0.0018
# 4 -0.1678 -0.0007 0.0409 0.4000 0.1276 -0.0256 -0.1552 -0.0770
# 5 -0.0202 -0.0754 0.0004 0.1276 0.3321 0.1528 -0.0603 -0.1964
# 6 0.0246 -0.0080 -0.0811 -0.0256 0.1528 0.2131 -0.0140 -0.0777
# 7 -0.0350 -0.0417 -0.0204 -0.1552 -0.0603 -0.0140 0.6300 -0.0517
# 8 -0.0356 -0.0175 -0.0018 -0.0770 -0.1964 -0.0777 -0.0517 0.6053
# 9 -0.0137 0.0011 0.0078 -0.0271 -0.0837 -0.1214 -0.1915 0.3288
# 10 -0.0042 -0.0008 -0.0014 0.0300 -0.0083 -0.0062 -0.2599 0.1795
# 11 0.0147 0.0017 0.0004 0.0001 -0.0546 -0.0690 0.1758 -0.3112
# 12 0.0100 0.0066 -0.0049 -0.0008 -0.0685 -0.0255 0.2100 -0.2553
# 13 0.0027 -0.0025 0.0018 -0.0165 -0.0125 0.0009 -0.1544 -0.0038
# 14 -0.0022 -0.0001 -0.0056 -0.0280 -0.0083 -0.0037 -0.0187 -0.0641
# 15 0.0014 -0.0058 0.0008 -0.0197 -0.0126 0.0035 0.0209 0.0253
# 16 0.0018 0.0015 -0.0002 -0.0041 0.0008 0.0027 0.0043 0.0049
# 17 0.0012 0.0005 0.0006 -0.0006 0.0033 0.0040 -0.0002 -0.0025
# 18 -0.0001 -0.0001 0.0007 0.0044 0.0052 0.0049 -0.0046 -0.0197
# 19 0.0006 -0.0001 -0.0019 -0.0089 -0.0024 0.0014 -0.0062 -0.0393
# 20 0.0019 -0.0003 -0.0012 -0.0073 0.0021 0.0053 -0.0021 -0.0352
# 21 0.0001 0.0005 0.0002 0.0022 0.0021 0.0010 0.0025 0.0015
# 22 -0.0029 -0.0014 0.0008 0.0010 -0.0033 -0.0022 -0.0264 0.0155
# 23 -0.0003 -0.0004 0.0002 -0.0049 -0.0096 -0.0016 0.0122 0.0219
# 24 -0.0026 0.0001 0.0006 0.0046 -0.0017 -0.0049 -0.0127 0.0003
# 25 0.0014 -0.0001 0.0002 -0.0029 -0.0004 0.0009 0.0065 0.0043
# 26 0.0001 0.0001 -0.0000 0.0015 0.0023 0.0005 -0.0021 -0.0048
# 27 0.0002 -0.0001 -0.0001 -0.0007 -0.0000 0.0008 0.0016 0.0003
# 28 0.0004 0.0002 -0.0001 -0.0003 -0.0002 0.0001 0.0011 0.0006
# 29 0.0002 0.0001 -0.0001 0.0008 0.0027 0.0011 0.0001 -0.0053
# 30 0.0008 0.0001 -0.0005 -0.0009 0.0022 0.0021 0.0059 -0.0038
# 31 0.0007 0.0004 -0.0002 -0.0014 0.0028 0.0002 0.0012 -0.0037
# 32 -0.0007 -0.0005 0.0004 0.0040 0.0042 0.0012 -0.0051 -0.0053
# 33 0.0008 0.0004 -0.0004 -0.0013 0.0018 0.0014 0.0024 -0.0024
# 34 -0.0569 -0.0392 -0.0307 -0.0237 -0.0350 -0.0188 -0.0075 0.0037
# 35 -0.0491 -0.2272 -0.1229 -0.0059 -0.0045 -0.0013 -0.0010 0.0006
# 36 -0.0383 -0.1267 -0.1417 0.0048 0.0109 0.0072 0.0018 -0.0017
# 37 -0.1263 0.1117 -0.0348 -0.0385 0.0158 -0.0064 0.0004 0.0098
# 38 0.1209 -0.2260 0.0534 -0.0068 0.0102 -0.0057 -0.0021 0.0038
# 39 -0.0373 0.0527 -0.0674 0.0081 -0.0081 0.0022 -0.0019 0.0012
# 40 -0.0493 -0.0009 0.0048 -0.0199 -0.0158 0.0353 0.0016 0.0071
# 41 -0.0025 -0.0621 0.0500 -0.0057 -0.0044 0.0050 -0.0016 0.0046
# 42 0.0132 0.0537 -0.3077 0.0106 0.0024 -0.0019 -0.0013 -0.0023
# 43 0.0000 0.0001 -0.0001 -0.0008 -0.0005 -0.0005 0.0003 0.0003
# 44 0.0005 0.0002 -0.0000 0.0000 0.0010 0.0005 0.0002 -0.0014
# 45 -0.0002 -0.0001 0.0001 -0.0004 -0.0011 -0.0006 -0.0003 0.0014
#
# 9 10 11 12 13 14 15 16
# 1 -0.0137 -0.0042 0.0147 0.0100 0.0027 -0.0022 0.0014 0.0018
# 2 0.0011 -0.0008 0.0017 0.0066 -0.0025 -0.0001 -0.0058 0.0015
# 3 0.0078 -0.0014 0.0004 -0.0049 0.0018 -0.0056 0.0008 -0.0002
# 4 -0.0271 0.0300 0.0001 -0.0008 -0.0165 -0.0280 -0.0197 -0.0041
# 5 -0.0837 -0.0083 -0.0546 -0.0685 -0.0125 -0.0083 -0.0126 0.0008
# 6 -0.1214 -0.0062 -0.0690 -0.0255 0.0009 -0.0037 0.0035 0.0027
# 7 -0.1915 -0.2599 0.1758 0.2100 -0.1544 -0.0187 0.0209 0.0043
# 8 0.3288 0.1795 -0.3112 -0.2553 -0.0038 -0.0641 0.0253 0.0049
# 9 0.5612 0.2143 -0.2580 -0.3605 -0.0078 0.0257 -0.0745 0.0323
# 10 0.2143 0.2475 -0.1934 -0.2390 -0.0090 0.0257 0.0245 -0.0115
# 11 -0.2580 -0.1934 0.3584 0.3372 0.0056 -0.0026 -0.0145 0.0034
# 12 -0.3605 -0.2390 0.3372 0.3944 0.0222 -0.0228 -0.0007 0.0034
# 13 -0.0078 -0.0090 0.0056 0.0222 0.4892 0.0220 -0.0183 -0.0799
# 14 0.0257 0.0257 -0.0026 -0.0228 0.0220 0.5123 -0.0059 0.0039
# 15 -0.0745 0.0245 -0.0145 -0.0007 -0.0183 -0.0059 0.5012 0.0367
# 16 0.0323 -0.0115 0.0034 0.0034 -0.0799 0.0039 0.0367 0.0724
# 17 -0.0100 0.0005 0.0025 0.0019 0.0101 -0.0751 -0.0441 -0.0106
# 18 -0.0301 0.0095 0.0025 -0.0002 0.0350 -0.0292 -0.2525 -0.0446
# 19 0.0045 -0.0003 -0.0015 -0.0035 -0.0845 -0.0477 0.0074 0.0103
# 20 -0.0109 -0.0023 0.0087 0.0030 -0.0468 -0.2629 0.0241 -0.0021
# 21 0.0024 -0.0005 0.0036 0.0025 -0.0009 0.0053 -0.0705 -0.0067
# 22 -0.0104 0.0028 -0.0013 0.0016 -0.1110 0.0463 -0.0599 0.0040
# 23 -0.0027 -0.0049 -0.0036 0.0010 0.0234 -0.0711 0.0392 -0.0034
# 24 0.0274 0.0062 -0.0021 -0.0116 -0.0248 0.0401 -0.0862 -0.0157
# 25 -0.0084 -0.0026 -0.0003 0.0021 -0.0557 -0.0101 0.0184 0.0045
# 26 0.0011 0.0008 0.0010 -0.0004 0.0120 0.0028 -0.0034 -0.0004
# 27 -0.0043 -0.0013 0.0005 0.0022 -0.0118 -0.0011 0.0029 -0.0026
# 28 0.0014 -0.0013 -0.0002 -0.0017 0.0075 -0.0093 -0.0139 -0.0019
# 29 -0.0036 -0.0001 0.0021 0.0025 0.0002 0.0004 -0.0003 0.0001
# 30 -0.0087 -0.0039 0.0027 0.0058 0.0024 -0.0244 -0.0358 -0.0057
# 31 -0.0017 -0.0007 0.0010 0.0005 0.0092 0.0166 0.0029 0.0004
# 32 -0.0009 0.0019 0.0014 0.0004 -0.0037 -0.0324 -0.0005 0.0008
# 33 -0.0046 -0.0013 0.0006 0.0020 0.0044 0.0181 0.0031 -0.0010
# 34 0.0060 0.0029 -0.0010 -0.0018 0.0003 -0.0011 -0.0001 0.0004
# 35 0.0008 -0.0008 -0.0000 -0.0002 0.0005 -0.0002 0.0005 0.0002
# 36 -0.0017 -0.0015 -0.0002 0.0009 0.0003 -0.0001 0.0017 0.0002
# 37 0.0062 0.0020 -0.0023 -0.0027 0.0013 -0.0001 0.0004 -0.0001
# 38 0.0017 0.0006 -0.0009 -0.0011 0.0003 -0.0007 0.0009 -0.0001
# 39 0.0020 0.0015 0.0000 -0.0004 0.0001 0.0001 -0.0000 0.0002
# 40 0.0074 0.0014 -0.0024 -0.0024 -0.0003 0.0012 -0.0006 -0.0001
# 41 0.0055 0.0021 -0.0008 -0.0017 0.0002 0.0005 -0.0004 0.0002
# 42 0.0000 -0.0004 0.0003 0.0004 -0.0007 0.0001 -0.0004 0.0002
# 43 0.0005 0.0000 -0.0001 0.0002 0.0010 -0.0007 -0.0006 -0.0001
# 44 -0.0008 -0.0003 0.0002 0.0001 -0.0040 -0.0043 -0.0028 -0.0002
# 45 0.0010 0.0002 -0.0002 -0.0004 -0.0004 0.0005 0.0020 0.0006
#
# 17 18 19 20 21 22 23 24
# 1 0.0012 -0.0001 0.0006 0.0019 0.0001 -0.0029 -0.0003 -0.0026
# 2 0.0005 -0.0001 -0.0001 -0.0003 0.0005 -0.0014 -0.0004 0.0001
# 3 0.0006 0.0007 -0.0019 -0.0012 0.0002 0.0008 0.0002 0.0006
# 4 -0.0006 0.0044 -0.0089 -0.0073 0.0022 0.0010 -0.0049 0.0046
# 5 0.0033 0.0052 -0.0024 0.0021 0.0021 -0.0033 -0.0096 -0.0017
# 6 0.0040 0.0049 0.0014 0.0053 0.0010 -0.0022 -0.0016 -0.0049
# 7 -0.0002 -0.0046 -0.0062 -0.0021 0.0025 -0.0264 0.0122 -0.0127
# 8 -0.0025 -0.0197 -0.0393 -0.0352 0.0015 0.0155 0.0219 0.0003
# 9 -0.0100 -0.0301 0.0045 -0.0109 0.0024 -0.0104 -0.0027 0.0274
# 10 0.0005 0.0095 -0.0003 -0.0023 -0.0005 0.0028 -0.0049 0.0062
# 11 0.0025 0.0025 -0.0015 0.0087 0.0036 -0.0013 -0.0036 -0.0021
# 12 0.0019 -0.0002 -0.0035 0.0030 0.0025 0.0016 0.0010 -0.0116
# 13 0.0101 0.0350 -0.0845 -0.0468 -0.0009 -0.1110 0.0234 -0.0248
# 14 -0.0751 -0.0292 -0.0477 -0.2629 0.0053 0.0463 -0.0711 0.0401
# 15 -0.0441 -0.2525 0.0074 0.0241 -0.0705 -0.0599 0.0392 -0.0862
# 16 -0.0106 -0.0446 0.0103 -0.0021 -0.0067 0.0040 -0.0034 -0.0157
# 17 0.1017 0.0919 0.0022 -0.0387 -0.0542 -0.0034 0.0038 0.0050
# 18 0.0919 0.3361 -0.0033 -0.0396 -0.0117 0.0158 -0.0191 -0.0444
# 19 0.0022 -0.0033 0.0812 0.0663 -0.0003 0.0044 0.0143 -0.0025
# 20 -0.0387 -0.0396 0.0663 0.3723 0.0151 -0.0172 -0.0495 -0.0067
# 21 -0.0542 -0.0117 -0.0003 0.0151 0.0731 0.0086 0.0177 0.0019
# 22 -0.0034 0.0158 0.0044 -0.0172 0.0086 0.5157 -0.0220 0.0513
# 23 0.0038 -0.0191 0.0143 -0.0495 0.0177 -0.0220 0.5829 -0.0383
# 24 0.0050 -0.0444 -0.0025 -0.0067 0.0019 0.0513 -0.0383 0.4959
# 25 -0.0000 -0.0030 0.0049 0.0029 -0.0011 -0.2180 -0.0113 0.0261
# 26 0.0009 0.0016 0.0020 0.0041 -0.0005 -0.0160 -0.0802 0.0080
# 27 0.0006 0.0043 -0.0004 0.0001 0.0008 0.0312 0.0089 -0.0783
# 28 0.0018 -0.0060 0.0004 0.0015 -0.0006 -0.0734 0.0039 -0.0097
# 29 0.0011 0.0040 0.0010 0.0045 0.0032 0.0008 -0.0926 -0.0467
# 30 0.0034 -0.0077 0.0004 0.0038 0.0021 -0.0130 -0.0379 -0.2104
# 31 0.0002 -0.0012 -0.0019 0.0076 -0.0039 -0.1092 -0.0003 -0.0263
# 32 0.0017 0.0043 0.0038 -0.0050 0.0042 -0.0333 -0.2641 0.0100
# 33 0.0013 0.0020 -0.0023 0.0071 -0.0026 -0.0221 0.0287 -0.0925
# 34 -0.0004 -0.0016 -0.0005 0.0003 0.0002 -0.0019 -0.0024 -0.0010
# 35 -0.0006 -0.0016 0.0001 0.0010 0.0001 -0.0018 -0.0021 -0.0011
# 36 -0.0006 -0.0016 0.0003 0.0012 -0.0000 -0.0020 -0.0021 -0.0015
# 37 -0.0002 -0.0005 -0.0004 -0.0003 0.0001 0.0008 0.0001 0.0005
# 38 0.0001 -0.0000 -0.0002 -0.0003 -0.0001 -0.0002 0.0000 -0.0001
# 39 -0.0001 -0.0005 0.0001 0.0001 -0.0000 -0.0000 0.0002 0.0001
# 40 -0.0003 -0.0006 0.0000 -0.0002 0.0000 -0.0000 -0.0008 0.0007
# 41 -0.0002 -0.0006 0.0000 -0.0000 0.0000 0.0001 0.0002 0.0003
# 42 0.0002 0.0003 0.0001 -0.0002 -0.0000 -0.0003 0.0003 -0.0003
# 43 -0.0002 -0.0006 0.0003 -0.0013 0.0004 0.0110 -0.0037 0.0073
# 44 0.0008 0.0009 0.0008 -0.0013 0.0007 0.0357 -0.0400 0.0327
# 45 -0.0001 -0.0004 0.0000 -0.0006 0.0001 0.0008 0.0048 0.0012
#
# 25 26 27 28 29 30 31 32
# 1 0.0014 0.0001 0.0002 0.0004 0.0002 0.0008 0.0007 -0.0007
# 2 -0.0001 0.0001 -0.0001 0.0002 0.0001 0.0001 0.0004 -0.0005
# 3 0.0002 -0.0000 -0.0001 -0.0001 -0.0001 -0.0005 -0.0002 0.0004
# 4 -0.0029 0.0015 -0.0007 -0.0003 0.0008 -0.0009 -0.0014 0.0040
# 5 -0.0004 0.0023 -0.0000 -0.0002 0.0027 0.0022 0.0028 0.0042
# 6 0.0009 0.0005 0.0008 0.0001 0.0011 0.0021 0.0002 0.0012
# 7 0.0065 -0.0021 0.0016 0.0011 0.0001 0.0059 0.0012 -0.0051
# 8 0.0043 -0.0048 0.0003 0.0006 -0.0053 -0.0038 -0.0037 -0.0053
# 9 -0.0084 0.0011 -0.0043 0.0014 -0.0036 -0.0087 -0.0017 -0.0009
# 10 -0.0026 0.0008 -0.0013 -0.0013 -0.0001 -0.0039 -0.0007 0.0019
# 11 -0.0003 0.0010 0.0005 -0.0002 0.0021 0.0027 0.0010 0.0014
# 12 0.0021 -0.0004 0.0022 -0.0017 0.0025 0.0058 0.0005 0.0004
# 13 -0.0557 0.0120 -0.0118 0.0075 0.0002 0.0024 0.0092 -0.0037
# 14 -0.0101 0.0028 -0.0011 -0.0093 0.0004 -0.0244 0.0166 -0.0324
# 15 0.0184 -0.0034 0.0029 -0.0139 -0.0003 -0.0358 0.0029 -0.0005
# 16 0.0045 -0.0004 -0.0026 -0.0019 0.0001 -0.0057 0.0004 0.0008
# 17 -0.0000 0.0009 0.0006 0.0018 0.0011 0.0034 0.0002 0.0017
# 18 -0.0030 0.0016 0.0043 -0.0060 0.0040 -0.0077 -0.0012 0.0043
# 19 0.0049 0.0020 -0.0004 0.0004 0.0010 0.0004 -0.0019 0.0038
# 20 0.0029 0.0041 0.0001 0.0015 0.0045 0.0038 0.0076 -0.0050
# 21 -0.0011 -0.0005 0.0008 -0.0006 0.0032 0.0021 -0.0039 0.0042
# 22 -0.2180 -0.0160 0.0312 -0.0734 0.0008 -0.0130 -0.1092 -0.0333
# 23 -0.0113 -0.0802 0.0089 0.0039 -0.0926 -0.0379 -0.0003 -0.2641
# 24 0.0261 0.0080 -0.0783 -0.0097 -0.0467 -0.2104 -0.0263 0.0100
# 25 0.3107 0.0467 -0.0853 -0.0188 0.0077 0.0389 -0.0270 -0.0427
# 26 0.0467 0.0818 -0.0090 0.0131 0.0120 -0.0103 -0.0578 -0.0258
# 27 -0.0853 -0.0090 0.1013 0.0564 -0.0074 -0.0403 0.0123 0.0109
# 28 -0.0188 0.0131 0.0564 0.0739 -0.0014 -0.0200 0.0134 -0.0081
# 29 0.0077 0.0120 -0.0074 -0.0014 0.1176 0.1027 -0.0066 -0.0488
# 30 0.0389 -0.0103 -0.0403 -0.0200 0.1027 0.3023 -0.0026 -0.0413
# 31 -0.0270 -0.0578 0.0123 0.0134 -0.0066 -0.0026 0.3598 -0.0789
# 32 -0.0427 -0.0258 0.0109 -0.0081 -0.0488 -0.0413 -0.0789 0.5106
# 33 0.0138 0.0159 0.0102 -0.0055 -0.0545 -0.0070 0.2075 -0.1235
# 34 0.0022 0.0005 -0.0008 -0.0002 0.0011 0.0022 -0.0001 0.0006
# 35 0.0022 0.0005 -0.0008 -0.0002 0.0011 0.0023 -0.0001 0.0004
# 36 0.0024 0.0005 -0.0007 -0.0002 0.0011 0.0024 -0.0001 0.0005
# 37 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0001 -0.0001 -0.0001
# 38 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001
# 39 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002
# 40 -0.0002 0.0002 -0.0001 -0.0000 0.0001 -0.0002 0.0001 0.0003
# 41 -0.0001 -0.0000 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0002
# 42 0.0000 -0.0001 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0001
# 43 -0.0025 -0.0005 0.0004 -0.0011 -0.0026 -0.0018 -0.2448 0.1604
# 44 0.0011 0.0047 -0.0027 -0.0015 0.0050 0.0004 0.1183 -0.1369
# 45 -0.0020 -0.0033 -0.0000 -0.0003 -0.0013 -0.0021 -0.1878 0.1350
#
# 33 34 35 36 37 38 39 40
# 1 0.0008 -0.0569 -0.0491 -0.0383 -0.1263 0.1209 -0.0373 -0.0493
# 2 0.0004 -0.0392 -0.2272 -0.1267 0.1117 -0.2260 0.0527 -0.0009
# 3 -0.0004 -0.0307 -0.1229 -0.1417 -0.0348 0.0534 -0.0674 0.0048
# 4 -0.0013 -0.0237 -0.0059 0.0048 -0.0385 -0.0068 0.0081 -0.0199
# 5 0.0018 -0.0350 -0.0045 0.0109 0.0158 0.0102 -0.0081 -0.0158
# 6 0.0014 -0.0188 -0.0013 0.0072 -0.0064 -0.0057 0.0022 0.0353
# 7 0.0024 -0.0075 -0.0010 0.0018 0.0004 -0.0021 -0.0019 0.0016
# 8 -0.0024 0.0037 0.0006 -0.0017 0.0098 0.0038 0.0012 0.0071
# 9 -0.0046 0.0060 0.0008 -0.0017 0.0062 0.0017 0.0020 0.0074
# 10 -0.0013 0.0029 -0.0008 -0.0015 0.0020 0.0006 0.0015 0.0014
# 11 0.0006 -0.0010 -0.0000 -0.0002 -0.0023 -0.0009 0.0000 -0.0024
# 12 0.0020 -0.0018 -0.0002 0.0009 -0.0027 -0.0011 -0.0004 -0.0024
# 13 0.0044 0.0003 0.0005 0.0003 0.0013 0.0003 0.0001 -0.0003
# 14 0.0181 -0.0011 -0.0002 -0.0001 -0.0001 -0.0007 0.0001 0.0012
# 15 0.0031 -0.0001 0.0005 0.0017 0.0004 0.0009 -0.0000 -0.0006
# 16 -0.0010 0.0004 0.0002 0.0002 -0.0001 -0.0001 0.0002 -0.0001
# 17 0.0013 -0.0004 -0.0006 -0.0006 -0.0002 0.0001 -0.0001 -0.0003
# 18 0.0020 -0.0016 -0.0016 -0.0016 -0.0005 -0.0000 -0.0005 -0.0006
# 19 -0.0023 -0.0005 0.0001 0.0003 -0.0004 -0.0002 0.0001 0.0000
# 20 0.0071 0.0003 0.0010 0.0012 -0.0003 -0.0003 0.0001 -0.0002
# 21 -0.0026 0.0002 0.0001 -0.0000 0.0001 -0.0001 -0.0000 0.0000
# 22 -0.0221 -0.0019 -0.0018 -0.0020 0.0008 -0.0002 -0.0000 -0.0000
# 23 0.0287 -0.0024 -0.0021 -0.0021 0.0001 0.0000 0.0002 -0.0008
# 24 -0.0925 -0.0010 -0.0011 -0.0015 0.0005 -0.0001 0.0001 0.0007
# 25 0.0138 0.0022 0.0022 0.0024 -0.0001 0.0002 0.0001 -0.0002
# 26 0.0159 0.0005 0.0005 0.0005 0.0000 0.0000 -0.0000 0.0002
# 27 0.0102 -0.0008 -0.0008 -0.0007 -0.0000 0.0000 -0.0000 -0.0001
# 28 -0.0055 -0.0002 -0.0002 -0.0002 -0.0001 0.0000 -0.0000 -0.0000
# 29 -0.0545 0.0011 0.0011 0.0011 0.0000 0.0000 -0.0000 0.0001
# 30 -0.0070 0.0022 0.0023 0.0024 -0.0001 -0.0001 -0.0000 -0.0002
# 31 0.2075 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0001
# 32 -0.1235 0.0006 0.0004 0.0005 -0.0001 0.0001 -0.0002 0.0003
# 33 0.2492 -0.0000 0.0001 0.0000 -0.0001 -0.0001 0.0001 -0.0002
# 34 -0.0000 0.0761 0.0580 0.0358 0.0072 0.0128 0.0110 0.0020
# 35 0.0001 0.0580 0.2401 0.1346 -0.0054 -0.0172 -0.0142 0.0032
# 36 0.0000 0.0358 0.1346 0.1431 0.0029 0.0074 0.0058 -0.0066
# 37 -0.0001 0.0072 -0.0054 0.0029 0.1503 -0.1280 0.0356 0.0040
# 38 -0.0001 0.0128 -0.0172 0.0074 -0.1280 0.2351 -0.0570 0.0024
# 39 0.0001 0.0110 -0.0142 0.0058 0.0356 -0.0570 0.0640 -0.0176
# 40 -0.0002 0.0020 0.0032 -0.0066 0.0040 0.0024 -0.0176 0.0607
# 41 0.0000 0.0023 0.0080 -0.0249 -0.0011 -0.0040 0.0253 0.0060
# 42 0.0001 -0.0004 0.0038 -0.0140 -0.0010 0.0006 -0.0061 -0.0201
# 43 -0.1952 -0.0000 -0.0002 -0.0002 -0.0001 0.0001 -0.0000 -0.0000
# 44 0.1058 0.0000 0.0002 0.0001 0.0000 -0.0001 0.0001 -0.0000
# 45 -0.1610 -0.0000 -0.0002 -0.0002 -0.0001 0.0002 -0.0001 0.0001
#
# 41 42 43 44 45
# 1 -0.0025 0.0132 0.0000 0.0005 -0.0002
# 2 -0.0621 0.0537 0.0001 0.0002 -0.0001
# 3 0.0500 -0.3077 -0.0001 -0.0000 0.0001
# 4 -0.0057 0.0106 -0.0008 0.0000 -0.0004
# 5 -0.0044 0.0024 -0.0005 0.0010 -0.0011
# 6 0.0050 -0.0019 -0.0005 0.0005 -0.0006
# 7 -0.0016 -0.0013 0.0003 0.0002 -0.0003
# 8 0.0046 -0.0023 0.0003 -0.0014 0.0014
# 9 0.0055 0.0000 0.0005 -0.0008 0.0010
# 10 0.0021 -0.0004 0.0000 -0.0003 0.0002
# 11 -0.0008 0.0003 -0.0001 0.0002 -0.0002
# 12 -0.0017 0.0004 0.0002 0.0001 -0.0004
# 13 0.0002 -0.0007 0.0010 -0.0040 -0.0004
# 14 0.0005 0.0001 -0.0007 -0.0043 0.0005
# 15 -0.0004 -0.0004 -0.0006 -0.0028 0.0020
# 16 0.0002 0.0002 -0.0001 -0.0002 0.0006
# 17 -0.0002 0.0002 -0.0002 0.0008 -0.0001
# 18 -0.0006 0.0003 -0.0006 0.0009 -0.0004
# 19 0.0000 0.0001 0.0003 0.0008 0.0000
# 20 -0.0000 -0.0002 -0.0013 -0.0013 -0.0006
# 21 0.0000 -0.0000 0.0004 0.0007 0.0001
# 22 0.0001 -0.0003 0.0110 0.0357 0.0008
# 23 0.0002 0.0003 -0.0037 -0.0400 0.0048
# 24 0.0003 -0.0003 0.0073 0.0327 0.0012
# 25 -0.0001 0.0000 -0.0025 0.0011 -0.0020
# 26 -0.0000 -0.0001 -0.0005 0.0047 -0.0033
# 27 -0.0001 0.0000 0.0004 -0.0027 -0.0000
# 28 0.0000 0.0001 -0.0011 -0.0015 -0.0003
# 29 -0.0001 -0.0001 -0.0026 0.0050 -0.0013
# 30 -0.0001 0.0000 -0.0018 0.0004 -0.0021
# 31 -0.0000 0.0000 -0.2448 0.1183 -0.1878
# 32 -0.0002 -0.0001 0.1604 -0.1369 0.1350
# 33 0.0000 0.0001 -0.1952 0.1058 -0.1610
# 34 0.0023 -0.0004 -0.0000 0.0000 -0.0000
# 35 0.0080 0.0038 -0.0002 0.0002 -0.0002
# 36 -0.0249 -0.0140 -0.0002 0.0001 -0.0002
# 37 -0.0011 -0.0010 -0.0001 0.0000 -0.0001
# 38 -0.0040 0.0006 0.0001 -0.0001 0.0002
# 39 0.0253 -0.0061 -0.0000 0.0001 -0.0001
# 40 0.0060 -0.0201 -0.0000 -0.0000 0.0001
# 41 0.0586 -0.0586 -0.0000 0.0001 -0.0001
# 42 -0.0586 0.3295 0.0002 -0.0002 0.0002
# 43 -0.0000 0.0002 0.2369 -0.1509 0.1899
# 44 0.0001 -0.0002 -0.1509 0.1718 -0.1349
# 45 -0.0001 0.0002 0.1899 -0.1349 0.1601
#
#
# finite difference derivative dipole; delta = 1.0000000000000000E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = 0.7612 [ 3.6563]
# d_dipole_x/ = 0.1207 [ 0.5796]
# d_dipole_x/ = -0.0537 [ -0.2580]
# d_dipole_x/ = -1.0431 [ -5.0100]
# d_dipole_x/ = -0.5296 [ -2.5439]
# d_dipole_x/ = -0.1136 [ -0.5455]
# d_dipole_x/ = 1.0851 [ 5.2122]
# d_dipole_x/ = 0.5090 [ 2.4449]
# d_dipole_x/ = 0.0331 [ 0.1591]
# d_dipole_x/ = -0.5990 [ -2.8770]
# d_dipole_x/ = -0.0863 [ -0.4144]
# d_dipole_x/ = 0.0584 [ 0.2805]
# d_dipole_x/ = 0.6722 [ 3.2287]
# d_dipole_x/ = 0.1630 [ 0.7832]
# d_dipole_x/ = -0.1482 [ -0.7117]
# d_dipole_x/ = -0.3686 [ -1.7704]
# d_dipole_x/ = 0.0141 [ 0.0675]
# d_dipole_x/ = 0.1176 [ 0.5649]
# d_dipole_x/ = -0.3460 [ -1.6618]
# d_dipole_x/ = -0.1717 [ -0.8248]
# d_dipole_x/ = 0.0020 [ 0.0094]
# d_dipole_x/ = 1.4489 [ 6.9595]
# d_dipole_x/ = -0.0255 [ -0.1224]
# d_dipole_x/ = 0.0377 [ 0.1809]
# d_dipole_x/ = -0.9864 [ -4.7381]
# d_dipole_x/ = -0.0370 [ -0.1778]
# d_dipole_x/ = 0.0890 [ 0.4273]
# d_dipole_x/ = -0.3263 [ -1.5674]
# d_dipole_x/ = 0.0433 [ 0.2081]
# d_dipole_x/ = -0.0306 [ -0.1472]
# d_dipole_x/ = -0.4337 [ -2.0833]
# d_dipole_x/ = -0.0083 [ -0.0399]
# d_dipole_x/ = 0.0568 [ 0.2726]
# d_dipole_x/ = 0.0370 [ 0.1777]
# d_dipole_x/ = -0.0612 [ -0.2941]
# d_dipole_x/ = -0.0240 [ -0.1152]
# d_dipole_x/ = -0.0368 [ -0.1768]
# d_dipole_x/ = 0.0856 [ 0.4114]
# d_dipole_x/ = 0.0008 [ 0.0039]
# d_dipole_x/ = -0.0034 [ -0.0166]
# d_dipole_x/ = -0.0138 [ -0.0661]
# d_dipole_x/ = 0.0442 [ 0.2123]
# d_dipole_x/ = 0.2483 [ 1.1925]
# d_dipole_x/ = -0.0259 [ -0.1246]
# d_dipole_x/ = -0.0763 [ -0.3663]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = 0.2334 [ 1.1213]
# d_dipole_y/ = 0.4119 [ 1.9786]
# d_dipole_y/ = -0.0780 [ -0.3744]
# d_dipole_y/ = -0.5356 [ -2.5728]
# d_dipole_y/ = -0.8562 [ -4.1125]
# d_dipole_y/ = -0.3271 [ -1.5710]
# d_dipole_y/ = 0.1344 [ 0.6454]
# d_dipole_y/ = 1.1898 [ 5.7148]
# d_dipole_y/ = 0.7403 [ 3.5559]
# d_dipole_y/ = 0.1084 [ 0.5204]
# d_dipole_y/ = -0.6898 [ -3.3131]
# d_dipole_y/ = -0.3830 [ -1.8394]
# d_dipole_y/ = 0.0711 [ 0.3413]
# d_dipole_y/ = 1.1074 [ 5.3189]
# d_dipole_y/ = 0.0773 [ 0.3714]
# d_dipole_y/ = 0.0665 [ 0.3196]
# d_dipole_y/ = -0.2655 [ -1.2751]
# d_dipole_y/ = -0.1301 [ -0.6251]
# d_dipole_y/ = -0.1348 [ -0.6477]
# d_dipole_y/ = -0.7763 [ -3.7286]
# d_dipole_y/ = 0.0857 [ 0.4118]
# d_dipole_y/ = 0.1593 [ 0.7652]
# d_dipole_y/ = 1.4289 [ 6.8631]
# d_dipole_y/ = 0.1016 [ 0.4881]
# d_dipole_y/ = -0.1412 [ -0.6780]
# d_dipole_y/ = -0.3354 [ -1.6112]
# d_dipole_y/ = 0.0568 [ 0.2727]
# d_dipole_y/ = -0.0082 [ -0.0396]
# d_dipole_y/ = -0.4144 [ -1.9904]
# d_dipole_y/ = -0.2426 [ -1.1651]
# d_dipole_y/ = 0.0359 [ 0.1722]
# d_dipole_y/ = -1.0027 [ -4.8162]
# d_dipole_y/ = 0.1249 [ 0.6002]
# d_dipole_y/ = -0.0413 [ -0.1983]
# d_dipole_y/ = -0.0219 [ -0.1054]
# d_dipole_y/ = -0.0785 [ -0.3770]
# d_dipole_y/ = -0.0277 [ -0.1331]
# d_dipole_y/ = -0.0512 [ -0.2461]
# d_dipole_y/ = 0.0417 [ 0.2004]
# d_dipole_y/ = -0.0450 [ -0.2159]
# d_dipole_y/ = 0.0544 [ 0.2613]
# d_dipole_y/ = 0.0521 [ 0.2500]
# d_dipole_y/ = -0.0259 [ -0.1246]
# d_dipole_y/ = 0.3656 [ 1.7559]
# d_dipole_y/ = -0.0177 [ -0.0852]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = 0.0263 [ 0.1264]
# d_dipole_z/ = 0.0656 [ 0.3152]
# d_dipole_z/ = 0.2292 [ 1.1009]
# d_dipole_z/ = -0.2065 [ -0.9918]
# d_dipole_z/ = -0.3397 [ -1.6316]
# d_dipole_z/ = -0.4630 [ -2.2241]
# d_dipole_z/ = -0.0117 [ -0.0564]
# d_dipole_z/ = 0.6236 [ 2.9953]
# d_dipole_z/ = 0.7371 [ 3.5405]
# d_dipole_z/ = 0.1223 [ 0.5874]
# d_dipole_z/ = -0.2679 [ -1.2868]
# d_dipole_z/ = -0.6045 [ -2.9035]
# d_dipole_z/ = -0.0830 [ -0.3989]
# d_dipole_z/ = 0.0553 [ 0.2657]
# d_dipole_z/ = 1.1033 [ 5.2995]
# d_dipole_z/ = 0.1265 [ 0.6077]
# d_dipole_z/ = -0.0623 [ -0.2992]
# d_dipole_z/ = -0.7720 [ -3.7082]
# d_dipole_z/ = -0.0204 [ -0.0982]
# d_dipole_z/ = 0.0370 [ 0.1777]
# d_dipole_z/ = -0.2371 [ -1.1390]
# d_dipole_z/ = -0.1970 [ -0.9463]
# d_dipole_z/ = 0.0734 [ 0.3524]
# d_dipole_z/ = 1.2343 [ 5.9288]
# d_dipole_z/ = 0.2027 [ 0.9738]
# d_dipole_z/ = 0.0736 [ 0.3536]
# d_dipole_z/ = -0.3290 [ -1.5802]
# d_dipole_z/ = -0.0422 [ -0.2027]
# d_dipole_z/ = -0.1417 [ -0.6808]
# d_dipole_z/ = -0.7625 [ -3.6624]
# d_dipole_z/ = 0.0843 [ 0.4051]
# d_dipole_z/ = 0.0458 [ 0.2201]
# d_dipole_z/ = -0.4000 [ -1.9212]
# d_dipole_z/ = -0.0155 [ -0.0747]
# d_dipole_z/ = -0.0761 [ -0.3653]
# d_dipole_z/ = 0.0383 [ 0.1842]
# d_dipole_z/ = -0.0336 [ -0.1613]
# d_dipole_z/ = 0.0325 [ 0.1559]
# d_dipole_z/ = 0.0620 [ 0.2976]
# d_dipole_z/ = -0.0611 [ -0.2935]
# d_dipole_z/ = 0.0031 [ 0.0147]
# d_dipole_z/ = -0.0757 [ -0.3637]
# d_dipole_z/ = -0.0850 [ -0.4081]
# d_dipole_z/ = 0.0067 [ 0.0321]
# d_dipole_z/ = 0.2861 [ 1.3741]
#
#
# triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-183506/dft-b3lyp-183506.hess
# derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-183506/dft-b3lyp-183506.fd_ddipole
#
# Deleting state for dft with suffix hess
# /anfhome/eric.bylaska/Work/SNWC/arrows-183506/dft-b3lyp-183506.movecs
#
#
#
# Vibrational analysis via the FX method
#
# See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
#
# Vib: Default input used
#
# Nuclear Hessian passed symmetry test
#
#
#
# ---------------------------- Atom information ----------------------------
# atom # X Y Z mass
# --------------------------------------------------------------------------
# C 1 -5.8080911D+00 -1.9238959D+00 -6.5831803D-01 1.2000000D+01
# O 2 -3.2029761D+00 -1.3902914D+00 -1.2791778D+00 1.5994910D+01
# C 3 -2.1896617D+00 5.6763060D-01 -8.3616345D-02 1.2000000D+01
# O 4 -3.2161320D+00 1.9253950D+00 1.4090400D+00 1.5994910D+01
# C 5 6.1894878D-01 9.2874822D-01 -8.4272379D-01 1.2000000D+01
# F 6 1.0337234D+00 1.2044922D-01 -3.2333980D+00 1.8998400D+01
# F 7 1.1729499D+00 3.4136489D+00 -7.3082006D-01 1.8998400D+01
# C 8 2.4798344D+00 -4.8214791D-01 9.3211700D-01 1.2000000D+01
# F 9 4.8818194D+00 -5.4838290D-02 1.2791606D-01 1.8998400D+01
# F 10 2.3295380D+00 5.4023825D-01 3.2862791D+00 1.8998400D+01
# O 11 1.9257846D+00 -2.9735434D+00 9.5463518D-01 1.5994910D+01
# H 12 -6.3090846D+00 -3.5538987D+00 -1.7928779D+00 1.0078250D+00
# H 13 -6.9883340D+00 -3.0987548D-01 -1.1295725D+00 1.0078250D+00
# H 14 -5.9798843D+00 -2.3415356D+00 1.3460996D+00 1.0078250D+00
# H 15 3.1578505D+00 -3.8551716D+00 1.9732893D+00 1.0078250D+00
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 3.58545D+01
# 2 -2.27703D+00 5.05249D+01
# 3 3.46224D+00 2.10498D+00 4.94821D+01
# 4 -1.21127D+01 -4.72788D-02 2.95356D+00 2.50083D+01
# 5 -1.45541D+00 -5.44042D+00 3.08149D-02 7.98054D+00 2.07653D+01
# 6 1.77705D+00 -5.77589D-01 -5.85417D+00 -1.59846D+00 9.55008D+00 1.33209D+01
# 7 -2.91505D+00 -3.47548D+00 -1.69994D+00 -1.12013D+01 -4.35581D+00 -1.01250D+00 5.25001D+01
# 8 -2.96308D+00 -1.45547D+00 -1.49669D-01 -5.55884D+00 -1.41777D+01 -5.61097D+00 -4.31199D+00 5.04452D+01
# 9 -1.13925D+00 8.91110D-02 6.49002D-01 -1.95641D+00 -6.03827D+00 -8.76469D+00 -1.59584D+01 2.73964D+01 4.67641D+01
# 10 -2.99773D-01 -6.04057D-02 -1.02362D-01 1.87432D+00 -5.18465D-01 -3.90157D-01 -1.87594D+01 1.29592D+01 1.54699D+01 1.54735D+01
# 11 1.06427D+00 1.23767D-01 2.89006D-02 6.88693D-03 -3.41425D+00 -4.31628D+00 1.26882D+01 -2.24646D+01 -1.86226D+01 -1.20903D+01
# 12 7.21143D-01 4.78387D-01 -3.50163D-01 -5.20438D-02 -4.28557D+00 -1.59208D+00 1.51585D+01 -1.84243D+01 -2.60187D+01 -1.49426D+01
# 13 2.27407D-01 -2.10713D-01 1.53139D-01 -1.18848D+00 -9.00941D-01 6.62560D-02 -1.28682D+01 -3.18310D-01 -6.51870D-01 -6.47984D-01
# 14 -1.85348D-01 -1.02438D-02 -4.63395D-01 -2.02446D+00 -6.00493D-01 -2.68878D-01 -1.55573D+00 -5.34237D+00 2.13796D+00 1.85314D+00
# 15 1.16335D-01 -4.82624D-01 6.79934D-02 -1.42232D+00 -9.09943D-01 2.54235D-01 1.73983D+00 2.10900D+00 -6.20887D+00 1.76854D+00
# 16 1.21664D-01 9.62572D-02 -1.24913D-02 -2.36264D-01 4.84554D-02 1.55372D-01 2.86976D-01 3.22525D-01 2.13973D+00 -6.57352D-01
# 17 7.78657D-02 3.55528D-02 3.86883D-02 -3.32510D-02 1.88644D-01 2.30540D-01 -1.43253D-02 -1.68395D-01 -6.62664D-01 2.91940D-02
# 18 -5.15573D-03 -4.75091D-03 4.92792D-02 2.51408D-01 2.98876D-01 2.83668D-01 -3.02993D-01 -1.30784D+00 -1.99188D+00 5.44877D-01
# 19 3.87839D-02 -9.26014D-03 -1.25878D-01 -5.10711D-01 -1.38142D-01 8.05686D-02 -4.12753D-01 -2.60254D+00 3.01248D-01 -1.64507D-02
# 20 1.24816D-01 -1.76031D-02 -8.13183D-02 -4.17778D-01 1.21830D-01 3.05152D-01 -1.37628D-01 -2.33285D+00 -7.24421D-01 -1.30082D-01
# 21 5.97399D-03 3.10344D-02 1.45567D-02 1.28746D-01 1.18313D-01 5.74000D-02 1.63560D-01 1.00488D-01 1.58890D-01 -2.94847D-02
# 22 -2.43995D-01 -1.15180D-01 6.32263D-02 7.40791D-02 -2.36263D-01 -1.58858D-01 -2.20317D+00 1.29201D+00 -8.70802D-01 1.99695D-01
# 23 -2.20897D-02 -3.37471D-02 1.28859D-02 -3.55096D-01 -6.90213D-01 -1.17971D-01 1.01820D+00 1.82709D+00 -2.24055D-01 -3.55875D-01
# 24 -2.15724D-01 5.20689D-03 5.10882D-02 3.31102D-01 -1.24415D-01 -3.55108D-01 -1.06009D+00 2.40875D-02 2.28282D+00 4.50467D-01
# 25 9.36556D-02 -5.23701D-03 1.31660D-02 -1.68800D-01 -2.26004D-02 4.88920D-02 4.28160D-01 2.82458D-01 -5.56778D-01 -1.49526D-01
# 26 6.08043D-03 9.16854D-03 -1.82519D-03 8.53971D-02 1.32714D-01 2.76112D-02 -1.40317D-01 -3.18686D-01 7.33061D-02 4.71121D-02
# 27 1.50215D-02 -5.00422D-03 -4.68063D-03 -4.15431D-02 -3.39828D-06 4.52161D-02 1.07593D-01 2.02202D-02 -2.87022D-01 -7.31640D-02
# 28 2.52633D-02 1.24443D-02 -6.44826D-03 -1.59310D-02 -1.40677D-02 3.33755D-03 7.20236D-02 3.91474D-02 9.53029D-02 -7.60569D-02
# 29 1.36953D-02 3.81885D-03 -7.15158D-03 4.75809D-02 1.53512D-01 6.33658D-02 3.87368D-03 -3.48571D-01 -2.40461D-01 -4.75436D-03
# 30 5.47462D-02 8.73988D-03 -3.03150D-02 -5.13494D-02 1.25147D-01 1.22564D-01 3.88122D-01 -2.52935D-01 -5.76318D-01 -2.23370D-01
# 31 5.31208D-02 3.15863D-02 -1.62651D-02 -8.88332D-02 1.76837D-01 1.22452D-02 8.86576D-02 -2.66484D-01 -1.21079D-01 -4.42162D-02
# 32 -4.73489D-02 -3.40503D-02 3.18426D-02 2.47458D-01 2.60434D-01 7.74755D-02 -3.65564D-01 -3.80021D-01 -6.51843D-02 1.19459D-01
# 33 5.78620D-02 2.59436D-02 -2.55946D-02 -8.16663D-02 1.11805D-01 8.98468D-02 1.76796D-01 -1.75921D-01 -3.29965D-01 -8.40385D-02
# 34 -1.63589D+01 -1.12672D+01 -8.81863D+00 -5.91445D+00 -8.70942D+00 -4.67778D+00 -2.15063D+00 1.07720D+00 1.73503D+00 7.10085D-01
# 35 -1.41145D+01 -6.53337D+01 -3.53273D+01 -1.46531D+00 -1.13166D+00 -3.15849D-01 -2.86642D-01 1.62242D-01 2.28890D-01 -1.88936D-01
# 36 -1.10092D+01 -3.64282D+01 -4.07539D+01 1.20776D+00 2.71888D+00 1.80043D+00 5.20638D-01 -4.80684D-01 -4.95480D-01 -3.79250D-01
# 37 -3.63071D+01 3.21273D+01 -1.00134D+01 -9.58541D+00 3.93962D+00 -1.58341D+00 1.10128D-01 2.81116D+00 1.78325D+00 4.91661D-01
# 38 3.47578D+01 -6.49730D+01 1.53437D+01 -1.68450D+00 2.54505D+00 -1.40985D+00 -5.92618D-01 1.07924D+00 4.91076D-01 1.54244D-01
# 39 -1.07313D+01 1.51520D+01 -1.93832D+01 2.01192D+00 -2.02926D+00 5.45472D-01 -5.51521D-01 3.49132D-01 5.84992D-01 3.62588D-01
# 40 -1.41808D+01 -2.57938D-01 1.37515D+00 -4.94877D+00 -3.92956D+00 8.80340D+00 4.58488D-01 2.03948D+00 2.11868D+00 3.50893D-01
# 41 -7.24006D-01 -1.78442D+01 1.43844D+01 -1.40934D+00 -1.09692D+00 1.24811D+00 -4.56488D-01 1.31522D+00 1.58030D+00 5.35417D-01
# 42 3.80323D+00 1.54392D+01 -8.84902D+01 2.63744D+00 5.90881D-01 -4.67883D-01 -3.77989D-01 -6.48104D-01 6.33996D-03 -9.63484D-02
# 43 1.05069D-02 2.86397D-02 -3.14955D-02 -1.90508D-01 -1.31515D-01 -1.26940D-01 7.60027D-02 8.53757D-02 1.42309D-01 6.31248D-03
# 44 1.36134D-01 5.90817D-02 -1.24239D-02 1.18509D-02 2.47981D-01 1.22462D-01 5.07341D-02 -4.12225D-01 -2.41703D-01 -7.93387D-02
# 45 -6.59308D-02 -1.54146D-02 2.00087D-02 -1.08153D-01 -2.62254D-01 -1.60216D-01 -7.84922D-02 3.93325D-01 2.93741D-01 6.12826D-02
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 2.24056D+01
# 12 2.10794D+01 2.46559D+01
# 13 4.01244D-01 1.60139D+00 4.07630D+01
# 14 -1.84730D-01 -1.64555D+00 1.83068D+00 4.26882D+01
# 15 -1.04842D+00 -5.31014D-02 -1.52736D+00 -4.93634D-01 4.17639D+01
# 16 1.97522D-01 1.96452D-01 -5.29372D+00 2.56087D-01 2.43185D+00 3.80940D+00
# 17 1.45628D-01 1.09325D-01 6.69993D-01 -4.97709D+00 -2.92085D+00 -5.57276D-01 5.35449D+00
# 18 1.40890D-01 -1.19179D-02 2.31576D+00 -1.93417D+00 -1.67242D+01 -2.34648D+00 4.83471D+00 1.76894D+01
# 19 -8.72218D-02 -1.99629D-01 -5.59738D+00 -3.15612D+00 4.93313D-01 5.41373D-01 1.14441D-01 -1.75229D-01 4.27429D+00
# 20 5.00430D-01 1.71403D-01 -3.09710D+00 -1.74088D+01 1.59710D+00 -1.08560D-01 -2.03478D+00 -2.08528D+00 3.49064D+00 1.95939D+01
# 21 2.07785D-01 1.43219D-01 -6.00178D-02 3.49761D-01 -4.66859D+00 -3.54807D-01 -2.85435D+00 -6.14548D-01 -1.31924D-02 7.92325D-01
# 22 -9.12383D-02 1.12370D-01 -9.24664D+00 3.85553D+00 -4.99397D+00 2.65360D-01 -2.25629D-01 1.04744D+00 2.92585D-01 -1.13816D+00
# 23 -2.61753D-01 7.50104D-02 1.94859D+00 -5.92407D+00 3.27006D+00 -2.24758D-01 2.52362D-01 -1.26741D+00 9.49877D-01 -3.28054D+00
# 24 -1.50856D-01 -8.39452D-01 -2.06827D+00 3.34124D+00 -7.17945D+00 -1.03844D+00 3.28107D-01 -2.93728D+00 -1.66381D-01 -4.45262D-01
# 25 -1.51377D-02 1.20400D-01 -3.68920D+00 -6.66882D-01 1.21992D+00 2.34608D-01 -1.97339D-03 -1.56344D-01 2.60452D-01 1.51467D-01
# 26 5.66401D-02 -2.42266D-02 7.94769D-01 1.84086D-01 -2.26392D-01 -2.29144D-02 4.73068D-02 8.39974D-02 1.07595D-01 2.17292D-01
# 27 2.99046D-02 1.25143D-01 -7.83310D-01 -6.96613D-02 1.92037D-01 -1.34227D-01 3.18240D-02 2.27802D-01 -1.87717D-02 3.07500D-03
# 28 -1.07873D-02 -9.88749D-02 4.98203D-01 -6.13257D-01 -9.20275D-01 -9.86244D-02 9.28787D-02 -3.15288D-01 2.22331D-02 7.68316D-02
# 29 1.20055D-01 1.46110D-01 1.46932D-02 2.82337D-02 -2.18990D-02 7.30750D-03 5.75771D-02 2.12818D-01 5.09565D-02 2.37804D-01
# 30 1.55905D-01 3.31613D-01 1.56641D-01 -1.61481D+00 -2.37252D+00 -2.97711D-01 1.77484D-01 -4.04163D-01 2.02023D-02 1.98137D-01
# 31 6.43715D-02 2.96505D-02 6.62766D-01 1.19970D+00 2.12889D-01 2.18322D-02 1.42157D-02 -6.71617D-02 -1.08185D-01 4.36670D-01
# 32 8.88673D-02 2.68451D-02 -2.64285D-01 -2.34115D+00 -3.60720D-02 4.31614D-02 9.86876D-02 2.48229D-01 2.19666D-01 -2.89345D-01
# 33 3.75818D-02 1.26850D-01 3.16070D-01 1.30534D+00 2.20931D-01 -5.92110D-02 7.46502D-02 1.14230D-01 -1.34623D-01 4.09011D-01
# 34 -2.55004D-01 -4.49620D-01 8.02962D-02 -3.27489D-01 -4.09944D-02 8.52190D-02 -9.34325D-02 -3.57758D-01 -1.08541D-01 7.90486D-02
# 35 -9.98104D-03 -5.69894D-02 1.30818D-01 -4.66020D-02 1.49430D-01 5.64935D-02 -1.27366D-01 -3.58969D-01 2.54662D-02 2.35819D-01
# 36 -5.37643D-02 2.26796D-01 7.22320D-02 -3.26996D-02 4.83392D-01 4.15981D-02 -1.26646D-01 -3.69641D-01 7.05641D-02 2.71750D-01
# 37 -5.81095D-01 -6.70431D-01 3.69156D-01 -3.69838D-02 1.03999D-01 -2.96764D-02 -4.68401D-02 -1.03910D-01 -9.96561D-02 -6.90881D-02
# 38 -2.26734D-01 -2.73262D-01 9.47561D-02 -1.95399D-01 2.54641D-01 -1.94978D-02 3.04857D-02 -1.08841D-02 -4.60908D-02 -6.93351D-02
# 39 7.66993D-03 -9.88228D-02 4.24938D-02 2.40386D-02 -3.75976D-03 3.67348D-02 -1.25316D-02 -1.05500D-01 1.51416D-02 1.99878D-02
# 40 -6.06858D-01 -5.85662D-01 -7.42218D-02 3.31226D-01 -1.76555D-01 -1.98727D-02 -5.85602D-02 -1.40934D-01 1.83982D-03 -3.51850D-02
# 41 -1.91407D-01 -4.20623D-01 4.32218D-02 1.34485D-01 -1.02967D-01 4.37237D-02 -3.48569D-02 -1.31331D-01 6.77052D-03 -8.19691D-03
# 42 6.71652D-02 1.01324D-01 -2.07865D-01 3.79913D-02 -1.06400D-01 4.97695D-02 3.62998D-02 6.45571D-02 2.38768D-02 -4.27286D-02
# 43 -1.47764D-02 4.32712D-02 2.82245D-01 -1.93816D-01 -1.60404D-01 -2.44296D-02 -3.87957D-02 -1.35641D-01 5.87616D-02 -2.98719D-01
# 44 6.12016D-02 2.36929D-02 -1.13750D+00 -1.24101D+00 -8.12007D-01 -4.26996D-02 1.85525D-01 2.00865D-01 1.75779D-01 -2.88167D-01
# 45 -4.62819D-02 -9.03442D-02 -1.23237D-01 1.58072D-01 5.84409D-01 1.29760D-01 -1.86403D-02 -8.07214D-02 8.59806D-03 -1.30502D-01
#
#
# 21 22 23 24 25 26 27 28 29 30
# ----- ----- ----- ----- -----
# 21 3.84951D+00
# 22 5.67502D-01 4.29764D+01
# 23 1.17142D+00 -1.83108D+00 4.85775D+01
# 24 1.26602D-01 4.27199D+00 -3.19374D+00 4.13247D+01
# 25 -6.02076D-02 -1.44363D+01 -7.49563D-01 1.72691D+00 1.63541D+01
# 26 -2.52576D-02 -1.05781D+00 -5.31232D+00 5.33097D-01 2.45740D+00 4.30717D+00
# 27 4.35004D-02 2.06359D+00 5.89524D-01 -5.18317D+00 -4.49185D+00 -4.76247D-01 5.33386D+00
# 28 -3.02624D-02 -4.86301D+00 2.55124D-01 -6.44182D-01 -9.87364D-01 6.89104D-01 2.96744D+00 3.88835D+00
# 29 1.69253D-01 5.13248D-02 -6.13582D+00 -3.08968D+00 4.07237D-01 6.32398D-01 -3.87279D-01 -7.27203D-02 6.19153D+00
# 30 1.10635D-01 -8.61001D-01 -2.50835D+00 -1.39344D+01 2.04875D+00 -5.40245D-01 -2.11929D+00 -1.05152D+00 5.40821D+00 1.59106D+01
# 31 -2.21996D-01 -7.88314D+00 -2.26669D-02 -1.89937D+00 -1.54630D+00 -3.31833D+00 7.03617D-01 7.71565D-01 -3.80287D-01 -1.48085D-01
# 32 2.42696D-01 -2.40433D+00 -1.90616D+01 7.19021D-01 -2.44767D+00 -1.47760D+00 6.24618D-01 -4.64666D-01 -2.79987D+00 -2.36654D+00
# 33 -1.46593D-01 -1.59437D+00 2.07031D+00 -6.67690D+00 7.92161D-01 9.11158D-01 5.87050D-01 -3.16429D-01 -3.12639D+00 -4.00544D-01
# 34 4.32857D-02 -5.39158D-01 -6.86757D-01 -2.83529D-01 5.04444D-01 1.24585D-01 -1.83178D-01 -4.93812D-02 2.50536D-01 5.03527D-01
# 35 2.21008D-02 -5.12395D-01 -6.12628D-01 -3.27437D-01 4.94679D-01 1.06512D-01 -1.73278D-01 -5.28354D-02 2.42724D-01 5.26207D-01
# 36 -9.10886D-03 -5.79668D-01 -6.05955D-01 -4.23219D-01 5.47944D-01 1.03810D-01 -1.67334D-01 -4.42044D-02 2.46882D-01 5.39033D-01
# 37 2.15956D-02 2.28515D-01 2.99023D-02 1.48190D-01 -2.66332D-02 1.29838D-03 -1.01713D-02 -2.33587D-02 1.32938D-03 -3.29956D-02
# 38 -1.18841D-02 -5.41021D-02 7.00469D-03 -2.93523D-02 4.50294D-02 3.23284D-03 7.70903D-04 3.59690D-03 1.40677D-03 -2.17441D-02
# 39 -3.52449D-03 -1.25511D-02 5.04123D-02 1.92001D-02 1.77269D-02 -8.05757D-03 -3.30279D-03 -1.82703D-04 -9.60313D-03 -3.78145D-03
# 40 9.47164D-04 -1.26345D-02 -2.39096D-01 2.08271D-01 -3.91535D-02 4.18461D-02 -3.42207D-02 -3.75032D-03 2.13050D-02 -4.87402D-02
# 41 4.91013D-03 3.35169D-02 5.48095D-02 1.00250D-01 -1.43401D-02 -5.01127D-03 -1.25864D-02 1.82188D-03 -1.23682D-02 -2.88852D-02
# 42 -5.42184D-05 -9.18543D-02 8.35670D-02 -9.79157D-02 6.30422D-03 -1.21463D-02 1.00128D-02 1.63771D-02 -1.49945D-02 5.60894D-03
# 43 9.90039D-02 3.15395D+00 -1.07589D+00 2.08590D+00 -5.60457D-01 -1.24654D-01 8.54902D-02 -2.62075D-01 -5.91706D-01 -4.04758D-01
# 44 1.65195D-01 1.02674D+01 -1.15081D+01 9.41440D+00 2.43558D-01 1.06723D+00 -6.09521D-01 -3.37905D-01 1.13698D+00 8.34908D-02
# 45 2.06987D-02 2.34990D-01 1.38099D+00 3.49491D-01 -4.66119D-01 -7.46733D-01 -2.79948D-03 -5.85411D-02 -3.06794D-01 -4.75605D-01
#
#
# 31 32 33 34 35 36 37 38 39 40
# ----- ----- ----- ----- -----
# 31 2.24929D+01
# 32 -4.93182D+00 3.19221D+01
# 33 1.29712D+01 -7.72259D+00 1.55808D+01
# 34 -1.27253D-02 1.59689D-01 -4.87209D-06 7.55194D+01
# 35 -1.84021D-02 9.29306D-02 1.44947D-02 5.75091D+01 2.38196D+02
# 36 -1.28583D-02 1.36763D-01 9.98409D-03 3.55194D+01 1.33507D+02 1.42008D+02
# 37 -3.47644D-02 -2.86185D-02 -1.49282D-02 7.13021D+00 -5.34716D+00 2.92170D+00 1.49136D+02
# 38 1.14722D-02 3.45026D-02 -1.45684D-02 1.26792D+01 -1.70265D+01 7.37879D+00 -1.26986D+02 2.33243D+02
# 39 1.16058D-02 -5.68095D-02 2.13131D-02 1.09573D+01 -1.40903D+01 5.80075D+00 3.53515D+01 -5.65544D+01 6.35458D+01
# 40 3.22028D-02 8.32223D-02 -4.11138D-02 1.97187D+00 3.20750D+00 -6.54137D+00 3.94207D+00 2.34129D+00 -1.74239D+01 6.02683D+01
# 41 -6.66756D-03 -6.14432D-02 4.34977D-03 2.32949D+00 7.92786D+00 -2.46880D+01 -1.10904D+00 -3.99501D+00 2.51392D+01 5.91741D+00
# 42 1.18590D-03 -1.75675D-02 1.33637D-02 -4.23501D-01 3.79471D+00 -1.39399D+01 -9.77816D-01 6.19343D-01 -6.01362D+00 -1.99323D+01
# 43 -6.09637D+01 3.99496D+01 -4.86055D+01 -4.13158D-02 -1.95225D-01 -1.63362D-01 -1.46118D-01 1.34943D-01 -4.14449D-02 -2.92783D-02
# 44 2.94754D+01 -3.40873D+01 2.63536D+01 1.29878D-02 2.10331D-01 1.32932D-01 6.54390D-03 -1.39419D-01 8.55060D-02 -4.65882D-02
# 45 -4.67669D+01 3.36186D+01 -4.01059D+01 -1.60605D-02 -1.98348D-01 -1.51355D-01 -8.21074D-02 1.56323D-01 -7.96068D-02 5.41024D-02
#
#
# 41 42 43 44 45
# ----- ----- ----- ----- -----
# 41 5.80974D+01
# 42 -5.81625D+01 3.26991D+02
# 43 -2.88661D-02 2.04119D-01 2.35085D+02
# 44 6.82573D-02 -1.58697D-01 -1.49681D+02 1.70513D+02
# 45 -6.18051D-02 2.12653D-01 1.88410D+02 -1.33866D+02 1.58823D+02
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -56.71 -52.29 -39.10 -15.61 -11.50 27.03
#
# 1 -0.04487 -0.07028 -0.01311 0.02132 0.02636 0.00351
# 2 0.00080 -0.01180 -0.02364 -0.08923 -0.07024 -0.01513
# 3 0.01165 -0.01208 -0.00586 0.07611 0.04835 -0.13491
# 4 -0.04298 -0.06624 -0.02208 0.00744 0.02152 0.00124
# 5 0.01408 -0.03446 -0.00873 -0.05051 -0.05850 0.02156
# 6 0.02787 -0.01398 -0.03043 0.05235 0.04100 -0.11148
# 7 -0.06196 -0.04453 -0.01939 -0.00498 0.01131 0.00370
# 8 0.02832 -0.04883 -0.00629 -0.04358 -0.04367 -0.04401
# 9 0.02997 -0.00847 -0.03576 0.05302 0.02443 -0.00537
# 10 -0.08197 -0.02929 -0.01051 -0.00714 0.00561 0.00815
# 11 0.02568 -0.04481 -0.01480 -0.06518 -0.03771 -0.12780
# 12 0.01650 -0.00103 -0.02168 0.07081 0.01494 0.07325
# 13 -0.05857 -0.04256 -0.02753 -0.01815 0.00795 0.00169
# 14 0.04152 -0.06666 0.01166 -0.00426 -0.03383 0.00260
# 15 0.04073 -0.01373 -0.06343 0.02163 0.02066 0.01158
# 16 -0.05018 -0.04624 -0.03441 -0.04481 0.02193 0.03229
# 17 0.05379 -0.08087 -0.01391 0.03901 -0.08299 0.02834
# 18 0.03698 -0.00892 -0.05553 0.00214 0.03960 0.00805
# 19 -0.06648 -0.03508 -0.05178 -0.04105 -0.01578 -0.03271
# 20 0.04259 -0.06659 0.01943 -0.00076 -0.02560 0.01054
# 21 0.05280 -0.02895 -0.09779 0.05409 -0.03349 0.03596
# 22 -0.05305 -0.04453 -0.00135 0.02330 0.01593 0.00462
# 23 0.03978 -0.05968 0.05412 -0.01441 0.02377 0.01027
# 24 0.03460 -0.00604 -0.05626 -0.02974 0.05775 0.01451
# 25 -0.05476 -0.04349 -0.00995 0.00661 0.01405 0.00488
# 26 0.04458 -0.06624 0.06407 0.02656 0.02550 0.00616
# 27 0.02919 -0.00889 -0.07812 -0.05649 0.05308 0.00904
# 28 -0.04846 -0.04151 0.00625 0.04499 0.00235 0.01100
# 29 0.03528 -0.04682 0.08317 -0.05511 0.07560 0.01498
# 30 0.03704 -0.01131 -0.06800 -0.01034 0.03385 0.01269
# 31 -0.04753 -0.04782 0.01937 0.05208 0.03635 0.00020
# 32 0.03866 -0.05853 0.04977 -0.02090 0.01966 0.01114
# 33 0.03085 0.00587 -0.01918 -0.06260 0.11236 0.02034
# 34 -0.02744 -0.08507 -0.01514 0.03596 0.03513 0.00601
# 35 -0.00512 -0.00648 -0.02481 -0.09805 -0.08256 0.04032
# 36 0.01232 -0.01322 -0.00340 0.08239 0.06219 -0.21582
# 37 -0.05112 -0.05608 -0.02645 -0.00764 0.01493 -0.00046
# 38 -0.00747 -0.00087 -0.02935 -0.10759 -0.08165 0.00562
# 39 -0.00103 -0.01019 0.00767 0.08499 0.03760 -0.05443
# 40 -0.05648 -0.07241 0.00848 0.04510 0.03169 0.00584
# 41 0.00457 -0.01169 -0.02745 -0.08987 -0.05549 -0.11497
# 42 0.01148 -0.01224 -0.00477 0.07803 0.05186 -0.15554
# 43 -0.04012 -0.05022 0.02986 0.07509 0.04150 -0.00807
# 44 0.03864 -0.05553 0.07360 -0.02282 0.05232 0.01174
# 45 0.02180 0.01145 -0.01137 -0.09214 0.13429 0.03077
#
# 7 8 9 10 11 12
#
# Frequency 37.77 61.74 101.32 145.02 190.12 196.60
#
# 1 -0.04063 -0.04817 -0.05424 0.00014 -0.05878 0.00960
# 2 0.09319 0.09053 0.05974 -0.01071 0.05792 -0.05577
# 3 0.04825 0.01494 -0.10940 0.00208 0.09580 0.04619
# 4 -0.03995 -0.04044 0.00376 0.00346 -0.05916 -0.05671
# 5 0.06153 0.04167 -0.04664 -0.01313 -0.03725 0.09230
# 6 0.02244 0.00237 0.04030 0.01590 -0.03188 -0.10862
# 7 0.00716 0.00614 -0.01565 -0.00748 0.00128 -0.03801
# 8 0.01630 0.00079 -0.01770 0.00367 -0.04962 0.04530
# 9 0.05242 0.02608 0.01321 -0.00247 -0.05881 -0.04150
# 10 0.04907 0.04489 -0.05326 -0.02404 0.02363 -0.04064
# 11 -0.00566 -0.01310 0.03690 0.03238 -0.03070 0.02804
# 12 0.10261 0.06634 -0.06355 -0.04028 -0.06073 -0.02753
# 13 -0.00128 0.00047 -0.00446 -0.00238 0.00974 -0.01122
# 14 0.00212 -0.01489 -0.02545 -0.00465 -0.02316 -0.00751
# 15 0.01672 -0.00102 0.03528 0.00738 -0.01885 0.02455
# 16 -0.03150 -0.01285 -0.01404 -0.00362 0.08770 0.02168
# 17 -0.01338 -0.04410 -0.02049 -0.00813 0.06036 -0.04794
# 18 0.01746 0.00729 0.02970 0.00662 -0.03245 0.04331
# 19 0.00950 -0.00087 -0.02006 0.00123 -0.04843 0.02381
# 20 0.00118 -0.01186 -0.02161 -0.00544 -0.01296 -0.01404
# 21 -0.00442 -0.03509 0.03581 0.00608 0.07254 0.01136
# 22 0.01424 0.01229 0.03930 0.00427 0.00957 0.00241
# 23 0.00331 0.01111 -0.00492 -0.00340 -0.00727 -0.00537
# 24 0.00196 0.00496 0.00573 0.00181 -0.00198 0.02229
# 25 0.00293 0.01294 0.01774 0.00144 0.01076 -0.02388
# 26 -0.05676 0.10524 0.03058 0.00565 -0.00158 0.03865
# 27 -0.06288 0.05739 -0.04725 -0.00854 0.00344 -0.04124
# 28 0.08977 -0.06245 0.07784 0.01236 -0.00906 0.06008
# 29 0.04775 -0.04125 -0.00213 -0.00401 0.02694 -0.03517
# 30 -0.01408 0.02302 0.00798 0.00491 -0.01887 0.03635
# 31 -0.03335 0.08917 0.07879 0.01382 0.03093 0.03796
# 32 0.01358 -0.00597 -0.01147 -0.00425 -0.01116 -0.01288
# 33 0.05949 -0.05656 0.02212 0.00383 0.03190 0.01638
# 34 -0.08566 -0.09509 -0.02911 -0.16079 -0.16572 0.05221
# 35 0.12733 0.12205 0.02847 0.32170 0.05609 -0.11659
# 36 0.01923 -0.00940 -0.07558 -0.40509 0.14661 0.11503
# 37 -0.01850 -0.01374 0.03067 0.07102 -0.02289 -0.12483
# 38 0.12478 0.12655 0.07764 0.18851 0.09254 -0.14574
# 39 0.10134 0.05260 -0.26057 0.51202 0.12723 0.07486
# 40 -0.01877 -0.04139 -0.20656 0.09083 0.02469 0.15390
# 41 0.05209 0.06044 0.15075 -0.54949 0.10086 -0.01844
# 42 0.04149 0.00916 -0.10381 -0.10065 0.11148 0.06644
# 43 -0.03250 0.08714 0.11649 0.02606 0.04353 0.06918
# 44 0.00890 0.01263 0.00887 -0.00087 0.01238 -0.00038
# 45 0.05441 -0.03811 -0.00587 -0.00795 0.03706 -0.01049
#
# 13 14 15 16 17 18
#
# Frequency 228.40 278.58 297.32 319.70 339.02 368.71
#
# 1 0.00806 -0.01899 -0.01087 -0.04097 -0.10442 -0.02792
# 2 -0.02644 -0.02014 -0.00352 -0.08946 -0.06180 -0.01165
# 3 -0.01731 0.00351 0.01449 -0.05195 -0.01166 -0.00563
# 4 -0.00530 -0.03153 -0.02167 -0.04828 -0.07922 -0.01424
# 5 0.02917 0.02716 0.00895 0.04326 -0.02950 -0.02499
# 6 -0.01456 -0.02030 -0.03162 0.04148 0.04506 0.01353
# 7 -0.00556 -0.02179 -0.00840 -0.00638 -0.04775 -0.00600
# 8 0.01800 0.00760 -0.00908 0.02783 -0.00708 -0.00250
# 9 0.00648 0.01004 -0.00815 0.02310 0.01120 -0.02083
# 10 0.00185 -0.03580 -0.03074 0.10101 -0.04005 0.02218
# 11 0.01301 0.01064 -0.00383 0.10130 -0.02109 -0.01084
# 12 0.01510 -0.00334 -0.02837 0.02980 0.02859 0.00506
# 13 -0.00297 0.00219 0.00640 -0.00390 0.01759 -0.00869
# 14 -0.02557 0.00388 0.00310 -0.01749 0.00999 0.01807
# 15 -0.00878 0.00823 -0.00968 -0.01413 -0.01005 -0.03219
# 16 -0.08575 -0.02899 -0.08554 0.05801 0.06626 -0.01365
# 17 0.04087 0.00063 0.03018 0.01183 0.01203 0.09099
# 18 -0.04343 0.00460 -0.03512 -0.01518 -0.00482 -0.06186
# 19 0.09157 -0.03350 -0.02133 -0.08795 0.12611 0.02620
# 20 -0.04818 0.01366 0.00947 0.00090 -0.01189 0.01591
# 21 0.06444 -0.01472 -0.02465 0.00328 -0.00418 -0.09262
# 22 -0.00205 0.03561 0.05046 0.00615 0.00957 -0.01733
# 23 -0.02936 0.00306 0.00007 -0.01535 0.02158 -0.00996
# 24 -0.01563 0.00279 -0.00199 -0.00916 -0.00955 0.03973
# 25 -0.00430 0.08030 0.08352 0.01195 0.02469 -0.03842
# 26 0.00308 -0.08285 -0.01614 -0.01681 0.02026 0.00826
# 27 -0.00595 0.07956 0.07446 -0.00030 0.01713 0.00528
# 28 -0.06862 0.01150 0.05320 -0.01042 0.02483 0.03857
# 29 0.05631 0.04673 -0.03276 -0.01078 0.02418 -0.06463
# 30 -0.05352 -0.01676 0.01657 -0.01384 -0.00799 0.07648
# 31 0.07767 0.02594 0.01712 0.02802 -0.02976 0.01487
# 32 -0.04317 0.00536 0.00925 -0.02274 0.03523 -0.01802
# 33 0.07133 -0.02567 -0.00500 0.01454 -0.04958 0.09702
# 34 0.04349 0.00456 -0.02018 0.08817 -0.04903 -0.02619
# 35 -0.03359 -0.03242 -0.01299 -0.09538 -0.05715 -0.00565
# 36 -0.02282 0.01022 0.03194 -0.10202 -0.04452 -0.01533
# 37 -0.02839 -0.05681 -0.03062 -0.11340 -0.11290 -0.01230
# 38 -0.05189 -0.04543 -0.01397 -0.14746 -0.07356 -0.00305
# 39 -0.01358 0.01134 0.02862 -0.07188 -0.03137 -0.01540
# 40 0.01553 0.00916 0.02806 -0.09259 -0.15096 -0.04939
# 41 -0.03861 -0.02207 0.00616 -0.14654 -0.08943 -0.01637
# 42 -0.01912 0.00569 0.01989 -0.06775 -0.02140 -0.00863
# 43 0.11247 0.36222 -0.34657 -0.05081 -0.11267 0.24303
# 44 0.03884 -0.09398 0.07631 0.02876 -0.00126 -0.00976
# 45 0.10065 -0.51929 0.49398 0.15480 0.01823 -0.17127
#
# 19 20 21 22 23 24
#
# Frequency 381.10 499.75 550.45 579.79 595.74 720.42
#
# 1 0.01444 -0.05226 -0.00434 -0.00476 -0.02526 -0.02501
# 2 0.02560 -0.02544 -0.00114 0.00074 -0.01046 -0.00720
# 3 0.01252 0.00027 0.00164 -0.00126 0.00078 0.00504
# 4 0.01782 -0.03205 -0.00463 0.01010 -0.00984 -0.01145
# 5 0.02257 -0.04221 0.01810 -0.02106 -0.02250 0.03329
# 6 0.02294 -0.02427 0.00984 0.03080 -0.01449 0.02115
# 7 -0.03382 0.02185 0.00141 -0.03071 0.01238 0.04800
# 8 0.03948 -0.03734 0.00526 0.06574 -0.01281 -0.00459
# 9 0.03461 -0.03292 0.01874 -0.07738 -0.01235 0.01637
# 10 -0.12219 0.07037 -0.03375 0.00379 0.02839 -0.02495
# 11 -0.02752 -0.00827 -0.00366 -0.02516 -0.00466 -0.02438
# 12 0.03936 -0.03593 0.00472 0.02974 -0.01549 -0.02119
# 13 0.00299 0.01511 0.03140 -0.02534 0.00627 0.07613
# 14 0.02903 0.05610 0.00048 0.06140 0.03874 0.00863
# 15 0.00169 0.03442 -0.02814 -0.08000 0.03130 -0.01143
# 16 0.08078 -0.04601 0.00418 -0.00073 -0.01393 -0.01178
# 17 0.02113 -0.01226 -0.04272 -0.09468 0.00508 -0.03208
# 18 0.02167 0.07365 -0.03879 -0.06156 0.08110 -0.06035
# 19 -0.01044 0.03397 -0.00742 0.00569 0.01192 -0.01012
# 20 0.04148 0.08281 0.00933 0.08110 0.07674 0.07453
# 21 -0.06637 -0.00355 0.03902 0.07470 -0.02165 0.01255
# 22 0.00624 0.01229 0.05145 -0.04662 -0.00379 0.05065
# 23 -0.02601 0.03662 0.02578 0.01201 -0.05495 -0.06057
# 24 -0.01802 0.01213 -0.03646 -0.01813 -0.03733 0.05590
# 25 0.00965 0.01399 0.09605 -0.03464 0.00659 0.01343
# 26 -0.05754 -0.06835 0.03378 -0.02585 0.06571 0.03291
# 27 -0.03177 -0.06592 -0.04674 0.04725 0.04683 -0.04189
# 28 -0.05125 -0.07016 -0.05683 0.04501 0.02716 -0.01955
# 29 -0.01715 -0.01378 -0.09061 -0.01633 -0.02282 0.06472
# 30 -0.03137 0.03995 -0.01465 -0.00651 -0.11744 0.06868
# 31 0.08111 0.05388 -0.06761 0.04397 -0.04713 -0.02959
# 32 -0.04668 0.03845 0.06888 -0.00337 -0.08539 -0.10575
# 33 0.02267 -0.00860 0.10217 0.00760 0.05522 -0.01946
# 34 0.01366 -0.06446 0.01541 -0.00635 -0.03371 0.03888
# 35 0.02885 -0.02581 -0.00463 0.01256 -0.00873 -0.01302
# 36 0.00863 0.00579 -0.00374 -0.01787 0.00365 -0.01905
# 37 0.02194 -0.04429 -0.01795 0.02456 -0.01776 -0.06072
# 38 0.03077 -0.01986 -0.01172 0.01763 -0.00466 -0.03599
# 39 0.01233 0.00051 -0.00141 -0.01748 0.00331 -0.00529
# 40 0.00646 -0.04111 -0.00813 -0.04436 -0.01789 -0.04451
# 41 0.02632 -0.02160 -0.00640 -0.00315 -0.00984 -0.03127
# 42 0.01169 0.00179 0.00032 -0.00562 0.00126 -0.00146
# 43 0.00287 0.01814 0.07470 0.08832 0.03013 -0.11395
# 44 0.06540 0.08293 0.01349 0.10928 -0.06740 -0.24996
# 45 0.21550 0.07244 -0.12007 0.05329 -0.02048 -0.04175
#
# 25 26 27 28 29 30
#
# Frequency 752.04 829.18 958.36 1004.97 1096.87 1127.99
#
# 1 0.01490 0.01127 -0.14370 -0.09145 -0.04923 -0.03546
# 2 0.00158 -0.00574 -0.03949 -0.01395 0.00257 0.00852
# 3 -0.00181 -0.01015 0.02549 0.02590 0.02238 0.02270
# 4 0.01761 0.02153 0.10978 0.07877 0.06006 0.04827
# 5 -0.04698 -0.09187 -0.02828 0.03658 0.03374 0.02858
# 6 0.01683 -0.10160 -0.05607 -0.01262 -0.00272 0.00143
# 7 -0.08222 -0.08027 0.04323 0.05950 0.00020 -0.02090
# 8 0.11806 -0.04349 0.09079 -0.01141 -0.03849 -0.02870
# 9 -0.15034 0.09529 -0.01360 0.03149 0.01102 -0.00600
# 10 0.02809 0.00473 -0.02117 -0.00136 0.00889 0.01575
# 11 -0.01253 0.10292 0.01747 -0.01364 -0.00534 -0.01096
# 12 0.05071 0.05972 0.03816 -0.02306 -0.01733 -0.01692
# 13 -0.05144 -0.04279 0.10124 -0.06754 -0.12029 -0.13566
# 14 -0.00114 0.01020 -0.01528 0.06069 -0.00699 0.02127
# 15 0.00368 -0.00832 0.03160 -0.04785 0.01638 0.01106
# 16 -0.00767 0.01839 -0.01228 0.00619 0.01163 0.01521
# 17 0.02014 -0.01890 0.00071 0.00038 -0.00615 -0.00603
# 18 0.03935 -0.03776 -0.00920 0.02369 -0.03370 0.00002
# 19 -0.01024 0.01922 -0.02476 -0.00063 0.01616 0.01419
# 20 -0.03765 0.03652 -0.02115 -0.03959 0.02026 0.00562
# 21 -0.00918 0.00593 -0.00321 0.00374 -0.00027 0.00029
# 22 0.02124 -0.00121 0.03966 -0.10862 -0.04307 0.15091
# 23 -0.02782 -0.00987 -0.01131 0.01090 0.01954 -0.02900
# 24 0.03098 -0.00685 0.01225 -0.06958 0.17679 -0.12035
# 25 0.08253 0.02616 -0.04828 0.07175 0.03156 -0.04889
# 26 0.01929 0.00722 -0.00524 0.01031 -0.00204 -0.00799
# 27 -0.03444 -0.00950 0.00893 -0.01115 -0.01621 0.02281
# 28 -0.01955 -0.00307 -0.00148 0.00752 0.00157 -0.01159
# 29 0.02291 0.01493 -0.00909 0.02035 -0.02483 0.01067
# 30 0.02747 0.02626 -0.02245 0.05310 -0.06968 0.03435
# 31 -0.02177 -0.00838 0.00808 -0.02237 0.02695 0.00856
# 32 -0.03487 -0.03203 0.03598 -0.05959 0.02261 0.01935
# 33 -0.00398 -0.00116 0.00054 -0.00580 -0.00380 0.02390
# 34 -0.04141 -0.22294 -0.17153 0.00748 0.08715 0.11862
# 35 0.01805 -0.00676 -0.03463 -0.01624 0.00257 0.01027
# 36 -0.00134 0.09481 0.03750 -0.01326 -0.03122 -0.04259
# 37 0.06790 0.10751 -0.07035 -0.07909 -0.05324 -0.04972
# 38 0.03747 0.07764 0.00746 -0.01893 -0.01563 -0.01955
# 39 -0.01158 0.03365 0.02617 -0.00192 -0.01325 -0.02375
# 40 -0.01201 0.12041 -0.07113 -0.06996 -0.04772 -0.05075
# 41 0.02070 0.09490 -0.00798 -0.02986 -0.03727 -0.04388
# 42 0.00027 0.01998 0.03324 0.01900 0.01022 0.00676
# 43 -0.07437 -0.01342 -0.03198 0.15013 -0.14320 -0.13071
# 44 -0.12971 -0.03583 -0.03511 0.24311 -0.24385 -0.24970
# 45 -0.02225 0.00230 -0.01798 0.06315 -0.04135 -0.05326
#
# 31 32 33 34 35 36
#
# Frequency 1169.77 1174.62 1199.12 1214.25 1237.03 1313.22
#
# 1 -0.00633 0.03842 0.02175 0.01714 0.01671 0.03449
# 2 -0.00802 -0.07404 -0.01667 0.09322 0.02376 0.00487
# 3 -0.01582 0.08689 -0.03453 0.06815 0.00742 -0.01100
# 4 0.00173 -0.02173 -0.04776 -0.01016 -0.02199 -0.05546
# 5 -0.00256 0.03097 -0.01975 -0.07459 -0.03038 -0.05582
# 6 -0.00141 -0.04291 0.00108 -0.05724 -0.01456 -0.02287
# 7 0.03836 0.01042 0.07032 -0.01031 0.04526 0.15881
# 8 0.01611 0.00138 0.01725 0.00183 0.02996 0.11317
# 9 0.02909 0.00816 0.02872 0.01154 0.01605 0.02829
# 10 -0.01715 -0.00337 -0.00926 -0.00833 -0.00387 -0.01956
# 11 0.00658 0.00304 0.00249 0.02649 -0.00070 -0.00871
# 12 0.00483 -0.00215 -0.00147 0.02374 0.00036 0.00121
# 13 -0.01087 0.00312 -0.00364 0.03721 -0.01455 -0.11402
# 14 -0.09893 0.00383 0.20571 0.03812 -0.01011 -0.06210
# 15 -0.21873 -0.01380 -0.04433 -0.04627 0.02694 0.04977
# 16 -0.01179 -0.00089 0.00054 -0.00492 0.00433 0.01220
# 17 0.02610 0.00112 -0.01118 0.00138 -0.00256 -0.00203
# 18 0.08842 0.00584 0.00656 0.01445 -0.00737 -0.02356
# 19 0.00506 -0.00146 -0.01711 -0.00684 -0.00058 0.00939
# 20 0.02716 -0.00277 -0.08471 -0.02343 0.02106 0.01888
# 21 0.01437 0.00076 0.00337 0.00371 -0.00543 -0.00124
# 22 0.00753 -0.00176 0.01922 0.01292 -0.09669 0.04185
# 23 0.00178 -0.00889 -0.00751 0.03861 -0.20427 0.05314
# 24 0.01366 0.00217 0.03194 0.01826 -0.03592 0.00550
# 25 -0.00718 -0.00069 -0.01024 -0.00603 0.02651 0.00102
# 26 -0.00228 0.00024 -0.00237 -0.00221 0.01346 -0.00483
# 27 0.00081 0.00008 0.00058 -0.00108 -0.00293 0.00185
# 28 0.00368 0.00033 -0.00184 -0.00029 0.00520 -0.00303
# 29 -0.00194 0.00000 -0.00582 -0.00393 0.01684 -0.00386
# 30 0.00810 -0.00043 -0.01606 -0.00468 0.01793 -0.00338
# 31 0.01581 0.00343 0.02421 -0.00211 0.03184 -0.01870
# 32 0.01668 0.00624 0.00412 -0.02193 0.10758 -0.02792
# 33 0.00707 0.00126 0.01481 0.00042 0.00603 -0.00748
# 34 -0.08153 -0.09556 -0.17653 0.51228 0.07161 -0.14015
# 35 -0.02366 0.16122 -0.03254 0.08195 0.01092 0.00089
# 36 0.04229 -0.19228 0.07370 -0.13557 -0.01068 0.06109
# 37 -0.00444 0.49707 0.02749 -0.27303 -0.10112 -0.09251
# 38 0.01065 0.15696 0.02031 -0.18285 -0.06788 -0.07453
# 39 0.03950 -0.26535 0.05953 -0.15396 -0.02088 0.00691
# 40 0.05371 -0.58394 0.07147 -0.22260 -0.04218 -0.10687
# 41 0.02800 0.02136 0.06064 -0.29248 -0.06447 -0.05226
# 42 -0.00284 0.05504 -0.01069 -0.03228 -0.01380 -0.02819
# 43 -0.10445 -0.01519 -0.13292 -0.00364 -0.07630 0.06561
# 44 -0.20140 -0.02737 -0.26896 -0.02223 -0.08904 0.12519
# 45 -0.04642 -0.00678 -0.04647 0.00033 -0.03901 0.03007
#
# 37 38 39 40 41 42
#
# Frequency 1435.98 1480.02 1490.76 1498.82 1824.76 3069.19
#
# 1 0.01018 0.08027 0.01498 0.02187 0.01017 0.03899
# 2 0.00220 0.02885 -0.03658 -0.02951 0.00157 -0.00096
# 3 0.00143 -0.00679 0.03887 -0.03849 -0.00280 -0.01804
# 4 -0.00320 0.04320 0.00245 0.00563 0.00072 0.00252
# 5 -0.00455 0.03068 -0.00918 -0.01111 0.01620 0.00111
# 6 0.00015 0.00803 0.00690 -0.01230 0.01269 -0.00014
# 7 0.00440 -0.05997 0.00302 -0.00259 0.10293 -0.00045
# 8 0.01827 -0.01958 -0.00040 -0.00421 -0.13770 -0.00181
# 9 -0.00247 0.00773 0.00081 -0.00264 -0.14999 -0.00129
# 10 0.00090 0.01633 -0.00087 -0.00063 -0.07020 -0.00029
# 11 -0.00555 -0.01404 0.00151 0.00582 0.08711 0.00046
# 12 -0.00145 -0.01782 0.00091 0.00493 0.09630 0.00048
# 13 0.03658 0.01303 -0.00233 0.00197 -0.01080 -0.00023
# 14 -0.03856 0.00817 0.00227 -0.00122 -0.00361 -0.00003
# 15 0.05935 -0.01176 -0.00398 0.00084 0.00720 -0.00013
# 16 0.00028 -0.00142 0.00003 0.00006 -0.00106 -0.00001
# 17 -0.00039 0.00058 0.00011 0.00000 0.00097 0.00011
# 18 -0.01163 0.00419 0.00093 -0.00038 0.00231 0.00026
# 19 -0.00009 -0.00028 0.00008 0.00006 0.00221 0.00002
# 20 0.00745 -0.00181 -0.00074 0.00043 0.00471 -0.00011
# 21 -0.00293 0.00035 0.00023 -0.00004 -0.00012 -0.00001
# 22 -0.11661 0.00818 0.00490 -0.00243 -0.00399 0.00018
# 23 0.11962 -0.01018 -0.00103 0.00200 -0.00110 0.00043
# 24 -0.10244 0.00893 0.00427 -0.00216 -0.00883 0.00006
# 25 0.01799 -0.00291 -0.00136 0.00062 0.00148 -0.00022
# 26 -0.00820 0.00080 -0.00003 -0.00010 0.00009 -0.00006
# 27 0.00410 -0.00029 0.00007 -0.00001 0.00074 0.00010
# 28 0.00791 -0.00036 -0.00020 0.00014 -0.00003 0.00004
# 29 -0.00590 0.00022 -0.00031 0.00002 0.00106 -0.00012
# 30 0.01549 -0.00184 -0.00125 0.00063 0.00257 -0.00024
# 31 0.04533 -0.00270 -0.00134 0.00048 0.00077 0.00020
# 32 -0.02185 0.00238 -0.00033 -0.00068 0.00071 -0.00020
# 33 0.03505 -0.00236 -0.00097 0.00054 0.00116 0.00016
# 34 -0.05819 -0.53749 -0.17653 0.26686 -0.07578 -0.10279
# 35 0.01771 0.04534 0.42538 -0.04961 0.00191 -0.34670
# 36 0.00447 0.22562 -0.53809 -0.08603 0.03281 -0.24283
# 37 -0.04046 -0.38637 -0.28463 -0.16271 -0.04159 -0.34692
# 38 -0.03848 -0.29433 -0.29338 0.05541 -0.04398 0.48768
# 39 -0.01544 0.02493 -0.18095 0.64820 -0.00985 -0.15044
# 40 -0.02818 -0.41708 0.23271 -0.43108 -0.04641 -0.04218
# 41 -0.01203 -0.17135 0.42255 0.48276 -0.03513 -0.13212
# 42 -0.00478 -0.08541 0.13368 0.04857 -0.01983 0.61664
# 43 -0.25874 0.01758 0.00714 -0.00202 0.00114 -0.00188
# 44 -0.54093 0.03505 0.01428 -0.00589 -0.00407 0.00142
# 45 -0.08803 0.00499 0.00256 -0.00123 -0.00110 -0.00144
#
# 43 44 45
#
# Frequency 3138.04 3169.97 3772.45
#
# 1 0.02765 0.00171 0.00001
# 2 -0.05414 0.07061 0.00003
# 3 0.06702 0.05618 0.00000
# 4 -0.00010 0.00011 -0.00007
# 5 0.00026 -0.00036 -0.00019
# 6 -0.00029 -0.00037 -0.00012
# 7 -0.00007 -0.00060 -0.00007
# 8 0.00008 0.00013 0.00033
# 9 -0.00015 0.00031 0.00027
# 10 -0.00003 0.00024 0.00007
# 11 0.00006 -0.00002 -0.00006
# 12 -0.00008 -0.00009 -0.00005
# 13 0.00012 -0.00003 0.00032
# 14 -0.00019 0.00008 -0.00007
# 15 0.00023 -0.00043 0.00036
# 16 -0.00003 -0.00004 0.00004
# 17 0.00001 0.00010 -0.00006
# 18 -0.00001 0.00030 -0.00010
# 19 -0.00002 -0.00004 0.00001
# 20 0.00001 -0.00021 -0.00013
# 21 -0.00001 0.00000 0.00003
# 22 -0.00004 0.00073 -0.00101
# 23 -0.00005 0.00073 0.00185
# 24 -0.00000 0.00052 -0.00107
# 25 0.00002 -0.00048 -0.00038
# 26 0.00001 -0.00010 -0.00035
# 27 -0.00000 0.00015 0.00012
# 28 -0.00000 0.00003 -0.00006
# 29 0.00000 -0.00022 -0.00044
# 30 -0.00001 -0.00048 -0.00033
# 31 0.00000 0.00005 -0.03927
# 32 0.00005 -0.00020 0.03068
# 33 -0.00002 0.00003 -0.03283
# 34 0.00233 -0.20017 -0.00033
# 35 -0.02064 -0.67961 -0.00175
# 36 0.00592 -0.47629 -0.00126
# 37 -0.37754 0.16700 -0.00078
# 38 0.53738 -0.22769 0.00125
# 39 -0.14730 0.08347 -0.00047
# 40 0.04783 0.01620 0.00004
# 41 0.12396 0.07175 -0.00039
# 42 -0.65086 -0.27259 0.00168
# 43 0.00005 -0.00057 0.64122
# 44 -0.00002 0.00041 -0.48876
# 45 0.00004 -0.00046 0.53438
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -56.714 || 0.006 0.073 0.090
# 2 -52.289 || -0.068 0.030 0.021
# 3 -39.103 || 0.036 0.007 0.062
# 4 -15.614 || -0.112 0.096 0.074
# 5 -11.500 || 0.057 -0.024 0.082
# 6 27.029 || -0.036 0.113 -0.118
# 7 37.770 || -0.096 0.096 0.006
# 8 61.744 || -0.041 0.119 -0.041
# 9 101.317 || -0.012 0.122 -0.005
# 10 145.022 || 0.019 -0.035 0.024
# 11 190.115 || -0.026 0.095 0.190
# 12 196.596 || 0.019 -0.090 0.185
# 13 228.405 || 0.068 -0.066 -0.011
# 14 278.577 || -0.611 0.180 0.762
# 15 297.323 || -0.481 0.115 0.851
# 16 319.704 || -0.504 -0.304 0.064
# 17 339.022 || -0.518 -0.055 0.090
# 18 368.710 || 0.204 0.017 -0.462
# 19 381.096 || -0.077 0.443 0.392
# 20 499.748 || -0.082 0.255 0.193
# 21 550.453 || -0.413 -0.079 0.388
# 22 579.786 || -0.357 0.654 -0.492
# 23 595.739 || -0.067 0.090 0.056
# 24 720.424 || -0.682 0.681 -0.226
# 25 752.038 || 0.482 0.133 0.217
# 26 829.183 || -0.736 -0.066 0.276
# 27 958.359 || -0.346 0.031 -0.402
# 28 1004.975 || -1.578 0.618 -0.622
# 29 1096.873 || 1.758 0.812 -1.605
# 30 1127.986 || -0.045 0.992 1.140
# 31 1169.772 || -0.309 1.009 1.407
# 32 1174.622 || 0.154 -0.155 0.018
# 33 1199.116 || -1.093 -1.431 -0.188
# 34 1214.249 || 0.766 1.116 0.059
# 35 1237.026 || -0.434 -1.833 0.218
# 36 1313.216 || 1.544 1.714 1.120
# 37 1435.978 || 1.095 0.107 0.174
# 38 1480.024 || -0.422 0.069 0.161
# 39 1490.763 || -0.073 0.345 -0.376
# 40 1498.821 || 0.149 0.318 0.264
# 41 1824.762 || 0.244 -1.889 -1.441
# 42 3069.195 || 0.638 0.201 -0.071
# 43 3138.043 || 0.198 -0.356 0.395
# 44 3169.966 || -0.071 -0.423 -0.321
# 45 3772.451 || 0.699 -1.139 0.512
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -56.714 || 0.000579 0.013 0.565 0.126
# 2 -52.289 || 0.000262 0.006 0.256 0.057
# 3 -39.103 || 0.000222 0.005 0.216 0.048
# 4 -15.614 || 0.001177 0.027 1.148 0.255
# 5 -11.500 || 0.000458 0.011 0.446 0.099
# 6 27.029 || 0.001212 0.028 1.181 0.263
# 7 37.770 || 0.000802 0.019 0.782 0.174
# 8 61.744 || 0.000758 0.017 0.739 0.164
# 9 101.317 || 0.000649 0.015 0.633 0.141
# 10 145.022 || 0.000096 0.002 0.093 0.021
# 11 190.115 || 0.001981 0.046 1.931 0.430
# 12 196.596 || 0.001851 0.043 1.804 0.401
# 13 228.405 || 0.000396 0.009 0.386 0.086
# 14 278.577 || 0.042763 0.987 41.687 9.272
# 15 297.323 || 0.041994 0.969 40.937 9.105
# 16 319.704 || 0.015168 0.350 14.786 3.289
# 17 339.022 || 0.012105 0.279 11.800 2.624
# 18 368.710 || 0.011055 0.255 10.777 2.397
# 19 381.096 || 0.015422 0.356 15.034 3.344
# 20 499.748 || 0.004716 0.109 4.598 1.023
# 21 550.453 || 0.014176 0.327 13.819 3.074
# 22 579.786 || 0.034557 0.797 33.688 7.493
# 23 595.739 || 0.000681 0.016 0.664 0.148
# 24 720.424 || 0.042450 0.979 41.382 9.204
# 25 752.038 || 0.012870 0.297 12.546 2.790
# 26 829.183 || 0.026956 0.622 26.278 5.844
# 27 958.359 || 0.012253 0.283 11.945 2.657
# 28 1004.975 || 0.141257 3.259 137.704 30.626
# 29 1096.873 || 0.274237 6.327 267.340 59.459
# 30 1127.986 || 0.099044 2.285 96.553 21.474
# 31 1169.772 || 0.134080 3.093 130.708 29.070
# 32 1174.622 || 0.002082 0.048 2.030 0.451
# 33 1199.116 || 0.141994 3.276 138.423 30.786
# 34 1214.249 || 0.079524 1.835 77.524 17.242
# 35 1237.026 || 0.155854 3.596 151.934 33.791
# 36 1313.216 || 0.285057 6.576 277.888 61.805
# 37 1435.978 || 0.053807 1.241 52.454 11.666
# 38 1480.024 || 0.009053 0.209 8.825 1.963
# 39 1490.763 || 0.011521 0.266 11.231 2.498
# 40 1498.821 || 0.008370 0.193 8.160 1.815
# 41 1824.762 || 0.247238 5.704 241.020 53.605
# 42 3069.195 || 0.019608 0.452 19.115 4.251
# 43 3138.043 || 0.013974 0.322 13.622 3.030
# 44 3169.966 || 0.012419 0.287 12.107 2.693
# 45 3772.451 || 0.088778 2.048 86.545 19.248
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:1.8932D-33
# (should be close to zero!)
#
# --------------------------------------------------------
# MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
# --------------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 3.58943D+01
# 2 -2.28318D+00 5.05422D+01
# 3 3.46501D+00 2.11653D+00 4.94641D+01
# 4 -1.20638D+01 -5.64099D-03 2.97046D+00 2.50662D+01
# 5 -1.42633D+00 -5.41408D+00 5.49460D-02 8.03808D+00 2.07460D+01
# 6 1.80292D+00 -5.59156D-01 -5.84527D+00 -1.56534D+00 9.54742D+00 1.33284D+01
# 7 -2.90139D+00 -3.47263D+00 -1.69196D+00 -1.11611D+01 -4.29031D+00 -9.59186D-01 5.24877D+01
# 8 -3.01485D+00 -1.51060D+00 -1.92113D-01 -5.58108D+00 -1.41774D+01 -5.62558D+00 -4.42756D+00 5.04771D+01
# 9 -1.17892D+00 3.66532D-02 6.06155D-01 -1.98496D+00 -6.04699D+00 -8.78138D+00 -1.60357D+01 2.74506D+01 4.68188D+01
# 10 -2.59465D-01 -7.00708D-02 -1.33660D-01 1.94298D+00 -4.46152D-01 -3.51477D-01 -1.87563D+01 1.28178D+01 1.53508D+01 1.54634D+01
# 11 1.05916D+00 1.38477D-01 4.27216D-02 2.94554D-02 -3.41245D+00 -4.31365D+00 1.26944D+01 -2.25034D+01 -1.86697D+01 -1.20760D+01
# 12 7.12406D-01 4.86893D-01 -3.39744D-01 -4.75672D-02 -4.31667D+00 -1.60735D+00 1.51887D+01 -1.83841D+01 -2.60127D+01 -1.49224D+01
# 13 2.42913D-01 -1.97809D-01 1.48451D-01 -1.14552D+00 -8.31992D-01 1.05584D-01 -1.28738D+01 -4.27890D-01 -7.55117D-01 -6.33686D-01
# 14 -1.85158D-01 1.89122D-02 -4.53999D-01 -2.01072D+00 -6.18696D-01 -2.94981D-01 -1.55195D+00 -5.21654D+00 2.23996D+00 1.86969D+00
# 15 1.18740D-01 -4.88213D-01 6.23370D-02 -1.41316D+00 -9.31719D-01 2.45998D-01 1.75305D+00 2.19029D+00 -6.11569D+00 1.76969D+00
# 16 1.35816D-01 9.82056D-02 -1.05665D-02 -2.08393D-01 9.27910D-02 1.82832D-01 2.75576D-01 2.77584D-01 2.10038D+00 -6.43559D-01
# 17 5.86158D-02 3.46239D-02 5.23181D-02 -3.90423D-02 1.29452D-01 1.94196D-01 -1.69933D-02 -4.76926D-02 -5.65495D-01 4.32861D-02
# 18 -1.11136D-02 1.29446D-02 6.64581D-02 2.49883D-01 2.85479D-01 2.79404D-01 -2.83547D-01 -1.24827D+00 -1.94760D+00 5.71556D-01
# 19 6.01246D-02 -2.29582D-03 -1.28542D-01 -4.59424D-01 -5.75579D-02 1.31267D-01 -4.17339D-01 -2.73282D+00 1.89572D-01 -2.01193D-02
# 20 1.11152D-01 -2.77102D-02 -8.20059D-02 -4.21841D-01 7.51608D-02 2.72141D-01 -1.51609D-01 -2.25018D+00 -6.55297D-01 -1.30711D-01
# 21 -5.79197D-03 2.94741D-02 2.15509D-02 1.24273D-01 7.82303D-02 3.37602D-02 1.77274D-01 2.10867D-01 2.37075D-01 -1.53199D-02
# 22 -2.13394D-01 -9.74600D-02 9.12887D-02 1.22573D-01 -1.67175D-01 -1.06131D-01 -2.19471D+00 1.20562D+00 -9.41781D-01 2.27677D-01
# 23 -3.21017D-02 -2.14548D-02 3.56130D-02 -3.63036D-01 -7.34324D-01 -1.46288D-01 1.00487D+00 1.95350D+00 -1.31510D-01 -3.42638D-01
# 24 -2.28164D-01 1.31600D-02 6.41034D-02 3.23380D-01 -1.48686D-01 -3.57825D-01 -1.05474D+00 1.04327D-01 2.34504D+00 4.63870D-01
# 25 1.02851D-01 -1.65075D-02 -9.72716D-03 -1.41297D-01 2.22179D-02 6.70603D-02 4.05446D-01 2.02356D-01 -6.32991D-01 -1.64130D-01
# 26 -5.41013D-03 -2.69484D-04 4.26893D-04 6.75669D-02 5.92587D-02 -2.24179D-02 -1.51901D-01 -1.78671D-01 1.90790D-01 6.41667D-02
# 27 1.26861D-02 -2.27002D-03 8.02822D-03 -4.56694D-02 -2.86282D-02 3.18931D-02 1.21712D-01 1.10434D-01 -2.17602D-01 -4.05984D-02
# 28 4.29311D-02 1.90335D-02 -8.87193D-03 2.62277D-02 5.11659D-02 4.68883D-02 6.70058D-02 -7.77213D-02 1.82903D-03 -8.47497D-02
# 29 6.53541D-03 -3.00495D-03 -1.42644D-02 4.15049D-02 1.23107D-01 3.89606D-02 -1.81847D-02 -3.05066D-01 -1.99472D-01 -9.12165D-03
# 30 4.34661D-02 -5.50432D-03 -4.54616D-02 -5.99816D-02 9.50041D-02 9.45647D-02 3.83488D-01 -1.80195D-01 -5.34616D-01 -2.25846D-01
# 31 6.90341D-02 3.08253D-02 -1.44877D-02 -6.52106D-02 2.05115D-01 3.32958D-02 7.90995D-02 -2.98329D-01 -1.43506D-01 -3.26247D-02
# 32 -5.08862D-02 -4.26974D-02 3.10036D-02 2.48159D-01 2.14188D-01 4.49950D-02 -3.75371D-01 -3.01198D-01 4.69860D-04 1.26623D-01
# 33 6.25745D-02 2.73756D-02 -2.74839D-02 -7.88208D-02 1.12307D-01 8.86215D-02 1.80335D-01 -1.52905D-01 -3.18225D-01 -7.73954D-02
# 34 -1.63098D+01 -1.12877D+01 -8.81471D+00 -5.85895D+00 -8.66223D+00 -4.64181D+00 -2.20120D+00 1.09656D+00 1.76680D+00 8.06046D-01
# 35 -1.41505D+01 -6.53000D+01 -3.52971D+01 -1.32286D+00 -1.06402D+00 -2.68433D-01 -2.84218D-01 -5.07812D-03 6.55482D-02 -2.42127D-01
# 36 -1.09789D+01 -3.63982D+01 -4.07777D+01 1.27838D+00 2.83661D+00 1.89029D+00 5.47531D-01 -7.72803D-01 -7.22347D-01 -4.89834D-01
# 37 -3.62464D+01 3.21472D+01 -1.00180D+01 -9.45648D+00 4.13435D+00 -1.46008D+00 7.38681D-02 2.55568D+00 1.56526D+00 5.35722D-01
# 38 3.47266D+01 -6.49468D+01 1.53740D+01 -1.53003D+00 2.65218D+00 -1.33296D+00 -6.01794D-01 8.07677D-01 2.48829D-01 7.84263D-02
# 39 -1.07343D+01 1.51709D+01 -1.93988D+01 2.07037D+00 -2.00028D+00 5.80173D-01 -5.02803D-01 2.42002D-01 4.84481D-01 2.60894D-01
# 40 -1.41222D+01 -2.55130D-01 1.37174D+00 -4.84406D+00 -3.78858D+00 8.90181D+00 4.18087D-01 1.84180D+00 1.96982D+00 3.77849D-01
# 41 -7.33189D-01 -1.78030D+01 1.44036D+01 -1.26125D+00 -9.52115D-01 1.34572D+00 -4.80720D-01 9.67568D-01 1.29098D+00 4.61021D-01
# 42 3.81260D+00 1.54647D+01 -8.85207D+01 2.69264D+00 6.70289D-01 -4.12732D-01 -3.52538D-01 -8.45884D-01 -1.62589D-01 -2.01931D-01
# 43 6.48120D-02 2.70840D-02 -4.32674D-02 -1.11023D-01 -4.33183D-02 -6.43229D-02 3.55540D-02 -1.90329D-02 7.72274D-02 4.61597D-02
# 44 1.11843D-01 3.99602D-02 -9.84354D-04 -1.78809D-02 4.84766D-02 -6.59481D-03 7.89913D-04 -6.97357D-02 7.35906D-02 -3.22613D-02
# 45 -5.05129D-02 3.14324D-04 1.67599D-02 -1.07807D-01 -2.55304D-01 -1.57107D-01 -6.83078D-02 4.66241D-01 3.39191D-01 1.13229D-01
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 2.24204D+01
# 12 2.10665D+01 2.45982D+01
# 13 4.17867D-01 1.60384D+00 4.07647D+01
# 14 -1.95892D-01 -1.65045D+00 1.83212D+00 4.27600D+01
# 15 -1.10006D+00 -5.69228D-02 -1.54005D+00 -4.52647D-01 4.18679D+01
# 16 1.96798D-01 1.99156D-01 -5.30226D+00 2.75028D-01 2.44749D+00 3.80160D+00
# 17 1.11466D-01 6.61415D-02 6.56398D-01 -4.93894D+00 -2.89241D+00 -5.51948D-01 5.34546D+00
# 18 1.22144D-01 -3.52106D-02 2.31415D+00 -1.92677D+00 -1.66925D+01 -2.34593D+00 4.82261D+00 1.76803D+01
# 19 -6.53976D-02 -1.73604D-01 -5.59296D+00 -3.14006D+00 4.92662D-01 5.34426D-01 1.24472D-01 -1.57061D-01 4.26646D+00
# 20 4.71803D-01 1.43721D-01 -3.11396D+00 -1.73782D+01 1.60816D+00 -1.06208D-01 -2.03346D+00 -2.09585D+00 3.48816D+00 1.95990D+01
# 21 1.67489D-01 9.03157D-02 -7.75015D-02 3.86753D-01 -4.60609D+00 -3.51800D-01 -2.85839D+00 -6.20762D-01 -9.79765D-03 7.95859D-01
# 22 -6.82796D-02 1.37356D-01 -9.23680D+00 3.87240D+00 -5.00487D+00 2.58562D-01 -2.23280D-01 1.04801D+00 3.04057D-01 -1.14022D+00
# 23 -2.64736D-01 4.40188D-02 1.93482D+00 -5.88175D+00 3.26452D+00 -2.21082D-01 2.53626D-01 -1.28750D+00 9.56182D-01 -3.26260D+00
# 24 -1.74628D-01 -8.78233D-01 -2.08450D+00 3.35326D+00 -7.12219D+00 -1.03656D+00 3.09989D-01 -2.93532D+00 -1.61725D-01 -4.52342D-01
# 25 -1.32611D-02 1.19533D-01 -3.70728D+00 -6.50810D-01 1.21304D+00 2.22679D-01 6.07982D-03 -1.55694D-01 2.39407D-01 1.53165D-01
# 26 2.02203D-02 -6.64423D-02 7.77741D-01 2.07645D-01 -2.18310D-01 -1.42889D-02 3.98078D-02 5.86826D-02 1.16058D-01 2.22627D-01
# 27 -5.61162D-03 8.65684D-02 -7.90844D-01 -5.57376D-02 2.41497D-01 -1.31044D-01 2.13361D-02 2.13810D-01 -8.49482D-03 -1.04229D-03
# 28 1.12237D-02 -7.11821D-02 4.99770D-01 -6.04845D-01 -9.30530D-01 -1.03944D-01 9.77771D-02 -2.97418D-01 1.93195D-02 7.10033D-02
# 29 1.08466D-01 1.38145D-01 1.62195D-03 3.59564D-02 -4.11647D-02 8.22481D-03 5.80689D-02 1.99563D-01 4.74139D-02 2.39408D-01
# 30 1.18609D-01 2.83437D-01 1.29649D-01 -1.58891D+00 -2.33715D+00 -3.03106D-01 1.80128D-01 -4.19263D-01 5.46422D-03 2.03725D-01
# 31 6.43221D-02 3.05899D-02 6.53574D-01 1.21193D+00 2.18022D-01 1.91811D-02 1.22718D-02 -6.73758D-02 -1.08100D-01 4.36046D-01
# 32 6.72509D-02 1.53435D-03 -2.72317D-01 -2.31874D+00 -3.99585D-02 5.21005D-02 9.62667D-02 2.33181D-01 2.24624D-01 -2.85515D-01
# 33 2.57854D-02 1.14257D-01 3.07387D-01 1.31226D+00 2.34908D-01 -6.11343D-02 7.87775D-02 1.05853D-01 -1.37884D-01 4.10495D-01
# 34 -3.19359D-01 -5.03978D-01 2.31821D-02 -2.84181D-01 2.59682D-02 7.21275D-02 -1.20290D-01 -4.00678D-01 -1.06581D-01 7.20866D-02
# 35 6.71803D-03 -5.04659D-02 1.54342D-01 8.36178D-02 1.66759D-01 5.55428D-02 -1.20964D-01 -2.92436D-01 2.80014D-02 2.07174D-01
# 36 2.83957D-02 3.34197D-01 7.50889D-02 -6.34429D-02 3.96925D-01 3.57842D-02 -9.97466D-02 -3.03959D-01 6.29174D-02 2.43826D-01
# 37 -5.58531D-01 -6.51313D-01 3.49884D-01 1.02248D-02 1.33222D-01 -5.00864D-02 -5.26458D-02 -8.84022D-02 -1.05890D-01 -8.58156D-02
# 38 -1.90455D-01 -2.29515D-01 1.18386D-01 -7.95110D-02 2.40233D-01 -3.52016D-02 4.59159D-02 6.35198D-02 -6.21684D-02 -1.01124D-01
# 39 3.11562D-02 -9.23720D-02 2.37241D-02 6.20830D-02 2.58310D-03 4.22890D-02 -4.03182D-03 -4.12007D-02 1.76015D-02 -1.25282D-03
# 40 -5.92586D-01 -5.65096D-01 -1.07228D-01 3.71631D-01 -1.67985D-01 -3.47326D-02 -6.61388D-02 -1.28268D-01 -1.51042D-03 -4.71103D-02
# 41 -1.11398D-01 -3.22688D-01 8.18573D-02 1.92863D-01 -1.88384D-01 3.07875D-02 -1.89471D-02 -6.31335D-02 -3.23868D-03 -4.55198D-02
# 42 1.18159D-01 1.56503D-01 -2.23660D-01 3.79797D-02 -1.54941D-01 4.20128D-02 5.95471D-02 1.17779D-01 1.28171D-02 -6.45120D-02
# 43 -2.09194D-02 3.82068D-02 2.42620D-01 -1.62986D-01 -1.46916D-01 -2.68363D-02 -5.97970D-02 -1.36784D-01 7.00475D-02 -3.12726D-01
# 44 -2.54449D-02 -5.41498D-02 -1.17282D+00 -1.19452D+00 -8.38637D-01 -1.13300D-02 1.58212D-01 1.32918D-01 2.11052D-01 -2.89671D-01
# 45 -9.55104D-02 -1.30976D-01 -1.49661D-01 1.41247D-01 6.31955D-01 1.19799D-01 -2.78630D-02 -1.24082D-01 9.71063D-03 -1.49987D-01
#
#
# 21 22 23 24 25 26 27 28 29 30
# ----- ----- ----- ----- -----
# 21 3.84503D+00
# 22 5.55988D-01 4.30161D+01
# 23 1.15965D+00 -1.82442D+00 4.86304D+01
# 24 1.26927D-01 4.24487D+00 -3.20022D+00 4.13656D+01
# 25 -6.37094D-02 -1.44395D+01 -7.38201D-01 1.71638D+00 1.63292D+01
# 26 -2.70800D-02 -1.05742D+00 -5.29386D+00 5.19713D-01 2.47269D+00 4.30694D+00
# 27 4.08590D-02 2.04353D+00 5.75531D-01 -5.16600D+00 -4.48815D+00 -4.87769D-01 5.32743D+00
# 28 -2.70548D-02 -4.83614D+00 2.59854D-01 -6.51679D-01 -1.00648D+00 6.89339D-01 2.97607D+00 3.88785D+00
# 29 1.74218D-01 4.89410D-02 -6.10465D+00 -3.08369D+00 4.07735D-01 6.36529D-01 -3.89114D-01 -8.25580D-02 6.19145D+00
# 30 1.03630D-01 -8.87822D-01 -2.50421D+00 -1.39296D+01 2.03498D+00 -5.29635D-01 -2.12439D+00 -1.06424D+00 5.41582D+00 1.58987D+01
# 31 -2.21960D-01 -7.86969D+00 -1.73648D-02 -1.91017D+00 -1.55395D+00 -3.31575D+00 7.06399D-01 7.70167D-01 -3.81850D-01 -1.51496D-01
# 32 2.42201D-01 -2.39771D+00 -1.90345D+01 7.15652D-01 -2.43827D+00 -1.47251D+00 6.19041D-01 -4.64820D-01 -2.79482D+00 -2.36086D+00
# 33 -1.46787D-01 -1.60507D+00 2.08533D+00 -6.65382D+00 7.84239D-01 9.16399D-01 5.84612D-01 -3.16259D-01 -3.12301D+00 -4.10822D-01
# 34 4.25659D-02 -5.51992D-01 -7.00391D-01 -3.18266D-01 4.90525D-01 1.19292D-01 -1.87336D-01 -6.45938D-02 2.36641D-01 5.03915D-01
# 35 2.18613D-02 -4.65634D-01 -5.82519D-01 -3.14465D-01 4.42686D-01 8.76532D-02 -1.61533D-01 -4.37348D-02 2.18306D-01 4.75046D-01
# 36 8.13367D-03 -4.52999D-01 -5.17594D-01 -3.64649D-01 4.68749D-01 9.45724D-02 -1.37112D-01 -3.17558D-02 2.09053D-01 4.74374D-01
# 37 2.16412D-02 2.43317D-01 2.59685D-02 1.40519D-01 -7.97294D-02 -1.36533D-03 1.17785D-02 -3.96705D-02 -1.69347D-02 -6.33285D-02
# 38 -1.09682D-02 -7.61435D-03 5.16962D-02 -7.67141D-03 -2.28294D-02 -5.82979D-03 9.73075D-03 7.71843D-03 -2.54176D-02 -8.46392D-02
# 39 -8.98994D-03 1.15317D-01 9.23647D-02 2.23026D-02 -5.57200D-02 -2.44567D-02 2.16390D-02 1.61889D-02 -3.38550D-02 -7.21179D-02
# 40 3.77318D-03 4.44678D-02 -2.26580D-01 1.68259D-01 -8.37255D-02 4.20467D-02 -1.57902D-02 -1.55321D-02 1.81192D-03 -6.89363D-02
# 41 1.71513D-02 8.46844D-02 1.35637D-01 1.60745D-01 -7.64485D-02 -1.77315D-02 5.93044D-03 1.47668D-03 -4.37091D-02 -7.79256D-02
# 42 5.82589D-03 1.47593D-02 1.52997D-01 -6.36883D-02 -7.42128D-02 -2.11280D-02 3.12541D-02 2.19076D-02 -4.67144D-02 -6.30643D-02
# 43 1.03462D-01 3.21728D+00 -1.07092D+00 2.03516D+00 -5.89678D-01 -1.38219D-01 1.05467D-01 -2.74224D-01 -6.16997D-01 -4.08944D-01
# 44 1.78977D-01 1.02865D+01 -1.14175D+01 9.41515D+00 2.88673D-01 1.05075D+00 -6.31606D-01 -3.36610D-01 1.12912D+00 1.25135D-01
# 45 2.26905D-02 1.68075D-01 1.41010D+00 4.65450D-01 -4.93306D-01 -7.65476D-01 -1.34100D-02 -5.76587D-02 -3.19928D-01 -5.10837D-01
#
#
# 31 32 33 34 35 36 37 38 39 40
# ----- ----- ----- ----- -----
# 31 2.24923D+01
# 32 -4.92532D+00 3.19285D+01
# 33 1.29764D+01 -7.71769D+00 1.55748D+01
# 34 -2.61013D-02 1.76378D-01 9.74513D-03 7.54327D+01
# 35 -2.52753D-02 6.25580D-02 9.99563D-03 5.74491D+01 2.38231D+02
# 36 7.19226D-03 1.19743D-01 7.10221D-03 3.55174D+01 1.33545D+02 1.42119D+02
# 37 -5.39154D-02 -1.71352D-02 -8.82731D-03 7.03924D+00 -5.32028D+00 2.91709D+00 1.49065D+02
# 38 5.81705D-03 5.42864D-03 -2.92926D-02 1.26133D+01 -1.70342D+01 7.42382D+00 -1.26984D+02 2.33175D+02
# 39 2.32925D-02 -7.88074D-02 2.83944D-02 1.09496D+01 -1.40721D+01 5.93518D+00 3.53337D+01 -5.65022D+01 6.36063D+01
# 40 2.05806D-02 9.76367D-02 -2.42265D-02 1.88985D+00 3.19510D+00 -6.49455D+00 3.84941D+00 2.33084D+00 -1.74018D+01 6.01882D+01
# 41 -1.02489D-02 -8.53490D-02 -6.39797D-04 2.25987D+00 7.96165D+00 -2.46539D+01 -1.08960D+00 -4.01702D+00 2.52074D+01 5.90556D+00
# 42 1.08602D-02 -3.40418D-02 4.15613D-03 -4.51083D-01 3.83018D+00 -1.38736D+01 -1.01296D+00 6.65481D-01 -5.94539D+00 -1.99229D+01
# 43 -6.09777D+01 3.99588D+01 -4.85778D+01 -1.28294D-01 -2.00395D-01 -1.36994D-01 -2.33938D-01 1.53956D-01 -5.47857D-02 -1.24343D-01
# 44 2.94865D+01 -3.40827D+01 2.63812D+01 -1.69881D-02 1.66387D-01 1.18875D-01 2.60221D-02 -1.60495D-01 8.44562D-02 -4.10028D-02
# 45 -4.67601D+01 3.36119D+01 -4.01293D+01 -4.62782D-02 -1.78154D-01 -1.61220D-01 -5.50343D-02 1.40050D-01 -3.51643D-02 8.08598D-02
#
#
# 41 42 43 44 45
# ----- ----- ----- ----- -----
# 41 5.81127D+01
# 42 -5.81240D+01 3.27012D+02
# 43 -2.70684D-02 1.91728D-01 2.34946D+02
# 44 2.54086D-02 -1.64136D-01 -1.49732D+02 1.70384D+02
# 45 -5.11350D-02 1.80563D-01 1.88458D+02 -1.33895D+02 1.58732D+02
#
# center of mass
# --------------
# x = 0.18194452 y = 0.09264392 z = -0.00303146
#
# moments of inertia (a.u.)
# ------------------
# 1073.418990548734 -113.227457594820 -187.154329872201
# -113.227457594820 2182.771094321707 -1.059747625979
# -187.154329872201 -1.059747625979 2213.646861373628
#
# Rotational Constants
# --------------------
# A= 0.058301 cm-1 ( 0.083880 K)
# B= 0.027507 cm-1 ( 0.039575 K)
# C= 0.026771 cm-1 ( 0.038517 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 56.902 kcal/mol ( 0.090679 au)
# Thermal correction to Energy = 63.909 kcal/mol ( 0.101846 au)
# Thermal correction to Enthalpy = 64.502 kcal/mol ( 0.102790 au)
#
# Total Entropy = 106.083 cal/mol-K
# - Translational = 41.385 cal/mol-K (mol. weight = 176.0096)
# - Rotational = 29.995 cal/mol-K (symmetry # = 1)
# - Vibrational = 34.702 cal/mol-K
#
# Cv (constant volume heat capacity) = 38.420 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 32.461 cal/mol-K
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Projected Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
#
# 1 0.00411 -0.00177 -0.03229 -0.06963 -0.04267 0.00092
# 2 -0.01499 -0.03838 0.01979 0.09616 -0.04629 -0.09183
# 3 -0.01517 0.04729 -0.04990 -0.01519 0.10436 -0.09385
# 4 0.00544 -0.00160 -0.01934 -0.06470 -0.05318 -0.00174
# 5 -0.01273 -0.06220 0.00030 0.06097 -0.03031 -0.05587
# 6 -0.00766 0.02754 -0.01232 -0.02478 0.07403 -0.07411
# 7 0.01422 0.01026 -0.02746 -0.03120 -0.05151 -0.03316
# 8 -0.03997 -0.04095 0.00387 0.04192 -0.02360 -0.05130
# 9 0.02951 -0.01731 -0.01129 -0.02197 0.06161 -0.05497
# 10 0.02106 0.02062 -0.04372 -0.00502 -0.04267 -0.05909
# 11 -0.06528 -0.00507 0.02124 0.05113 -0.02946 -0.07365
# 12 0.05723 -0.04282 -0.03826 -0.01235 0.07302 -0.05247
# 13 0.01474 0.00928 -0.01327 -0.02938 -0.06254 -0.03285
# 14 -0.03579 -0.06854 -0.01783 0.00432 -0.00640 -0.01195
# 15 0.03341 -0.03405 0.03089 -0.03311 0.02898 -0.03510
# 16 0.00898 -0.00175 0.02046 -0.05164 -0.08518 -0.00806
# 17 0.00941 -0.12099 -0.03872 0.00726 -0.00466 0.00880
# 18 0.01713 -0.01823 0.04380 -0.03797 0.02446 -0.03781
# 19 0.02430 0.01978 -0.00108 0.00689 -0.07669 -0.06397
# 20 -0.04008 -0.06842 -0.02008 -0.00408 -0.00292 -0.00590
# 21 0.08141 -0.08860 0.02048 -0.02630 0.02170 -0.01536
# 22 0.01138 0.00925 -0.04964 -0.04180 -0.03323 -0.02664
# 23 -0.07758 -0.03845 -0.01454 -0.02910 0.00578 -0.00080
# 24 0.00372 -0.01010 0.07164 -0.04664 0.00794 -0.03275
# 25 0.01210 0.00840 -0.03436 -0.03923 -0.04519 -0.02686
# 26 -0.07097 -0.06533 -0.03430 -0.06068 0.02043 0.03388
# 27 0.00938 -0.02694 0.10679 -0.05572 -0.02001 -0.01498
# 28 0.01791 0.02103 -0.08158 -0.01662 -0.01234 -0.05383
# 29 -0.12307 0.01215 0.00458 -0.03571 0.00567 -0.01806
# 30 0.02389 -0.03133 0.06130 -0.04216 0.00932 -0.02699
# 31 0.00194 -0.00085 -0.06403 -0.07757 -0.01748 0.00372
# 32 -0.07591 -0.03571 -0.01124 -0.02120 0.00235 -0.00773
# 33 -0.04440 0.04459 0.08210 -0.05347 0.01522 -0.05253
# 34 -0.00335 -0.01209 -0.02330 -0.09814 -0.04567 0.02794
# 35 0.00911 -0.06043 0.01380 0.10760 -0.04980 -0.09053
# 36 -0.04650 0.08352 -0.04528 -0.01905 0.11073 -0.10765
# 37 0.00971 0.00329 -0.01565 -0.04848 -0.05816 -0.01590
# 38 -0.00128 -0.04357 0.02277 0.11491 -0.05379 -0.10319
# 39 0.01773 0.01683 -0.08133 -0.00393 0.11746 -0.09062
# 40 0.00478 0.00300 -0.06674 -0.06673 -0.01688 -0.00646
# 41 -0.05355 0.00488 0.03631 0.09115 -0.04666 -0.10707
# 42 -0.02315 0.05671 -0.04941 -0.01599 0.10650 -0.09765
# 43 -0.00026 -0.00115 -0.08531 -0.08574 -0.00021 0.00816
# 44 -0.10052 -0.01911 -0.01027 -0.04274 0.01036 0.00068
# 45 -0.06304 0.05933 0.10867 -0.06224 0.00127 -0.05063
#
# 7 8 9 10 11 12
#
# P.Frequency 20.96 57.10 97.90 141.70 193.32 197.03
#
# 1 -0.03608 -0.03590 -0.06423 -0.00253 -0.06189 0.01469
# 2 0.05073 0.06124 0.06944 -0.00785 0.05229 -0.06084
# 3 -0.07152 0.02354 -0.10069 -0.00301 0.09840 0.03873
# 4 -0.03726 -0.03091 -0.00712 0.00445 -0.06808 -0.05133
# 5 0.04634 0.01882 -0.03894 -0.01652 -0.02734 0.09404
# 6 -0.07874 0.00742 0.04502 0.02246 -0.03945 -0.10563
# 7 0.00490 0.00693 -0.02115 -0.00958 -0.00347 -0.03928
# 8 -0.03546 -0.00259 -0.01558 0.00519 -0.04344 0.04835
# 9 0.01506 0.00748 0.02229 -0.00265 -0.06119 -0.03588
# 10 0.04398 0.03901 -0.05383 -0.02907 0.02250 -0.04505
# 11 -0.10747 0.00200 0.03474 0.04216 -0.02324 0.02797
# 12 0.10859 0.02599 -0.04704 -0.04952 -0.06276 -0.02108
# 13 -0.00294 0.00320 -0.01167 -0.00320 0.00774 -0.01398
# 14 -0.01606 -0.02574 -0.02535 -0.00525 -0.02654 -0.00467
# 15 -0.00132 -0.01613 0.03834 0.00944 -0.01779 0.02734
# 16 0.00448 -0.00796 -0.02678 -0.00485 0.08543 0.01288
# 17 -0.03519 -0.06085 -0.02159 -0.00548 0.05504 -0.05374
# 18 0.00732 -0.00568 0.03242 0.00764 -0.03135 0.04792
# 19 -0.02717 0.00689 -0.02533 0.00049 -0.04351 0.02436
# 20 -0.00748 -0.02375 -0.02171 -0.00611 -0.01763 -0.01182
# 21 -0.02676 -0.05450 0.03639 0.01178 0.07420 0.00480
# 22 0.00970 0.00807 0.03473 0.00483 0.00895 -0.00069
# 23 0.01817 0.00126 -0.00543 -0.00343 -0.01082 -0.00398
# 24 0.01253 -0.00230 0.00547 0.00329 -0.00185 0.02356
# 25 0.00468 0.01269 0.01180 0.00101 0.00827 -0.02720
# 26 -0.00435 0.10144 0.03289 0.00313 0.00010 0.03901
# 27 -0.01680 0.06461 -0.04830 -0.01183 -0.00221 -0.04121
# 28 0.03545 -0.08293 0.07360 0.01731 -0.00626 0.05944
# 29 0.05991 -0.05328 -0.00583 -0.00093 0.02396 -0.03727
# 30 -0.00501 0.01628 0.00882 0.00514 -0.01825 0.03924
# 31 -0.00167 0.09115 0.07588 0.01415 0.03700 0.03279
# 32 0.02062 -0.01692 -0.01252 -0.00416 -0.01565 -0.01123
# 33 0.06128 -0.06932 0.01939 0.00885 0.03502 0.01345
# 34 -0.08011 -0.07946 -0.03240 -0.15851 -0.15917 0.06391
# 35 0.12865 0.09025 0.01971 0.31835 0.04140 -0.11828
# 36 -0.16387 0.00126 -0.04317 -0.40350 0.15768 0.09980
# 37 -0.01662 -0.00742 0.01756 0.07277 -0.03987 -0.12063
# 38 0.09940 0.09324 0.07721 0.18973 0.07525 -0.15107
# 39 0.04617 0.06228 -0.27926 0.49055 0.12465 0.06897
# 40 -0.01183 -0.02464 -0.21920 0.07614 0.03041 0.15316
# 41 -0.06899 0.03152 0.19116 -0.53463 0.10240 -0.03101
# 42 -0.09436 0.01832 -0.08909 -0.10430 0.11627 0.05692
# 43 -0.00954 0.09139 0.11152 0.03756 0.05613 0.07051
# 44 0.03412 0.00313 0.00864 -0.00233 0.01256 -0.00305
# 45 0.08234 -0.05239 -0.00537 -0.01779 0.03638 -0.02494
#
# 13 14 15 16 17 18
#
# P.Frequency 229.02 275.59 294.73 322.79 341.75 368.35
#
# 1 0.01240 -0.01358 -0.01513 -0.02782 -0.10815 -0.03196
# 2 -0.03008 -0.01424 -0.01019 -0.08758 -0.07217 -0.01608
# 3 -0.01970 0.00199 0.01494 -0.05470 -0.01858 -0.00861
# 4 -0.00198 -0.02365 -0.02915 -0.03822 -0.08482 -0.01762
# 5 0.02994 0.02235 0.01599 0.04805 -0.02220 -0.02536
# 6 -0.01609 -0.01669 -0.03461 0.03565 0.04720 0.01504
# 7 -0.00592 -0.01888 -0.01363 -0.00333 -0.05123 -0.00733
# 8 0.01885 0.00752 -0.00659 0.02920 -0.00389 -0.00275
# 9 0.00735 0.01005 -0.00596 0.02272 0.01374 -0.02066
# 10 -0.00172 -0.03288 -0.03599 0.10011 -0.03504 0.02401
# 11 0.01112 0.00678 0.00069 0.10199 -0.01095 -0.00905
# 12 0.01663 -0.00023 -0.02791 0.02846 0.03136 0.00553
# 13 -0.00354 -0.00020 0.00578 -0.00615 0.01510 -0.00852
# 14 -0.02473 0.00390 0.00333 -0.01861 0.00839 0.01755
# 15 -0.00792 0.01000 -0.00818 -0.01209 -0.00979 -0.03315
# 16 -0.08931 -0.01945 -0.08767 0.05190 0.06963 -0.01287
# 17 0.03757 -0.00397 0.02888 0.00670 0.01043 0.09172
# 18 -0.04144 0.00981 -0.03307 -0.01153 -0.00338 -0.06333
# 19 0.09363 -0.03040 -0.03006 -0.09906 0.11370 0.02770
# 20 -0.04787 0.01231 0.01177 0.00132 -0.01170 0.01496
# 21 0.06112 -0.01204 -0.02577 0.00327 -0.00173 -0.09253
# 22 -0.00282 0.02435 0.05605 0.00488 0.01006 -0.01694
# 23 -0.02914 0.00364 -0.00002 -0.01809 0.02088 -0.00920
# 24 -0.01518 0.00525 -0.00348 -0.00961 -0.01184 0.03956
# 25 -0.00537 0.06231 0.09614 0.00918 0.02630 -0.03742
# 26 0.00273 -0.07880 -0.02988 -0.02222 0.01754 0.00999
# 27 -0.00609 0.06615 0.08519 -0.00296 0.01774 0.00670
# 28 -0.06843 0.00249 0.05298 -0.01618 0.02133 0.04015
# 29 0.05555 0.05129 -0.02440 -0.00972 0.02721 -0.06437
# 30 -0.05274 -0.01704 0.01131 -0.01731 -0.01310 0.07644
# 31 0.07616 0.02023 0.02294 0.03289 -0.02653 0.01326
# 32 -0.04294 0.00430 0.00906 -0.02773 0.03340 -0.01674
# 33 0.07052 -0.02238 -0.01098 0.01746 -0.05149 0.09595
# 34 0.05192 0.00662 -0.01780 0.10102 -0.03798 -0.02444
# 35 -0.04041 -0.02812 -0.01942 -0.09680 -0.06845 -0.01195
# 36 -0.02225 0.01273 0.02903 -0.09922 -0.05645 -0.01813
# 37 -0.02686 -0.04294 -0.04419 -0.10295 -0.12602 -0.01833
# 38 -0.05869 -0.03597 -0.02565 -0.14775 -0.09086 -0.01008
# 39 -0.01992 0.00157 0.03480 -0.07572 -0.03866 -0.02214
# 40 0.01944 0.00840 0.02956 -0.07610 -0.15806 -0.05659
# 41 -0.03798 -0.00800 -0.00692 -0.13822 -0.10576 -0.01971
# 42 -0.02063 0.00523 0.01956 -0.06876 -0.02975 -0.01161
# 43 0.11393 0.42130 -0.28343 -0.01922 -0.11033 0.22754
# 44 0.03763 -0.10667 0.06047 0.02457 -0.00131 -0.00748
# 45 0.09503 -0.60445 0.40502 0.12611 0.01907 -0.15462
#
# 19 20 21 22 23 24
#
# P.Frequency 380.96 499.68 550.83 580.09 595.91 720.60
#
# 1 0.01434 -0.05269 -0.00466 -0.00528 -0.02493 -0.02543
# 2 0.02820 -0.02539 -0.00233 0.00067 -0.00934 -0.00784
# 3 0.01506 -0.00066 0.00110 -0.00154 0.00130 0.00419
# 4 0.01762 -0.03212 -0.00507 0.00997 -0.00969 -0.01146
# 5 0.02212 -0.04182 0.01813 -0.02103 -0.02193 0.03235
# 6 0.02301 -0.02403 0.00939 0.03083 -0.01508 0.02027
# 7 -0.03416 0.02166 0.00146 -0.03024 0.01321 0.04708
# 8 0.03935 -0.03747 0.00483 0.06555 -0.01402 -0.00444
# 9 0.03447 -0.03292 0.01897 -0.07770 -0.01041 0.01667
# 10 -0.12377 0.07025 -0.03361 0.00403 0.02836 -0.02469
# 11 -0.02891 -0.00827 -0.00332 -0.02533 -0.00427 -0.02363
# 12 0.03960 -0.03576 0.00428 0.02933 -0.01577 -0.02070
# 13 0.00241 0.01502 0.03160 -0.02471 0.00666 0.07550
# 14 0.02993 0.05649 0.00044 0.06241 0.03735 0.00871
# 15 0.00193 0.03492 -0.02762 -0.07958 0.03312 -0.01128
# 16 0.07978 -0.04595 0.00395 -0.00100 -0.01376 -0.01178
# 17 0.02268 -0.01147 -0.04182 -0.09471 0.00715 -0.03195
# 18 0.02174 0.07435 -0.03836 -0.06022 0.08244 -0.06018
# 19 -0.00993 0.03419 -0.00751 0.00599 0.01183 -0.01026
# 20 0.04234 0.08316 0.00944 0.08313 0.07464 0.07447
# 21 -0.06683 -0.00376 0.03802 0.07440 -0.02276 0.01242
# 22 0.00526 0.01217 0.05191 -0.04612 -0.00310 0.05079
# 23 -0.02566 0.03653 0.02597 0.01128 -0.05535 -0.06080
# 24 -0.01733 0.01228 -0.03627 -0.01901 -0.03698 0.05600
# 25 0.00818 0.01363 0.09644 -0.03375 0.00709 0.01356
# 26 -0.05673 -0.06806 0.03431 -0.02409 0.06600 0.03311
# 27 -0.03199 -0.06541 -0.04760 0.04768 0.04639 -0.04189
# 28 -0.05125 -0.06998 -0.05739 0.04498 0.02674 -0.01974
# 29 -0.01744 -0.01346 -0.09005 -0.01719 -0.02278 0.06494
# 30 -0.02987 0.03986 -0.01483 -0.00882 -0.11733 0.06869
# 31 0.08007 0.05399 -0.06772 0.04266 -0.04802 -0.02983
# 32 -0.04626 0.03818 0.06909 -0.00428 -0.08557 -0.10646
# 33 0.02341 -0.00872 0.10186 0.00958 0.05480 -0.01960
# 34 0.00974 -0.06500 0.01592 -0.00641 -0.03486 0.03678
# 35 0.03442 -0.02472 -0.00637 0.01223 -0.00652 -0.01366
# 36 0.00847 0.00344 -0.00373 -0.01797 0.00306 -0.01895
# 37 0.02441 -0.04455 -0.01869 0.02382 -0.01758 -0.06015
# 38 0.03642 -0.01923 -0.01337 0.01733 -0.00306 -0.03565
# 39 0.01921 0.00130 -0.00248 -0.01791 0.00614 -0.00527
# 40 0.00877 -0.04193 -0.00847 -0.04520 -0.01623 -0.04415
# 41 0.02521 -0.02369 -0.00656 -0.00327 -0.01123 -0.03093
# 42 0.01359 0.00045 0.00002 -0.00590 0.00134 -0.00196
# 43 0.01096 0.01919 0.07475 0.08901 0.03032 -0.11499
# 44 0.06361 0.08249 0.01163 0.10788 -0.06929 -0.25177
# 45 0.20342 0.07108 -0.12229 0.05247 -0.02372 -0.04184
#
# 25 26 27 28 29 30
#
# P.Frequency 751.98 827.85 958.55 1004.94 1096.54 1127.59
#
# 1 0.01490 0.01100 -0.14377 -0.09258 -0.04939 -0.03259
# 2 0.00160 -0.00686 -0.03924 -0.01420 0.00385 0.00914
# 3 -0.00240 -0.01121 0.02531 0.02508 0.02303 0.02370
# 4 0.01778 0.02033 0.10921 0.07997 0.06113 0.04652
# 5 -0.04794 -0.09211 -0.02810 0.03664 0.03404 0.02761
# 6 0.01587 -0.10192 -0.05583 -0.01286 -0.00273 0.00073
# 7 -0.08283 -0.08047 0.04255 0.05869 -0.00031 -0.02032
# 8 0.11810 -0.04353 0.09076 -0.01167 -0.03925 -0.02774
# 9 -0.14967 0.09627 -0.01351 0.03128 0.01109 -0.00566
# 10 0.02825 0.00421 -0.02143 -0.00160 0.00928 0.01574
# 11 -0.01175 0.10305 0.01748 -0.01304 -0.00534 -0.01070
# 12 0.05106 0.05941 0.03828 -0.02241 -0.01760 -0.01656
# 13 -0.05211 -0.04326 0.10095 -0.06711 -0.12274 -0.13315
# 14 -0.00103 0.01041 -0.01518 0.06063 -0.00630 0.02227
# 15 0.00374 -0.00816 0.03214 -0.04756 0.01580 0.00978
# 16 -0.00751 0.01828 -0.01232 0.00624 0.01196 0.01503
# 17 0.02018 -0.01859 0.00098 0.00038 -0.00624 -0.00584
# 18 0.03933 -0.03771 -0.00917 0.02335 -0.03324 0.00098
# 19 -0.01019 0.01883 -0.02489 -0.00060 0.01652 0.01391
# 20 -0.03757 0.03693 -0.02079 -0.03934 0.02015 0.00477
# 21 -0.00923 0.00600 -0.00303 0.00385 -0.00021 0.00033
# 22 0.02104 -0.00205 0.04022 -0.10823 -0.03975 0.15201
# 23 -0.02768 -0.00906 -0.01121 0.01081 0.01950 -0.02882
# 24 0.03071 -0.00752 0.01238 -0.06950 0.17459 -0.12377
# 25 0.08244 0.02486 -0.04900 0.07166 0.03050 -0.04941
# 26 0.01929 0.00730 -0.00516 0.01038 -0.00232 -0.00802
# 27 -0.03426 -0.00887 0.00926 -0.01115 -0.01565 0.02304
# 28 -0.01954 -0.00318 -0.00165 0.00742 0.00141 -0.01142
# 29 0.02286 0.01458 -0.00917 0.02039 -0.02462 0.01105
# 30 0.02727 0.02545 -0.02264 0.05327 -0.06897 0.03556
# 31 -0.02164 -0.00778 0.00842 -0.02246 0.02735 0.00841
# 32 -0.03471 -0.03014 0.03686 -0.05931 0.02259 0.01858
# 33 -0.00396 -0.00103 0.00072 -0.00586 -0.00307 0.02408
# 34 -0.04349 -0.22306 -0.17246 0.00463 0.08957 0.11645
# 35 0.01787 -0.00766 -0.03408 -0.01697 0.00280 0.01289
# 36 -0.00065 0.09386 0.03713 -0.01244 -0.03057 -0.04307
# 37 0.06871 0.10907 -0.06937 -0.07940 -0.05731 -0.04806
# 38 0.03830 0.07808 0.00848 -0.01805 -0.01767 -0.02049
# 39 -0.01144 0.03329 0.02664 -0.00020 -0.01400 -0.02605
# 40 -0.01132 0.12077 -0.07039 -0.06865 -0.04840 -0.05658
# 41 0.02152 0.09498 -0.00884 -0.02957 -0.03897 -0.04580
# 42 -0.00001 0.01935 0.03289 0.01864 0.01008 0.00653
# 43 -0.07444 -0.01410 -0.03401 0.15033 -0.14718 -0.12686
# 44 -0.12974 -0.03497 -0.03764 0.24329 -0.25015 -0.24745
# 45 -0.02216 0.00331 -0.01789 0.06278 -0.04137 -0.05536
#
# 31 32 33 34 35 36
#
# P.Frequency 1170.13 1175.16 1198.52 1214.67 1238.11 1314.80
#
# 1 -0.00256 0.03877 0.02208 0.01501 0.01695 0.03334
# 2 -0.01380 -0.07416 -0.01509 0.08999 0.03004 0.00615
# 3 -0.00712 0.08653 -0.03494 0.06799 0.01292 -0.00983
# 4 -0.00190 -0.02218 -0.04864 -0.00780 -0.02174 -0.05611
# 5 -0.00148 0.03150 -0.02074 -0.07071 -0.03514 -0.05795
# 6 -0.00620 -0.04210 0.00126 -0.05589 -0.01899 -0.02415
# 7 0.04069 0.00835 0.07139 -0.01736 0.04164 0.15893
# 8 0.01749 0.00056 0.01871 -0.00354 0.02833 0.11337
# 9 0.03047 0.00562 0.02913 0.00881 0.01600 0.02837
# 10 -0.01765 -0.00186 -0.00926 -0.00795 -0.00442 -0.02044
# 11 0.00691 0.00207 0.00202 0.02754 0.00135 -0.00796
# 12 0.00453 -0.00289 -0.00170 0.02450 0.00232 0.00228
# 13 -0.01010 0.00388 -0.00361 0.04224 -0.01062 -0.11325
# 14 -0.09580 0.01397 0.20624 0.04166 -0.00894 -0.06194
# 15 -0.21995 0.00626 -0.04104 -0.04720 0.02443 0.05044
# 16 -0.01198 0.00018 0.00069 -0.00563 0.00379 0.01202
# 17 0.02592 -0.00129 -0.01122 0.00137 -0.00227 -0.00179
# 18 0.08869 -0.00236 0.00566 0.01449 -0.00642 -0.02356
# 19 0.00445 -0.00204 -0.01734 -0.00725 -0.00116 0.00894
# 20 0.02550 -0.00574 -0.08457 -0.02589 0.02009 0.01901
# 21 0.01419 -0.00052 0.00325 0.00400 -0.00507 -0.00099
# 22 0.00681 -0.00359 0.01648 0.01849 -0.09638 0.03970
# 23 0.00096 -0.00819 -0.00939 0.05372 -0.20093 0.05353
# 24 0.01376 0.00252 0.03093 0.02097 -0.03456 0.00519
# 25 -0.00727 0.00044 -0.00958 -0.00764 0.02614 0.00132
# 26 -0.00226 0.00047 -0.00202 -0.00295 0.01347 -0.00447
# 27 0.00065 -0.00020 0.00065 -0.00116 -0.00297 0.00197
# 28 0.00372 0.00001 -0.00175 -0.00072 0.00500 -0.00320
# 29 -0.00191 0.00001 -0.00556 -0.00494 0.01659 -0.00371
# 30 0.00774 -0.00164 -0.01581 -0.00583 0.01782 -0.00296
# 31 0.01624 0.00193 0.02462 -0.00492 0.03115 -0.01857
# 32 0.01713 0.00417 0.00532 -0.03033 0.10555 -0.02758
# 33 0.00720 0.00042 0.01488 -0.00028 0.00575 -0.00735
# 34 -0.08459 -0.09427 -0.17443 0.50647 0.12066 -0.12035
# 35 -0.00870 0.16108 -0.03316 0.08142 0.01795 0.00220
# 36 0.02406 -0.19298 0.07503 -0.13659 -0.02650 0.05411
# 37 0.03829 0.49803 0.02122 -0.25720 -0.12087 -0.10008
# 38 0.02292 0.15767 0.01745 -0.17358 -0.08133 -0.07871
# 39 0.01277 -0.26473 0.06061 -0.15401 -0.03318 0.00488
# 40 -0.00052 -0.58540 0.07537 -0.22103 -0.06457 -0.10821
# 41 0.02777 0.02164 0.05716 -0.28507 -0.08837 -0.05919
# 42 0.00211 0.05485 -0.01184 -0.03014 -0.01622 -0.02876
# 43 -0.10640 -0.00503 -0.13242 0.00489 -0.07442 0.06500
# 44 -0.20540 -0.00831 -0.26699 -0.01054 -0.08614 0.12598
# 45 -0.04732 -0.00248 -0.04572 0.00436 -0.03781 0.03184
#
# 37 38 39 40 41 42
#
# P.Frequency 1435.02 1476.45 1491.03 1499.03 1824.63 3069.14
#
# 1 0.01062 0.08133 0.01476 0.02091 0.01005 0.03902
# 2 0.00255 0.02874 -0.03783 -0.02840 0.00158 -0.00107
# 3 0.00112 -0.00661 0.03782 -0.03972 -0.00267 -0.01793
# 4 -0.00281 0.04233 0.00227 0.00584 0.00060 0.00249
# 5 -0.00415 0.02953 -0.00992 -0.01073 0.01614 0.00107
# 6 0.00017 0.00750 0.00627 -0.01241 0.01274 -0.00017
# 7 0.00277 -0.05770 0.00357 -0.00331 0.10337 -0.00042
# 8 0.01811 -0.01899 -0.00043 -0.00414 -0.13768 -0.00179
# 9 -0.00219 0.00760 0.00047 -0.00230 -0.15012 -0.00128
# 10 0.00129 0.01545 -0.00114 -0.00051 -0.06996 -0.00033
# 11 -0.00599 -0.01317 0.00198 0.00546 0.08724 0.00046
# 12 -0.00198 -0.01690 0.00138 0.00451 0.09628 0.00048
# 13 0.03749 0.01268 -0.00204 0.00210 -0.01047 -0.00022
# 14 -0.03891 0.00734 0.00238 -0.00072 -0.00401 -0.00005
# 15 0.05941 -0.01246 -0.00368 0.00033 0.00696 -0.00015
# 16 0.00017 -0.00128 0.00005 0.00004 -0.00099 -0.00001
# 17 -0.00023 0.00064 0.00008 0.00003 0.00071 0.00012
# 18 -0.01145 0.00428 0.00086 -0.00014 0.00220 0.00027
# 19 -0.00024 -0.00012 0.00007 0.00002 0.00248 0.00002
# 20 0.00759 -0.00159 -0.00076 0.00018 0.00455 -0.00011
# 21 -0.00293 0.00034 0.00021 -0.00002 -0.00036 -0.00002
# 22 -0.11732 0.00888 0.00407 -0.00152 -0.00399 0.00020
# 23 0.11942 -0.01091 -0.00054 0.00219 -0.00125 0.00044
# 24 -0.10257 0.00974 0.00373 -0.00155 -0.00929 0.00007
# 25 0.01804 -0.00270 -0.00115 0.00031 0.00165 -0.00022
# 26 -0.00806 0.00082 -0.00006 -0.00015 -0.00023 -0.00006
# 27 0.00413 -0.00040 0.00005 0.00001 0.00055 0.00009
# 28 0.00791 -0.00026 -0.00016 0.00013 0.00022 0.00004
# 29 -0.00580 0.00033 -0.00029 -0.00007 0.00095 -0.00012
# 30 0.01555 -0.00182 -0.00110 0.00035 0.00245 -0.00025
# 31 0.04530 -0.00291 -0.00112 0.00037 0.00106 0.00021
# 32 -0.02179 0.00233 -0.00045 -0.00087 0.00047 -0.00021
# 33 0.03496 -0.00263 -0.00078 0.00044 0.00130 0.00015
# 34 -0.05648 -0.54106 -0.16235 0.27313 -0.07614 -0.10264
# 35 0.01637 0.04939 0.42349 -0.06399 0.00005 -0.34671
# 36 0.00629 0.22112 -0.54328 -0.06838 0.03375 -0.24274
# 37 -0.04312 -0.39026 -0.28539 -0.15247 -0.03715 -0.34756
# 38 -0.03936 -0.29767 -0.28825 0.06618 -0.04000 0.48869
# 39 -0.01247 0.02450 -0.16084 0.65456 -0.00656 -0.15067
# 40 -0.03428 -0.41597 0.22184 -0.43571 -0.04376 -0.04193
# 41 -0.01358 -0.16606 0.43945 0.47025 -0.02940 -0.13195
# 42 -0.00571 -0.08418 0.13612 0.04462 -0.01880 0.61555
# 43 -0.25758 0.02093 0.00571 -0.00132 -0.00056 -0.00178
# 44 -0.53872 0.04033 0.01148 -0.00474 -0.00861 0.00145
# 45 -0.08749 0.00491 0.00216 -0.00117 -0.00342 -0.00161
#
# 43 44 45
#
# P.Frequency 3137.77 3170.13 3772.35
#
# 1 0.02754 0.00196 0.00004
# 2 -0.05477 0.07012 0.00003
# 3 0.06660 0.05673 0.00000
# 4 -0.00010 0.00001 -0.00003
# 5 0.00023 -0.00045 -0.00011
# 6 -0.00031 -0.00043 -0.00007
# 7 -0.00009 -0.00063 -0.00007
# 8 0.00012 0.00041 0.00021
# 9 -0.00012 0.00055 0.00017
# 10 -0.00002 0.00033 0.00008
# 11 0.00004 -0.00008 -0.00005
# 12 -0.00009 -0.00016 -0.00003
# 13 0.00015 -0.00004 0.00031
# 14 -0.00015 0.00000 -0.00008
# 15 0.00024 -0.00039 0.00038
# 16 -0.00003 -0.00004 0.00003
# 17 0.00001 0.00009 -0.00006
# 18 -0.00001 0.00024 -0.00009
# 19 -0.00002 -0.00004 0.00000
# 20 0.00001 -0.00019 -0.00014
# 21 -0.00001 -0.00000 0.00003
# 22 -0.00009 0.00064 -0.00102
# 23 -0.00007 0.00066 0.00184
# 24 -0.00001 0.00048 -0.00106
# 25 0.00005 -0.00042 -0.00040
# 26 0.00001 -0.00009 -0.00036
# 27 -0.00001 0.00013 0.00012
# 28 0.00000 0.00003 -0.00007
# 29 0.00001 -0.00020 -0.00045
# 30 0.00001 -0.00043 -0.00035
# 31 0.00002 0.00004 -0.03928
# 32 0.00003 -0.00017 0.03068
# 33 -0.00001 0.00003 -0.03284
# 34 0.00432 -0.19993 -0.00045
# 35 -0.01420 -0.67976 -0.00166
# 36 0.01040 -0.47648 -0.00120
# 37 -0.37832 0.16379 -0.00097
# 38 0.53843 -0.22302 0.00138
# 39 -0.14787 0.08191 -0.00048
# 40 0.04784 0.01659 -0.00006
# 41 0.12339 0.07276 -0.00033
# 42 -0.64956 -0.27813 0.00156
# 43 -0.00002 -0.00051 0.64119
# 44 0.00010 0.00048 -0.48877
# 45 -0.00015 -0.00033 0.53440
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -0.000 || 0.021 0.016 0.150
# 2 0.000 || -0.005 -0.057 0.077
# 3 0.000 || -0.078 0.071 0.071
# 4 0.000 || -0.116 0.063 0.008
# 5 0.000 || 0.037 -0.016 0.051
# 6 0.000 || -0.064 0.015 0.032
# 7 20.963 || -0.093 0.164 -0.054
# 8 57.097 || -0.015 0.061 -0.030
# 9 97.895 || -0.018 0.139 0.000
# 10 141.703 || 0.029 -0.045 0.005
# 11 193.321 || -0.034 0.081 0.203
# 12 197.025 || 0.038 -0.095 0.152
# 13 229.023 || 0.084 -0.068 -0.022
# 14 275.591 || -0.718 0.179 0.902
# 15 294.730 || -0.386 0.073 0.718
# 16 322.789 || -0.418 -0.308 0.006
# 17 341.749 || -0.550 -0.097 0.077
# 18 368.347 || 0.162 0.006 -0.438
# 19 380.959 || -0.056 0.445 0.373
# 20 499.679 || -0.084 0.250 0.188
# 21 550.831 || -0.416 -0.070 0.384
# 22 580.095 || -0.352 0.649 -0.496
# 23 595.914 || -0.076 0.099 0.049
# 24 720.600 || -0.676 0.681 -0.229
# 25 751.978 || 0.487 0.129 0.213
# 26 827.846 || -0.733 -0.062 0.281
# 27 958.555 || -0.349 0.039 -0.405
# 28 1004.936 || -1.588 0.606 -0.626
# 29 1096.538 || 1.754 0.824 -1.579
# 30 1127.587 || -0.098 0.958 1.174
# 31 1170.129 || -0.351 0.980 1.390
# 32 1175.158 || 0.125 -0.040 0.163
# 33 1198.519 || -1.086 -1.437 -0.215
# 34 1214.669 || 0.765 1.235 0.028
# 35 1238.108 || 0.406 1.773 -0.216
# 36 1314.797 || 1.543 1.722 1.126
# 37 1435.022 || 1.107 0.107 0.169
# 38 1476.454 || -0.391 0.081 0.158
# 39 1491.033 || -0.070 0.352 -0.372
# 40 1499.033 || 0.157 0.317 0.278
# 41 1824.631 || 0.245 -1.897 -1.446
# 42 3069.142 || 0.639 0.201 -0.070
# 43 3137.769 || -0.196 0.359 -0.393
# 44 3170.130 || 0.073 0.422 0.327
# 45 3772.351 || 0.699 -1.140 0.511
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -0.000 || 0.001001 0.023 0.975 0.217
# 2 0.000 || 0.000398 0.009 0.388 0.086
# 3 0.000 || 0.000698 0.016 0.680 0.151
# 4 0.000 || 0.000757 0.017 0.738 0.164
# 5 0.000 || 0.000184 0.004 0.180 0.040
# 6 0.000 || 0.000231 0.005 0.225 0.050
# 7 20.963 || 0.001672 0.039 1.630 0.363
# 8 57.097 || 0.000212 0.005 0.207 0.046
# 9 97.895 || 0.000847 0.020 0.826 0.184
# 10 141.703 || 0.000126 0.003 0.123 0.027
# 11 193.321 || 0.002120 0.049 2.066 0.460
# 12 197.025 || 0.001458 0.034 1.421 0.316
# 13 229.023 || 0.000528 0.012 0.515 0.115
# 14 275.591 || 0.059001 1.361 57.517 12.792
# 15 294.730 || 0.029016 0.669 28.287 6.291
# 16 322.789 || 0.011680 0.269 11.386 2.532
# 17 341.749 || 0.013760 0.317 13.414 2.983
# 18 368.347 || 0.009443 0.218 9.205 2.047
# 19 380.959 || 0.014762 0.341 14.391 3.201
# 20 499.679 || 0.004553 0.105 4.438 0.987
# 21 550.831 || 0.014121 0.326 13.766 3.062
# 22 580.095 || 0.034314 0.792 33.451 7.440
# 23 595.914 || 0.000774 0.018 0.754 0.168
# 24 720.600 || 0.042146 0.972 41.086 9.138
# 25 751.978 || 0.012980 0.299 12.653 2.814
# 26 827.846 || 0.026874 0.620 26.198 5.827
# 27 958.555 || 0.012454 0.287 12.141 2.700
# 28 1004.936 || 0.142160 3.280 138.585 30.822
# 29 1096.538 || 0.270902 6.250 264.089 58.735
# 30 1127.587 || 0.099922 2.305 97.409 21.665
# 31 1170.129 || 0.130716 3.016 127.429 28.341
# 32 1175.158 || 0.001904 0.044 1.856 0.413
# 33 1198.519 || 0.142563 3.289 138.977 30.910
# 34 1214.669 || 0.091570 2.113 89.267 19.854
# 35 1238.108 || 0.145469 3.356 141.810 31.540
# 36 1314.797 || 0.286698 6.614 279.487 62.160
# 37 1435.022 || 0.054843 1.265 53.464 11.891
# 38 1476.454 || 0.008009 0.185 7.808 1.737
# 39 1491.033 || 0.011569 0.267 11.278 2.508
# 40 1499.033 || 0.008796 0.203 8.575 1.907
# 41 1824.631 || 0.249215 5.750 242.947 54.033
# 42 3069.142 || 0.019665 0.454 19.171 4.264
# 43 3137.769 || 0.013949 0.322 13.598 3.024
# 44 3170.130 || 0.012566 0.290 12.250 2.724
# 45 3772.351 || 0.088880 2.051 86.644 19.270
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 331.9s wall: 393.9s
#
#
# NWChem Input Module
# -------------------
#
#
# unset: warning: scf:converged is not in the database
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# F 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
# O 6-311++G(2d,2p) 11 29 5s4p2d
#
#
# in cosmo_initialize ...
#
# solvent parameters
# solvname_short: unkn
# solvname_long: unknown
# dielec: 78.4000
#
# ---------------
# -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 -5.80809108 -1.92389588 -0.65831803 2.096
# 2 -3.20297614 -1.39029142 -1.27917781 1.576
# 3 -2.18966170 0.56763060 -0.08361635 2.096
# 4 -3.21613196 1.92539499 1.40903998 1.576
# 5 0.61894878 0.92874822 -0.84272379 2.096
# 6 1.03372339 0.12044922 -3.23339801 1.280
# 7 1.17294993 3.41364894 -0.73082006 1.280
# 8 2.47983440 -0.48214791 0.93211700 2.096
# 9 4.88181937 -0.05483829 0.12791606 1.280
# 10 2.32953802 0.54023825 3.28627914 1.280
# 11 1.92578462 -2.97354343 0.95463518 1.576
# 12 -6.30908463 -3.55389865 -1.79287785 1.172
# 13 -6.98833400 -0.30987548 -1.12957252 1.172
# 14 -5.97988428 -2.34153564 1.34609955 1.172
# 15 3.15785048 -3.85517164 1.97328932 1.172
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 90, 0 ) 0
# 2 ( 31, 0 ) 0
# 3 ( 39, 0 ) 0
# 4 ( 61, 0 ) 0
# 5 ( 38, 0 ) 0
# 6 ( 56, 0 ) 0
# 7 ( 53, 0 ) 0
# 8 ( 44, 0 ) 0
# 9 ( 56, 0 ) 0
# 10 ( 58, 0 ) 0
# 11 ( 52, 0 ) 0
# 12 ( 31, 0 ) 0
# 13 ( 30, 0 ) 0
# 14 ( 29, 0 ) 0
# 15 ( 58, 0 ) 0
# number of -cosmo- surface points = 726
# molecular surface = 146.602 angstrom**2
# molecular volume = 84.797 angstrom**3
# G(cav/disp) = 1.593 kcal/mol
# -lineq- algorithm = 0
# -bem- low level = 3
# -bem- from -octahedral-
# gaussian surface charge width = 4.50000
# degree of switching = 1.00000
# switching function tolerance = 0.00010
# atomic radii =
# --------------
# 1 6.000 2.096
# 2 8.000 1.576
# 3 6.000 2.096
# 4 8.000 1.576
# 5 6.000 2.096
# 6 9.000 1.280
# 7 9.000 1.280
# 8 6.000 2.096
# 9 9.000 1.280
# 10 9.000 1.280
# 11 8.000 1.576
# 12 1.000 1.172
# 13 1.000 1.172
# 14 1.000 1.172
# 15 1.000 1.172
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 15
# No. of electrons : 88
# Alpha electrons : 44
# Beta electrons : 44
# 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: 359
# number of shells: 145
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 16.0 434
# O 0.60 49 15.0 434
# F 0.50 49 17.0 434
# H 0.35 45 17.0 434
# Grid pruning is: on
# Number of quadrature shells: 719
# Spatial weights used: Erf1
#
# Convergence Information
# -----------------------
# Convergence aids based upon iterative change in
# total energy or number of iterations.
# Levelshifting, if invoked, occurs when the
# HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
# DIIS, if invoked, will attempt to extrapolate
# using up to (NFOCK): 10 stored Fock matrices.
#
# Damping( 0%) Levelshifting(0.5) DIIS
# --------------- ------------------- ---------------
# dE on: start ASAP start
# dE off: 2 iters *** iters *** iters
#
#
# Screening Tolerance Information
# -------------------------------
# Density screening/tol_rho: 1.00D-10
# AO Gaussian exp screening on grid/accAOfunc: 14
# CD Gaussian exp screening on grid/accCDfunc: 20
# XC Gaussian exp screening on grid/accXCfunc: 20
# Schwarz screening/accCoul: 1.00D-08
#
#
# Loading old vectors from job with title :
#
#swnc: ovcb theory=dft xc=b3lyp formula=C4F4H4O3 charge=0 mult=1
#
# Time after variat. SCF: 524.7
# Time prior to 1st pass: 524.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.84 96836376
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -780.1480834226 -1.52D+03 3.34D-07 1.63D-10 525.4
# d= 0,ls=0.0,diis 2 -780.1480834113 1.13D-08 1.77D-06 8.97D-10 526.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 96.83 96833440
# Stack Space remaining (MW): 96.85 96845388
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -780.1642016779 -1.61D-02 1.42D-03 9.56D-03 527.3
# d= 0,ls=0.0,diis 2 -780.1666273734 -2.43D-03 2.15D-04 5.06D-03 528.3
# d= 0,ls=0.0,diis 3 -780.1667808772 -1.54D-04 8.80D-05 3.54D-03 529.2
# d= 0,ls=0.0,diis 4 -780.1670673953 -2.87D-04 3.47D-05 1.98D-04 530.1
# d= 0,ls=0.0,diis 5 -780.1670825431 -1.51D-05 9.06D-06 2.91D-05 530.9
# d= 0,ls=0.0,diis 6 -780.1670846617 -2.12D-06 2.71D-06 3.01D-06 531.8
# d= 0,ls=0.0,diis 7 -780.1670849027 -2.41D-07 1.03D-06 2.00D-07 533.0
#
#
# Total DFT energy = -780.167084902695
# One electron energy = -2542.569851496242
# Coulomb energy = 1115.805490001321
# Exchange-Corr. energy = -90.890244345856
# Nuclear repulsion energy = 736.382600319617
#
# COSMO energy = 1.104920618466
#
# Numeric. integr. density = 87.999989504008
#
# Total iterative time = 8.3s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -780.148083411347
# sol phase energy = -780.167084902695
# (electrostatic) solvation energy = 0.019001491348 ( 11.92 kcal/mol)
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474338D+01
# MO Center= 6.2D-01, 1.8D+00, -3.9D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 175 0.548738 7 F s 176 0.466799 7 F s
# 130 0.055907 5 C s 184 0.029376 7 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.474281D+01
# MO Center= 5.5D-01, 6.4D-02, -1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548739 6 F s 147 0.466794 6 F s
# 130 0.034754 5 C s 155 0.029403 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-2.473668D+01
# MO Center= 2.6D+00, -2.9D-02, 6.8D-02, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 233 0.548715 9 F s 234 0.466912 9 F s
# 242 0.025946 9 F s
#
# Vector 4 Occ=2.000000D+00 E=-2.473610D+01
# MO Center= 1.2D+00, 2.9D-01, 1.7D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 262 0.548721 10 F s 263 0.466880 10 F s
# 271 0.026547 10 F s
#
# Vector 5 Occ=2.000000D+00 E=-1.921872D+01
# MO Center= -1.7D+00, -7.4D-01, -6.8D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.552724 2 O s 31 0.463158 2 O s
# 39 0.041021 2 O s
#
# Vector 6 Occ=2.000000D+00 E=-1.919926D+01
# MO Center= 1.0D+00, -1.6D+00, 5.1D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 291 0.552709 11 O s 292 0.463184 11 O s
# 300 0.038029 11 O s
#
# Vector 7 Occ=2.000000D+00 E=-1.916915D+01
# MO Center= -1.7D+00, 1.0D+00, 7.5D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552678 4 O s 89 0.463263 4 O s
# 97 0.043678 4 O s
#
# Vector 8 Occ=2.000000D+00 E=-1.043768D+01
# MO Center= 1.3D+00, -2.6D-01, 4.9D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 204 0.565559 8 C s 205 0.453142 8 C s
# 213 0.094885 8 C s
#
# Vector 9 Occ=2.000000D+00 E=-1.040392D+01
# MO Center= 3.3D-01, 4.9D-01, -4.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.565479 5 C s 118 0.453039 5 C s
# 126 0.097461 5 C s 140 -0.025681 5 C dxx
# 143 -0.025373 5 C dyy 145 -0.025005 5 C dzz
#
# Vector 10 Occ=2.000000D+00 E=-1.035705D+01
# MO Center= -1.2D+00, 3.0D-01, -4.4D-02, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565268 3 C s 60 0.452976 3 C s
# 68 0.085314 3 C s 64 0.026063 3 C s
# 82 -0.025212 3 C dxx
#
# Vector 11 Occ=2.000000D+00 E=-1.024028D+01
# MO Center= -3.1D+00, -1.0D+00, -3.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565225 1 C s 2 0.453155 1 C s
# 10 0.072510 1 C s 6 0.029149 1 C s
#
# Vector 12 Occ=2.000000D+00 E=-1.325097D+00
# MO Center= 1.2D+00, 4.6D-01, -6.8D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 0.269894 7 F s 238 0.254603 9 F s
# 151 0.248087 6 F s 267 0.241336 10 F s
# 184 0.211858 7 F s 155 0.196217 6 F s
# 242 0.196611 9 F s 271 0.189435 10 F s
# 209 0.160153 8 C s 122 0.154285 5 C s
#
# Vector 13 Occ=2.000000D+00 E=-1.303339D+00
# MO Center= 1.2D+00, 4.3D-01, -3.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 -0.276213 10 F s 151 0.274450 6 F s
# 180 0.266375 7 F s 238 -0.259237 9 F s
# 271 -0.202738 10 F s 155 0.201645 6 F s
# 184 0.195939 7 F s 242 -0.190507 9 F s
# 209 -0.124676 8 C s 122 0.110968 5 C s
#
# Vector 14 Occ=2.000000D+00 E=-1.254916D+00
# MO Center= 6.8D-01, 7.9D-01, -8.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.390775 6 F s 180 -0.391084 7 F s
# 155 0.288313 6 F s 184 -0.287627 7 F s
# 238 0.138068 9 F s 147 -0.129991 6 F s
# 176 0.129834 7 F s 267 -0.118433 10 F s
# 242 0.098168 9 F s 146 -0.084434 6 F s
#
# Vector 15 Occ=2.000000D+00 E=-1.244958D+00
# MO Center= 1.7D+00, 1.5D-01, 6.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 0.394031 9 F s 267 -0.395754 10 F s
# 271 -0.281648 10 F s 242 0.278509 9 F s
# 151 -0.144577 6 F s 263 0.130839 10 F s
# 234 -0.130158 9 F s 180 0.119309 7 F s
# 155 -0.109844 6 F s 184 0.088708 7 F s
#
# Vector 16 Occ=2.000000D+00 E=-1.157192D+00
# MO Center= -1.6D+00, -4.8D-02, -1.4D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.394020 2 O s 93 0.272676 4 O s
# 64 0.235570 3 C s 39 0.214384 2 O s
# 97 0.179563 4 O s 31 -0.130495 2 O s
# 60 -0.099780 3 C s 89 -0.093556 4 O s
# 30 -0.084566 2 O s 68 0.075996 3 C s
#
# Vector 17 Occ=2.000000D+00 E=-1.108663D+00
# MO Center= 1.2D+00, -1.3D+00, 5.8D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 0.505940 11 O s 300 0.315114 11 O s
# 292 -0.170219 11 O s 209 0.135184 8 C s
# 238 -0.118225 9 F s 267 -0.118777 10 F s
# 291 -0.110364 11 O s 211 -0.097892 8 C py
# 242 -0.084845 9 F s 271 -0.081748 10 F s
#
# Vector 18 Occ=2.000000D+00 E=-1.075550D+00
# MO Center= -1.6D+00, 2.8D-01, 1.2D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.402313 4 O s 35 -0.345014 2 O s
# 97 0.261342 4 O s 39 -0.209748 2 O s
# 89 -0.138041 4 O s 31 0.114010 2 O s
# 66 0.104487 3 C py 67 0.091645 3 C pz
# 88 -0.089662 4 O s 62 0.086902 3 C py
#
# Vector 19 Occ=2.000000D+00 E=-8.251079D-01
# MO Center= 1.5D-01, 8.4D-02, -1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.362393 5 C s 72 0.228729 3 C s
# 209 0.220602 8 C s 130 -0.213641 5 C s
# 64 0.155649 3 C s 151 -0.145724 6 F s
# 180 -0.139810 7 F s 155 -0.126974 6 F s
# 184 -0.123898 7 F s 118 -0.113973 5 C s
#
# Vector 20 Occ=2.000000D+00 E=-7.642377D-01
# MO Center= -1.2D+00, -5.5D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.305471 1 C s 209 0.237539 8 C s
# 64 -0.192026 3 C s 36 -0.150330 2 O px
# 2 -0.111798 1 C s 10 0.110941 1 C s
# 40 -0.101893 2 O px 32 -0.101218 2 O px
# 97 0.100917 4 O s 123 0.100347 5 C px
#
# Vector 21 Occ=2.000000D+00 E=-7.044881D-01
# MO Center= 2.1D-01, -2.4D-02, -4.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.451416 5 C s 209 0.270198 8 C s
# 217 -0.236275 8 C s 122 -0.228876 5 C s
# 6 -0.189682 1 C s 72 -0.136012 3 C s
# 239 -0.115817 9 F px 182 0.111094 7 F py
# 238 -0.109270 9 F s 242 -0.108322 9 F s
#
# Vector 22 Occ=2.000000D+00 E=-6.461019D-01
# MO Center= 4.3D-01, -4.6D-03, -1.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.228080 5 C s 182 0.163254 7 F py
# 298 0.141769 11 O py 6 0.132025 1 C s
# 123 -0.132010 5 C px 186 0.129732 7 F py
# 64 0.125991 3 C s 239 0.119274 9 F px
# 178 0.113516 7 F py 211 -0.105160 8 C py
#
# Vector 23 Occ=2.000000D+00 E=-6.420568D-01
# MO Center= 8.7D-01, 5.0D-02, 4.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 270 0.179888 10 F pz 212 -0.156419 8 C pz
# 274 0.136687 10 F pz 241 -0.129888 9 F pz
# 271 0.128686 10 F s 123 0.124527 5 C px
# 266 0.124772 10 F pz 267 0.120150 10 F s
# 64 -0.114846 3 C s 217 0.111915 8 C s
#
# Vector 24 Occ=2.000000D+00 E=-6.219767D-01
# MO Center= 9.5D-01, 4.0D-02, -2.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 -0.177926 6 F pz 125 0.169449 5 C pz
# 158 -0.137382 6 F pz 211 0.136073 8 C py
# 150 -0.123420 6 F pz 298 -0.116516 11 O py
# 210 -0.114375 8 C px 121 0.113023 5 C pz
# 155 0.111065 6 F s 183 0.107623 7 F pz
#
# Vector 25 Occ=2.000000D+00 E=-6.045352D-01
# MO Center= 4.0D-01, -1.2D-01, 1.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 0.335411 5 C s 72 -0.300054 3 C s
# 239 -0.175356 9 F px 64 0.157781 3 C s
# 298 -0.137739 11 O py 6 0.136351 1 C s
# 243 -0.133437 9 F px 182 0.127233 7 F py
# 269 0.125179 10 F py 235 -0.121170 9 F px
#
# Vector 26 Occ=2.000000D+00 E=-5.939972D-01
# MO Center= 7.3D-01, 2.5D-01, -6.6D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.187659 6 F pz 270 -0.169354 10 F pz
# 158 0.141086 6 F pz 182 0.135629 7 F py
# 150 0.129053 6 F pz 239 0.128023 9 F px
# 274 -0.127274 10 F pz 266 -0.116490 10 F pz
# 124 -0.114489 5 C py 212 0.104677 8 C pz
#
# Vector 27 Occ=2.000000D+00 E=-5.834568D-01
# MO Center= -1.0D+00, -1.4D-02, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.168474 2 O py 182 -0.162940 7 F py
# 35 -0.137876 2 O s 39 -0.132549 2 O s
# 41 0.125076 2 O py 186 -0.125201 7 F py
# 64 0.123389 3 C s 65 -0.122502 3 C px
# 97 -0.120240 4 O s 38 0.116401 2 O pz
#
# Vector 28 Occ=2.000000D+00 E=-5.254342D-01
# MO Center= -1.7D+00, 5.9D-01, 3.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.247630 4 O s 93 0.238108 4 O s
# 95 0.170936 4 O py 64 -0.160063 3 C s
# 96 0.157796 4 O pz 130 0.152241 5 C s
# 94 -0.145745 4 O px 67 -0.136084 3 C pz
# 36 0.134706 2 O px 91 0.122645 4 O py
#
# Vector 29 Occ=2.000000D+00 E=-5.185719D-01
# MO Center= -1.7D+00, -2.7D-01, -1.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.161196 2 O pz 37 0.146814 2 O py
# 96 -0.142181 4 O pz 42 -0.137537 2 O pz
# 41 0.126862 2 O py 66 0.124588 3 C py
# 100 -0.115765 4 O pz 9 -0.109853 1 C pz
# 34 -0.109389 2 O pz 67 -0.109585 3 C pz
#
# Vector 30 Occ=2.000000D+00 E=-5.069433D-01
# MO Center= 1.2D+00, -2.1D-01, 1.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 240 0.205483 9 F py 244 0.176318 9 F py
# 297 -0.153908 11 O px 269 0.150463 10 F py
# 236 0.143626 9 F py 296 0.138386 11 O s
# 153 0.137584 6 F py 183 -0.138108 7 F pz
# 273 0.129825 10 F py 300 0.126192 11 O s
#
# Vector 31 Occ=2.000000D+00 E=-5.012222D-01
# MO Center= 1.2D+00, 3.4D-01, 1.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.224093 10 F px 241 0.196778 9 F pz
# 272 0.192889 10 F px 217 0.179938 8 C s
# 183 0.173152 7 F pz 245 0.168333 9 F pz
# 264 0.156688 10 F px 153 -0.154025 6 F py
# 187 0.147384 7 F pz 237 0.137809 9 F pz
#
# Vector 32 Occ=2.000000D+00 E=-4.890196D-01
# MO Center= -5.1D-01, 1.3D-01, -1.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 0.212598 7 F px 72 0.193425 3 C s
# 185 0.188523 7 F px 177 0.148702 7 F px
# 269 -0.131499 10 F py 152 0.129742 6 F px
# 38 -0.127897 2 O pz 131 0.123580 5 C px
# 217 -0.120411 8 C s 36 0.112653 2 O px
#
# Vector 33 Occ=2.000000D+00 E=-4.780373D-01
# MO Center= 7.4D-01, 7.0D-01, -5.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 181 -0.267830 7 F px 152 0.249909 6 F px
# 185 -0.229264 7 F px 130 -0.218910 5 C s
# 156 0.215364 6 F px 177 -0.186841 7 F px
# 148 0.174614 6 F px 72 0.128974 3 C s
# 240 0.123477 9 F py 268 0.106911 10 F px
#
# Vector 34 Occ=2.000000D+00 E=-4.726519D-01
# MO Center= 1.2D+00, -4.1D-03, 2.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 269 0.218728 10 F py 130 0.217219 5 C s
# 240 -0.209282 9 F py 152 0.207836 6 F px
# 273 0.189867 10 F py 244 -0.181783 9 F py
# 156 0.178302 6 F px 72 -0.165984 3 C s
# 265 0.152959 10 F py 270 -0.148511 10 F pz
#
# Vector 35 Occ=2.000000D+00 E=-4.585641D-01
# MO Center= 3.6D-01, 2.2D-01, -6.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.273544 6 F py 157 0.243859 6 F py
# 149 0.191474 6 F py 183 0.159697 7 F pz
# 187 0.144452 7 F pz 152 0.140936 6 F px
# 126 0.130774 5 C s 156 0.128331 6 F px
# 241 0.127768 9 F pz 245 0.113887 9 F pz
#
# Vector 36 Occ=2.000000D+00 E=-4.509036D-01
# MO Center= 3.5D-01, 4.5D-01, -1.8D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 183 0.266946 7 F pz 187 0.238232 7 F pz
# 241 -0.218007 9 F pz 245 -0.193669 9 F pz
# 179 0.186489 7 F pz 237 -0.151984 9 F pz
# 153 0.140468 6 F py 157 0.123865 6 F py
# 8 -0.114668 1 C py 268 0.110460 10 F px
#
# Vector 37 Occ=2.000000D+00 E=-4.459709D-01
# MO Center= 6.6D-01, 7.7D-02, 4.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 268 0.278759 10 F px 272 0.252930 10 F px
# 241 -0.211328 9 F pz 264 0.195189 10 F px
# 245 -0.185960 9 F pz 237 -0.146972 9 F pz
# 181 0.105609 7 F px 183 -0.101232 7 F pz
# 154 -0.097659 6 F pz 36 -0.093771 2 O px
#
# Vector 38 Occ=2.000000D+00 E=-4.309190D-01
# MO Center= -2.3D-01, -4.8D-01, 2.9D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 297 0.179248 11 O px 300 -0.153009 11 O s
# 301 0.152204 11 O px 240 0.147519 9 F py
# 244 0.134880 9 F py 269 0.132958 10 F py
# 293 0.124575 11 O px 273 0.118554 10 F py
# 298 0.114470 11 O py 9 0.112595 1 C pz
#
# Vector 39 Occ=2.000000D+00 E=-4.264877D-01
# MO Center= -4.2D-01, -2.5D-01, 2.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 297 -0.152454 11 O px 300 0.145205 11 O s
# 95 0.143307 4 O py 240 -0.142676 9 F py
# 244 -0.129764 9 F py 269 -0.130264 10 F py
# 130 0.128671 5 C s 9 0.125421 1 C pz
# 301 -0.125026 11 O px 96 -0.121514 4 O pz
#
# Vector 40 Occ=2.000000D+00 E=-4.073226D-01
# MO Center= -8.5D-01, -1.3D-01, -1.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -0.229696 5 C s 72 0.226383 3 C s
# 94 0.145664 4 O px 8 0.143663 1 C py
# 213 -0.139880 8 C s 321 -0.139897 12 H s
# 98 0.126296 4 O px 181 0.114178 7 F px
# 185 0.107280 7 F px 4 0.104022 1 C py
#
# Vector 41 Occ=2.000000D+00 E=-3.899454D-01
# MO Center= -1.3D+00, -3.8D-01, -3.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.169362 2 O s 38 -0.160986 2 O pz
# 36 0.152121 2 O px 42 -0.141241 2 O pz
# 40 0.139573 2 O px 321 -0.123103 12 H s
# 9 0.119192 1 C pz 181 -0.116362 7 F px
# 37 -0.113295 2 O py 123 0.112715 5 C px
#
# Vector 42 Occ=2.000000D+00 E=-3.774283D-01
# MO Center= 1.1D+00, -1.2D+00, 5.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 299 0.330668 11 O pz 303 0.305223 11 O pz
# 295 0.226303 11 O pz 297 -0.226984 11 O px
# 301 -0.217877 11 O px 293 -0.155724 11 O px
# 269 0.141469 10 F py 240 -0.127865 9 F py
# 273 0.128211 10 F py 244 -0.118929 9 F py
#
# Vector 43 Occ=2.000000D+00 E=-3.483059D-01
# MO Center= -2.1D+00, -3.0D-01, -1.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.238024 2 O pz 42 0.222624 2 O pz
# 37 -0.205899 2 O py 41 -0.190586 2 O py
# 96 -0.170009 4 O pz 34 0.162562 2 O pz
# 100 -0.149077 4 O pz 33 -0.140403 2 O py
# 331 0.125158 13 H s 341 -0.125252 14 H s
#
# Vector 44 Occ=2.000000D+00 E=-3.325271D-01
# MO Center= -1.3D+00, 6.6D-01, 3.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.311822 4 O px 98 0.286161 4 O px
# 90 0.216778 4 O px 95 0.191823 4 O py
# 99 0.179642 4 O py 123 0.144949 5 C px
# 130 -0.142887 5 C s 91 0.133729 4 O py
# 37 0.115970 2 O py 152 -0.114359 6 F px
#
# Vector 45 Occ=0.000000D+00 E=-5.854143D-02
# MO Center= -1.0D+00, 3.9D-01, -4.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -0.427542 8 C s 130 0.419064 5 C s
# 71 0.362702 3 C pz 217 -0.345878 8 C s
# 72 -0.324840 3 C s 70 -0.305889 3 C py
# 67 0.260546 3 C pz 100 -0.220943 4 O pz
# 66 -0.207239 3 C py 96 -0.182472 4 O pz
#
# Vector 46 Occ=0.000000D+00 E=-7.842968D-03
# MO Center= -1.3D+00, -1.3D+00, 3.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.854072 5 C s 14 2.178009 1 C s
# 72 -1.478588 3 C s 343 -1.136317 14 H s
# 73 -1.112749 3 C px 333 -1.035739 13 H s
# 353 -0.882587 15 H s 323 -0.868774 12 H s
# 217 -0.849095 8 C s 133 0.800619 5 C pz
#
# Vector 47 Occ=0.000000D+00 E= 4.984114D-03
# MO Center= -9.1D-01, -1.4D+00, 3.7D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.374361 1 C s 333 -1.353467 13 H s
# 353 1.229683 15 H s 343 -0.835533 14 H s
# 130 -0.744192 5 C s 323 -0.644434 12 H s
# 43 -0.631291 2 O s 219 0.631834 8 C py
# 10 0.518889 1 C s 133 -0.433676 5 C pz
#
# Vector 48 Occ=0.000000D+00 E= 2.075740D-02
# MO Center= -6.0D-01, 3.5D-02, -1.7D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 323 2.317680 12 H s 217 -1.511534 8 C s
# 14 -1.464736 1 C s 130 -1.231592 5 C s
# 73 1.112147 3 C px 75 -0.887294 3 C pz
# 101 0.821306 4 O s 72 0.804897 3 C s
# 213 -0.775031 8 C s 16 0.730274 1 C py
#
# Vector 49 Occ=0.000000D+00 E= 2.260697D-02
# MO Center= -1.3D+00, -4.5D-01, -5.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.067046 5 C s 217 -5.052823 8 C s
# 14 -2.503584 1 C s 133 1.877827 5 C pz
# 343 1.463226 14 H s 15 -1.100320 1 C px
# 126 -0.974130 5 C s 132 -0.947388 5 C py
# 218 0.834505 8 C px 220 0.836234 8 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.460775D-02
# MO Center= -9.4D-01, -5.4D-01, -8.8D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.263413 3 C s 130 -4.315977 5 C s
# 323 2.842432 12 H s 73 2.574536 3 C px
# 343 -1.981808 14 H s 131 1.703317 5 C px
# 126 1.217049 5 C s 17 1.147509 1 C pz
# 218 0.976945 8 C px 16 0.910412 1 C py
#
# Vector 51 Occ=0.000000D+00 E= 3.851463D-02
# MO Center= -2.9D+00, -4.8D-01, -2.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 333 3.652968 13 H s 217 -2.021466 8 C s
# 323 -1.951855 12 H s 14 -1.713269 1 C s
# 130 1.588561 5 C s 16 -1.384232 1 C py
# 343 -1.372375 14 H s 218 0.847222 8 C px
# 213 -0.776370 8 C s 275 0.576996 10 F s
#
# Vector 52 Occ=0.000000D+00 E= 4.509971D-02
# MO Center= -8.1D-01, -6.0D-01, -5.4D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.240218 5 C s 72 -4.319737 3 C s
# 343 -2.827224 14 H s 131 -1.533744 5 C px
# 217 -1.492470 8 C s 323 1.458271 12 H s
# 73 -1.361502 3 C px 133 1.345626 5 C pz
# 14 1.284380 1 C s 17 0.720884 1 C pz
#
# Vector 53 Occ=0.000000D+00 E= 6.293137D-02
# MO Center= 1.0D+00, 1.6D-01, 1.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 7.302549 8 C s 130 -5.874523 5 C s
# 218 -3.186615 8 C px 72 -3.069196 3 C s
# 132 2.723680 5 C py 220 -2.240585 8 C pz
# 126 1.485975 5 C s 133 -1.479798 5 C pz
# 73 -1.408360 3 C px 213 -1.290089 8 C s
#
# Vector 54 Occ=0.000000D+00 E= 7.156079D-02
# MO Center= 3.6D-01, -1.3D-01, -2.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.738638 5 C s 72 -4.680962 3 C s
# 133 2.600904 5 C pz 217 -2.454761 8 C s
# 220 -2.039712 8 C pz 132 -1.769032 5 C py
# 131 -1.586935 5 C px 101 -1.509229 4 O s
# 343 -1.472350 14 H s 14 1.355742 1 C s
#
# Vector 55 Occ=0.000000D+00 E= 7.643199D-02
# MO Center= -1.3D+00, 3.7D-01, 3.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.395453 5 C s 72 -5.337121 3 C s
# 217 -4.391664 8 C s 132 -2.625812 5 C py
# 74 2.570693 3 C py 101 -2.467295 4 O s
# 323 2.428719 12 H s 75 2.179135 3 C pz
# 43 1.803200 2 O s 333 -1.652705 13 H s
#
# Vector 56 Occ=0.000000D+00 E= 7.947801D-02
# MO Center= 1.5D-01, -2.2D-01, -8.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.653538 1 C s 217 3.075880 8 C s
# 132 -2.579779 5 C py 133 -2.477427 5 C pz
# 130 -2.383688 5 C s 73 2.367907 3 C px
# 72 -2.329486 3 C s 74 1.709747 3 C py
# 16 1.361616 1 C py 159 -1.230378 6 F s
#
# Vector 57 Occ=0.000000D+00 E= 8.822566D-02
# MO Center= -7.5D-01, -4.3D-01, 1.3D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.472100 5 C s 333 -4.118608 13 H s
# 217 -3.172667 8 C s 131 -2.385155 5 C px
# 218 2.249153 8 C px 343 2.051971 14 H s
# 73 -1.974092 3 C px 16 1.752688 1 C py
# 17 -1.455557 1 C pz 213 -1.319848 8 C s
#
# Vector 58 Occ=0.000000D+00 E= 9.752792D-02
# MO Center= -5.8D-01, -8.6D-01, 8.6D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.976585 5 C s 73 -3.495859 3 C px
# 72 -3.297082 3 C s 219 -2.520993 8 C py
# 353 -2.466632 15 H s 217 2.333115 8 C s
# 343 -1.846623 14 H s 304 -1.604988 11 O s
# 16 -1.512270 1 C py 220 1.474412 8 C pz
#
# Vector 59 Occ=0.000000D+00 E= 1.032336D-01
# MO Center= -1.9D-01, -8.3D-01, 7.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 17.564714 5 C s 72 -15.056198 3 C s
# 217 -7.676464 8 C s 131 -4.349625 5 C px
# 132 -4.043107 5 C py 219 3.094034 8 C py
# 304 2.520581 11 O s 343 2.381214 14 H s
# 353 2.208851 15 H s 213 -2.169420 8 C s
#
# Vector 60 Occ=0.000000D+00 E= 1.040033D-01
# MO Center= -5.8D-01, -2.2D-01, -2.4D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.364229 5 C s 72 -7.291944 3 C s
# 133 4.344290 5 C pz 131 -4.299608 5 C px
# 323 -3.197485 12 H s 217 2.900221 8 C s
# 73 -2.841617 3 C px 304 -2.470562 11 O s
# 17 -2.054902 1 C pz 220 -1.826594 8 C pz
#
# Vector 61 Occ=0.000000D+00 E= 1.067693D-01
# MO Center= 5.0D-01, 2.9D-02, 1.0D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.243522 5 C s 217 -2.714169 8 C s
# 72 -2.336434 3 C s 132 -1.732010 5 C py
# 343 -1.397755 14 H s 133 1.179369 5 C pz
# 220 1.083934 8 C pz 131 -1.011164 5 C px
# 16 -0.899279 1 C py 352 -0.860860 15 H s
#
# Vector 62 Occ=0.000000D+00 E= 1.163301D-01
# MO Center= -3.0D+00, -8.1D-01, 2.2D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.905995 1 C s 130 10.568687 5 C s
# 72 -6.122081 3 C s 217 -5.126244 8 C s
# 343 -4.657978 14 H s 73 -3.993539 3 C px
# 43 -3.602170 2 O s 333 -3.456969 13 H s
# 68 1.938938 3 C s 304 1.715545 11 O s
#
# Vector 63 Occ=0.000000D+00 E= 1.196548D-01
# MO Center= 1.4D-01, -1.1D-01, 2.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 34.243957 5 C s 217 -18.804511 8 C s
# 72 -12.643163 3 C s 133 6.473760 5 C pz
# 219 -6.033302 8 C py 220 4.027142 8 C pz
# 218 3.454032 8 C px 353 -2.496768 15 H s
# 73 -2.268224 3 C px 188 -2.020473 7 F s
#
# Vector 64 Occ=0.000000D+00 E= 1.296061D-01
# MO Center= -2.0D+00, -5.4D-01, -1.3D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.785157 8 C s 130 -7.121765 5 C s
# 14 -6.197250 1 C s 323 6.112901 12 H s
# 131 -3.966737 5 C px 74 -3.705682 3 C py
# 17 3.098868 1 C pz 16 2.951441 1 C py
# 218 -2.719765 8 C px 219 2.724306 8 C py
#
# Vector 65 Occ=0.000000D+00 E= 1.391490D-01
# MO Center= -7.4D-01, 1.7D-01, -6.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 17.470358 3 C s 217 -17.313846 8 C s
# 131 11.800409 5 C px 75 -4.353893 3 C pz
# 132 -4.111081 5 C py 133 3.842219 5 C pz
# 220 3.282767 8 C pz 333 -3.158875 13 H s
# 130 2.504125 5 C s 74 2.288865 3 C py
#
# Vector 66 Occ=0.000000D+00 E= 1.420805D-01
# MO Center= -1.2D+00, -7.7D-01, -3.8D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 20.762381 8 C s 130 -16.861312 5 C s
# 72 -6.728202 3 C s 218 -5.024254 8 C px
# 14 3.663666 1 C s 304 -3.209292 11 O s
# 333 -2.970012 13 H s 16 2.766425 1 C py
# 213 2.661421 8 C s 74 2.488072 3 C py
#
# Vector 67 Occ=0.000000D+00 E= 1.540361D-01
# MO Center= -2.0D+00, -8.2D-01, -6.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 35.978503 3 C s 130 -28.821294 5 C s
# 73 22.219213 3 C px 217 -18.548262 8 C s
# 131 14.485542 5 C px 14 7.992071 1 C s
# 323 5.788527 12 H s 74 5.428370 3 C py
# 16 5.191669 1 C py 75 -3.776428 3 C pz
#
# Vector 68 Occ=0.000000D+00 E= 1.569243D-01
# MO Center= -8.0D-01, 1.8D-01, 2.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 25.809799 5 C s 217 -14.309640 8 C s
# 14 -12.992084 1 C s 73 -8.654899 3 C px
# 74 -4.452993 3 C py 16 -4.150404 1 C py
# 133 4.044650 5 C pz 132 -3.258698 5 C py
# 218 2.909396 8 C px 333 2.857348 13 H s
#
# Vector 69 Occ=0.000000D+00 E= 1.646103D-01
# MO Center= -6.6D-02, -7.7D-01, 7.6D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.067235 3 C s 217 -14.869896 8 C s
# 131 5.317550 5 C px 68 3.170350 3 C s
# 73 2.984562 3 C px 218 2.920230 8 C px
# 220 2.507640 8 C pz 43 -2.188924 2 O s
# 130 2.038757 5 C s 75 -1.838272 3 C pz
#
# Vector 70 Occ=0.000000D+00 E= 1.768803D-01
# MO Center= -1.2D+00, -5.6D-01, 4.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.977031 5 C s 72 -6.147995 3 C s
# 73 -4.402130 3 C px 14 -4.032551 1 C s
# 343 2.855783 14 H s 333 -2.771506 13 H s
# 133 2.750275 5 C pz 74 -2.685096 3 C py
# 217 -2.550079 8 C s 219 -2.361124 8 C py
#
# Vector 71 Occ=0.000000D+00 E= 1.818768D-01
# MO Center= -1.8D+00, -4.9D-01, -1.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 43.415059 5 C s 72 -25.200216 3 C s
# 73 -19.820258 3 C px 14 -9.358702 1 C s
# 131 -7.983751 5 C px 74 -5.924433 3 C py
# 217 -5.905419 8 C s 133 4.340921 5 C pz
# 16 -3.548826 1 C py 75 2.945613 3 C pz
#
# Vector 72 Occ=0.000000D+00 E= 1.847348D-01
# MO Center= -7.0D-01, -4.2D-01, 1.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 14.550327 8 C s 72 -11.780592 3 C s
# 130 -11.054025 5 C s 131 -6.622669 5 C px
# 14 6.179735 1 C s 133 -4.531037 5 C pz
# 219 4.044682 8 C py 220 -3.273175 8 C pz
# 43 3.009922 2 O s 73 2.848177 3 C px
#
# Vector 73 Occ=0.000000D+00 E= 1.964136D-01
# MO Center= -2.3D-01, -5.5D-01, 4.7D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -10.212932 5 C s 72 9.901864 3 C s
# 14 -3.541520 1 C s 73 2.794401 3 C px
# 213 -2.531441 8 C s 43 -1.810108 2 O s
# 126 1.683204 5 C s 322 1.616797 12 H s
# 68 -1.563715 3 C s 306 1.568253 11 O py
#
# Vector 74 Occ=0.000000D+00 E= 2.004325D-01
# MO Center= -1.3D-01, 8.0D-02, 2.6D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.103869 3 C s 68 4.205168 3 C s
# 213 3.569734 8 C s 217 -3.528651 8 C s
# 126 -2.439751 5 C s 131 2.161652 5 C px
# 130 -1.660332 5 C s 219 -1.583691 8 C py
# 10 1.480767 1 C s 43 -1.399976 2 O s
#
# Vector 75 Occ=0.000000D+00 E= 2.068247D-01
# MO Center= -2.7D-01, -4.3D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -9.255515 8 C s 72 8.636988 3 C s
# 73 7.071461 3 C px 68 -4.946178 3 C s
# 130 -3.171105 5 C s 131 3.112971 5 C px
# 218 2.958799 8 C px 132 -2.906127 5 C py
# 10 -2.750831 1 C s 74 2.471274 3 C py
#
# Vector 76 Occ=0.000000D+00 E= 2.230319D-01
# MO Center= -1.1D+00, -2.1D-01, -4.3D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.473558 5 C s 217 -13.091011 8 C s
# 72 -12.840080 3 C s 14 -2.728383 1 C s
# 101 2.718719 4 O s 133 2.716244 5 C pz
# 343 2.673443 14 H s 132 -2.612609 5 C py
# 68 -2.492462 3 C s 73 -2.379673 3 C px
#
# Vector 77 Occ=0.000000D+00 E= 2.279250D-01
# MO Center= 8.8D-01, 1.8D-01, -1.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 51.283662 5 C s 72 -24.983006 3 C s
# 217 -19.090438 8 C s 73 -11.108765 3 C px
# 133 7.252186 5 C pz 14 -5.987433 1 C s
# 131 -5.036467 5 C px 132 -3.776863 5 C py
# 218 3.275570 8 C px 68 -3.227256 3 C s
#
# Vector 78 Occ=0.000000D+00 E= 2.375019D-01
# MO Center= -1.2D-01, -4.3D-01, 4.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.241583 3 C s 217 -10.062503 8 C s
# 14 -8.118264 1 C s 131 4.845796 5 C px
# 213 3.512843 8 C s 220 2.443958 8 C pz
# 126 -2.402690 5 C s 10 -2.051938 1 C s
# 332 2.049876 13 H s 43 -1.657324 2 O s
#
# Vector 79 Occ=0.000000D+00 E= 2.405147D-01
# MO Center= -5.9D-01, -2.2D-02, -3.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 11.036709 8 C s 130 -9.532047 5 C s
# 14 -5.333990 1 C s 133 -4.216323 5 C pz
# 219 4.161886 8 C py 131 -4.103818 5 C px
# 126 3.654634 5 C s 75 3.028361 3 C pz
# 220 -2.528491 8 C pz 352 2.260460 15 H s
#
# Vector 80 Occ=0.000000D+00 E= 2.504947D-01
# MO Center= 7.0D-01, 8.0D-01, -5.9D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.849324 5 C s 126 8.316865 5 C s
# 73 -3.638376 3 C px 188 -3.530682 7 F s
# 159 -3.009285 6 F s 213 2.912146 8 C s
# 14 -2.506336 1 C s 72 -2.047586 3 C s
# 122 -1.913129 5 C s 16 -1.788217 1 C py
#
# Vector 81 Occ=0.000000D+00 E= 2.681584D-01
# MO Center= -7.1D-01, 5.0D-02, 1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 16.218156 8 C s 130 -10.009296 5 C s
# 14 -9.676306 1 C s 72 -4.567991 3 C s
# 10 -4.330690 1 C s 73 -4.192411 3 C px
# 218 -3.646106 8 C px 68 3.550982 3 C s
# 132 3.224172 5 C py 213 -3.240242 8 C s
#
# Vector 82 Occ=0.000000D+00 E= 2.735290D-01
# MO Center= 2.6D-01, -9.1D-02, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.435632 5 C s 72 -13.682709 3 C s
# 131 -5.885191 5 C px 73 -5.622179 3 C px
# 43 -3.924605 2 O s 126 -3.836182 5 C s
# 75 2.771194 3 C pz 133 2.709994 5 C pz
# 16 -2.384506 1 C py 10 2.207017 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 2.754170D-01
# MO Center= -5.1D-01, 3.7D-02, 2.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.302422 5 C s 14 -13.272416 1 C s
# 72 -12.263306 3 C s 73 -6.596623 3 C px
# 131 -5.571510 5 C px 213 5.580107 8 C s
# 10 -5.420226 1 C s 43 4.486854 2 O s
# 74 -3.918678 3 C py 275 -3.068757 10 F s
#
# Vector 84 Occ=0.000000D+00 E= 2.787394D-01
# MO Center= 4.6D-01, -4.7D-01, 1.1D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.489620 3 C s 217 -7.456825 8 C s
# 131 6.004176 5 C px 73 4.376646 3 C px
# 130 -3.946417 5 C s 43 -3.748935 2 O s
# 219 -3.039451 8 C py 213 2.810543 8 C s
# 74 -2.548128 3 C py 220 2.375619 8 C pz
#
# Vector 85 Occ=0.000000D+00 E= 2.871870D-01
# MO Center= -9.2D-02, -2.0D-01, 3.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 44.917759 5 C s 72 -33.550664 3 C s
# 73 -19.002394 3 C px 131 -7.523448 5 C px
# 213 6.863094 8 C s 133 4.941882 5 C pz
# 304 -4.313113 11 O s 14 -3.475693 1 C s
# 219 -2.895704 8 C py 16 -2.492731 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 2.945032D-01
# MO Center= -1.2D+00, 3.1D-01, 6.6D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.759822 3 C s 217 -11.860739 8 C s
# 73 8.549958 3 C px 131 5.905570 5 C px
# 10 -5.345123 1 C s 101 -5.264486 4 O s
# 14 -5.057927 1 C s 74 3.849941 3 C py
# 43 3.246087 2 O s 322 3.076495 12 H s
#
# Vector 87 Occ=0.000000D+00 E= 2.974379D-01
# MO Center= -6.1D-01, 1.4D-01, 3.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.061984 3 C s 217 -5.345759 8 C s
# 213 -5.171722 8 C s 101 -4.680647 4 O s
# 130 -4.192772 5 C s 14 3.958601 1 C s
# 75 3.166836 3 C pz 246 3.070257 9 F s
# 304 2.920287 11 O s 343 -2.797509 14 H s
#
# Vector 88 Occ=0.000000D+00 E= 3.107105D-01
# MO Center= -7.2D-01, -2.9D-02, -1.3D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 28.788595 3 C s 14 -11.796993 1 C s
# 217 -9.603964 8 C s 130 -6.520974 5 C s
# 131 6.371773 5 C px 43 -5.289927 2 O s
# 75 -5.088812 3 C pz 73 4.748592 3 C px
# 219 -3.485864 8 C py 74 -3.310183 3 C py
#
# Vector 89 Occ=0.000000D+00 E= 3.145213D-01
# MO Center= 8.0D-01, -1.7D-02, 3.9D-03, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.657024 1 C s 304 -4.234534 11 O s
# 73 3.484488 3 C px 68 -2.846677 3 C s
# 130 -2.792266 5 C s 220 -2.637271 8 C pz
# 217 2.127032 8 C s 74 1.819365 3 C py
# 132 -1.679314 5 C py 43 1.602794 2 O s
#
# Vector 90 Occ=0.000000D+00 E= 3.232018D-01
# MO Center= 5.3D-01, -2.2D-01, -9.9D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.284782 3 C s 14 -4.271463 1 C s
# 10 -3.444744 1 C s 217 -2.977680 8 C s
# 101 -2.885602 4 O s 131 2.828990 5 C px
# 43 2.413121 2 O s 68 2.393652 3 C s
# 219 -2.167942 8 C py 44 -1.745193 2 O px
#
# Vector 91 Occ=0.000000D+00 E= 3.266152D-01
# MO Center= -9.1D-02, 4.0D-02, -5.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 19.851014 5 C s 72 -8.769468 3 C s
# 217 -5.593018 8 C s 132 -5.215296 5 C py
# 14 4.823043 1 C s 73 -4.040930 3 C px
# 131 -3.399436 5 C px 101 -2.626581 4 O s
# 43 -2.604662 2 O s 332 -2.413784 13 H s
#
# Vector 92 Occ=0.000000D+00 E= 3.353576D-01
# MO Center= 1.9D+00, -3.7D-02, 6.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.127099 5 C s 304 6.616251 11 O s
# 73 -4.736039 3 C px 14 -4.135761 1 C s
# 213 -3.855560 8 C s 218 3.757088 8 C px
# 43 -3.393518 2 O s 74 -2.623080 3 C py
# 131 -2.474583 5 C px 126 -2.442152 5 C s
#
# Vector 93 Occ=0.000000D+00 E= 3.400595D-01
# MO Center= -3.5D-01, 3.5D-01, -5.0D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.851216 3 C s 73 9.735666 3 C px
# 217 -8.880424 8 C s 130 -6.119765 5 C s
# 131 3.778271 5 C px 213 -3.564441 8 C s
# 133 3.532382 5 C pz 74 3.343570 3 C py
# 75 -2.985946 3 C pz 126 2.803480 5 C s
#
# Vector 94 Occ=0.000000D+00 E= 3.448171D-01
# MO Center= 4.3D-01, 4.4D-01, 7.7D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.546057 3 C s 130 -9.017305 5 C s
# 126 3.469672 5 C s 73 3.444379 3 C px
# 43 -2.599566 2 O s 246 2.378943 9 F s
# 75 -2.304496 3 C pz 323 1.970385 12 H s
# 16 1.734972 1 C py 131 1.587580 5 C px
#
# Vector 95 Occ=0.000000D+00 E= 3.537352D-01
# MO Center= 5.8D-02, 4.0D-01, -4.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.604265 5 C s 217 -8.496685 8 C s
# 72 7.200373 3 C s 131 6.745037 5 C px
# 43 -6.291943 2 O s 133 4.543970 5 C pz
# 126 -3.736419 5 C s 75 -2.978213 3 C pz
# 10 2.888132 1 C s 68 2.772806 3 C s
#
# Vector 96 Occ=0.000000D+00 E= 3.581314D-01
# MO Center= 1.0D-01, -1.4D-01, -1.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.184825 3 C s 217 -4.787012 8 C s
# 44 -4.512637 2 O px 131 4.316394 5 C px
# 14 -3.774100 1 C s 126 -3.455483 5 C s
# 10 -3.407311 1 C s 73 3.333102 3 C px
# 132 -3.244325 5 C py 68 3.153064 3 C s
#
# Vector 97 Occ=0.000000D+00 E= 3.615077D-01
# MO Center= 2.6D-01, 5.1D-01, 3.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.167748 5 C s 73 -11.463037 3 C px
# 14 -8.918213 1 C s 74 -5.534760 3 C py
# 217 -5.312558 8 C s 219 3.572287 8 C py
# 43 -3.083811 2 O s 15 -2.613707 1 C px
# 304 2.550621 11 O s 133 2.465798 5 C pz
#
# Vector 98 Occ=0.000000D+00 E= 3.765218D-01
# MO Center= 5.7D-01, 2.4D-01, -4.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.439522 3 C s 130 -13.997421 5 C s
# 217 -13.614926 8 C s 73 10.618056 3 C px
# 304 7.777676 11 O s 74 6.984231 3 C py
# 132 -6.408460 5 C py 131 6.172913 5 C px
# 133 -4.778694 5 C pz 213 -3.580677 8 C s
#
# Vector 99 Occ=0.000000D+00 E= 3.801588D-01
# MO Center= 6.2D-01, -1.9D-01, -1.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 32.160959 8 C s 130 -29.038642 5 C s
# 304 -12.164509 11 O s 131 -7.654836 5 C px
# 352 6.328343 15 H s 126 5.599960 5 C s
# 220 -5.485316 8 C pz 133 -5.145418 5 C pz
# 132 4.160509 5 C py 305 -4.087518 11 O px
#
# Vector 100 Occ=0.000000D+00 E= 3.968593D-01
# MO Center= 4.2D-01, 3.3D-01, -2.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 53.678370 5 C s 217 -31.051518 8 C s
# 72 -14.466926 3 C s 218 6.842282 8 C px
# 73 -6.757424 3 C px 131 -6.467895 5 C px
# 133 5.451447 5 C pz 43 -4.740475 2 O s
# 74 -4.749766 3 C py 304 4.256116 11 O s
#
# Vector 101 Occ=0.000000D+00 E= 4.097856D-01
# MO Center= 5.8D-01, 7.0D-01, 3.1D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 38.203660 3 C s 130 -28.633797 5 C s
# 73 11.111632 3 C px 131 10.902836 5 C px
# 217 -10.626382 8 C s 43 -4.599192 2 O s
# 304 4.298418 11 O s 75 -3.887372 3 C pz
# 159 3.357251 6 F s 101 -3.297529 4 O s
#
# Vector 102 Occ=0.000000D+00 E= 4.198225D-01
# MO Center= -1.2D+00, -9.1D-01, 4.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.084542 8 C s 304 -5.837299 11 O s
# 130 -4.880081 5 C s 43 4.496148 2 O s
# 72 -4.117294 3 C s 126 -3.437286 5 C s
# 306 -2.512430 11 O py 275 2.260221 10 F s
# 16 2.234015 1 C py 73 1.953641 3 C px
#
# Vector 103 Occ=0.000000D+00 E= 4.222662D-01
# MO Center= 6.9D-01, 5.0D-01, 5.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.597639 3 C s 217 -12.479030 8 C s
# 126 5.408775 5 C s 73 5.305450 3 C px
# 275 5.033697 10 F s 131 4.371774 5 C px
# 188 -4.338447 7 F s 43 -3.907524 2 O s
# 213 -3.297879 8 C s 219 -2.591857 8 C py
#
# Vector 104 Occ=0.000000D+00 E= 4.314750D-01
# MO Center= -9.6D-01, -3.3D-01, -4.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 24.863983 3 C s 217 -12.313351 8 C s
# 130 -11.717893 5 C s 73 9.392146 3 C px
# 131 8.342516 5 C px 68 6.614785 3 C s
# 304 -5.249212 11 O s 101 -4.473816 4 O s
# 275 4.233895 10 F s 43 -3.977013 2 O s
#
# Vector 105 Occ=0.000000D+00 E= 4.464390D-01
# MO Center= 2.5D-01, -4.2D-02, -4.6D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 41.845169 5 C s 72 -27.059559 3 C s
# 73 -10.546790 3 C px 217 -8.948363 8 C s
# 188 -6.465924 7 F s 131 -5.725402 5 C px
# 352 -5.154077 15 H s 133 4.796086 5 C pz
# 126 4.591845 5 C s 14 -4.129681 1 C s
#
# Vector 106 Occ=0.000000D+00 E= 4.502839D-01
# MO Center= -6.2D-01, -1.1D-01, -6.3D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.035461 3 C s 130 -7.824532 5 C s
# 101 -6.263284 4 O s 159 -6.115006 6 F s
# 44 5.353163 2 O px 10 4.624682 1 C s
# 126 4.426870 5 C s 68 4.155356 3 C s
# 73 3.622037 3 C px 188 3.352320 7 F s
#
# Vector 107 Occ=0.000000D+00 E= 4.604860D-01
# MO Center= -6.8D-03, -6.6D-02, -4.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 35.468466 5 C s 72 -19.595528 3 C s
# 73 -12.674162 3 C px 213 -6.558522 8 C s
# 126 6.484151 5 C s 217 -6.263361 8 C s
# 14 -5.745235 1 C s 133 5.431208 5 C pz
# 246 4.650337 9 F s 159 -4.293092 6 F s
#
# Vector 108 Occ=0.000000D+00 E= 4.867012D-01
# MO Center= -1.8D+00, -2.9D-01, -6.1D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.249604 5 C s 73 -8.476207 3 C px
# 68 5.863127 3 C s 101 -5.851098 4 O s
# 217 -3.900582 8 C s 322 -3.202112 12 H s
# 43 -2.377252 2 O s 72 -2.047075 3 C s
# 213 -2.052815 8 C s 10 1.905626 1 C s
#
# Vector 109 Occ=0.000000D+00 E= 4.903945D-01
# MO Center= -3.5D-02, -2.5D-01, 3.2D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.044159 5 C s 213 -7.841756 8 C s
# 68 -6.653520 3 C s 352 -5.384345 15 H s
# 43 4.330110 2 O s 217 -4.254581 8 C s
# 130 3.639885 5 C s 304 3.159824 11 O s
# 127 2.921818 5 C px 214 2.928263 8 C px
#
# Vector 110 Occ=0.000000D+00 E= 5.120953D-01
# MO Center= 3.2D-01, -9.4D-01, 5.4D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.861232 3 C s 126 6.003274 5 C s
# 352 -5.971041 15 H s 68 5.444020 3 C s
# 217 -4.914016 8 C s 131 3.606375 5 C px
# 14 3.240763 1 C s 43 -3.117458 2 O s
# 219 -3.021127 8 C py 215 -2.499729 8 C py
#
# Vector 111 Occ=0.000000D+00 E= 5.181231D-01
# MO Center= -1.8D+00, -3.2D-01, 1.5D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.941016 5 C s 72 -12.864319 3 C s
# 73 -12.015767 3 C px 68 11.408165 3 C s
# 14 -9.545954 1 C s 74 -4.817703 3 C py
# 213 4.789460 8 C s 131 -4.521610 5 C px
# 126 -4.455463 5 C s 16 -3.655664 1 C py
#
# Vector 112 Occ=0.000000D+00 E= 5.334565D-01
# MO Center= -2.0D+00, -4.5D-01, -6.4D-02, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 15.902940 5 C s 126 6.710694 5 C s
# 14 -6.196082 1 C s 217 -6.136394 8 C s
# 72 -5.989354 3 C s 73 -5.303605 3 C px
# 68 4.283608 3 C s 352 -3.541099 15 H s
# 304 3.321508 11 O s 343 2.448331 14 H s
#
# Vector 113 Occ=0.000000D+00 E= 5.396459D-01
# MO Center= -3.2D+00, -9.6D-01, -6.2D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.328143 1 C s 6 -3.939065 1 C s
# 130 -2.696240 5 C s 332 -2.670247 13 H s
# 352 2.453684 15 H s 39 2.362733 2 O s
# 24 -2.287991 1 C dxx 323 2.297300 12 H s
# 29 -2.199595 1 C dzz 213 -2.163218 8 C s
#
# Vector 114 Occ=0.000000D+00 E= 5.572283D-01
# MO Center= -1.9D+00, -8.7D-01, 2.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.803620 5 C s 10 -10.507562 1 C s
# 72 -6.569663 3 C s 14 -6.256068 1 C s
# 213 5.348127 8 C s 342 4.382601 14 H s
# 126 3.463280 5 C s 73 -3.295866 3 C px
# 217 -3.245830 8 C s 6 3.023580 1 C s
#
# Vector 115 Occ=0.000000D+00 E= 5.677416D-01
# MO Center= -1.3D+00, -7.0D-01, -6.0D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.940237 1 C s 126 -5.946065 5 C s
# 72 3.994744 3 C s 68 3.498312 3 C s
# 43 -3.408394 2 O s 322 -2.487518 12 H s
# 131 2.472239 5 C px 12 -2.412600 1 C py
# 217 -2.348199 8 C s 127 2.027852 5 C px
#
# Vector 116 Occ=0.000000D+00 E= 5.835534D-01
# MO Center= 2.1D-01, -5.0D-01, 4.1D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.041000 5 C s 217 -12.872267 8 C s
# 68 -9.175087 3 C s 72 -7.971345 3 C s
# 213 -3.966652 8 C s 133 3.622626 5 C pz
# 127 -3.560821 5 C px 126 -3.451453 5 C s
# 215 3.095430 8 C py 159 -3.043859 6 F s
#
# Vector 117 Occ=0.000000D+00 E= 5.935639D-01
# MO Center= -6.7D-01, -5.4D-01, 1.2D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.907813 8 C s 130 -9.692617 5 C s
# 213 6.621780 8 C s 68 5.495788 3 C s
# 72 -4.934275 3 C s 131 -3.686452 5 C px
# 352 3.328590 15 H s 132 2.774330 5 C py
# 304 -2.661784 11 O s 133 -2.556558 5 C pz
#
# Vector 118 Occ=0.000000D+00 E= 5.989308D-01
# MO Center= -2.5D+00, -6.5D-01, -2.8D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 15.581144 1 C s 14 14.839330 1 C s
# 72 -12.117922 3 C s 43 -5.813747 2 O s
# 44 5.233908 2 O px 73 -4.343483 3 C px
# 217 4.202655 8 C s 332 -4.157939 13 H s
# 6 -4.073661 1 C s 130 4.040026 5 C s
#
# Vector 119 Occ=0.000000D+00 E= 6.259604D-01
# MO Center= -9.4D-01, -3.0D-01, -1.1D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.823996 5 C s 213 -12.024860 8 C s
# 72 -10.529118 3 C s 69 5.108933 3 C px
# 127 5.036633 5 C px 73 -4.249584 3 C px
# 217 -4.162364 8 C s 10 4.037590 1 C s
# 68 -3.903698 3 C s 43 3.066833 2 O s
#
# Vector 120 Occ=0.000000D+00 E= 6.510044D-01
# MO Center= -1.3D-01, 1.3D-01, 1.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 16.866757 8 C s 68 14.839684 3 C s
# 126 -14.014179 5 C s 14 -4.932036 1 C s
# 73 -4.916751 3 C px 209 -4.322342 8 C s
# 217 3.615795 8 C s 188 3.463565 7 F s
# 122 3.334137 5 C s 304 -3.262563 11 O s
#
# Vector 121 Occ=0.000000D+00 E= 6.537090D-01
# MO Center= 4.2D-01, -4.8D-01, 5.8D-03, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.779921 5 C s 68 -7.390494 3 C s
# 217 -6.883027 8 C s 72 -4.957247 3 C s
# 127 -3.626085 5 C px 128 -2.973707 5 C py
# 126 2.761928 5 C s 213 2.695858 8 C s
# 306 -2.506456 11 O py 133 2.368945 5 C pz
#
# Vector 122 Occ=0.000000D+00 E= 6.597130D-01
# MO Center= 4.9D-01, 2.7D-01, -3.7D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 27.500455 5 C s 159 -7.330296 6 F s
# 122 -7.232495 5 C s 72 6.355963 3 C s
# 188 -5.414359 7 F s 140 -3.911831 5 C dxx
# 101 -3.826100 4 O s 143 -3.697443 5 C dyy
# 145 -3.669402 5 C dzz 246 -3.063000 9 F s
#
# Vector 123 Occ=0.000000D+00 E= 6.614387D-01
# MO Center= -4.2D-01, 5.9D-01, 1.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -24.169800 5 C s 213 -22.606630 8 C s
# 72 22.387994 3 C s 68 20.233795 3 C s
# 73 8.439000 3 C px 101 -8.075422 4 O s
# 126 -7.970586 5 C s 209 5.624538 8 C s
# 131 5.393425 5 C px 64 -4.817887 3 C s
#
# Vector 124 Occ=0.000000D+00 E= 6.833475D-01
# MO Center= -2.4D-01, -6.8D-02, -5.0D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -26.122764 8 C s 126 24.609152 5 C s
# 130 -13.795321 5 C s 72 12.049560 3 C s
# 304 6.917072 11 O s 209 6.589942 8 C s
# 122 -5.838111 5 C s 43 -5.537032 2 O s
# 68 4.911084 3 C s 70 -3.967776 3 C py
#
# Vector 125 Occ=0.000000D+00 E= 7.008740D-01
# MO Center= -2.1D-02, -2.9D-02, -1.6D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.491406 5 C s 68 9.698695 3 C s
# 213 -9.117037 8 C s 217 -6.006456 8 C s
# 304 5.428728 11 O s 72 -4.944844 3 C s
# 73 -4.820439 3 C px 44 -4.641018 2 O px
# 10 -4.208366 1 C s 216 4.163234 8 C pz
#
# Vector 126 Occ=0.000000D+00 E= 7.206053D-01
# MO Center= 5.0D-03, -6.9D-02, 1.5D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.436215 8 C s 68 -10.269860 3 C s
# 130 9.283131 5 C s 10 6.629906 1 C s
# 275 -6.463834 10 F s 217 -6.002792 8 C s
# 215 4.488982 8 C py 126 4.260407 5 C s
# 127 -4.281100 5 C px 216 4.222752 8 C pz
#
# Vector 127 Occ=0.000000D+00 E= 7.510790D-01
# MO Center= -9.5D-01, -3.1D-01, -6.0D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.632637 5 C s 130 -13.013525 5 C s
# 10 -11.101756 1 C s 68 -8.789581 3 C s
# 43 8.002533 2 O s 213 -7.882798 8 C s
# 217 7.828494 8 C s 122 -4.211698 5 C s
# 159 -3.729428 6 F s 246 3.581341 9 F s
#
# Vector 128 Occ=0.000000D+00 E= 7.566896D-01
# MO Center= -1.6D+00, -7.4D-01, 4.5D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -15.053944 2 O s 10 14.166439 1 C s
# 72 10.049736 3 C s 68 8.955659 3 C s
# 130 -7.496035 5 C s 71 -5.404284 3 C pz
# 97 4.846817 4 O s 14 -4.725993 1 C s
# 70 -4.520438 3 C py 11 4.395362 1 C px
#
# Vector 129 Occ=0.000000D+00 E= 7.878664D-01
# MO Center= -3.6D-02, -2.5D-01, -8.0D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.479325 1 C s 44 5.457697 2 O px
# 72 -4.857739 3 C s 246 -4.763146 9 F s
# 214 3.342553 8 C px 213 3.233291 8 C s
# 304 3.223438 11 O s 128 2.896188 5 C py
# 217 2.908093 8 C s 6 -2.840605 1 C s
#
# Vector 130 Occ=0.000000D+00 E= 8.136543D-01
# MO Center= 3.0D-01, -1.1D+00, 3.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.071484 3 C s 130 -11.436068 5 C s
# 10 10.076677 1 C s 43 -4.773806 2 O s
# 44 4.667948 2 O px 131 3.643324 5 C px
# 73 3.446160 3 C px 6 -2.992933 1 C s
# 217 -2.981444 8 C s 159 -2.871392 6 F s
#
# Vector 131 Occ=0.000000D+00 E= 8.207207D-01
# MO Center= -6.9D-01, -5.2D-01, -6.9D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -9.629723 5 C s 72 8.870490 3 C s
# 126 -8.259995 5 C s 159 5.741184 6 F s
# 69 5.007932 3 C px 128 3.961132 5 C py
# 71 -3.864326 3 C pz 97 3.486064 4 O s
# 101 3.471673 4 O s 129 3.221372 5 C pz
#
# Vector 132 Occ=0.000000D+00 E= 8.455497D-01
# MO Center= -1.6D+00, -5.8D-01, -2.0D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.596459 5 C s 130 -6.326567 5 C s
# 68 -5.711357 3 C s 69 -5.395549 3 C px
# 14 5.238748 1 C s 70 -3.628551 3 C py
# 246 3.328931 9 F s 44 3.197178 2 O px
# 127 -3.110839 5 C px 128 3.065528 5 C py
#
# Vector 133 Occ=0.000000D+00 E= 8.533878D-01
# MO Center= -2.4D+00, -7.8D-01, -1.3D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.210360 5 C s 130 -7.053033 5 C s
# 68 -4.822986 3 C s 217 4.560906 8 C s
# 69 -4.026228 3 C px 14 3.257293 1 C s
# 70 -2.587068 3 C py 129 2.572394 5 C pz
# 246 2.402261 9 F s 128 2.372206 5 C py
#
# Vector 134 Occ=0.000000D+00 E= 8.912542D-01
# MO Center= -4.7D-01, 1.0D-01, 7.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.403539 2 O s 70 3.387997 3 C py
# 72 -3.113631 3 C s 126 2.965836 5 C s
# 97 -2.877693 4 O s 304 -2.723699 11 O s
# 68 -2.420960 3 C s 130 2.351859 5 C s
# 10 -2.111154 1 C s 71 2.041831 3 C pz
#
# Vector 135 Occ=0.000000D+00 E= 9.147535D-01
# MO Center= 7.2D-01, -8.3D-01, 3.2D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 12.222519 8 C s 126 11.145468 5 C s
# 304 -6.885319 11 O s 130 -6.688245 5 C s
# 213 3.798234 8 C s 215 -3.712985 8 C py
# 352 3.413633 15 H s 72 -3.307206 3 C s
# 159 -2.990349 6 F s 216 2.915171 8 C pz
#
# Vector 136 Occ=0.000000D+00 E= 9.399869D-01
# MO Center= -1.1D+00, -6.0D-01, -8.4D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.304956 5 C s 68 -5.847354 3 C s
# 72 -4.834883 3 C s 217 4.792935 8 C s
# 10 4.352017 1 C s 213 -4.165999 8 C s
# 69 -3.958244 3 C px 97 -3.234007 4 O s
# 73 -3.016972 3 C px 246 2.898338 9 F s
#
# Vector 137 Occ=0.000000D+00 E= 9.732425D-01
# MO Center= -6.9D-01, -4.8D-01, 6.0D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.729873 3 C s 304 -4.196436 11 O s
# 127 -3.118356 5 C px 213 3.126070 8 C s
# 126 3.098884 5 C s 39 2.842800 2 O s
# 101 -2.684153 4 O s 130 -2.176852 5 C s
# 215 -2.090256 8 C py 71 2.072617 3 C pz
#
# Vector 138 Occ=0.000000D+00 E= 1.015108D+00
# MO Center= -3.7D-01, -7.3D-01, 5.7D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 8.689619 8 C s 130 -6.340774 5 C s
# 215 -3.800049 8 C py 300 -3.391732 11 O s
# 304 -3.050073 11 O s 72 -2.948311 3 C s
# 218 -1.961534 8 C px 302 -1.654001 11 O py
# 43 1.621549 2 O s 101 1.502827 4 O s
#
# Vector 139 Occ=0.000000D+00 E= 1.030733D+00
# MO Center= -2.2D+00, -8.6D-01, -2.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.683463 3 C s 126 -4.036990 5 C s
# 127 2.133742 5 C px 130 -1.946029 5 C s
# 97 -1.927661 4 O s 304 1.677714 11 O s
# 131 1.648496 5 C px 13 -1.565279 1 C pz
# 69 1.400128 3 C px 75 -1.374384 3 C pz
#
# Vector 140 Occ=0.000000D+00 E= 1.037593D+00
# MO Center= -9.8D-01, -4.2D-01, 9.7D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.936331 5 C s 43 -5.276894 2 O s
# 101 3.285959 4 O s 127 -2.910298 5 C px
# 39 2.884249 2 O s 69 -2.620818 3 C px
# 73 2.548145 3 C px 214 2.517729 8 C px
# 304 2.418682 11 O s 130 -2.272163 5 C s
#
# Vector 141 Occ=0.000000D+00 E= 1.053356D+00
# MO Center= -1.4D+00, 3.7D-01, 5.7D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.586718 3 C s 101 -6.232229 4 O s
# 130 4.422786 5 C s 126 -4.140878 5 C s
# 97 -3.696538 4 O s 10 3.671648 1 C s
# 72 -3.312485 3 C s 14 3.224630 1 C s
# 100 2.701859 4 O pz 75 2.340100 3 C pz
#
# Vector 142 Occ=0.000000D+00 E= 1.056675D+00
# MO Center= -8.6D-01, -5.6D-01, 1.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -8.049451 5 C s 72 7.459607 3 C s
# 68 7.404287 3 C s 304 -5.041651 11 O s
# 126 -4.767933 5 C s 73 4.501378 3 C px
# 300 2.817540 11 O s 43 -2.421014 2 O s
# 275 2.165797 10 F s 131 1.942067 5 C px
#
# Vector 143 Occ=0.000000D+00 E= 1.069989D+00
# MO Center= -5.0D-01, -9.3D-01, 5.3D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.961891 3 C s 217 -6.325697 8 C s
# 304 4.559934 11 O s 130 -4.347900 5 C s
# 43 -2.974045 2 O s 73 2.985474 3 C px
# 300 -2.824421 11 O s 128 2.722463 5 C py
# 131 2.592255 5 C px 68 2.398255 3 C s
#
# Vector 144 Occ=0.000000D+00 E= 1.079239D+00
# MO Center= -1.4D+00, -3.8D-01, 2.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.766355 5 C s 217 -3.299138 8 C s
# 97 -3.146794 4 O s 304 2.890229 11 O s
# 39 2.849645 2 O s 213 2.340624 8 C s
# 128 -2.325614 5 C py 300 -1.831315 11 O s
# 352 -1.668759 15 H s 246 -1.640241 9 F s
#
# Vector 145 Occ=0.000000D+00 E= 1.087602D+00
# MO Center= -5.8D-01, -7.3D-01, -7.6D-03, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -8.654950 5 C s 72 8.199860 3 C s
# 68 6.103118 3 C s 73 3.794481 3 C px
# 304 3.714754 11 O s 10 2.825304 1 C s
# 213 -2.505572 8 C s 43 -2.463743 2 O s
# 101 -2.275166 4 O s 215 2.091106 8 C py
#
# Vector 146 Occ=0.000000D+00 E= 1.097295D+00
# MO Center= -9.5D-01, -6.8D-02, 1.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.736663 3 C s 300 5.183078 11 O s
# 130 -4.437971 5 C s 73 4.156458 3 C px
# 131 2.473568 5 C px 217 -2.266052 8 C s
# 74 2.109836 3 C py 215 2.000193 8 C py
# 302 1.984457 11 O py 126 -1.836676 5 C s
#
# Vector 147 Occ=0.000000D+00 E= 1.106196D+00
# MO Center= -1.1D+00, 3.1D-02, 6.0D-03, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 9.447592 8 C s 72 -7.500147 3 C s
# 300 6.218716 11 O s 130 -4.349576 5 C s
# 39 -4.200716 2 O s 131 -3.469242 5 C px
# 213 -2.893212 8 C s 97 -2.827172 4 O s
# 215 2.821545 8 C py 101 2.582349 4 O s
#
# Vector 148 Occ=0.000000D+00 E= 1.117262D+00
# MO Center= -9.3D-01, 4.5D-02, 2.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.693879 3 C s 68 5.635680 3 C s
# 126 -5.026517 5 C s 73 4.561858 3 C px
# 217 -4.403757 8 C s 39 4.115853 2 O s
# 127 3.387458 5 C px 129 -3.218333 5 C pz
# 130 -2.962732 5 C s 97 -2.905079 4 O s
#
# Vector 149 Occ=0.000000D+00 E= 1.146081D+00
# MO Center= -7.9D-01, -2.5D-01, 4.0D-03, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 16.370733 5 C s 68 10.442607 3 C s
# 126 -10.055650 5 C s 73 -7.811729 3 C px
# 300 7.011742 11 O s 72 -6.378074 3 C s
# 43 -4.353752 2 O s 97 3.935314 4 O s
# 44 -3.895545 2 O px 215 3.627413 8 C py
#
# Vector 150 Occ=0.000000D+00 E= 1.153484D+00
# MO Center= -9.6D-01, -4.1D-01, 5.7D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -7.408752 5 C s 68 7.267842 3 C s
# 130 -6.577776 5 C s 213 5.240480 8 C s
# 300 -4.253459 11 O s 72 4.009835 3 C s
# 215 -2.981880 8 C py 73 2.671432 3 C px
# 39 2.447534 2 O s 131 2.159070 5 C px
#
# Vector 151 Occ=0.000000D+00 E= 1.168748D+00
# MO Center= -6.4D-01, -4.1D-01, -1.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.089885 3 C s 217 -11.392535 8 C s
# 39 6.959455 2 O s 73 6.721843 3 C px
# 130 -6.330532 5 C s 131 5.833432 5 C px
# 101 -4.934284 4 O s 213 -3.874323 8 C s
# 43 -3.641858 2 O s 10 -3.502411 1 C s
#
# Vector 152 Occ=0.000000D+00 E= 1.185821D+00
# MO Center= -4.7D-01, -1.9D-01, 2.4D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.442564 8 C s 72 -8.541861 3 C s
# 130 7.962350 5 C s 126 -6.719904 5 C s
# 68 6.302262 3 C s 300 -4.731492 11 O s
# 73 -4.353741 3 C px 129 -3.958889 5 C pz
# 10 -3.859571 1 C s 127 -3.445807 5 C px
#
# Vector 153 Occ=0.000000D+00 E= 1.216847D+00
# MO Center= -2.8D-01, -2.2D-01, 1.4D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 5.515394 11 O s 126 -4.785346 5 C s
# 72 -3.822726 3 C s 215 3.113131 8 C py
# 128 2.258701 5 C py 97 -2.183170 4 O s
# 10 2.149097 1 C s 69 2.075313 3 C px
# 214 -2.071681 8 C px 229 1.590372 8 C dxz
#
# Vector 154 Occ=0.000000D+00 E= 1.222907D+00
# MO Center= -1.1D+00, -4.7D-01, -9.4D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.171789 2 O s 10 -4.271514 1 C s
# 43 4.266319 2 O s 11 -3.472952 1 C px
# 14 -3.276293 1 C s 68 -2.540567 3 C s
# 97 2.221919 4 O s 69 1.795526 3 C px
# 129 1.534205 5 C pz 73 1.513529 3 C px
#
# Vector 155 Occ=0.000000D+00 E= 1.230791D+00
# MO Center= -2.7D-01, -2.8D-01, 4.4D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.162655 8 C s 97 -4.642520 4 O s
# 300 4.442237 11 O s 304 -4.147838 11 O s
# 72 -3.666260 3 C s 216 -3.536946 8 C pz
# 68 3.167855 3 C s 213 2.802225 8 C s
# 14 2.537580 1 C s 71 2.456919 3 C pz
#
# Vector 156 Occ=0.000000D+00 E= 1.258072D+00
# MO Center= -9.6D-01, -6.1D-01, -1.4D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.130474 5 C s 10 -7.272703 1 C s
# 43 4.697213 2 O s 14 -4.618733 1 C s
# 39 4.288137 2 O s 213 -3.687686 8 C s
# 11 -3.604583 1 C px 300 2.723524 11 O s
# 127 -2.587017 5 C px 122 -2.452048 5 C s
#
# Vector 157 Occ=0.000000D+00 E= 1.270545D+00
# MO Center= 4.7D-02, -1.3D-01, -5.6D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.363273 1 C s 126 -9.130034 5 C s
# 213 6.508751 8 C s 43 -5.563695 2 O s
# 300 -4.365196 11 O s 14 4.332906 1 C s
# 39 -3.760504 2 O s 11 3.533497 1 C px
# 130 -2.662956 5 C s 44 2.600062 2 O px
#
# Vector 158 Occ=0.000000D+00 E= 1.277906D+00
# MO Center= -9.7D-01, -2.5D-01, -2.9D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.573188 3 C s 39 -4.753001 2 O s
# 130 -4.489717 5 C s 68 3.477405 3 C s
# 275 2.895237 10 F s 216 -2.743699 8 C pz
# 12 2.264285 1 C py 73 2.246336 3 C px
# 129 -2.138561 5 C pz 97 -2.122136 4 O s
#
# Vector 159 Occ=0.000000D+00 E= 1.291981D+00
# MO Center= -1.1D+00, -3.7D-01, -1.2D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.169591 5 C s 68 4.422588 3 C s
# 217 -3.889910 8 C s 97 -3.591136 4 O s
# 126 3.572120 5 C s 72 -3.192743 3 C s
# 10 -2.696737 1 C s 128 -2.588468 5 C py
# 216 2.145607 8 C pz 246 1.387790 9 F s
#
# Vector 160 Occ=0.000000D+00 E= 1.298939D+00
# MO Center= 2.7D-01, 2.5D-02, 1.1D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.200707 1 C s 126 -3.839368 5 C s
# 159 -3.832114 6 F s 130 -3.629197 5 C s
# 275 3.158908 10 F s 44 3.064064 2 O px
# 72 2.963103 3 C s 188 2.642213 7 F s
# 127 2.551983 5 C px 69 2.467120 3 C px
#
# Vector 161 Occ=0.000000D+00 E= 1.305637D+00
# MO Center= 4.6D-02, 4.3D-01, -2.3D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.035322 5 C s 10 -7.271764 1 C s
# 72 5.509181 3 C s 14 -4.008590 1 C s
# 128 -3.614613 5 C py 130 -3.262389 5 C s
# 188 3.205831 7 F s 122 -3.057996 5 C s
# 143 -3.050265 5 C dyy 246 3.016463 9 F s
#
# Vector 162 Occ=0.000000D+00 E= 1.317107D+00
# MO Center= 1.5D-01, 7.5D-02, 4.6D-03, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.141420 3 C s 213 -8.133683 8 C s
# 72 -7.560691 3 C s 97 -4.784454 4 O s
# 130 4.724792 5 C s 214 4.563883 8 C px
# 39 -2.937578 2 O s 129 2.874372 5 C pz
# 127 2.748694 5 C px 300 2.369569 11 O s
#
# Vector 163 Occ=0.000000D+00 E= 1.332503D+00
# MO Center= -4.2D-01, -1.1D-01, 7.2D-02, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 5.309276 8 C s 72 -3.744819 3 C s
# 97 3.262087 4 O s 68 -2.703014 3 C s
# 39 2.659648 2 O s 275 -2.435060 10 F s
# 69 2.380503 3 C px 10 1.842674 1 C s
# 130 -1.813622 5 C s 28 1.748238 1 C dyz
#
# Vector 164 Occ=0.000000D+00 E= 1.343547D+00
# MO Center= 2.8D-01, 1.2D-01, 2.3D-02, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.836198 3 C s 213 7.195687 8 C s
# 72 4.932051 3 C s 126 -4.472474 5 C s
# 97 2.775296 4 O s 64 -2.500396 3 C s
# 43 -2.463238 2 O s 10 -2.444802 1 C s
# 14 -2.442361 1 C s 217 -2.272499 8 C s
#
# Vector 165 Occ=0.000000D+00 E= 1.355620D+00
# MO Center= 8.4D-01, 3.9D-01, 1.3D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.628330 3 C s 213 -4.990650 8 C s
# 271 -2.895373 10 F s 242 2.556116 9 F s
# 246 -2.543564 9 F s 97 -2.284853 4 O s
# 216 2.213187 8 C pz 128 -2.144703 5 C py
# 184 2.142158 7 F s 217 2.120479 8 C s
#
# Vector 166 Occ=0.000000D+00 E= 1.368396D+00
# MO Center= 1.1D+00, 3.3D-01, 1.5D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 18.729084 5 C s 217 -13.797377 8 C s
# 73 -4.735493 3 C px 14 -4.067550 1 C s
# 275 3.651227 10 F s 43 -3.565804 2 O s
# 68 3.521444 3 C s 133 3.528276 5 C pz
# 74 -3.103664 3 C py 184 3.116361 7 F s
#
# Vector 167 Occ=0.000000D+00 E= 1.371479D+00
# MO Center= 3.6D-02, -2.3D-01, 5.6D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.062289 8 C s 68 8.526721 3 C s
# 130 6.068616 5 C s 126 -4.042902 5 C s
# 73 -3.256889 3 C px 209 -3.010236 8 C s
# 184 -2.942024 7 F s 14 -2.902823 1 C s
# 72 -2.800209 3 C s 10 -2.682120 1 C s
#
# Vector 168 Occ=0.000000D+00 E= 1.388938D+00
# MO Center= 9.5D-01, 6.5D-01, -6.6D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 22.523389 5 C s 72 -10.893992 3 C s
# 217 -10.586920 8 C s 126 -4.234447 5 C s
# 242 -3.232595 9 F s 73 -3.198426 3 C px
# 133 3.012732 5 C pz 159 -2.775115 6 F s
# 188 -2.385950 7 F s 132 -2.123732 5 C py
#
# Vector 169 Occ=0.000000D+00 E= 1.395005D+00
# MO Center= 6.3D-01, 4.3D-01, -5.3D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 21.829954 5 C s 72 -9.111013 3 C s
# 68 8.874974 3 C s 73 -5.731504 3 C px
# 217 -5.649379 8 C s 126 -4.004806 5 C s
# 43 -3.699193 2 O s 14 -3.242219 1 C s
# 133 2.937392 5 C pz 64 -2.732126 3 C s
#
# Vector 170 Occ=0.000000D+00 E= 1.403631D+00
# MO Center= -7.8D-01, -1.7D-01, -2.8D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.335308 5 C s 72 -9.499323 3 C s
# 68 7.450925 3 C s 73 -6.769510 3 C px
# 126 -4.234001 5 C s 39 -4.112084 2 O s
# 127 3.636967 5 C px 242 -3.131861 9 F s
# 14 -3.084653 1 C s 10 -2.932806 1 C s
#
# Vector 171 Occ=0.000000D+00 E= 1.408451D+00
# MO Center= -7.3D-01, -5.6D-01, -1.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.477805 5 C s 68 -6.686264 3 C s
# 126 5.960382 5 C s 217 -4.386000 8 C s
# 127 -3.470601 5 C px 72 -3.310816 3 C s
# 213 3.003886 8 C s 69 -2.723690 3 C px
# 271 -2.476993 10 F s 321 2.292678 12 H s
#
# Vector 172 Occ=0.000000D+00 E= 1.415874D+00
# MO Center= 4.4D-01, 2.0D-02, -3.6D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 6.576157 8 C s 72 -5.595077 3 C s
# 10 -4.876311 1 C s 126 -3.572881 5 C s
# 130 -3.076177 5 C s 213 -2.904836 8 C s
# 155 -2.599920 6 F s 101 2.466112 4 O s
# 159 2.271817 6 F s 127 2.246484 5 C px
#
# Vector 173 Occ=0.000000D+00 E= 1.425107D+00
# MO Center= -2.4D+00, -6.1D-01, -1.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.925016 5 C s 217 -6.766326 8 C s
# 331 -3.144390 13 H s 341 2.949399 14 H s
# 12 2.599822 1 C py 13 -2.592057 1 C pz
# 332 -2.279267 13 H s 72 -2.205126 3 C s
# 342 2.093346 14 H s 132 -2.025143 5 C py
#
# Vector 174 Occ=0.000000D+00 E= 1.427882D+00
# MO Center= 2.9D-01, 1.7D-01, -2.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.252516 3 C s 97 -6.583073 4 O s
# 126 -6.409536 5 C s 10 -5.074850 1 C s
# 271 4.153609 10 F s 14 -3.825152 1 C s
# 39 3.637677 2 O s 70 3.514196 3 C py
# 184 3.072380 7 F s 214 3.081531 8 C px
#
# Vector 175 Occ=0.000000D+00 E= 1.438653D+00
# MO Center= -7.9D-03, -3.2D-01, -6.2D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.254945 5 C s 68 6.157908 3 C s
# 10 3.698138 1 C s 43 -3.501277 2 O s
# 213 3.425292 8 C s 126 3.167271 5 C s
# 188 -3.021090 7 F s 184 2.971549 7 F s
# 352 -2.498421 15 H s 64 -2.415158 3 C s
#
# Vector 176 Occ=0.000000D+00 E= 1.455027D+00
# MO Center= -3.5D-01, -1.5D-01, -3.9D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 20.099335 5 C s 72 -15.080640 3 C s
# 68 -13.756961 3 C s 10 -7.953522 1 C s
# 43 7.449804 2 O s 217 -5.699830 8 C s
# 126 5.324496 5 C s 213 -4.488713 8 C s
# 131 -3.977366 5 C px 73 -3.704638 3 C px
#
# Vector 177 Occ=0.000000D+00 E= 1.463173D+00
# MO Center= 4.4D-01, 1.8D-01, -4.7D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 14.129149 5 C s 68 -7.924415 3 C s
# 10 -7.666086 1 C s 217 -6.975617 8 C s
# 72 -5.011191 3 C s 126 -4.044389 5 C s
# 155 3.815614 6 F s 43 2.979902 2 O s
# 242 2.835752 9 F s 214 -2.574614 8 C px
#
# Vector 178 Occ=0.000000D+00 E= 1.483617D+00
# MO Center= 2.1D-02, 3.7D-01, 7.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.935636 5 C s 213 -8.208389 8 C s
# 10 6.377445 1 C s 271 3.444868 10 F s
# 155 -2.932426 6 F s 184 -2.860651 7 F s
# 122 -2.388949 5 C s 29 -2.254526 1 C dzz
# 130 -2.081456 5 C s 6 -1.940683 1 C s
#
# Vector 179 Occ=0.000000D+00 E= 1.496168D+00
# MO Center= -7.7D-01, -4.5D-01, -3.0D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 17.440176 5 C s 10 14.166522 1 C s
# 217 -8.280390 8 C s 72 -6.609104 3 C s
# 126 5.495726 5 C s 6 -5.301046 1 C s
# 68 -4.295186 3 C s 29 -4.243013 1 C dzz
# 304 3.869183 11 O s 24 -3.834885 1 C dxx
#
# Vector 180 Occ=0.000000D+00 E= 1.504652D+00
# MO Center= -1.1D-01, -1.3D-01, 4.7D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.037130 5 C s 72 -8.720588 3 C s
# 10 7.319409 1 C s 68 7.185165 3 C s
# 73 -5.066167 3 C px 126 -4.266851 5 C s
# 131 -4.074439 5 C px 155 3.907428 6 F s
# 43 -3.593126 2 O s 304 -3.237633 11 O s
#
# Vector 181 Occ=0.000000D+00 E= 1.513276D+00
# MO Center= -4.4D-01, -2.8D-01, 8.2D-02, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 14.512686 1 C s 126 -8.604147 5 C s
# 6 -5.101972 1 C s 27 -4.105638 1 C dyy
# 24 -3.780066 1 C dxx 29 -3.412407 1 C dzz
# 43 -2.640107 2 O s 44 2.479974 2 O px
# 14 2.329560 1 C s 275 2.183566 10 F s
#
# Vector 182 Occ=0.000000D+00 E= 1.530173D+00
# MO Center= 3.5D-01, 1.1D-01, -4.9D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.545658 5 C s 130 5.961325 5 C s
# 213 5.644722 8 C s 122 -5.428106 5 C s
# 159 -4.742264 6 F s 68 -4.466996 3 C s
# 143 -4.236521 5 C dyy 145 -4.128476 5 C dzz
# 140 -4.033688 5 C dxx 188 -3.694012 7 F s
#
# Vector 183 Occ=0.000000D+00 E= 1.548743D+00
# MO Center= -7.1D-01, -1.5D-01, 9.2D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.773993 5 C s 72 -4.478704 3 C s
# 214 4.265757 8 C px 130 3.182095 5 C s
# 140 -3.168613 5 C dxx 122 -3.021626 5 C s
# 69 2.983593 3 C px 127 2.794081 5 C px
# 246 -2.587422 9 F s 68 2.364558 3 C s
#
# Vector 184 Occ=0.000000D+00 E= 1.568264D+00
# MO Center= 5.4D-01, 4.6D-01, 8.2D-02, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.240779 1 C s 130 7.037295 5 C s
# 213 6.041126 8 C s 68 -5.833084 3 C s
# 159 -5.511984 6 F s 126 5.255885 5 C s
# 72 -4.745137 3 C s 271 3.760411 10 F s
# 129 -3.465119 5 C pz 304 -3.073929 11 O s
#
# Vector 185 Occ=0.000000D+00 E= 1.586273D+00
# MO Center= -2.9D-01, -1.5D-01, 1.3D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 19.927008 8 C s 68 -15.643765 3 C s
# 72 -12.116973 3 C s 130 11.956313 5 C s
# 43 7.357686 2 O s 10 -5.701125 1 C s
# 209 -5.613822 8 C s 64 4.416421 3 C s
# 230 -4.153022 8 C dyy 227 -4.122747 8 C dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.599258D+00
# MO Center= -4.2D-01, -2.7D-01, -2.7D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 16.285500 8 C s 68 -8.789508 3 C s
# 10 6.777248 1 C s 128 4.911947 5 C py
# 126 -4.153094 5 C s 155 3.995951 6 F s
# 209 -3.961307 8 C s 275 -3.726192 10 F s
# 230 -3.098937 8 C dyy 127 -2.842595 5 C px
#
# Vector 187 Occ=0.000000D+00 E= 1.616303D+00
# MO Center= -1.4D-01, 6.7D-02, 1.9D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 17.036890 8 C s 126 -12.645499 5 C s
# 68 -5.710652 3 C s 72 -4.628312 3 C s
# 209 -4.014457 8 C s 127 -3.726200 5 C px
# 43 3.694535 2 O s 122 3.496299 5 C s
# 188 3.143474 7 F s 304 -2.952890 11 O s
#
# Vector 188 Occ=0.000000D+00 E= 1.620641D+00
# MO Center= 8.7D-01, 2.3D-01, -1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 17.762132 8 C s 217 5.101697 8 C s
# 209 -4.143625 8 C s 72 -3.808087 3 C s
# 10 3.784904 1 C s 230 -3.316948 8 C dyy
# 246 -3.146416 9 F s 126 -3.015261 5 C s
# 39 -2.989641 2 O s 130 -2.889697 5 C s
#
# Vector 189 Occ=0.000000D+00 E= 1.639245D+00
# MO Center= -7.2D-01, 7.7D-02, 2.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.128963 3 C s 213 4.415696 8 C s
# 10 -3.352149 1 C s 217 3.016343 8 C s
# 128 -2.836346 5 C py 64 -2.701411 3 C s
# 155 -2.712927 6 F s 82 -2.436817 3 C dxx
# 126 2.241963 5 C s 87 -2.209678 3 C dzz
#
# Vector 190 Occ=0.000000D+00 E= 1.677274D+00
# MO Center= -1.4D+00, -3.1D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.399528 1 C s 126 -8.416412 5 C s
# 213 8.411462 8 C s 6 -8.261054 1 C s
# 43 -5.478382 2 O s 29 -5.330972 1 C dzz
# 68 5.208003 3 C s 27 -5.117465 1 C dyy
# 97 4.068532 4 O s 69 3.828078 3 C px
#
# Vector 191 Occ=0.000000D+00 E= 1.688689D+00
# MO Center= -2.2D-01, 6.6D-02, 2.9D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.550701 5 C s 68 -5.932871 3 C s
# 10 4.506510 1 C s 6 -4.027289 1 C s
# 97 -3.480056 4 O s 39 3.447739 2 O s
# 122 -3.241975 5 C s 70 3.214720 3 C py
# 188 -3.143512 7 F s 271 -3.040553 10 F s
#
# Vector 192 Occ=0.000000D+00 E= 1.710017D+00
# MO Center= -6.6D-01, -2.1D-01, -8.0D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 18.293383 5 C s 213 -14.084350 8 C s
# 128 -4.735554 5 C py 10 -4.678147 1 C s
# 122 -4.573932 5 C s 143 -4.300159 5 C dyy
# 184 3.781103 7 F s 209 3.242136 8 C s
# 39 -2.899924 2 O s 155 -2.781666 6 F s
#
# Vector 193 Occ=0.000000D+00 E= 1.791089D+00
# MO Center= -8.9D-01, 1.0D-01, 1.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 19.858569 5 C s 213 -8.395073 8 C s
# 68 -7.564386 3 C s 122 -5.571659 5 C s
# 143 -3.995143 5 C dyy 145 -3.863882 5 C dzz
# 140 -3.480854 5 C dxx 10 3.190460 1 C s
# 69 -2.455051 3 C px 64 2.294399 3 C s
#
# Vector 194 Occ=0.000000D+00 E= 1.832008D+00
# MO Center= 7.5D-01, -4.7D-01, 3.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.317582 5 C s 72 -3.494163 3 C s
# 155 2.917472 6 F s 129 2.640190 5 C pz
# 126 -2.315690 5 C s 128 2.325427 5 C py
# 71 -2.241788 3 C pz 70 -2.189465 3 C py
# 73 -2.091827 3 C px 68 1.926339 3 C s
#
# Vector 195 Occ=0.000000D+00 E= 1.849805D+00
# MO Center= 9.1D-01, -1.0D+00, 4.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.744173 3 C s 126 -6.147114 5 C s
# 214 3.105262 8 C px 246 -2.787431 9 F s
# 216 -2.588625 8 C pz 64 -1.890281 3 C s
# 122 1.777512 5 C s 69 1.613370 3 C px
# 275 1.554593 10 F s 143 1.465811 5 C dyy
#
# Vector 196 Occ=0.000000D+00 E= 1.884247D+00
# MO Center= -1.3D+00, -2.2D-01, -1.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.997806 5 C s 213 -3.699027 8 C s
# 68 -3.127193 3 C s 122 -2.738059 5 C s
# 128 -2.382467 5 C py 143 -2.082607 5 C dyy
# 155 -1.827823 6 F s 145 -1.490231 5 C dzz
# 140 -1.388241 5 C dxx 159 -1.321324 6 F s
#
# Vector 197 Occ=0.000000D+00 E= 1.930555D+00
# MO Center= 2.4D-01, -1.2D-01, 1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.175656 8 C s 130 -5.187651 5 C s
# 217 2.815855 8 C s 126 -2.670159 5 C s
# 68 2.598472 3 C s 39 1.963265 2 O s
# 209 -1.967116 8 C s 275 -1.943850 10 F s
# 64 -1.754099 3 C s 214 1.729524 8 C px
#
# Vector 198 Occ=0.000000D+00 E= 1.978870D+00
# MO Center= 2.2D-01, 3.6D-01, -2.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.020803 5 C s 126 -3.596307 5 C s
# 39 3.282626 2 O s 184 2.991464 7 F s
# 217 -2.986980 8 C s 128 -2.767997 5 C py
# 70 2.150195 3 C py 43 2.019398 2 O s
# 10 -1.990271 1 C s 71 1.759417 3 C pz
#
# Vector 199 Occ=0.000000D+00 E= 1.991931D+00
# MO Center= -2.5D-01, 4.0D-02, 2.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.976246 8 C s 130 1.570241 5 C s
# 68 -1.484311 3 C s 209 -1.115334 8 C s
# 155 -1.083226 6 F s 300 -1.071420 11 O s
# 129 -1.011833 5 C pz 271 -0.961297 10 F s
# 26 0.814869 1 C dxz 159 -0.803065 6 F s
#
# Vector 200 Occ=0.000000D+00 E= 2.011900D+00
# MO Center= 4.8D-01, 3.2D-01, 7.5D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.053284 5 C s 213 2.072325 8 C s
# 127 -1.757416 5 C px 130 1.655521 5 C s
# 215 1.597139 8 C py 217 -1.550811 8 C s
# 43 -1.296691 2 O s 300 1.247699 11 O s
# 10 1.150217 1 C s 129 1.126351 5 C pz
#
# Vector 201 Occ=0.000000D+00 E= 2.028813D+00
# MO Center= 1.2D+00, -8.5D-02, 5.8D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.202434 5 C s 300 5.373767 11 O s
# 155 -2.796455 6 F s 351 -2.609738 15 H s
# 215 2.590371 8 C py 213 -2.571743 8 C s
# 128 -2.302486 5 C py 10 -2.210323 1 C s
# 71 1.568526 3 C pz 216 1.568690 8 C pz
#
# Vector 202 Occ=0.000000D+00 E= 2.036631D+00
# MO Center= 8.8D-01, 4.6D-02, -1.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.547769 5 C s 217 2.550868 8 C s
# 122 -2.464496 5 C s 213 2.177861 8 C s
# 97 -2.161515 4 O s 184 -2.153420 7 F s
# 69 -1.942275 3 C px 351 -1.692454 15 H s
# 300 1.664094 11 O s 304 -1.645278 11 O s
#
# Vector 203 Occ=0.000000D+00 E= 2.067461D+00
# MO Center= 6.6D-01, 2.8D-01, -2.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.841128 8 C s 10 2.136885 1 C s
# 68 -2.106674 3 C s 300 -2.051501 11 O s
# 130 -2.017713 5 C s 14 1.876658 1 C s
# 72 1.797838 3 C s 128 1.787962 5 C py
# 69 -1.364236 3 C px 39 -1.338255 2 O s
#
# Vector 204 Occ=0.000000D+00 E= 2.093532D+00
# MO Center= 9.2D-01, 1.2D-01, 3.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 3.887710 8 C s 126 3.291899 5 C s
# 39 -2.204471 2 O s 10 2.097054 1 C s
# 97 -2.005540 4 O s 130 1.897158 5 C s
# 68 -1.823207 3 C s 69 -1.692203 3 C px
# 242 -1.268674 9 F s 122 -1.090941 5 C s
#
# Vector 205 Occ=0.000000D+00 E= 2.127074D+00
# MO Center= -3.0D-01, 6.2D-02, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.761520 3 C s 213 -2.800273 8 C s
# 85 -1.845783 3 C dyy 129 1.780262 5 C pz
# 214 1.668319 8 C px 64 -1.644322 3 C s
# 69 1.544196 3 C px 39 1.500455 2 O s
# 215 -1.475680 8 C py 97 1.285116 4 O s
#
# Vector 206 Occ=0.000000D+00 E= 2.175230D+00
# MO Center= 8.1D-02, 6.1D-01, -2.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 9.714516 8 C s 68 -5.762900 3 C s
# 10 -3.632416 1 C s 39 3.462416 2 O s
# 217 -3.081070 8 C s 127 -2.975598 5 C px
# 209 -2.371264 8 C s 72 2.227388 3 C s
# 97 2.030726 4 O s 69 -1.844020 3 C px
#
# Vector 207 Occ=0.000000D+00 E= 2.220856D+00
# MO Center= 8.5D-01, 4.7D-01, -1.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.817993 8 C s 130 4.022518 5 C s
# 72 -2.828390 3 C s 300 -2.207039 11 O s
# 126 1.846324 5 C s 242 -1.646580 9 F s
# 159 -1.555544 6 F s 129 -1.443002 5 C pz
# 73 -1.179721 3 C px 188 -1.093727 7 F s
#
# Vector 208 Occ=0.000000D+00 E= 2.251475D+00
# MO Center= 8.8D-01, -1.6D-01, 5.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.834997 5 C s 300 4.889942 11 O s
# 126 -4.037066 5 C s 217 -4.019382 8 C s
# 215 3.134560 8 C py 214 2.457920 8 C px
# 69 2.397678 3 C px 302 1.917727 11 O py
# 304 1.897683 11 O s 246 -1.875782 9 F s
#
# Vector 209 Occ=0.000000D+00 E= 2.266167D+00
# MO Center= -1.1D-02, 8.0D-02, -3.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.039394 5 C s 39 5.089450 2 O s
# 68 -3.931434 3 C s 10 -3.371761 1 C s
# 213 2.819209 8 C s 300 -2.192426 11 O s
# 14 -2.045303 1 C s 43 1.776311 2 O s
# 184 -1.740092 7 F s 72 1.730459 3 C s
#
# Vector 210 Occ=0.000000D+00 E= 2.286785D+00
# MO Center= -8.7D-02, -3.4D-01, -1.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.674793 11 O s 130 4.399248 5 C s
# 126 -4.365114 5 C s 39 3.679633 2 O s
# 72 -3.412591 3 C s 10 -2.975493 1 C s
# 351 -2.954696 15 H s 14 -2.432725 1 C s
# 215 2.056770 8 C py 301 1.909177 11 O px
#
# Vector 211 Occ=0.000000D+00 E= 2.310433D+00
# MO Center= 3.4D-01, 6.8D-02, -2.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 3.105469 11 O s 39 -2.298954 2 O s
# 10 1.728838 1 C s 83 -1.668446 3 C dxy
# 188 -1.488495 7 F s 14 1.480795 1 C s
# 215 1.179091 8 C py 126 1.086290 5 C s
# 155 -1.077380 6 F s 84 -1.053630 3 C dxz
#
# Vector 212 Occ=0.000000D+00 E= 2.355735D+00
# MO Center= 9.1D-01, -3.8D-01, 2.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 215 3.526716 8 C py 302 3.342980 11 O py
# 128 3.290703 5 C py 300 3.218388 11 O s
# 304 3.084169 11 O s 217 -2.907604 8 C s
# 213 -2.799400 8 C s 351 2.411532 15 H s
# 188 -1.842631 7 F s 155 1.826087 6 F s
#
# Vector 213 Occ=0.000000D+00 E= 2.383638D+00
# MO Center= -6.9D-01, -4.3D-01, -9.2D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.500706 2 O s 126 -7.108433 5 C s
# 217 -5.564208 8 C s 72 4.982702 3 C s
# 70 3.486180 3 C py 351 3.046691 15 H s
# 41 2.749026 2 O py 40 2.530850 2 O px
# 71 2.366692 3 C pz 68 -2.305580 3 C s
#
# Vector 214 Occ=0.000000D+00 E= 2.417920D+00
# MO Center= 5.9D-01, -3.9D-01, 1.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 5.074520 15 H s 130 4.364566 5 C s
# 300 -4.283713 11 O s 126 -3.433145 5 C s
# 217 -2.990654 8 C s 213 -2.599128 8 C s
# 301 -2.130857 11 O px 68 1.867379 3 C s
# 303 -1.614046 11 O pz 302 1.360676 11 O py
#
# Vector 215 Occ=0.000000D+00 E= 2.454039D+00
# MO Center= 5.1D-01, -9.6D-02, -8.9D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.639535 3 C s 213 -3.583243 8 C s
# 39 -2.824335 2 O s 70 -2.008955 3 C py
# 214 1.702931 8 C px 304 1.694760 11 O s
# 41 -1.549190 2 O py 72 1.506094 3 C s
# 43 -1.464923 2 O s 10 -1.415011 1 C s
#
# Vector 216 Occ=0.000000D+00 E= 2.526060D+00
# MO Center= 7.3D-01, -1.3D-01, 2.3D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.091752 5 C s 72 -3.773646 3 C s
# 97 -2.108932 4 O s 217 2.037804 8 C s
# 271 -2.024745 10 F s 122 -1.971083 5 C s
# 216 1.973988 8 C pz 213 -1.858649 8 C s
# 69 -1.771401 3 C px 73 -1.770495 3 C px
#
# Vector 217 Occ=0.000000D+00 E= 2.539609D+00
# MO Center= 1.1D+00, 2.3D-01, 2.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.040194 5 C s 216 -3.049954 8 C pz
# 242 -2.737045 9 F s 271 2.393683 10 F s
# 214 2.286546 8 C px 246 -2.129737 9 F s
# 159 -2.103253 6 F s 275 2.107965 10 F s
# 155 -2.052298 6 F s 129 -1.939361 5 C pz
#
# Vector 218 Occ=0.000000D+00 E= 2.561805D+00
# MO Center= -1.1D+00, 5.5D-01, 4.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 9.572025 4 O s 71 -3.777566 3 C pz
# 70 -3.366063 3 C py 64 -3.039632 3 C s
# 72 2.996668 3 C s 100 -2.922675 4 O pz
# 99 -2.835266 4 O py 126 -2.804311 5 C s
# 101 2.674987 4 O s 213 2.619646 8 C s
#
# Vector 219 Occ=0.000000D+00 E= 2.577573D+00
# MO Center= -7.0D-02, 1.9D-01, 2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.973647 4 O s 130 -3.602598 5 C s
# 86 -2.280788 3 C dyz 71 -2.147354 3 C pz
# 128 2.035095 5 C py 69 1.921567 3 C px
# 101 1.820979 4 O s 72 1.778376 3 C s
# 98 1.704864 4 O px 70 -1.515714 3 C py
#
# Vector 220 Occ=0.000000D+00 E= 2.598293D+00
# MO Center= -1.6D+00, -4.4D-01, -9.3D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.135987 4 O s 72 2.535609 3 C s
# 331 -2.370232 13 H s 341 2.178661 14 H s
# 68 -2.077849 3 C s 213 2.039706 8 C s
# 271 -1.808021 10 F s 216 1.798851 8 C pz
# 155 -1.529477 6 F s 351 -1.442298 15 H s
#
# Vector 221 Occ=0.000000D+00 E= 2.615600D+00
# MO Center= -3.2D-01, 5.2D-02, -2.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.581676 5 C pz 155 2.073272 6 F s
# 128 2.062692 5 C py 159 1.864157 6 F s
# 300 -1.798514 11 O s 97 1.787457 4 O s
# 184 -1.533102 7 F s 331 -1.497023 13 H s
# 130 -1.399752 5 C s 71 -1.313940 3 C pz
#
# Vector 222 Occ=0.000000D+00 E= 2.664675D+00
# MO Center= -3.6D-01, 1.9D-01, 8.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.155018 3 C s 217 -5.037202 8 C s
# 73 2.672253 3 C px 214 -2.590131 8 C px
# 131 2.091011 5 C px 97 -1.987501 4 O s
# 351 1.975426 15 H s 82 1.927844 3 C dxx
# 242 1.796242 9 F s 155 1.771484 6 F s
#
# Vector 223 Occ=0.000000D+00 E= 2.721767D+00
# MO Center= -8.3D-01, -5.2D-01, -2.1D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.019200 5 C s 321 2.697528 12 H s
# 126 -2.227062 5 C s 73 -2.078815 3 C px
# 72 -2.067209 3 C s 84 1.874557 3 C dxz
# 141 1.762279 5 C dxy 184 -1.632987 7 F s
# 83 1.510598 3 C dxy 213 1.479528 8 C s
#
# Vector 224 Occ=0.000000D+00 E= 2.735894D+00
# MO Center= -3.1D-01, 1.4D-01, -3.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 5.116651 8 C s 97 3.050684 4 O s
# 128 3.059726 5 C py 126 -2.994573 5 C s
# 184 -2.963259 7 F s 72 2.673369 3 C s
# 39 2.112576 2 O s 143 2.066883 5 C dyy
# 144 1.911204 5 C dyz 321 -1.917504 12 H s
#
# Vector 225 Occ=0.000000D+00 E= 2.764165D+00
# MO Center= 2.0D-01, -5.6D-01, 1.5D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 3.698159 15 H s 126 -3.228028 5 C s
# 213 2.939729 8 C s 128 2.333360 5 C py
# 321 2.220304 12 H s 39 2.062562 2 O s
# 122 2.056629 5 C s 130 2.035669 5 C s
# 72 -1.801272 3 C s 184 -1.669131 7 F s
#
# Vector 226 Occ=0.000000D+00 E= 2.816515D+00
# MO Center= 9.5D-02, 1.4D-01, -5.3D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.888646 3 C s 130 -4.459279 5 C s
# 68 -2.811073 3 C s 155 2.561663 6 F s
# 144 -2.421107 5 C dyz 69 -2.238495 3 C px
# 129 2.080139 5 C pz 97 1.951768 4 O s
# 128 1.883104 5 C py 73 1.839588 3 C px
#
# Vector 227 Occ=0.000000D+00 E= 2.845938D+00
# MO Center= 4.4D-01, 6.1D-02, 1.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.996969 3 C s 130 -4.446679 5 C s
# 126 3.991860 5 C s 43 -2.414591 2 O s
# 97 2.007123 4 O s 231 1.961707 8 C dyz
# 209 1.898149 8 C s 242 -1.873473 9 F s
# 271 -1.860282 10 F s 145 -1.732564 5 C dzz
#
# Vector 228 Occ=0.000000D+00 E= 2.894852D+00
# MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.682207 2 O s 72 3.332952 3 C s
# 213 3.127787 8 C s 68 -2.991576 3 C s
# 126 2.968693 5 C s 300 -2.773426 11 O s
# 83 -2.537065 3 C dxy 141 -2.315838 5 C dxy
# 321 2.201309 12 H s 101 -2.076243 4 O s
#
# Vector 229 Occ=0.000000D+00 E= 2.996409D+00
# MO Center= -4.3D-01, 2.1D-01, -1.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.924306 3 C s 39 -2.333931 2 O s
# 97 -2.234560 4 O s 10 2.105990 1 C s
# 213 -1.882989 8 C s 242 1.662503 9 F s
# 300 1.619096 11 O s 101 -1.502302 4 O s
# 144 -1.509128 5 C dyz 65 -1.415441 3 C px
#
# Vector 230 Occ=0.000000D+00 E= 2.998971D+00
# MO Center= -1.7D+00, -6.4D-01, -4.3D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.982471 2 O s 130 3.606715 5 C s
# 43 -3.355566 2 O s 97 -2.960013 4 O s
# 217 -2.704720 8 C s 58 -2.381405 2 O dzz
# 56 -2.311648 2 O dyy 321 2.114750 12 H s
# 14 2.058768 1 C s 126 -2.013946 5 C s
#
# Vector 231 Occ=0.000000D+00 E= 3.022805D+00
# MO Center= -1.2D-01, 1.3D-01, 1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 3.601895 8 C s 72 -3.229152 3 C s
# 10 -2.594440 1 C s 126 2.263782 5 C s
# 68 -2.130320 3 C s 101 1.978241 4 O s
# 228 1.417087 8 C dxy 43 1.358983 2 O s
# 14 -1.347218 1 C s 271 -1.336924 10 F s
#
# Vector 232 Occ=0.000000D+00 E= 3.063003D+00
# MO Center= 6.6D-01, -3.6D-01, 3.7D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.101965 2 O s 72 -2.777050 3 C s
# 300 2.366965 11 O s 130 2.332274 5 C s
# 229 -2.069795 8 C dxz 304 -1.857015 11 O s
# 217 1.801560 8 C s 68 -1.723764 3 C s
# 10 -1.609064 1 C s 321 1.614806 12 H s
#
# Vector 233 Occ=0.000000D+00 E= 3.120735D+00
# MO Center= -2.2D+00, -3.1D-01, -3.9D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.531512 3 C s 126 4.251789 5 C s
# 43 4.193103 2 O s 331 4.138369 13 H s
# 68 -4.103387 3 C s 217 3.772247 8 C s
# 97 -3.715775 4 O s 10 -3.497855 1 C s
# 341 3.335450 14 H s 6 -2.850397 1 C s
#
# Vector 234 Occ=0.000000D+00 E= 3.142454D+00
# MO Center= -2.9D+00, -9.0D-01, -1.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 341 2.826930 14 H s 126 1.465835 5 C s
# 213 -1.369028 8 C s 29 -1.291299 1 C dzz
# 130 -1.239877 5 C s 13 -1.118125 1 C pz
# 331 -1.050146 13 H s 128 -1.031969 5 C py
# 25 -0.871226 1 C dxy 9 -0.822460 1 C pz
#
# Vector 235 Occ=0.000000D+00 E= 3.168181D+00
# MO Center= -1.8D+00, 3.5D-02, 2.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.831600 4 O s 101 -2.838177 4 O s
# 130 2.778134 5 C s 331 2.731486 13 H s
# 341 2.526744 14 H s 39 2.485817 2 O s
# 111 -2.130437 4 O dxx 116 -2.091683 4 O dzz
# 217 -2.010986 8 C s 114 -1.938415 4 O dyy
#
# Vector 236 Occ=0.000000D+00 E= 3.209515D+00
# MO Center= -1.1D+00, -4.5D-01, -1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.222642 5 C s 300 4.159196 11 O s
# 213 -4.090563 8 C s 130 2.706656 5 C s
# 68 -2.057219 3 C s 184 2.059611 7 F s
# 122 -1.940976 5 C s 155 1.814722 6 F s
# 10 -1.770844 1 C s 72 -1.694852 3 C s
#
# Vector 237 Occ=0.000000D+00 E= 3.257257D+00
# MO Center= -1.8D+00, -2.8D-01, -4.1D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.779338 4 O s 130 4.685360 5 C s
# 217 -3.366717 8 C s 126 -2.524695 5 C s
# 213 2.091775 8 C s 321 1.512135 12 H s
# 341 1.489462 14 H s 300 -1.474935 11 O s
# 10 -1.394753 1 C s 73 -1.311124 3 C px
#
# Vector 238 Occ=0.000000D+00 E= 3.283386D+00
# MO Center= -1.5D-01, -6.3D-01, 2.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 7.998132 11 O s 304 -3.485381 11 O s
# 217 3.382467 8 C s 213 -2.595728 8 C s
# 68 2.481663 3 C s 97 -2.164542 4 O s
# 130 -1.951787 5 C s 314 -1.909527 11 O dxx
# 319 -1.843765 11 O dzz 317 -1.678082 11 O dyy
#
# Vector 239 Occ=0.000000D+00 E= 3.309758D+00
# MO Center= -1.2D+00, -3.1D-01, -7.2D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 -3.158951 11 O s 97 3.125635 4 O s
# 321 1.938392 12 H s 6 -1.795453 1 C s
# 331 1.730806 13 H s 213 1.643885 8 C s
# 27 -1.588207 1 C dyy 242 -1.455528 9 F s
# 126 1.339789 5 C s 155 -1.315414 6 F s
#
# Vector 240 Occ=0.000000D+00 E= 3.320341D+00
# MO Center= 3.0D-01, -3.6D-01, -8.0D-03, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.690269 3 C s 217 -3.226403 8 C s
# 130 -2.861212 5 C s 304 2.853571 11 O s
# 300 -2.522606 11 O s 155 2.344159 6 F s
# 126 1.909139 5 C s 122 -1.748057 5 C s
# 97 1.657249 4 O s 73 1.524375 3 C px
#
# Vector 241 Occ=0.000000D+00 E= 3.347376D+00
# MO Center= -1.3D+00, -2.1D-01, -1.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.883037 11 O s 68 2.718169 3 C s
# 213 -2.502061 8 C s 10 2.014039 1 C s
# 126 -1.755148 5 C s 130 -1.732118 5 C s
# 321 1.706389 12 H s 6 -1.643822 1 C s
# 97 -1.377526 4 O s 217 1.381025 8 C s
#
# Vector 242 Occ=0.000000D+00 E= 3.396317D+00
# MO Center= -9.8D-01, -3.6D-01, -5.9D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.614760 1 C s 39 -3.863830 2 O s
# 72 -3.342356 3 C s 6 -2.339046 1 C s
# 300 -2.252548 11 O s 128 2.237902 5 C py
# 14 1.874809 1 C s 29 -1.821543 1 C dzz
# 11 1.798652 1 C px 213 1.803054 8 C s
#
# Vector 243 Occ=0.000000D+00 E= 3.426013D+00
# MO Center= 2.2D-02, -1.3D-01, 1.6D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.543704 11 O s 39 1.902648 2 O s
# 213 -1.888482 8 C s 10 -1.628785 1 C s
# 68 1.415132 3 C s 143 -1.373995 5 C dyy
# 215 1.344225 8 C py 97 -1.179292 4 O s
# 184 1.130265 7 F s 126 1.039291 5 C s
#
# Vector 244 Occ=0.000000D+00 E= 3.448201D+00
# MO Center= -1.5D+00, -4.6D-01, -1.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.916610 3 C s 10 -1.867545 1 C s
# 300 -1.831215 11 O s 14 -1.412095 1 C s
# 28 -1.376590 1 C dyz 44 -1.186951 2 O px
# 228 1.188679 8 C dxy 11 -1.052697 1 C px
# 215 -1.045355 8 C py 26 0.971028 1 C dxz
#
# Vector 245 Occ=0.000000D+00 E= 3.472809D+00
# MO Center= 2.0D-01, -3.1D-01, 2.5D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.938822 5 C s 229 -2.419473 8 C dxz
# 68 2.346123 3 C s 39 -1.673530 2 O s
# 214 1.624319 8 C px 72 -1.449286 3 C s
# 126 -1.342572 5 C s 300 -1.264788 11 O s
# 231 -1.231467 8 C dyz 122 1.209206 5 C s
#
# Vector 246 Occ=0.000000D+00 E= 3.493664D+00
# MO Center= 5.2D-01, -3.6D-01, 2.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.932551 1 C s 39 -3.089354 2 O s
# 213 2.867151 8 C s 216 -2.562501 8 C pz
# 68 -2.500535 3 C s 231 -2.436970 8 C dyz
# 127 -2.208399 5 C px 128 1.861658 5 C py
# 229 1.710017 8 C dxz 11 1.669101 1 C px
#
# Vector 247 Occ=0.000000D+00 E= 3.515616D+00
# MO Center= -8.9D-02, 1.2D-02, -1.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -2.967711 5 C s 129 2.756441 5 C pz
# 39 2.149513 2 O s 72 1.966178 3 C s
# 228 1.904326 8 C dxy 73 1.828557 3 C px
# 214 1.790721 8 C px 144 -1.519094 5 C dyz
# 126 1.396445 5 C s 14 1.272303 1 C s
#
# Vector 248 Occ=0.000000D+00 E= 3.530940D+00
# MO Center= -2.2D+00, -7.2D-01, -1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.719656 3 C s 341 2.966342 14 H s
# 39 -2.809387 2 O s 9 -2.708039 1 C pz
# 126 -2.246272 5 C s 331 -2.017414 13 H s
# 217 1.910719 8 C s 13 -1.772417 1 C pz
# 349 -1.576458 14 H pz 130 -1.191755 5 C s
#
# Vector 249 Occ=0.000000D+00 E= 3.538372D+00
# MO Center= -1.6D+00, -5.3D-01, -2.3D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.651151 2 O s 331 -3.054772 13 H s
# 126 3.024422 5 C s 68 -3.000187 3 C s
# 10 -2.687807 1 C s 97 -2.371558 4 O s
# 8 2.180998 1 C py 11 -1.821881 1 C px
# 43 1.824360 2 O s 231 -1.549188 8 C dyz
#
# Vector 250 Occ=0.000000D+00 E= 3.553385D+00
# MO Center= 6.5D-01, -6.4D-02, 1.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.682217 11 O s 213 -3.956689 8 C s
# 215 3.816378 8 C py 271 -2.717871 10 F s
# 184 -2.385012 7 F s 232 2.278212 8 C dzz
# 302 2.218886 11 O py 155 1.980167 6 F s
# 145 -1.910817 5 C dzz 211 1.860455 8 C py
#
# Vector 251 Occ=0.000000D+00 E= 3.585221D+00
# MO Center= 3.7D-01, 3.3D-02, 4.2D-03, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.792099 5 C s 97 -2.742487 4 O s
# 300 -2.541914 11 O s 72 -2.182118 3 C s
# 127 -2.113704 5 C px 144 -2.053286 5 C dyz
# 126 1.850730 5 C s 227 -1.630768 8 C dxx
# 142 -1.601220 5 C dxz 213 1.578355 8 C s
#
# Vector 252 Occ=0.000000D+00 E= 3.599952D+00
# MO Center= -8.2D-01, -5.9D-02, -1.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.782750 4 O s 39 -2.605520 2 O s
# 130 2.511136 5 C s 68 -2.392402 3 C s
# 341 1.935552 14 H s 71 -1.661004 3 C pz
# 70 -1.601580 3 C py 217 -1.600948 8 C s
# 128 -1.569201 5 C py 228 -1.529139 8 C dxy
#
# Vector 253 Occ=0.000000D+00 E= 3.625974D+00
# MO Center= -6.1D-01, -1.2D-01, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.628166 3 C s 72 -2.213303 3 C s
# 217 2.048605 8 C s 142 1.984003 5 C dxz
# 127 1.965509 5 C px 141 -1.937684 5 C dxy
# 73 -1.601093 3 C px 8 -1.404350 1 C py
# 321 -1.357688 12 H s 331 1.315670 13 H s
#
# Vector 254 Occ=0.000000D+00 E= 3.648321D+00
# MO Center= -8.9D-01, 2.9D-02, -2.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.828679 5 C s 39 -5.059906 2 O s
# 68 4.020822 3 C s 217 -3.481118 8 C s
# 126 -2.221572 5 C s 43 -2.050889 2 O s
# 127 2.016306 5 C px 321 1.932721 12 H s
# 69 1.871136 3 C px 71 -1.672809 3 C pz
#
# Vector 255 Occ=0.000000D+00 E= 3.665218D+00
# MO Center= -9.9D-01, -8.4D-02, -1.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.603394 2 O s 68 2.617210 3 C s
# 10 -2.595544 1 C s 84 -2.144028 3 C dxz
# 122 -1.583339 5 C s 141 -1.551216 5 C dxy
# 140 -1.514469 5 C dxx 11 -1.484177 1 C px
# 142 -1.465366 5 C dxz 42 1.360440 2 O pz
#
# Vector 256 Occ=0.000000D+00 E= 3.694418D+00
# MO Center= -3.0D-02, 5.1D-03, -2.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 4.676743 8 C s 300 -3.891592 11 O s
# 130 -3.522990 5 C s 127 -3.330061 5 C px
# 242 3.164081 9 F s 214 -2.976879 8 C px
# 69 -2.817361 3 C px 68 -2.738699 3 C s
# 140 2.437289 5 C dxx 142 -1.688221 5 C dxz
#
# Vector 257 Occ=0.000000D+00 E= 3.726104D+00
# MO Center= -1.3D+00, -1.9D-01, -2.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.720030 3 C s 72 4.274956 3 C s
# 10 -4.228465 1 C s 321 2.432160 12 H s
# 73 1.825336 3 C px 217 -1.819209 8 C s
# 83 1.690242 3 C dxy 130 -1.638072 5 C s
# 142 1.639030 5 C dxz 131 1.576719 5 C px
#
# Vector 258 Occ=0.000000D+00 E= 3.780138D+00
# MO Center= -1.8D+00, -4.6D-01, -2.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.988138 4 O s 39 5.528785 2 O s
# 72 3.990688 3 C s 71 2.762056 3 C pz
# 70 2.438448 3 C py 83 -2.432846 3 C dxy
# 217 -2.220774 8 C s 14 -2.040960 1 C s
# 69 -1.866833 3 C px 40 1.683147 2 O px
#
# Vector 259 Occ=0.000000D+00 E= 3.794246D+00
# MO Center= -2.8D+00, -8.5D-01, -2.7D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.698098 3 C s 97 1.641653 4 O s
# 217 -1.615936 8 C s 86 -1.134809 3 C dyz
# 68 -1.121159 3 C s 142 -1.078124 5 C dxz
# 130 -1.036942 5 C s 73 0.993777 3 C px
# 213 -0.968008 8 C s 126 0.955414 5 C s
#
# Vector 260 Occ=0.000000D+00 E= 3.839123D+00
# MO Center= -7.3D-01, -5.1D-01, 4.4D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.465757 3 C s 130 -6.141867 5 C s
# 213 -3.927177 8 C s 73 3.109475 3 C px
# 126 2.469901 5 C s 97 2.116621 4 O s
# 217 -1.960747 8 C s 144 1.673294 5 C dyz
# 131 1.654086 5 C px 209 1.646491 8 C s
#
# Vector 261 Occ=0.000000D+00 E= 3.859702D+00
# MO Center= 4.1D-01, -1.0D+00, 3.7D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.323149 6 F s 242 2.268891 9 F s
# 130 1.851594 5 C s 271 -1.738369 10 F s
# 72 -1.729707 3 C s 184 -1.483377 7 F s
# 68 -1.438488 3 C s 129 1.353843 5 C pz
# 300 -1.164784 11 O s 227 -1.040591 8 C dxx
#
# Vector 262 Occ=0.000000D+00 E= 3.924276D+00
# MO Center= -1.6D-01, -2.6D-01, 1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 -2.648459 9 F s 72 2.612397 3 C s
# 300 2.595758 11 O s 141 -2.040058 5 C dxy
# 86 1.923451 3 C dyz 68 1.761855 3 C s
# 130 -1.671349 5 C s 83 -1.456051 3 C dxy
# 126 1.379700 5 C s 351 -1.210997 15 H s
#
# Vector 263 Occ=0.000000D+00 E= 3.938676D+00
# MO Center= -3.2D+00, -7.4D-01, -7.6D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 1.837399 8 C s 130 -1.163238 5 C s
# 72 -0.880549 3 C s 39 -0.839568 2 O s
# 344 -0.777586 14 H px 68 0.754830 3 C s
# 86 0.672563 3 C dyz 334 0.636340 13 H px
# 128 0.623692 5 C py 73 -0.588834 3 C px
#
# Vector 264 Occ=0.000000D+00 E= 3.956487D+00
# MO Center= 4.2D-01, -4.1D-01, 4.9D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.528660 5 C s 271 -4.038321 10 F s
# 39 3.659248 2 O s 97 -3.446777 4 O s
# 300 3.067536 11 O s 130 2.891351 5 C s
# 68 -2.380682 3 C s 71 2.176424 3 C pz
# 70 2.145080 3 C py 43 1.753852 2 O s
#
# Vector 265 Occ=0.000000D+00 E= 4.046733D+00
# MO Center= 7.1D-01, -4.8D-01, 4.6D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 -5.349252 10 F s 242 4.988416 9 F s
# 72 2.349000 3 C s 130 -2.353962 5 C s
# 216 1.722247 8 C pz 68 1.635287 3 C s
# 285 1.374050 10 F dxx 243 -1.323415 9 F px
# 259 -1.310307 9 F dyy 274 1.305324 10 F pz
#
# Vector 266 Occ=0.000000D+00 E= 4.053414D+00
# MO Center= 6.5D-01, -7.4D-01, 1.2D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 242 4.882366 9 F s 155 4.378405 6 F s
# 126 -3.059116 5 C s 214 -2.314507 8 C px
# 68 -1.880984 3 C s 271 -1.685395 10 F s
# 304 -1.269589 11 O s 259 -1.244228 9 F dyy
# 261 -1.214652 9 F dzz 128 1.202297 5 C py
#
# Vector 267 Occ=0.000000D+00 E= 4.060662D+00
# MO Center= -1.3D+00, -8.2D-01, -2.2D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.145584 3 C s 130 -3.729698 5 C s
# 126 -3.330350 5 C s 155 3.095751 6 F s
# 72 2.554229 3 C s 39 -2.378871 2 O s
# 97 2.272093 4 O s 184 -2.186982 7 F s
# 83 1.780706 3 C dxy 70 -1.509228 3 C py
#
# Vector 268 Occ=0.000000D+00 E= 4.101217D+00
# MO Center= -3.2D+00, -1.4D+00, -3.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.988958 5 C s 217 1.048780 8 C s
# 12 -0.990158 1 C py 155 -0.851468 6 F s
# 213 -0.792604 8 C s 72 -0.775631 3 C s
# 348 0.709327 14 H py 345 -0.677534 14 H py
# 326 0.634122 12 H pz 13 0.621894 1 C pz
#
# Vector 269 Occ=0.000000D+00 E= 4.113368D+00
# MO Center= -3.2D+00, -7.2D-01, -8.5D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.574154 5 C s 13 -1.167009 1 C pz
# 217 1.110965 8 C s 10 1.076946 1 C s
# 44 1.019961 2 O px 271 0.922884 10 F s
# 39 -0.894064 2 O s 336 -0.846927 13 H pz
# 339 0.841793 13 H pz 72 -0.810693 3 C s
#
# Vector 270 Occ=0.000000D+00 E= 4.134208D+00
# MO Center= 5.8D-01, 2.2D-02, -1.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 -5.667793 7 F s 155 5.322956 6 F s
# 242 -3.052879 9 F s 213 2.592684 8 C s
# 10 2.290212 1 C s 271 -2.193231 10 F s
# 128 1.850407 5 C py 126 1.691234 5 C s
# 72 1.645448 3 C s 186 1.642179 7 F py
#
# Vector 271 Occ=0.000000D+00 E= 4.145490D+00
# MO Center= 7.2D-01, 1.6D-01, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.117836 5 C s 217 -6.678540 8 C s
# 184 5.961980 7 F s 126 -5.022689 5 C s
# 72 -3.405545 3 C s 271 -2.899166 10 F s
# 242 -2.667524 9 F s 73 -2.253282 3 C px
# 213 2.199290 8 C s 68 1.951489 3 C s
#
# Vector 272 Occ=0.000000D+00 E= 4.184858D+00
# MO Center= -1.8D+00, -8.2D-01, -9.4D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 3.298182 7 F s 68 2.874594 3 C s
# 213 -2.624735 8 C s 10 2.416321 1 C s
# 39 -2.391941 2 O s 43 -2.196000 2 O s
# 271 1.921941 10 F s 128 -1.262424 5 C py
# 130 1.237146 5 C s 11 1.077630 1 C px
#
# Vector 273 Occ=0.000000D+00 E= 4.233091D+00
# MO Center= 1.5D+00, -4.6D-01, 4.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 271 5.073527 10 F s 242 4.363104 9 F s
# 126 -4.126029 5 C s 155 3.654445 6 F s
# 130 3.630036 5 C s 213 -3.536994 8 C s
# 184 2.443169 7 F s 68 1.821510 3 C s
# 352 -1.743630 15 H s 300 1.463168 11 O s
#
# Vector 274 Occ=0.000000D+00 E= 4.242400D+00
# MO Center= 1.2D-01, -4.7D-01, 5.1D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.274315 5 C s 126 -4.635382 5 C s
# 155 4.202859 6 F s 217 -4.155067 8 C s
# 184 3.462265 7 F s 72 -3.129594 3 C s
# 352 1.635753 15 H s 133 1.514230 5 C pz
# 73 -1.253316 3 C px 188 -1.247933 7 F s
#
# Vector 275 Occ=0.000000D+00 E= 4.266019D+00
# MO Center= 6.5D-01, 4.4D-02, 3.9D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.935738 3 C s 126 2.107080 5 C s
# 271 -2.098253 10 F s 130 -1.678687 5 C s
# 68 -1.606072 3 C s 275 1.512620 10 F s
# 217 -1.307766 8 C s 65 1.215891 3 C px
# 290 1.098590 10 F dzz 123 1.086671 5 C px
#
# Vector 276 Occ=0.000000D+00 E= 4.337589D+00
# MO Center= 3.2D-01, 6.3D-01, 5.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 9.266089 5 C s 72 -4.933068 3 C s
# 68 -3.834471 3 C s 184 3.136819 7 F s
# 213 2.438710 8 C s 217 -2.105933 8 C s
# 188 -1.922981 7 F s 133 1.654983 5 C pz
# 275 -1.505204 10 F s 123 1.492845 5 C px
#
# Vector 277 Occ=0.000000D+00 E= 4.373975D+00
# MO Center= 6.4D-01, 1.5D-01, -1.0D+00, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.714915 5 C s 155 4.427227 6 F s
# 72 -4.188524 3 C s 217 -3.918035 8 C s
# 68 -3.615804 3 C s 159 -3.324458 6 F s
# 126 2.466266 5 C s 184 -1.908797 7 F s
# 174 -1.845203 6 F dzz 132 -1.666417 5 C py
#
# Vector 278 Occ=0.000000D+00 E= 4.406639D+00
# MO Center= 9.2D-01, 3.1D-01, 1.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.987583 5 C s 217 -6.417100 8 C s
# 126 4.419171 5 C s 213 -3.619090 8 C s
# 72 -2.940221 3 C s 184 2.696557 7 F s
# 188 -2.142563 7 F s 155 -2.048007 6 F s
# 133 1.940679 5 C pz 73 -1.790203 3 C px
#
# Vector 279 Occ=0.000000D+00 E= 4.490164D+00
# MO Center= -2.9D+00, -9.6D-01, -3.8D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.431707 1 C s 6 -2.764082 1 C s
# 97 2.717400 4 O s 130 -2.593125 5 C s
# 72 2.438460 3 C s 29 -2.028363 1 C dzz
# 14 -1.971481 1 C s 27 -1.934284 1 C dyy
# 43 -1.688798 2 O s 44 1.471314 2 O px
#
# Vector 280 Occ=0.000000D+00 E= 5.006201D+00
# MO Center= -1.6D+00, -4.9D-01, -4.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 1.091844 2 O pz 126 0.903209 5 C s
# 42 -0.881519 2 O pz 37 -0.876192 2 O py
# 34 -0.859827 2 O pz 33 0.693843 2 O py
# 333 -0.637059 13 H s 343 0.617469 14 H s
# 41 0.557164 2 O py 46 0.546799 2 O pz
#
# Vector 281 Occ=0.000000D+00 E= 5.026037D+00
# MO Center= -3.2D+00, -7.4D-01, -6.2D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.068375 1 C pz 346 0.875781 14 H pz
# 341 -0.861667 14 H s 331 0.846840 13 H s
# 8 -0.834718 1 C py 19 0.749681 1 C dxy
# 23 0.722226 1 C dzz 335 -0.689469 13 H py
# 342 0.551075 14 H s 332 -0.541701 13 H s
#
# Vector 282 Occ=0.000000D+00 E= 5.048979D+00
# MO Center= -1.8D+00, 5.8D-01, 4.2D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.005146 5 C s 217 -1.449503 8 C s
# 96 1.044843 4 O pz 131 1.007654 5 C px
# 155 -0.980306 6 F s 95 -0.894384 4 O py
# 92 -0.826863 4 O pz 75 -0.788046 3 C pz
# 74 0.777150 3 C py 91 0.705361 4 O py
#
# Vector 283 Occ=0.000000D+00 E= 5.073488D+00
# MO Center= -3.1D+00, -1.2D+00, -4.4D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.037805 5 C s 72 -3.617658 3 C s
# 73 -2.160820 3 C px 321 1.281728 12 H s
# 8 1.175645 1 C py 22 -1.127959 1 C dyz
# 9 1.066994 1 C pz 131 -0.952733 5 C px
# 325 0.823150 12 H py 19 -0.770256 1 C dxy
#
# Vector 284 Occ=0.000000D+00 E= 5.100139D+00
# MO Center= 9.5D-01, -1.5D+00, 4.9D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.316952 3 C s 130 -2.681930 5 C s
# 73 1.481190 3 C px 214 1.404268 8 C px
# 299 -1.306708 11 O pz 131 1.275887 5 C px
# 216 -1.250473 8 C pz 97 -1.241873 4 O s
# 217 -1.189010 8 C s 126 1.084024 5 C s
#
# Vector 285 Occ=0.000000D+00 E= 5.295746D+00
# MO Center= -1.7D+00, 7.9D-01, 5.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.978541 3 C s 130 -5.891967 5 C s
# 73 3.712295 3 C px 39 -2.219988 2 O s
# 69 -2.199941 3 C px 131 1.894343 5 C px
# 126 1.733712 5 C s 14 1.663224 1 C s
# 217 -1.527514 8 C s 94 -1.419711 4 O px
#
# Vector 286 Occ=0.000000D+00 E= 5.446009D+00
# MO Center= -1.8D+00, -6.5D-01, -5.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.158958 3 C s 43 -2.235708 2 O s
# 130 1.630718 5 C s 10 1.568648 1 C s
# 36 -1.256590 2 O px 128 1.178166 5 C py
# 72 1.167443 3 C s 101 -1.143394 4 O s
# 217 -1.020384 8 C s 38 0.960896 2 O pz
#
# Vector 287 Occ=0.000000D+00 E= 5.582302D+00
# MO Center= 1.1D+00, -1.3D+00, 5.5D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 6.478496 8 C s 126 -2.153637 5 C s
# 209 -1.751089 8 C s 72 -1.629023 3 C s
# 230 -1.389285 8 C dyy 128 1.382271 5 C py
# 246 -1.289022 9 F s 275 -1.273752 10 F s
# 297 1.267915 11 O px 211 1.238070 8 C py
#
# Vector 288 Occ=0.000000D+00 E= 5.797654D+00
# MO Center= -1.5D+00, -2.8D-01, -3.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.441967 3 C s 130 2.527364 5 C s
# 64 -2.084195 3 C s 72 -2.089635 3 C s
# 213 -2.038167 8 C s 85 -1.295100 3 C dyy
# 37 1.218141 2 O py 36 1.105056 2 O px
# 86 -1.099406 3 C dyz 87 -0.983286 3 C dzz
#
# Vector 289 Occ=0.000000D+00 E= 6.017080D+00
# MO Center= 1.2D+00, -1.4D+00, 5.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 1.645355 8 C s 298 1.458746 11 O py
# 130 -1.161918 5 C s 213 1.040247 8 C s
# 351 0.978024 15 H s 209 -0.968469 8 C s
# 297 -0.956033 11 O px 299 -0.911269 11 O pz
# 315 0.912384 11 O dxy 294 -0.886335 11 O py
#
# Vector 290 Occ=0.000000D+00 E= 6.229702D+00
# MO Center= -1.4D+00, 6.2D-01, 3.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.821844 3 C py 64 1.777088 3 C s
# 67 1.778964 3 C pz 96 1.419668 4 O pz
# 95 1.339980 4 O py 84 -1.205298 3 C dxz
# 83 -1.185207 3 C dxy 115 -1.130108 4 O dyz
# 68 -0.999552 3 C s 87 0.987531 3 C dzz
#
# Vector 291 Occ=0.000000D+00 E= 6.321157D+00
# MO Center= 1.9D+00, 2.1D-01, 4.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -4.328253 5 C s 72 3.938694 3 C s
# 131 1.240082 5 C px 240 -1.165105 9 F py
# 68 1.127151 3 C s 10 0.994935 1 C s
# 43 -0.965476 2 O s 236 0.936635 9 F py
# 73 0.930240 3 C px 244 0.822139 9 F py
#
# Vector 292 Occ=0.000000D+00 E= 6.332834D+00
# MO Center= 1.4D+00, 8.3D-01, 2.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.365740 5 C s 73 -0.877833 3 C px
# 241 -0.872265 9 F pz 183 0.780207 7 F pz
# 14 -0.733691 1 C s 74 -0.709924 3 C py
# 237 0.697847 9 F pz 181 -0.641128 7 F px
# 268 0.639486 10 F px 179 -0.625876 7 F pz
#
# Vector 293 Occ=0.000000D+00 E= 6.356811D+00
# MO Center= 1.2D+00, 2.9D-01, 1.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.434391 3 C s 217 -1.681235 8 C s
# 304 1.132671 11 O s 214 1.117777 8 C px
# 131 1.077464 5 C px 128 -1.005350 5 C py
# 215 0.916097 8 C py 68 0.844696 3 C s
# 300 0.798205 11 O s 268 0.786282 10 F px
#
# Vector 294 Occ=0.000000D+00 E= 6.394165D+00
# MO Center= 1.1D+00, 1.2D+00, -1.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 2.702696 5 C s 126 1.701587 5 C s
# 159 -1.398752 6 F s 72 -1.233686 3 C s
# 183 -1.224001 7 F pz 129 -1.188666 5 C pz
# 68 -1.151548 3 C s 217 -0.982977 8 C s
# 179 0.961764 7 F pz 187 0.921487 7 F pz
#
# Vector 295 Occ=0.000000D+00 E= 6.399879D+00
# MO Center= 6.8D-01, 3.8D-01, -7.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -3.371529 5 C s 72 3.128159 3 C s
# 73 1.688376 3 C px 131 1.552134 5 C px
# 14 1.183055 1 C s 152 -1.161539 6 F px
# 217 -1.044864 8 C s 74 0.977128 3 C py
# 148 0.913382 6 F px 159 0.862949 6 F s
#
# Vector 296 Occ=0.000000D+00 E= 6.406003D+00
# MO Center= 9.0D-01, 5.4D-02, -7.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 128 1.437897 5 C py 153 1.275174 6 F py
# 188 -1.108900 7 F s 149 -0.997013 6 F py
# 157 -0.957669 6 F py 275 -0.892770 10 F s
# 43 -0.813163 2 O s 214 0.755216 8 C px
# 184 -0.733225 7 F s 268 0.702132 10 F px
#
# Vector 297 Occ=0.000000D+00 E= 6.438916D+00
# MO Center= 1.2D+00, 6.4D-01, 6.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 159 0.966665 6 F s 131 0.943606 5 C px
# 268 -0.912990 10 F px 129 0.827593 5 C pz
# 214 -0.827387 8 C px 69 -0.810767 3 C px
# 130 0.805608 5 C s 217 -0.805779 8 C s
# 97 -0.774520 4 O s 219 -0.745930 8 C py
#
# Vector 298 Occ=0.000000D+00 E= 6.477015D+00
# MO Center= 1.2D+00, 5.5D-01, -3.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.608188 8 C s 127 1.132714 5 C px
# 246 -1.024250 9 F s 68 0.945337 3 C s
# 215 0.948297 8 C py 152 0.927668 6 F px
# 184 -0.926309 7 F s 128 0.881943 5 C py
# 181 0.825688 7 F px 131 -0.811541 5 C px
#
# Vector 299 Occ=0.000000D+00 E= 6.582119D+00
# MO Center= 5.7D-01, 7.2D-01, -7.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.589401 5 C s 72 -5.211250 3 C s
# 126 5.233028 5 C s 68 -2.998217 3 C s
# 213 1.850513 8 C s 73 -1.760351 3 C px
# 159 -1.499133 6 F s 122 -1.426049 5 C s
# 69 -1.398436 3 C px 131 -1.325281 5 C px
#
# Vector 300 Occ=0.000000D+00 E= 6.611592D+00
# MO Center= 1.7D+00, 5.8D-02, 6.5D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 217 -3.326712 8 C s 213 -3.297611 8 C s
# 130 3.246950 5 C s 239 1.093926 9 F px
# 270 0.953753 10 F pz 246 0.914408 9 F s
# 275 0.835865 10 F s 235 -0.818778 9 F px
# 242 0.814160 9 F s 243 -0.772572 9 F px
#
# Vector 301 Occ=0.000000D+00 E= 6.709163D+00
# MO Center= 1.3D+00, -4.7D-02, 8.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.367154 3 C s 270 1.082776 10 F pz
# 126 -1.040628 5 C s 43 -0.910088 2 O s
# 239 -0.913621 9 F px 266 -0.802835 10 F pz
# 39 -0.752281 2 O s 216 -0.702754 8 C pz
# 10 0.698277 1 C s 235 0.685634 9 F px
#
# Vector 302 Occ=0.000000D+00 E= 6.744424D+00
# MO Center= -1.2D+00, 5.4D-01, 2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.656819 8 C s 126 -1.201172 5 C s
# 107 -0.898036 4 O dxz 108 0.602670 4 O dyy
# 130 -0.519915 5 C s 109 -0.508322 4 O dyz
# 52 -0.466586 2 O dzz 113 0.466708 4 O dxz
# 300 -0.468166 11 O s 182 -0.435685 7 F py
#
# Vector 303 Occ=0.000000D+00 E= 6.783641D+00
# MO Center= -3.9D-02, 8.4D-01, -3.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 182 0.980659 7 F py 126 -0.873389 5 C s
# 154 0.854166 6 F pz 106 0.766859 4 O dxy
# 107 -0.734677 4 O dxz 178 -0.714208 7 F py
# 150 -0.634835 6 F pz 188 0.585208 7 F s
# 186 -0.560825 7 F py 132 -0.557543 5 C py
#
# Vector 304 Occ=0.000000D+00 E= 6.872081D+00
# MO Center= -1.4D+00, 6.7D-01, 5.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.097285 1 C s 126 1.433574 5 C s
# 43 -1.345408 2 O s 106 1.212593 4 O dxy
# 39 -0.971867 2 O s 109 0.879613 4 O dyz
# 70 -0.829607 3 C py 112 -0.800824 4 O dxy
# 184 -0.726835 7 F s 83 0.646259 3 C dxy
#
# Vector 305 Occ=0.000000D+00 E= 6.914150D+00
# MO Center= -1.1D+00, -2.7D-01, 9.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.453202 5 C s 213 -1.170272 8 C s
# 49 0.848106 2 O dxz 39 -0.799305 2 O s
# 130 0.799824 5 C s 70 -0.693935 3 C py
# 48 -0.680264 2 O dxy 110 -0.654158 4 O dzz
# 68 0.619501 3 C s 55 -0.557839 2 O dxz
#
# Vector 306 Occ=0.000000D+00 E= 6.962659D+00
# MO Center= 1.8D-01, -9.4D-01, 1.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.542722 5 C s 155 -1.216761 6 F s
# 128 -1.209365 5 C py 213 -1.128891 8 C s
# 217 -1.112568 8 C s 68 -1.083815 3 C s
# 39 0.963268 2 O s 71 0.875945 3 C pz
# 72 0.773608 3 C s 309 0.716904 11 O dxy
#
# Vector 307 Occ=0.000000D+00 E= 6.981756D+00
# MO Center= -1.5D+00, -3.8D-01, -3.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 0.943298 8 C s 52 0.828805 2 O dzz
# 48 0.728198 2 O dxy 50 -0.689002 2 O dyy
# 58 -0.609165 2 O dzz 54 -0.492906 2 O dxy
# 56 0.465708 2 O dyy 84 -0.445306 3 C dxz
# 108 0.430461 4 O dyy 41 0.402219 2 O py
#
# Vector 308 Occ=0.000000D+00 E= 7.039913D+00
# MO Center= -1.4D+00, -1.8D-01, -1.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.651936 2 O s 68 -1.307352 3 C s
# 213 1.243502 8 C s 83 -1.150875 3 C dxy
# 51 -1.134387 2 O dyz 43 0.989224 2 O s
# 49 0.981381 2 O dxz 42 0.878400 2 O pz
# 57 0.870536 2 O dyz 55 -0.710833 2 O dxz
#
# Vector 309 Occ=0.000000D+00 E= 7.071660D+00
# MO Center= 5.5D-01, -1.2D+00, 3.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 312 1.266428 11 O dyz 39 1.255774 2 O s
# 318 -0.978720 11 O dyz 214 -0.955172 8 C px
# 68 -0.929704 3 C s 216 0.903720 8 C pz
# 126 -0.875761 5 C s 213 0.824732 8 C s
# 309 -0.826757 11 O dxy 275 -0.700581 10 F s
#
# Vector 310 Occ=0.000000D+00 E= 7.083550D+00
# MO Center= 7.7D-01, -1.3D+00, 3.9D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 2.769905 11 O s 126 1.669987 5 C s
# 213 1.426797 8 C s 310 -1.399678 11 O dxz
# 351 -1.396086 15 H s 301 1.112928 11 O px
# 316 1.037100 11 O dxz 230 -1.023324 8 C dyy
# 209 -0.935516 8 C s 303 0.824996 11 O pz
#
# Vector 311 Occ=0.000000D+00 E= 7.128459D+00
# MO Center= -1.1D+00, -3.8D-02, 2.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 -0.876245 11 O s 72 0.811297 3 C s
# 213 -0.803349 8 C s 126 -0.786100 5 C s
# 85 -0.749683 3 C dyy 39 0.734773 2 O s
# 217 -0.720974 8 C s 301 -0.691238 11 O px
# 106 -0.671302 4 O dxy 110 -0.652168 4 O dzz
#
# Vector 312 Occ=0.000000D+00 E= 7.236515D+00
# MO Center= -1.0D+00, 2.7D-01, 5.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.293233 4 O s 126 -2.670796 5 C s
# 68 2.063614 3 C s 300 1.948714 11 O s
# 43 -1.818948 2 O s 70 -1.750728 3 C py
# 71 -1.657235 3 C pz 85 -1.430677 3 C dyy
# 72 1.410427 3 C s 98 1.220594 4 O px
#
# Vector 313 Occ=0.000000D+00 E= 7.272690D+00
# MO Center= 2.9D-01, -9.2D-01, 4.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 4.365468 11 O s 130 3.329073 5 C s
# 97 -2.363576 4 O s 126 -2.262458 5 C s
# 215 1.838654 8 C py 302 1.702286 11 O py
# 217 -1.679519 8 C s 72 -1.621072 3 C s
# 39 1.292148 2 O s 70 1.263820 3 C py
#
# Vector 314 Occ=0.000000D+00 E= 7.312696D+00
# MO Center= -1.5D+00, 3.8D-01, 2.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.329888 4 O s 39 2.850361 2 O s
# 82 -2.390854 3 C dxx 99 -1.707613 4 O py
# 64 -1.659685 3 C s 87 -1.607584 3 C dzz
# 84 1.488209 3 C dxz 115 1.492219 4 O dyz
# 14 -1.435705 1 C s 126 -1.382999 5 C s
#
# Vector 315 Occ=0.000000D+00 E= 7.432445D+00
# MO Center= -1.7D+00, -4.7D-01, -4.4D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.739794 3 C s 39 2.020128 2 O s
# 86 -1.814427 3 C dyz 126 -1.772294 5 C s
# 54 1.638286 2 O dxy 213 1.550203 8 C s
# 40 1.527079 2 O px 85 -1.467214 3 C dyy
# 48 -1.448249 2 O dxy 217 -1.380552 8 C s
#
# Vector 316 Occ=0.000000D+00 E= 7.444540D+00
# MO Center= 7.4D-01, -1.5D+00, 3.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 351 1.989441 15 H s 302 1.549442 11 O py
# 217 -1.496679 8 C s 72 1.291143 3 C s
# 315 1.260407 11 O dxy 309 -1.202189 11 O dxy
# 304 1.117318 11 O s 310 0.998308 11 O dxz
# 316 -0.983457 11 O dxz 300 -0.881085 11 O s
#
# Vector 317 Occ=0.000000D+00 E= 7.494191D+00
# MO Center= -1.4D+00, -7.8D-01, -5.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.684797 5 C s 130 -1.680638 5 C s
# 6 1.376890 1 C s 217 1.355793 8 C s
# 83 -1.219781 3 C dxy 97 -1.142234 4 O s
# 40 1.135905 2 O px 53 -1.075618 2 O dxx
# 41 1.066585 2 O py 70 1.022490 3 C py
#
# Vector 318 Occ=0.000000D+00 E= 8.689689D+00
# MO Center= 1.2D+00, -1.4D-01, 3.7D-01, r^2= 9.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 12.361986 8 C s 126 -5.730700 5 C s
# 209 4.349527 8 C s 230 -3.306162 8 C dyy
# 227 -3.209511 8 C dxx 232 -3.213090 8 C dzz
# 224 -2.921263 8 C dyy 221 -2.882000 8 C dxx
# 226 -2.884229 8 C dzz 130 1.739767 5 C s
#
# Vector 319 Occ=0.000000D+00 E= 8.736249D+00
# MO Center= 4.2D-01, 4.2D-01, -3.4D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 12.105772 5 C s 122 4.460207 5 C s
# 68 -4.312962 3 C s 143 -3.247687 5 C dyy
# 145 -3.180975 5 C dzz 140 -3.157111 5 C dxx
# 134 -2.905220 5 C dxx 137 -2.899903 5 C dyy
# 139 -2.910460 5 C dzz 213 2.781251 8 C s
#
# Vector 320 Occ=0.000000D+00 E= 8.798972D+00
# MO Center= -3.0D+00, -9.9D-01, -3.4D-01, r^2= 8.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.905085 1 C s 6 5.525449 1 C s
# 18 -3.184566 1 C dxx 21 -3.173226 1 C dyy
# 23 -3.177240 1 C dzz 27 -3.125531 1 C dyy
# 29 -3.119803 1 C dzz 24 -2.965567 1 C dxx
# 43 -2.165507 2 O s 2 -1.798727 1 C s
#
# Vector 321 Occ=0.000000D+00 E= 8.814570D+00
# MO Center= -1.0D+00, 3.2D-01, -5.1D-03, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.943713 3 C s 64 5.193285 3 C s
# 87 -2.987702 3 C dzz 76 -2.969020 3 C dxx
# 79 -2.974797 3 C dyy 81 -2.975481 3 C dzz
# 85 -2.951353 3 C dyy 82 -2.864222 3 C dxx
# 43 -1.679321 2 O s 60 -1.675166 3 C s
#
# Vector 322 Occ=0.000000D+00 E= 9.018282D+00
# MO Center= 1.9D+00, 1.5D-01, 7.7D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.865975 10 F dxy 254 -0.774257 9 F dyz
# 68 -0.681694 3 C s 126 -0.617418 5 C s
# 283 -0.566408 10 F dyz 255 0.540759 9 F dzz
# 253 -0.500473 9 F dyy 155 -0.441386 6 F s
# 279 -0.430147 10 F dxx 286 -0.414679 10 F dxy
#
# Vector 323 Occ=0.000000D+00 E= 9.024697D+00
# MO Center= 7.0D-01, 8.9D-01, -9.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 1.271073 6 F dxy 194 1.238196 7 F dxz
# 72 0.656826 3 C s 215 0.628654 8 C py
# 170 -0.618057 6 F dxy 200 -0.600433 7 F dxz
# 300 0.596458 11 O s 130 -0.479926 5 C s
# 271 -0.468331 10 F s 217 -0.396303 8 C s
#
# Vector 324 Occ=0.000000D+00 E= 9.053892D+00
# MO Center= 1.4D+00, 5.4D-01, 3.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 254 0.968690 9 F dyz 280 -0.796958 10 F dxy
# 68 -0.688498 3 C s 64 -0.542128 3 C s
# 197 -0.486229 7 F dzz 192 0.479645 7 F dxx
# 260 -0.480895 9 F dyz 72 -0.472341 3 C s
# 286 0.398491 10 F dxy 129 0.393301 5 C pz
#
# Vector 325 Occ=0.000000D+00 E= 9.085579D+00
# MO Center= 8.7D-01, 4.3D-01, -5.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 0.804217 3 C s 64 0.665159 3 C s
# 163 -0.660042 6 F dxx 166 0.635114 6 F dyy
# 39 0.588661 2 O s 97 -0.520960 4 O s
# 254 -0.499469 9 F dyz 70 0.486365 3 C py
# 279 0.427058 10 F dxx 215 0.421245 8 C py
#
# Vector 326 Occ=0.000000D+00 E= 9.136536D+00
# MO Center= 9.7D-01, 1.0D+00, -4.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.890131 8 C s 130 1.405416 5 C s
# 194 0.873105 7 F dxz 209 -0.629531 8 C s
# 72 -0.597035 3 C s 197 -0.561849 7 F dzz
# 275 -0.533364 10 F s 192 0.525772 7 F dxx
# 254 -0.514107 9 F dyz 200 -0.465455 7 F dxz
#
# Vector 327 Occ=0.000000D+00 E= 9.140554D+00
# MO Center= 1.4D+00, 3.8D-01, -2.3D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.903520 5 C s 122 -0.929098 5 C s
# 254 -0.910006 9 F dyz 280 -0.880009 10 F dxy
# 213 -0.756555 8 C s 196 0.748756 7 F dyz
# 167 -0.623832 6 F dyz 251 -0.604191 9 F dxy
# 209 0.568399 8 C s 165 -0.534187 6 F dxz
#
# Vector 328 Occ=0.000000D+00 E= 9.152759D+00
# MO Center= 1.6D+00, 1.5D-01, 5.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.697720 5 C s 130 0.939772 5 C s
# 188 -0.767028 7 F s 217 -0.713869 8 C s
# 280 -0.666496 10 F dxy 281 0.660789 10 F dxz
# 122 -0.651945 5 C s 164 -0.636467 6 F dxy
# 253 -0.607181 9 F dyy 68 0.555421 3 C s
#
# Vector 329 Occ=0.000000D+00 E= 9.169850D+00
# MO Center= 6.4D-01, 7.8D-01, -9.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.045652 8 C s 64 0.984760 3 C s
# 194 0.951547 7 F dxz 72 0.933615 3 C s
# 10 -0.914018 1 C s 167 -0.892638 6 F dyz
# 217 -0.850964 8 C s 209 -0.835483 8 C s
# 164 -0.825297 6 F dxy 126 0.811319 5 C s
#
# Vector 330 Occ=0.000000D+00 E= 9.179203D+00
# MO Center= 1.4D+00, 4.5D-01, 3.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 280 0.882175 10 F dxy 196 0.807236 7 F dyz
# 126 -0.736688 5 C s 281 0.709921 10 F dxz
# 252 -0.600022 9 F dxz 254 0.600208 9 F dyz
# 129 -0.564847 5 C pz 213 -0.553657 8 C s
# 128 -0.493643 5 C py 286 -0.481832 10 F dxy
#
# Vector 331 Occ=0.000000D+00 E= 9.207155D+00
# MO Center= 1.4D+00, 4.5D-01, 2.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.088981 5 C s 68 1.030928 3 C s
# 281 -0.937910 10 F dxz 252 0.907905 9 F dxz
# 130 0.871585 5 C s 196 0.719538 7 F dyz
# 128 -0.639833 5 C py 64 -0.579572 3 C s
# 129 -0.556226 5 C pz 184 0.555657 7 F s
#
# Vector 332 Occ=0.000000D+00 E= 9.322339D+00
# MO Center= 9.8D-01, 4.1D-01, -2.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 1.046096 6 F dxz 68 0.769622 3 C s
# 127 0.674003 5 C px 283 0.663219 10 F dyz
# 171 -0.649718 6 F dxz 193 -0.564826 7 F dxy
# 215 -0.531051 8 C py 164 0.498105 6 F dxy
# 194 -0.492525 7 F dxz 254 -0.457561 9 F dyz
#
# Vector 333 Occ=0.000000D+00 E= 9.404871D+00
# MO Center= 1.5D+00, 6.1D-01, 9.6D-04, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.406066 5 C s 213 1.138594 8 C s
# 193 -1.042739 7 F dxy 251 -0.978863 9 F dxy
# 122 -0.734042 5 C s 199 0.675242 7 F dxy
# 257 0.635935 9 F dxy 283 -0.594698 10 F dyz
# 165 0.579696 6 F dxz 300 -0.580257 11 O s
#
# Vector 334 Occ=0.000000D+00 E= 9.413097D+00
# MO Center= 1.5D+00, 6.4D-01, 7.5D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -1.253893 5 C s 72 1.175770 3 C s
# 251 1.118072 9 F dxy 193 -1.080829 7 F dxy
# 231 0.863590 8 C dyz 141 0.819947 5 C dxy
# 97 0.781773 4 O s 257 -0.761639 9 F dxy
# 199 0.743413 7 F dxy 228 -0.739334 8 C dxy
#
# Vector 335 Occ=0.000000D+00 E= 9.514837D+00
# MO Center= 1.1D+00, 3.7D-01, 1.2D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.272776 3 C s 142 -1.152908 5 C dxz
# 97 -1.124726 4 O s 141 -1.108299 5 C dxy
# 165 1.101161 6 F dxz 39 1.061694 2 O s
# 83 -1.016011 3 C dxy 130 -0.907758 5 C s
# 126 0.862369 5 C s 171 -0.825478 6 F dxz
#
# Vector 336 Occ=0.000000D+00 E= 9.567722D+00
# MO Center= 7.6D-01, 8.5D-01, -7.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 1.765504 8 C s 126 -1.312069 5 C s
# 196 -1.258425 7 F dyz 144 1.187431 5 C dyz
# 202 0.946029 7 F dyz 167 -0.751709 6 F dyz
# 72 0.606722 3 C s 232 -0.582069 8 C dzz
# 140 0.568519 5 C dxx 173 0.569395 6 F dyz
#
# Vector 337 Occ=0.000000D+00 E= 9.615405D+00
# MO Center= 1.5D+00, 2.5D-01, 4.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.443117 5 C s 281 1.158431 10 F dxz
# 229 -1.009021 8 C dxz 228 -0.984707 8 C dxy
# 287 -0.895061 10 F dxz 141 -0.744143 5 C dxy
# 300 -0.678571 11 O s 122 -0.659313 5 C s
# 251 0.659580 9 F dxy 145 -0.619095 5 C dzz
#
# Vector 338 Occ=0.000000D+00 E= 9.774703D+00
# MO Center= 8.8D-01, 2.5D-01, -1.3D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 -2.572248 8 C s 126 2.349620 5 C s
# 130 -2.224114 5 C s 155 2.199345 6 F s
# 271 -2.037663 10 F s 129 1.563135 5 C pz
# 145 -1.231564 5 C dzz 216 1.224668 8 C pz
# 158 1.193778 6 F pz 232 1.164301 8 C dzz
#
# Vector 339 Occ=0.000000D+00 E= 9.811509D+00
# MO Center= 1.6D+00, 6.8D-01, -2.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.672508 5 C s 242 2.418841 9 F s
# 184 2.288701 7 F s 143 -1.505840 5 C dyy
# 243 -1.223988 9 F px 227 -1.211139 8 C dxx
# 186 -1.201559 7 F py 128 -1.185969 5 C py
# 68 -1.111447 3 C s 145 -1.090881 5 C dzz
#
# Vector 340 Occ=0.000000D+00 E= 9.819831D+00
# MO Center= 1.6D+00, 5.1D-01, -6.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.939051 5 C s 213 -2.873728 8 C s
# 242 -2.103280 9 F s 184 1.702078 7 F s
# 214 1.655236 8 C px 130 -1.508137 5 C s
# 72 1.459866 3 C s 143 -1.329926 5 C dyy
# 271 1.287055 10 F s 227 1.187335 8 C dxx
#
# Vector 341 Occ=0.000000D+00 E= 9.824827D+00
# MO Center= 9.2D-01, 6.5D-01, 9.5D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 213 2.523020 8 C s 155 2.101794 6 F s
# 184 -1.978697 7 F s 271 1.843961 10 F s
# 128 1.719365 5 C py 126 -1.368263 5 C s
# 232 -1.064171 8 C dzz 186 0.991072 7 F py
# 216 -0.989538 8 C pz 158 0.970781 6 F pz
#
# Vector 342 Occ=0.000000D+00 E= 1.773285D+01
# MO Center= -1.4D+00, -2.9D-02, 1.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 5.203503 4 O s 35 5.000056 2 O s
# 39 4.353093 2 O s 97 4.248033 4 O s
# 217 -3.289134 8 C s 72 3.171249 3 C s
# 130 2.703327 5 C s 296 2.614778 11 O s
# 105 -2.241735 4 O dxx 108 -2.244422 4 O dyy
#
# Vector 343 Occ=0.000000D+00 E= 1.781242D+01
# MO Center= 6.5D-01, -1.4D+00, 3.6D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 296 7.065521 11 O s 300 6.365355 11 O s
# 217 3.813846 8 C s 308 -3.082472 11 O dxx
# 311 -3.097073 11 O dyy 313 -3.087755 11 O dzz
# 304 -2.980192 11 O s 35 -2.721118 2 O s
# 314 -2.644298 11 O dxx 319 -2.638723 11 O dzz
#
# Vector 344 Occ=0.000000D+00 E= 1.790233D+01
# MO Center= -1.6D+00, 1.7D-01, 1.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.555178 4 O s 39 -5.547337 2 O s
# 93 5.369036 4 O s 35 -4.978234 2 O s
# 105 -2.417978 4 O dxx 108 -2.417552 4 O dyy
# 110 -2.418127 4 O dzz 50 2.244321 2 O dyy
# 52 2.241350 2 O dzz 47 2.214912 2 O dxx
#
# Vector 345 Occ=0.000000D+00 E= 2.297568D+01
# MO Center= 1.9D+00, 9.4D-02, 5.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 6.259818 9 F s 267 -5.146373 10 F s
# 242 4.449349 9 F s 271 -3.580966 10 F s
# 250 -2.516060 9 F dxx 253 -2.505559 9 F dyy
# 255 -2.516694 9 F dzz 72 2.187009 3 C s
# 151 2.145957 6 F s 259 -2.110906 9 F dyy
#
# Vector 346 Occ=0.000000D+00 E= 2.317423D+01
# MO Center= 9.9D-01, 9.1D-01, -5.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 180 5.694953 7 F s 184 4.950587 7 F s
# 151 -4.334246 6 F s 155 -3.557581 6 F s
# 238 3.452739 9 F s 242 2.667156 9 F s
# 195 -2.358074 7 F dyy 192 -2.338661 7 F dxx
# 197 -2.341186 7 F dzz 267 2.237541 10 F s
#
# Vector 347 Occ=0.000000D+00 E= 2.324438D+01
# MO Center= 1.4D+00, 3.6D-01, 7.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 267 6.168589 10 F s 271 4.825779 10 F s
# 130 -4.620541 5 C s 217 4.136744 8 C s
# 238 4.074098 9 F s 242 3.160153 9 F s
# 180 -2.773790 7 F s 151 2.668448 6 F s
# 155 2.520499 6 F s 279 -2.499217 10 F dxx
#
# Vector 348 Occ=0.000000D+00 E= 2.334793D+01
# MO Center= 6.5D-01, 7.8D-01, -1.1D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 13.775600 5 C s 151 6.162646 6 F s
# 72 -5.629122 3 C s 217 -5.409385 8 C s
# 180 5.328023 7 F s 155 5.061748 6 F s
# 184 4.273091 7 F s 126 -3.337120 5 C s
# 163 -2.519265 6 F dxx 166 -2.511615 6 F dyy
#
# Vector 349 Occ=0.000000D+00 E= 3.527045D+01
# MO Center= -3.0D+00, -9.8D-01, -3.4D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.150721 1 C s 6 4.893962 1 C s
# 2 -4.467005 1 C s 27 -3.280552 1 C dyy
# 29 -3.222533 1 C dzz 24 -3.123442 1 C dxx
# 18 -2.729509 1 C dxx 21 -2.732207 1 C dyy
# 23 -2.738006 1 C dzz 1 2.505665 1 C s
#
# Vector 350 Occ=0.000000D+00 E= 3.558363D+01
# MO Center= 1.0D-01, 1.8D-01, -2.8D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.929005 5 C s 213 6.593705 8 C s
# 68 4.947019 3 C s 64 3.334555 3 C s
# 118 -2.774695 5 C s 122 2.778660 5 C s
# 209 2.748566 8 C s 60 -2.585132 3 C s
# 205 -2.564662 8 C s 140 -2.305180 5 C dxx
#
# Vector 351 Occ=0.000000D+00 E= 3.601525D+01
# MO Center= -5.0D-01, 1.9D-01, 3.0D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.868525 3 C s 213 -7.105916 8 C s
# 126 -4.121141 5 C s 60 -3.798633 3 C s
# 64 3.782242 3 C s 82 -3.184534 3 C dxx
# 87 -3.022943 3 C dzz 85 -2.972002 3 C dyy
# 43 -2.521459 2 O s 81 -2.352966 3 C dzz
#
# Vector 352 Occ=0.000000D+00 E= 3.636182D+01
# MO Center= 7.6D-01, 1.3D-01, -1.5D-03, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 11.900353 5 C s 213 -11.427262 8 C s
# 118 -3.370269 5 C s 205 3.205069 8 C s
# 140 -3.122444 5 C dxx 143 -3.133568 5 C dyy
# 145 -3.088100 5 C dzz 227 2.949847 8 C dxx
# 232 2.936045 8 C dzz 230 2.899471 8 C dyy
#
# Vector 353 Occ=0.000000D+00 E= 6.748192D+01
# MO Center= -1.2D+00, 2.7D-01, 4.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.580057 4 O s 93 4.289275 4 O s
# 89 -3.550359 4 O s 72 2.972675 3 C s
# 130 2.913367 5 C s 217 -2.903398 8 C s
# 300 2.593681 11 O s 101 -2.470637 4 O s
# 39 2.352193 2 O s 296 2.342322 11 O s
#
# Vector 354 Occ=0.000000D+00 E= 6.785111D+01
# MO Center= 4.0D-01, -1.3D+00, 3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 300 6.213101 11 O s 217 4.814071 8 C s
# 296 4.640641 11 O s 292 -3.869819 11 O s
# 304 -3.116629 11 O s 72 -2.907279 3 C s
# 97 -2.506110 4 O s 291 2.396743 11 O s
# 314 -2.333739 11 O dxx 319 -2.325275 11 O dzz
#
# Vector 355 Occ=0.000000D+00 E= 6.813147D+01
# MO Center= -1.6D+00, -3.2D-01, -2.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.841276 2 O s 97 -5.330628 4 O s
# 35 4.352436 2 O s 31 -3.708055 2 O s
# 93 -2.526732 4 O s 53 -2.380636 2 O dxx
# 30 2.288760 2 O s 56 -2.262689 2 O dyy
# 58 -2.273488 2 O dzz 89 2.249934 4 O s
#
# Vector 356 Occ=0.000000D+00 E= 8.509306D+01
# MO Center= 1.9D+00, 9.7D-02, 6.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 238 3.831524 9 F s 242 3.828752 9 F s
# 267 -3.215109 10 F s 271 -3.147769 10 F s
# 234 -3.127328 9 F s 263 2.618687 10 F s
# 72 2.135849 3 C s 233 2.052063 9 F s
# 262 -1.718288 10 F s 259 -1.628353 9 F dyy
#
# Vector 357 Occ=0.000000D+00 E= 8.585407D+01
# MO Center= 1.1D+00, 8.1D-01, -4.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 184 4.162677 7 F s 180 3.311625 7 F s
# 155 -3.134898 6 F s 176 -2.778437 7 F s
# 151 -2.720250 6 F s 242 2.525180 9 F s
# 238 2.327155 9 F s 147 2.238312 6 F s
# 234 -1.897366 9 F s 175 1.807863 7 F s
#
# Vector 358 Occ=0.000000D+00 E= 8.606310D+01
# MO Center= 1.4D+00, 4.8D-01, 6.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.735869 5 C s 217 -4.434203 8 C s
# 271 -4.034497 10 F s 267 -3.695838 10 F s
# 263 2.997651 10 F s 242 -2.768646 9 F s
# 238 -2.558296 9 F s 184 2.525664 7 F s
# 180 2.283179 7 F s 155 -2.081411 6 F s
#
# Vector 359 Occ=0.000000D+00 E= 8.640628D+01
# MO Center= 6.2D-01, 7.4D-01, -1.1D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.844570 5 C s 72 -5.314493 3 C s
# 217 -4.883722 8 C s 155 4.667251 6 F s
# 151 3.995817 6 F s 184 3.729306 7 F s
# 180 3.287578 7 F s 147 -3.267289 6 F s
# 126 -3.212225 5 C s 176 -2.675862 7 F s
#
#
# center of mass
# --------------
# x = 0.18194452 y = 0.09264392 z = -0.00303146
#
# moments of inertia (a.u.)
# ------------------
# 1073.418990548734 -113.227457594820 -187.154329872201
# -113.227457594820 2182.771094321707 -1.059747625979
# -187.154329872201 -1.059747625979 2213.646861373628
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
#
# 1 1 0 0 -0.631793 -1.967106 -1.967106 3.302419
# 1 0 1 0 -1.803884 -1.476689 -1.476689 1.149493
# 1 0 0 1 0.098994 -0.054235 -0.054235 0.207464
#
# 2 2 0 0 -37.111718 -460.835402 -460.835402 884.559085
# 2 1 1 0 0.641783 -33.992571 -33.992571 68.626924
# 2 1 0 1 4.736896 -47.691960 -47.691960 100.120816
# 2 0 2 0 -43.558918 -165.429735 -165.429735 287.300553
# 2 0 1 1 -4.512406 -1.787909 -1.787909 -0.936587
# 2 0 0 2 -46.682572 -150.751949 -150.751949 254.821326
#
#
# Task times cpu: 7.5s wall: 8.8s
#
#
# 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-b3lyp-183506.movecs
# Output is written to : homo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 44 is plotted
# Grid minima (bohr) -28.345897-28.345897-28.345897
# Grid maxima (bohr) 28.345897 28.345897 28.345897
# max element 0.51672163618450284
#
# Task times cpu: 0.9s wall: 1.0s
#
#
# NWChem Input Module
# -------------------
#
#
#
# Limits (a.u.) specified for the density plot:
# ---------------------------------------------
#
# From To # of spacings
#X -28.34590 28.34590 96
#Y -28.34590 28.34590 96
#Z -28.34590 28.34590 96
#
# Total number of grid points = 912673
#
# 1-st set of MOs : dft-b3lyp-183506.movecs
# Output is written to : lumo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 45 is plotted
# Grid minima (bohr) -28.345897-28.345897-28.345897
# Grid maxima (bohr) 28.345897 28.345897 28.345897
# max element 0.34151386513611126
#
# Task times cpu: 0.9s wall: 1.0s
#
#
# 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 62
# current total bytes 0 0
# maximum total bytes 117880 39938088
# maximum total K-bytes 118 39939
# maximum total M-bytes 1 40
#
#
# 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, A. Woods,
# 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, E. 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: 447.5s wall: 535.6s
#
#SLURM_JOB_ID: 79050
#
# ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
# ----- ------------ --------- ------- -------- ------------------------------
# 79050 eric.bylaska bsc120c 1 590 19.667
#
#
#
## MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
#
title "swnc: e theory=ccsd(t) formula=C4F4H4O3 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:COC(=O)C(F)(F)C(F)(F)O:osmiles
echo
start ccsdt-xxx-183949
memory stack 800 mb heap 100 mb global 1000 mb
charge 0
geometry units angstroms print xyz noautosym
C -3.073510 -1.018082 -0.348367
O -1.694942 -0.735711 -0.676912
C -1.158719 0.300377 -0.044248
O -1.701904 1.018875 0.745632
C 0.327534 0.491472 -0.445950
F 0.547023 0.063739 -1.711041
F 0.620698 1.806425 -0.386733
C 1.312272 -0.255142 0.493255
F 2.583348 -0.029019 0.067690
F 1.232739 0.285882 1.739024
O 1.019081 -1.573532 0.505171
H -3.338624 -1.880642 -0.948750
H -3.698067 -0.163979 -0.597744
H -3.164419 -1.239087 0.712325
H 1.671063 -2.040069 1.044220
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
F library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
scf
maxiter 501
end
ccsd
freeze atomic
maxiter 251
end
task ccsd(t) energy ignore
######################### END NWCHEM INPUT DECK - NWJOB 183949 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.2
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = bsc120c-pg0-8
program = /opt/nwchem/bin/nwchem
date = Sat Apr 20 01:33:24 2024
compiled = Sun_Apr_14_02:01:37_2024
source = /nwchem
nwchem branch = 7.2.2
nwchem revision = v7.2.0-beta1-554-ga83175e5c3
ga revision = 5.8.0
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-183949/nwchemarrows-2024-4-20-1-24-183949.nw
prefix = ccsdt-xxx-183949.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-183949/ccsdt-xxx-183949.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 104857597 doubles = 800.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-183949
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-183949
NWChem Input Module
-------------------
swnc: e theory=ccsd(t) formula=C4F4H4O3 charge=0 mult=1
-------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.09336872 -1.02499418 -0.34961449
2 O 8.0000 -1.71480072 -0.74262318 -0.67815949
3 C 6.0000 -1.17857772 0.29346482 -0.04549549
4 O 8.0000 -1.72176272 1.01196282 0.74438451
5 C 6.0000 0.30767528 0.48455982 -0.44719749
6 F 9.0000 0.52716428 0.05682682 -1.71228849
7 F 9.0000 0.60083928 1.79951282 -0.38798049
8 C 6.0000 1.29241328 -0.26205418 0.49200751
9 F 9.0000 2.56348928 -0.03593118 0.06644251
10 F 9.0000 1.21288028 0.27896982 1.73777651
11 O 8.0000 0.99922228 -1.58044418 0.50392351
12 H 1.0000 -3.35848272 -1.88755418 -0.94999749
13 H 1.0000 -3.71792572 -0.17089118 -0.59899149
14 H 1.0000 -3.18427772 -1.24599918 0.71107751
15 H 1.0000 1.65120428 -2.04698118 1.04297251
Atomic Mass
-----------
C 12.000000
O 15.994910
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 736.3825623495
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.44503
2 Stretch 1 12 1.08386
3 Stretch 1 13 1.08708
4 Stretch 1 14 1.08728
5 Stretch 2 3 1.32713
6 Stretch 3 4 1.19800
7 Stretch 3 5 1.55140
8 Stretch 5 6 1.35336
9 Stretch 5 7 1.34854
10 Stretch 5 8 1.55218
11 Stretch 8 9 1.35936
12 Stretch 8 10 1.36050
13 Stretch 8 11 1.35065
14 Stretch 11 15 0.96608
15 Bend 1 2 3 115.44406
16 Bend 2 1 12 105.24328
17 Bend 2 1 13 110.02399
18 Bend 2 1 14 109.95530
19 Bend 2 3 4 126.82248
20 Bend 2 3 5 111.08843
21 Bend 3 5 6 111.00699
22 Bend 3 5 7 108.48184
23 Bend 3 5 8 113.07031
24 Bend 4 3 5 122.08777
25 Bend 5 8 9 108.89142
26 Bend 5 8 10 109.00750
27 Bend 5 8 11 109.70296
28 Bend 6 5 7 108.29878
29 Bend 6 5 8 108.10189
30 Bend 7 5 8 107.73057
31 Bend 8 11 15 109.25714
32 Bend 9 8 10 105.97230
33 Bend 9 8 11 111.59904
34 Bend 10 8 11 111.55523
35 Bend 12 1 13 110.95667
36 Bend 12 1 14 110.98792
37 Bend 13 1 14 109.60020
38 Torsion 1 2 3 4 -0.91674
39 Torsion 1 2 3 5 178.67033
40 Torsion 2 3 5 6 29.80208
41 Torsion 2 3 5 7 148.68135
42 Torsion 2 3 5 8 -91.88751
43 Torsion 3 2 1 12 -179.99933
44 Torsion 3 2 1 13 60.40553
45 Torsion 3 2 1 14 -60.40290
46 Torsion 3 5 8 9 -179.88205
47 Torsion 3 5 8 10 -64.70015
48 Torsion 3 5 8 11 57.71907
49 Torsion 4 3 5 6 -150.58807
50 Torsion 4 3 5 7 -31.70880
51 Torsion 4 3 5 8 87.72234
52 Torsion 5 8 11 15 176.25341
53 Torsion 6 5 8 9 56.80840
54 Torsion 6 5 8 10 171.99030
55 Torsion 6 5 8 11 -65.59048
56 Torsion 7 5 8 9 -60.01933
57 Torsion 7 5 8 10 55.16257
58 Torsion 7 5 8 11 177.58180
59 Torsion 9 8 11 15 55.47884
60 Torsion 10 8 11 15 -62.85457
XYZ format geometry
-------------------
15
geometry
C -3.09336872 -1.02499418 -0.34961449
O -1.71480072 -0.74262318 -0.67815949
C -1.17857772 0.29346482 -0.04549549
O -1.72176272 1.01196282 0.74438451
C 0.30767528 0.48455982 -0.44719749
F 0.52716428 0.05682682 -1.71228849
F 0.60083928 1.79951282 -0.38798049
C 1.29241328 -0.26205418 0.49200751
F 2.56348928 -0.03593118 0.06644251
F 1.21288028 0.27896982 1.73777651
O 0.99922228 -1.58044418 0.50392351
H -3.35848272 -1.88755418 -0.94999749
H -3.71792572 -0.17089118 -0.59899149
H -3.18427772 -1.24599918 0.71107751
H 1.65120428 -2.04698118 1.04297251
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.73072 | 1.44503
3 C | 2 O | 2.50791 | 1.32713
4 O | 3 C | 2.26389 | 1.19800
5 C | 3 C | 2.93171 | 1.55140
6 F | 5 C | 2.55748 | 1.35336
7 F | 5 C | 2.54837 | 1.34854
8 C | 5 C | 2.93319 | 1.55218
9 F | 8 C | 2.56883 | 1.35936
10 F | 8 C | 2.57098 | 1.36050
11 O | 8 C | 2.55236 | 1.35065
12 H | 1 C | 2.04820 | 1.08386
13 H | 1 C | 2.05429 | 1.08708
14 H | 1 C | 2.05466 | 1.08728
15 H | 11 O | 1.82563 | 0.96608
------------------------------------------------------------------------------
number of included internuclear distances: 14
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 12 H | 105.24
2 O | 1 C | 13 H | 110.02
2 O | 1 C | 14 H | 109.96
12 H | 1 C | 13 H | 110.96
12 H | 1 C | 14 H | 110.99
13 H | 1 C | 14 H | 109.60
1 C | 2 O | 3 C | 115.44
2 O | 3 C | 4 O | 126.82
2 O | 3 C | 5 C | 111.09
4 O | 3 C | 5 C | 122.09
3 C | 5 C | 6 F | 111.01
3 C | 5 C | 7 F | 108.48
3 C | 5 C | 8 C | 113.07
6 F | 5 C | 7 F | 108.30
6 F | 5 C | 8 C | 108.10
7 F | 5 C | 8 C | 107.73
5 C | 8 C | 9 F | 108.89
5 C | 8 C | 10 F | 109.01
5 C | 8 C | 11 O | 109.70
9 F | 8 C | 10 F | 105.97
9 F | 8 C | 11 O | 111.60
10 F | 8 C | 11 O | 111.56
8 C | 11 O | 15 H | 109.26
------------------------------------------------------------------------------
number of included internuclear angles: 23
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
NWChem SCF Module
-----------------
swnc: e theory=ccsd(t) formula=C4F4H4O3 charge=0 mult=1
ao basis = "ao basis"
functions = 359
atoms = 15
closed shells = 44
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /anfhome/eric.bylaska/Work/SNWC/arrows-183949/ccsdt-xxx-183949.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Forming initial guess at 1.6s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -774.64059463
Non-variational initial energy
------------------------------
Total energy = -779.009498
1-e energy = -2537.751950
2-e energy = 1022.359889
HOMO = -0.331704
LUMO = 0.008089
Starting SCF solution at 2.9s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-06
Maximum no. of iterations : 501
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -776.0751912443 2.51D+00 2.74D-01 3.0
2 -776.3695582929 6.44D-01 7.13D-02 4.1
3 -776.4036138721 2.44D-02 3.90D-03 5.8
4 -776.4037003433 3.09D-04 2.30D-05 8.4
5 -776.4037003536 4.68D-06 5.33D-07 13.2
6 -776.4037003536 8.83D-07 3.03D-07 14.6
Final RHF results
------------------
Total SCF energy = -776.403700353550
One-electron energy = -2540.120471767550
Two-electron energy = 1027.334209064452
Nuclear repulsion energy = 736.382562349548
Time for solution = 12.3s
Final eigenvalues
-----------------
1
1 -26.3494
2 -26.3490
3 -26.3483
4 -26.3465
5 -20.6428
6 -20.6393
7 -20.5862
8 -11.5117
9 -11.4680
10 -11.4235
11 -11.3085
12 -1.7162
13 -1.6922
14 -1.6382
15 -1.6324
16 -1.4989
17 -1.4615
18 -1.4007
19 -1.0874
20 -1.0099
21 -0.9390
22 -0.8602
23 -0.8524
24 -0.8281
25 -0.8095
26 -0.7918
27 -0.7817
28 -0.7264
29 -0.7187
30 -0.7124
31 -0.7005
32 -0.6995
33 -0.6920
34 -0.6794
35 -0.6618
36 -0.6597
37 -0.6252
38 -0.6213
39 -0.5831
40 -0.5755
41 -0.5696
42 -0.5530
43 -0.4904
44 -0.4843
45 0.0340
46 0.0435
47 0.0673
48 0.0709
49 0.0894
50 0.1020
51 0.1126
52 0.1257
53 0.1306
54 0.1336
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 16 Occ=2.000000D+00 E=-1.498902D+00
MO Center= -1.6D+00, -9.5D-02, -1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406857 2 O s 93 0.269692 4 O s
64 0.222302 3 C s 39 0.211345 2 O s
97 0.175127 4 O s
Vector 17 Occ=2.000000D+00 E=-1.461458D+00
MO Center= 1.1D+00, -1.3D+00, 5.7D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.515871 11 O s 300 0.295918 11 O s
292 -0.173416 11 O s
Vector 18 Occ=2.000000D+00 E=-1.400715D+00
MO Center= -1.6D+00, 3.0D-01, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.413002 4 O s 35 -0.337138 2 O s
97 0.241038 4 O s 39 -0.189071 2 O s
Vector 19 Occ=2.000000D+00 E=-1.087432D+00
MO Center= 2.3D-01, 1.0D-01, -1.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.377051 5 C s 72 0.268860 3 C s
130 -0.248708 5 C s 209 0.243979 8 C s
Vector 20 Occ=2.000000D+00 E=-1.009904D+00
MO Center= -1.5D+00, -6.3D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.318389 1 C s 209 0.231842 8 C s
64 -0.179428 3 C s
Vector 21 Occ=2.000000D+00 E=-9.390250D-01
MO Center= 1.8D-01, -6.7D-02, -5.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.472854 5 C s 209 0.281234 8 C s
217 -0.246958 8 C s 122 -0.228259 5 C s
6 -0.184777 1 C s
Vector 22 Occ=2.000000D+00 E=-8.601771D-01
MO Center= 1.6D-01, 1.5D-01, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.184441 3 C s 130 0.182141 5 C s
123 -0.175316 5 C px 217 -0.155152 8 C s
Vector 23 Occ=2.000000D+00 E=-8.524459D-01
MO Center= 1.2D+00, -1.1D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.175659 5 C s
Vector 24 Occ=2.000000D+00 E=-8.280861D-01
MO Center= 1.1D+00, -3.7D-03, 4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.162168 6 F pz 211 0.157537 8 C py
270 -0.156717 10 F pz
Vector 25 Occ=2.000000D+00 E=-8.095391D-01
MO Center= 4.9D-01, -7.2D-02, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.328264 3 C s 130 -0.326538 5 C s
239 0.196153 9 F px 64 -0.175983 3 C s
243 0.152853 9 F px
Vector 26 Occ=2.000000D+00 E=-7.917747D-01
MO Center= -2.4D-01, 1.0D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.138359 2 O py 181 0.130529 7 F px
Vector 27 Occ=2.000000D+00 E=-7.816860D-01
MO Center= 4.8D-02, 3.7D-01, -5.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.205068 7 F py 154 0.196441 6 F pz
186 0.159103 7 F py 124 -0.153747 5 C py
158 0.153133 6 F pz
Vector 28 Occ=2.000000D+00 E=-7.263769D-01
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.198539 9 F py 269 0.177946 10 F py
244 0.171377 9 F py 273 0.153695 10 F py
297 -0.150710 11 O px
Vector 29 Occ=2.000000D+00 E=-7.187448D-01
MO Center= 1.3D+00, 3.4D-01, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.238292 10 F px 241 0.208364 9 F pz
272 0.206312 10 F px 245 0.177381 9 F pz
264 0.157205 10 F px 239 0.155260 9 F px
Vector 30 Occ=2.000000D+00 E=-7.123519D-01
MO Center= -9.7D-01, 5.4D-01, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.268687 5 C s 97 0.208585 4 O s
93 0.186898 4 O s 152 -0.169763 6 F px
94 -0.156471 4 O px 72 -0.152607 3 C s
Vector 31 Occ=2.000000D+00 E=-7.004532D-01
MO Center= 2.4D-01, -5.5D-02, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.217941 10 F py 273 0.188960 10 F py
72 -0.180900 3 C s 240 -0.164548 9 F py
Vector 32 Occ=2.000000D+00 E=-6.994618D-01
MO Center= -5.7D-01, -2.2D-01, 8.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.184572 5 C s 240 -0.170536 9 F py
38 0.154756 2 O pz
Vector 33 Occ=2.000000D+00 E=-6.919936D-01
MO Center= 8.0D-02, 1.0D+00, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.331959 7 F px 185 0.286802 7 F px
177 0.218721 7 F px 152 -0.212351 6 F px
156 -0.181347 6 F px
Vector 34 Occ=2.000000D+00 E=-6.793609D-01
MO Center= -6.4D-01, -8.9D-03, -6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.239123 6 F px 130 0.216052 5 C s
156 0.210057 6 F px 217 -0.197186 8 C s
148 0.158008 6 F px 38 -0.154044 2 O pz
Vector 35 Occ=2.000000D+00 E=-6.617516D-01
MO Center= 8.2D-01, 6.0D-01, -5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.275765 6 F py 183 0.252728 7 F pz
157 0.247886 6 F py 187 0.229834 7 F pz
149 0.181632 6 F py 179 0.166785 7 F pz
241 0.156203 9 F pz
Vector 36 Occ=2.000000D+00 E=-6.596700D-01
MO Center= 1.5D+00, 3.0D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.286730 9 F pz 268 -0.273220 10 F px
245 0.257994 9 F pz 272 -0.248754 10 F px
237 0.188296 9 F pz 264 -0.180342 10 F px
183 -0.171192 7 F pz 153 -0.165794 6 F py
187 -0.154347 7 F pz
Vector 37 Occ=2.000000D+00 E=-6.251727D-01
MO Center= 1.1D+00, -9.6D-01, 5.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.253493 11 O px 300 -0.224072 11 O s
301 0.216787 11 O px 240 0.178717 9 F py
269 0.172722 10 F py 298 0.171659 11 O py
244 0.166421 9 F py 293 0.164404 11 O px
273 0.158165 10 F py
Vector 38 Occ=2.000000D+00 E=-6.213284D-01
MO Center= -9.6D-01, -2.2D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.167364 2 O px 8 0.163630 1 C py
Vector 39 Occ=2.000000D+00 E=-5.831078D-01
MO Center= -1.5D+00, -1.8D-01, 4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.188741 1 C pz 95 0.175659 4 O py
341 0.157677 14 H s 99 0.150403 4 O py
Vector 40 Occ=2.000000D+00 E=-5.755179D-01
MO Center= 4.7D-01, -9.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.268842 11 O pz 303 0.249287 11 O pz
297 -0.214994 11 O px 301 -0.207939 11 O px
72 0.192330 3 C s 295 0.172109 11 O pz
130 -0.160723 5 C s
Vector 41 Occ=2.000000D+00 E=-5.695870D-01
MO Center= -1.0D+00, -4.1D-01, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.213326 5 C s 299 0.196151 11 O pz
303 0.187863 11 O pz 72 -0.171305 3 C s
8 -0.151174 1 C py
Vector 42 Occ=2.000000D+00 E=-5.530473D-01
MO Center= -1.6D+00, -5.0D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.180602 2 O pz 42 0.164039 2 O pz
36 -0.159432 2 O px 39 -0.159683 2 O s
40 -0.150352 2 O px
Vector 43 Occ=2.000000D+00 E=-4.903728D-01
MO Center= -2.0D+00, -8.2D-02, -3.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213824 2 O py 38 -0.212756 2 O pz
42 -0.212984 2 O pz 41 0.204499 2 O py
96 0.194555 4 O pz 100 0.173172 4 O pz
Vector 44 Occ=2.000000D+00 E=-4.842825D-01
MO Center= -1.2D+00, 6.1D-01, 2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.296827 4 O px 98 0.269646 4 O px
130 -0.242405 5 C s 95 0.206358 4 O py
99 0.195645 4 O py 90 0.193901 4 O px
123 0.164078 5 C px 72 0.150001 3 C s
Vector 45 Occ=0.000000D+00 E= 3.403279D-02
MO Center= -1.6D+00, -2.6D+00, 5.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.710508 5 C s 14 4.641498 1 C s
72 -3.641533 3 C s 73 -2.333147 3 C px
323 -1.977440 12 H s 353 -1.816033 15 H s
343 -1.738259 14 H s 217 1.552766 8 C s
333 -1.365227 13 H s 219 -1.046696 8 C py
Vector 46 Occ=0.000000D+00 E= 4.348303D-02
MO Center= -8.4D-01, -2.3D+00, 4.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.177797 1 C s 353 2.309431 15 H s
217 -2.086328 8 C s 323 -1.785616 12 H s
333 -1.747598 13 H s 72 -1.556233 3 C s
130 1.390264 5 C s 219 1.268311 8 C py
343 -1.014973 14 H s 43 -0.886075 2 O s
Vector 47 Occ=0.000000D+00 E= 6.734915D-02
MO Center= -3.6D+00, -2.0D+00, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.802315 5 C s 323 -5.483513 12 H s
343 3.635788 14 H s 14 -2.740525 1 C s
333 2.564438 13 H s 72 -2.529406 3 C s
16 -2.302460 1 C py 73 -2.011041 3 C px
17 -1.876115 1 C pz 217 -1.618320 8 C s
Vector 48 Occ=0.000000D+00 E= 7.093062D-02
MO Center= -3.7D+00, -2.3D-01, -1.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 4.236877 13 H s 343 -3.672971 14 H s
130 -3.475938 5 C s 217 1.984198 8 C s
133 -1.413366 5 C pz 14 1.054810 1 C s
131 -0.912367 5 C px 16 -0.893186 1 C py
75 0.858154 3 C pz 323 -0.837854 12 H s
Vector 49 Occ=0.000000D+00 E= 8.935428D-02
MO Center= -1.8D+00, -1.0D-01, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.520553 5 C s 217 -13.560221 8 C s
14 -4.855228 1 C s 133 4.115646 5 C pz
218 3.141168 8 C px 72 2.552365 3 C s
74 -2.146638 3 C py 15 -2.063341 1 C px
132 -1.969369 5 C py 333 1.544349 13 H s
Vector 50 Occ=0.000000D+00 E= 1.020288D-01
MO Center= 1.7D+00, 5.2D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.551663 3 C s 217 -4.342581 8 C s
218 3.000882 8 C px 131 2.890926 5 C px
220 1.983790 8 C pz 73 1.873009 3 C px
333 -1.491191 13 H s 213 1.414082 8 C s
246 -1.275058 9 F s 14 -1.262004 1 C s
Vector 51 Occ=0.000000D+00 E= 1.125933D-01
MO Center= 8.7D-01, -3.4D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.146353 5 C s 217 -5.788556 8 C s
72 -4.313768 3 C s 220 3.471008 8 C pz
73 -2.040456 3 C px 133 1.726631 5 C pz
132 -1.633478 5 C py 101 -1.445980 4 O s
126 -1.389127 5 C s 275 -1.346024 10 F s
Vector 52 Occ=0.000000D+00 E= 1.256943D-01
MO Center= -4.6D-02, -9.2D-02, -6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.883460 5 C s 217 -6.812871 8 C s
132 -3.867913 5 C py 218 3.584197 8 C px
73 3.176610 3 C px 343 2.258541 14 H s
14 2.203934 1 C s 15 1.476428 1 C px
16 1.377088 1 C py 353 -1.247385 15 H s
Vector 53 Occ=0.000000D+00 E= 1.306275D-01
MO Center= -7.5D-01, 4.6D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.619220 8 C s 72 -4.131181 3 C s
220 -2.497881 8 C pz 343 -2.212170 14 H s
73 -1.995817 3 C px 101 -1.903258 4 O s
75 1.739523 3 C pz 131 -1.481890 5 C px
333 1.302319 13 H s 74 1.231670 3 C py
Vector 54 Occ=0.000000D+00 E= 1.336305D-01
MO Center= -4.8D-01, 6.0D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.225268 5 C s 72 -10.228698 3 C s
217 -5.633723 8 C s 133 4.180133 5 C pz
73 -3.746895 3 C px 131 -3.687977 5 C px
132 -2.879738 5 C py 218 2.232961 8 C px
101 -1.860875 4 O s 213 1.008737 8 C s
Vector 55 Occ=0.000000D+00 E= 1.447852D-01
MO Center= -1.7D+00, -7.4D-01, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.406413 5 C s 72 6.332959 3 C s
333 4.045071 13 H s 75 -3.523148 3 C pz
131 2.980816 5 C px 101 2.867369 4 O s
16 -2.850618 1 C py 323 -2.503440 12 H s
43 -2.243396 2 O s 132 2.170260 5 C py
Vector 56 Occ=0.000000D+00 E= 1.473185D-01
MO Center= 5.7D-03, 3.5D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.039993 5 C s 72 -8.074249 3 C s
73 -7.637431 3 C px 131 -4.217535 5 C px
219 -3.672046 8 C py 333 -2.692171 13 H s
133 2.642618 5 C pz 218 2.466365 8 C px
14 -2.102845 1 C s 74 -1.958695 3 C py
Vector 57 Occ=0.000000D+00 E= 1.506850D-01
MO Center= -2.2D-02, -5.3D-01, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.001731 5 C s 219 -3.631240 8 C py
343 -3.541614 14 H s 220 2.962765 8 C pz
304 -2.642453 11 O s 353 -2.447449 15 H s
17 2.427473 1 C pz 131 2.406866 5 C px
132 -2.243382 5 C py 74 2.072645 3 C py
Vector 58 Occ=0.000000D+00 E= 1.610067D-01
MO Center= -9.3D-01, -1.3D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.895843 8 C s 304 -4.919107 11 O s
213 3.780101 8 C s 132 3.746066 5 C py
219 -3.196915 8 C py 74 -3.172290 3 C py
72 3.062192 3 C s 130 -2.980534 5 C s
323 -2.807506 12 H s 73 -2.619519 3 C px
Vector 59 Occ=0.000000D+00 E= 1.693163D-01
MO Center= -1.9D+00, -7.6D-01, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.549667 5 C s 72 12.782745 3 C s
14 -9.628606 1 C s 131 6.129256 5 C px
73 5.811174 3 C px 219 -4.392071 8 C py
323 4.053252 12 H s 132 3.790550 5 C py
333 2.627039 13 H s 343 2.143708 14 H s
Vector 60 Occ=0.000000D+00 E= 1.803141D-01
MO Center= -1.6D+00, -3.3D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.574249 1 C s 217 -7.605841 8 C s
343 -4.703043 14 H s 43 -3.542974 2 O s
304 3.425253 11 O s 72 3.380280 3 C s
73 -2.788691 3 C px 68 2.709240 3 C s
74 -2.445573 3 C py 75 2.337934 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.909534D-01
MO Center= -1.6D+00, 2.8D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.059694 5 C s 72 -17.324718 3 C s
14 6.617157 1 C s 16 4.802983 1 C py
133 4.330849 5 C pz 323 4.201656 12 H s
217 -3.873742 8 C s 131 -3.233011 5 C px
17 2.976853 1 C pz 188 -2.612094 7 F s
Vector 62 Occ=0.000000D+00 E= 1.919007D-01
MO Center= -8.4D-01, 3.8D-02, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.294797 5 C s 217 -31.360774 8 C s
14 7.035284 1 C s 131 6.186469 5 C px
132 -5.376675 5 C py 220 5.365359 8 C pz
218 5.319360 8 C px 133 5.169120 5 C pz
323 -5.077799 12 H s 219 -5.016922 8 C py
Vector 63 Occ=0.000000D+00 E= 1.980680D-01
MO Center= -6.7D-01, 8.1D-01, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.290880 3 C s 131 14.607226 5 C px
217 -10.103057 8 C s 130 -10.036840 5 C s
75 -6.359124 3 C pz 333 -4.169887 13 H s
73 3.496791 3 C px 133 3.291103 5 C pz
74 3.242843 3 C py 220 2.873472 8 C pz
Vector 64 Occ=0.000000D+00 E= 2.183280D-01
MO Center= -1.1D+00, -2.7D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.199948 5 C s 217 -23.965500 8 C s
73 -21.081445 3 C px 14 -20.148562 1 C s
72 -16.322687 3 C s 74 -9.525728 3 C py
133 8.938021 5 C pz 16 -5.948281 1 C py
131 -5.531536 5 C px 15 -5.374466 1 C px
Vector 65 Occ=0.000000D+00 E= 2.260554D-01
MO Center= -1.2D+00, 9.5D-02, 7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.939781 3 C s 217 -31.920287 8 C s
73 24.242643 3 C px 130 -24.178777 5 C s
131 17.495862 5 C px 218 5.751907 8 C px
75 -5.323746 3 C pz 220 4.563772 8 C pz
323 3.951429 12 H s 219 -3.528257 8 C py
Vector 66 Occ=0.000000D+00 E= 2.376528D-01
MO Center= 6.8D-01, -5.3D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.783177 5 C s 72 -22.760016 3 C s
73 -17.676100 3 C px 217 -13.108777 8 C s
14 -11.834793 1 C s 133 7.695112 5 C pz
74 -6.231976 3 C py 219 -4.420690 8 C py
131 -4.064322 5 C px 352 -3.196391 15 H s
Vector 67 Occ=0.000000D+00 E= 2.708785D-01
MO Center= -5.1D-01, -1.3D+00, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.562897 3 C s 217 -9.025772 8 C s
68 5.772188 3 C s 131 5.327977 5 C px
213 3.846768 8 C s 43 -3.675171 2 O s
10 3.337353 1 C s 219 -3.025118 8 C py
220 2.758932 8 C pz 73 2.624478 3 C px
Vector 68 Occ=0.000000D+00 E= 2.762166D-01
MO Center= 3.7D-01, -2.8D-01, 3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.791223 3 C s 217 -11.656867 8 C s
130 -8.982585 5 C s 131 6.366649 5 C px
73 5.975727 3 C px 14 -2.648809 1 C s
218 2.549589 8 C px 43 -1.713016 2 O s
352 1.702060 15 H s 220 1.601521 8 C pz
Vector 69 Occ=0.000000D+00 E= 2.793250D-01
MO Center= -2.5D+00, -1.2D+00, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.328308 5 C s 72 -18.042007 3 C s
73 -11.167339 3 C px 217 -8.536352 8 C s
131 -4.008383 5 C px 133 3.347402 5 C pz
322 -3.224038 12 H s 74 -2.462262 3 C py
75 2.402181 3 C pz 218 2.371784 8 C px
Vector 70 Occ=0.000000D+00 E= 2.853927D-01
MO Center= -2.9D+00, -2.2D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.472466 5 C s 217 -3.747009 8 C s
10 2.976345 1 C s 43 -2.784591 2 O s
332 -2.729089 13 H s 73 -2.426893 3 C px
343 -2.273400 14 H s 333 2.009891 13 H s
72 1.877855 3 C s 342 1.731257 14 H s
Vector 71 Occ=0.000000D+00 E= 2.952564D-01
MO Center= -3.4D-01, -9.7D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.490941 3 C s 217 -6.725339 8 C s
131 5.222917 5 C px 213 3.991995 8 C s
220 2.677049 8 C pz 219 -2.333813 8 C py
10 -2.146635 1 C s 342 1.999743 14 H s
14 -1.828687 1 C s 126 -1.545409 5 C s
Vector 72 Occ=0.000000D+00 E= 3.132200D-01
MO Center= -7.4D-01, -7.9D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.847316 5 C s 217 -11.562621 8 C s
72 -8.151862 3 C s 68 -7.099170 3 C s
10 -5.578089 1 C s 43 5.484076 2 O s
132 -4.964583 5 C py 74 3.109208 3 C py
73 3.086731 3 C px 218 3.094652 8 C px
Vector 73 Occ=0.000000D+00 E= 3.272932D-01
MO Center= -7.5D-01, -1.0D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.874450 3 C s 130 -7.495395 5 C s
217 -7.294289 8 C s 73 5.355604 3 C px
126 4.994719 5 C s 131 4.991249 5 C px
43 -3.719791 2 O s 68 -3.198953 3 C s
213 -2.134867 8 C s 218 2.037337 8 C px
Vector 74 Occ=0.000000D+00 E= 3.432673D-01
MO Center= -1.1D+00, -2.7D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.139110 5 C s 217 -11.973330 8 C s
72 -7.543549 3 C s 14 7.316182 1 C s
133 4.379277 5 C pz 352 -3.325847 15 H s
43 3.223084 2 O s 219 -3.150778 8 C py
68 -2.997298 3 C s 45 2.870374 2 O py
Vector 75 Occ=0.000000D+00 E= 3.539859D-01
MO Center= 2.1D-01, -4.4D-01, -5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.252906 8 C s 130 -10.023813 5 C s
72 -8.880502 3 C s 213 -5.262671 8 C s
131 -4.206062 5 C px 14 4.003910 1 C s
133 -3.787864 5 C pz 220 -3.575883 8 C pz
126 2.893266 5 C s 218 -2.723408 8 C px
Vector 76 Occ=0.000000D+00 E= 3.632394D-01
MO Center= 7.2D-01, -1.2D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.497834 5 C s 14 -9.671880 1 C s
73 -8.903420 3 C px 72 -8.640006 3 C s
213 7.638617 8 C s 126 6.977217 5 C s
304 -4.003889 11 O s 133 3.592018 5 C pz
131 -3.504735 5 C px 74 -3.065281 3 C py
Vector 77 Occ=0.000000D+00 E= 3.688067D-01
MO Center= 2.8D-01, -2.6D-01, 1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.298902 5 C s 72 -21.418385 3 C s
73 -8.953933 3 C px 131 -5.240541 5 C px
217 -3.843224 8 C s 133 3.522763 5 C pz
213 -2.654603 8 C s 126 -2.529290 5 C s
132 -2.145922 5 C py 68 -2.010098 3 C s
Vector 78 Occ=0.000000D+00 E= 3.789495D-01
MO Center= -1.5D+00, 1.5D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.393887 1 C s 72 -11.595015 3 C s
10 8.181580 1 C s 130 6.868660 5 C s
73 -4.861326 3 C px 68 -4.703240 3 C s
342 -3.845773 14 H s 332 -3.811320 13 H s
75 3.416082 3 C pz 126 3.383389 5 C s
Vector 79 Occ=0.000000D+00 E= 3.850560D-01
MO Center= 1.9D-01, 6.1D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.353145 5 C s 72 -28.977405 3 C s
73 -11.991068 3 C px 126 -9.511529 5 C s
131 -8.460572 5 C px 213 7.463352 8 C s
217 -5.940533 8 C s 133 4.996980 5 C pz
75 4.200212 3 C pz 74 -2.521397 3 C py
Vector 80 Occ=0.000000D+00 E= 3.954798D-01
MO Center= -5.4D-01, -2.4D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.397989 3 C s 130 -17.887944 5 C s
14 -6.638227 1 C s 101 -4.081744 4 O s
213 -3.695794 8 C s 73 3.076880 3 C px
10 -2.823834 1 C s 74 -2.657928 3 C py
304 2.564626 11 O s 131 2.481413 5 C px
Vector 81 Occ=0.000000D+00 E= 4.060836D-01
MO Center= 6.6D-02, -2.5D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.432682 1 C s 10 5.375531 1 C s
43 -4.341962 2 O s 72 -2.954558 3 C s
44 2.541487 2 O px 68 -2.461821 3 C s
213 -2.411954 8 C s 352 -2.166097 15 H s
343 -2.142646 14 H s 75 2.061903 3 C pz
Vector 82 Occ=0.000000D+00 E= 4.121073D-01
MO Center= -1.2D+00, 6.0D-01, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.097539 4 O s 213 3.835528 8 C s
74 -3.198336 3 C py 75 -2.883950 3 C pz
43 -2.784896 2 O s 304 -2.440251 11 O s
246 -2.246596 9 F s 73 2.217516 3 C px
217 1.905684 8 C s 10 1.804021 1 C s
Vector 83 Occ=0.000000D+00 E= 4.132196D-01
MO Center= -5.4D-01, 2.7D-03, 6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.026316 5 C s 72 -13.528408 3 C s
14 -10.143581 1 C s 73 -8.921301 3 C px
101 4.629499 4 O s 10 -3.418339 1 C s
68 2.865948 3 C s 43 2.503408 2 O s
16 -2.299510 1 C py 304 2.283471 11 O s
Vector 84 Occ=0.000000D+00 E= 4.208395D-01
MO Center= 2.5D-01, -8.2D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.486987 2 O s 72 -5.194438 3 C s
217 -4.419137 8 C s 304 3.953181 11 O s
73 3.897547 3 C px 14 3.603021 1 C s
74 3.302949 3 C py 126 2.664579 5 C s
15 2.283506 1 C px 45 2.209929 2 O py
Vector 85 Occ=0.000000D+00 E= 4.260930D-01
MO Center= 1.8D-01, 1.6D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.554878 3 C s 130 -10.101571 5 C s
73 4.839735 3 C px 43 -4.663150 2 O s
14 -4.148193 1 C s 75 -3.951061 3 C pz
131 3.948896 5 C px 217 -3.514657 8 C s
213 3.331713 8 C s 68 3.268121 3 C s
Vector 86 Occ=0.000000D+00 E= 4.316102D-01
MO Center= 5.6D-01, 2.3D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.485361 5 C s 217 -15.461027 8 C s
72 -5.180676 3 C s 220 4.112336 8 C pz
73 -3.779397 3 C px 213 3.750036 8 C s
132 -3.453118 5 C py 304 3.270677 11 O s
126 -3.233170 5 C s 133 3.092089 5 C pz
Vector 87 Occ=0.000000D+00 E= 4.350376D-01
MO Center= 5.4D-01, -7.8D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.099928 11 O s 72 10.436883 3 C s
217 -10.329486 8 C s 130 -6.637136 5 C s
213 -6.540373 8 C s 352 -4.696656 15 H s
43 -3.580833 2 O s 73 3.576466 3 C px
10 2.462350 1 C s 218 2.449940 8 C px
Vector 88 Occ=0.000000D+00 E= 4.450481D-01
MO Center= -9.3D-02, 1.0D+00, -7.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.310660 8 C s 130 16.813414 5 C s
72 10.168114 3 C s 131 5.636056 5 C px
133 5.610086 5 C pz 101 -4.573035 4 O s
73 4.500562 3 C px 43 -3.254647 2 O s
219 -3.119287 8 C py 132 -3.096939 5 C py
Vector 89 Occ=0.000000D+00 E= 4.458997D-01
MO Center= 1.2D+00, -3.7D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.053020 3 C s 217 -8.014243 8 C s
130 -7.633276 5 C s 73 6.798455 3 C px
131 5.805695 5 C px 304 -3.808434 11 O s
246 2.822254 9 F s 219 -2.095659 8 C py
352 1.711190 15 H s 214 -1.641664 8 C px
Vector 90 Occ=0.000000D+00 E= 4.577536D-01
MO Center= 7.2D-01, -3.8D-02, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.439171 3 C s 217 -6.445884 8 C s
130 -5.593519 5 C s 126 -4.751810 5 C s
131 4.137760 5 C px 304 3.897596 11 O s
43 -3.088532 2 O s 73 3.020335 3 C px
218 2.162586 8 C px 44 1.701954 2 O px
Vector 91 Occ=0.000000D+00 E= 4.643597D-01
MO Center= 4.1D-01, -1.7D-01, -5.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.105829 5 C s 217 -26.805731 8 C s
304 9.177842 11 O s 132 -6.276013 5 C py
218 5.068148 8 C px 352 -4.882559 15 H s
213 -4.101365 8 C s 126 4.026847 5 C s
43 -3.956471 2 O s 305 3.510406 11 O px
Vector 92 Occ=0.000000D+00 E= 4.663129D-01
MO Center= 7.9D-01, 4.5D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.424235 3 C s 130 -10.564351 5 C s
73 8.526344 3 C px 131 5.121962 5 C px
217 -4.645729 8 C s 75 -3.638359 3 C pz
74 3.229165 3 C py 133 2.620126 5 C pz
126 2.591992 5 C s 132 -2.546298 5 C py
Vector 93 Occ=0.000000D+00 E= 4.734788D-01
MO Center= 2.1D-01, 6.1D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.311621 5 C s 217 -15.890471 8 C s
304 3.866544 11 O s 218 3.195013 8 C px
213 -2.812429 8 C s 44 -2.758653 2 O px
133 2.554082 5 C pz 132 -2.373741 5 C py
275 2.224332 10 F s 126 -2.181404 5 C s
Vector 94 Occ=0.000000D+00 E= 4.804231D-01
MO Center= 6.0D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.558594 5 C s 73 -10.606966 3 C px
72 -6.735303 3 C s 14 -3.911283 1 C s
43 -3.652902 2 O s 217 -3.448706 8 C s
219 3.235095 8 C py 74 -2.744762 3 C py
132 -2.632450 5 C py 213 2.529941 8 C s
Vector 95 Occ=0.000000D+00 E= 4.903722D-01
MO Center= 6.7D-01, 2.0D-01, 7.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.058987 5 C s 217 6.108874 8 C s
304 -5.390334 11 O s 14 -4.064888 1 C s
74 -4.032421 3 C py 43 -3.638415 2 O s
72 -3.536051 3 C s 73 -3.491356 3 C px
352 3.421308 15 H s 68 3.064714 3 C s
Vector 96 Occ=0.000000D+00 E= 4.991792D-01
MO Center= 3.7D-01, 4.3D-01, -8.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.209960 5 C s 72 -18.085814 3 C s
73 -11.068665 3 C px 131 -8.757199 5 C px
74 -6.997354 3 C py 133 4.581806 5 C pz
132 4.057587 5 C py 14 -3.622578 1 C s
126 3.591626 5 C s 68 -3.084991 3 C s
Vector 97 Occ=0.000000D+00 E= 5.033972D-01
MO Center= 5.9D-01, 4.3D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.690403 5 C s 217 -8.263707 8 C s
131 5.004529 5 C px 126 -4.808354 5 C s
73 -4.734752 3 C px 133 4.352448 5 C pz
304 4.343009 11 O s 352 -3.992548 15 H s
72 -3.939523 3 C s 219 -3.729426 8 C py
center of mass
--------------
x = 0.14441704 y = 0.07958149 z = -0.00538902
moments of inertia (a.u.)
------------------
1073.419012215841 -113.227528011648 -187.154322630749
-113.227528011648 2182.771302816559 -1.059859164280
-187.154322630749 -1.059859164280 2213.647053565345
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 5.87 1.10 0.89 0.58 0.72 1.45 0.22 0.74 -0.03 0.00 0.05 0.15
2 O 8 8.38 1.08 0.91 0.93 1.01 2.14 0.61 1.57 -0.01 -0.06 0.03 0.17
3 C 6 5.65 1.10 0.89 0.55 0.75 1.33 0.10 0.23 0.08 0.19 0.09 0.33
4 O 8 8.44 1.08 0.91 0.92 1.00 2.07 0.76 1.50 0.04 -0.01 0.03 0.12
5 C 6 5.36 1.10 0.89 0.52 0.80 1.37 -0.19 0.23 0.13 0.04 0.08 0.37
6 F 9 9.37 1.08 0.92 1.14 1.06 2.42 0.80 1.78 0.03 0.01 0.04 0.11
7 F 9 9.36 1.08 0.92 1.14 1.06 2.42 0.80 1.77 0.03 0.00 0.04 0.11
8 C 6 4.90 1.10 0.89 0.51 0.80 1.31 -0.19 0.08 -0.13 0.03 0.10 0.40
9 F 9 9.40 1.08 0.92 1.14 1.06 2.42 0.78 1.78 0.05 0.03 0.04 0.11
10 F 9 9.38 1.08 0.92 1.14 1.06 2.42 0.78 1.78 0.04 0.01 0.04 0.11
11 O 8 8.44 1.08 0.91 0.94 0.99 2.15 0.66 1.54 0.02 -0.02 0.03 0.14
12 H 1 0.92 0.27 0.52 0.10 0.00 0.01 0.02
13 H 1 0.92 0.27 0.51 0.10 0.00 0.01 0.03
14 H 1 0.93 0.27 0.52 0.11 0.00 0.01 0.03
15 H 1 0.71 0.25 0.34 0.06 -0.01 0.02 0.05
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 88.000000
1 1 0 0 -0.567277 0.000000 0.000000
1 0 1 0 -1.480495 0.000000 -0.000000
1 0 0 1 0.096308 0.000000 0.000000
2 2 0 0 -38.529511 0.000000 884.435246
2 1 1 0 0.394998 0.000000 68.583813
2 1 0 1 4.079100 0.000000 100.113025
2 0 2 0 -43.886106 0.000000 287.285532
2 0 1 1 -4.104819 0.000000 -0.939245
2 0 0 2 -46.713177 0.000000 254.820845
Four-Index Transformation
-------------------------
Number of basis functions: 359
Number of shells: 145
Number of occupied orbitals: 44
Number of occ. correlated orbitals: 33
Block length: 16
Superscript MO index range: 12 - 44
Subscript MO index range: 12 - 359
MO coefficients read from: /anfhome/eric.bylaska/Wor
Number of operator matrices in core: 1122
Half-transformed integrals produced
0 shell 1 out of 145 in 19.02 secs
0 shell 2 out of 145 in 19.02 secs
0 shell 3 out of 145 in 19.02 secs
0 shell 4 out of 145 in 19.02 secs
0 shell 5 out of 145 in 19.02 secs
0 shell 6 out of 145 in 19.02 secs
0 shell 7 out of 145 in 19.02 secs
0 shell 8 out of 145 in 19.02 secs
0 shell 9 out of 145 in 19.02 secs
0 shell 10 out of 145 in 19.02 secs
0 shell 11 out of 145 in 19.02 secs
0 shell 12 out of 145 in 19.02 secs
0 shell 13 out of 145 in 19.02 secs
0 shell 14 out of 145 in 19.02 secs
0 shell 15 out of 145 in 19.02 secs
0 shell 16 out of 145 in 19.02 secs
0 shell 17 out of 145 in 19.02 secs
0 shell 18 out of 145 in 19.06 secs
0 shell 19 out of 145 in 19.06 secs
0 shell 20 out of 145 in 19.06 secs
0 shell 21 out of 145 in 19.15 secs
0 shell 22 out of 145 in 19.15 secs
0 shell 23 out of 145 in 19.15 secs
0 shell 24 out of 145 in 19.15 secs
0 shell 25 out of 145 in 19.15 secs
0 shell 26 out of 145 in 19.15 secs
0 shell 27 out of 145 in 19.15 secs
0 shell 28 out of 145 in 19.15 secs
0 shell 29 out of 145 in 19.15 secs
0 shell 30 out of 145 in 19.29 secs
0 shell 31 out of 145 in 19.29 secs
0 shell 32 out of 145 in 19.29 secs
0 shell 33 out of 145 in 19.29 secs
0 shell 34 out of 145 in 19.29 secs
0 shell 35 out of 145 in 19.29 secs
0 shell 36 out of 145 in 19.29 secs
0 shell 37 out of 145 in 19.29 secs
0 shell 38 out of 145 in 19.29 secs
0 shell 39 out of 145 in 19.29 secs
0 shell 40 out of 145 in 19.29 secs
0 shell 41 out of 145 in 19.29 secs
0 shell 42 out of 145 in 19.29 secs
0 shell 43 out of 145 in 19.42 secs
0 shell 44 out of 145 in 19.42 secs
0 shell 45 out of 145 in 19.42 secs
0 shell 46 out of 145 in 19.42 secs
0 shell 47 out of 145 in 19.48 secs
0 shell 48 out of 145 in 19.48 secs
0 shell 49 out of 145 in 19.60 secs
0 shell 50 out of 145 in 19.60 secs
0 shell 51 out of 145 in 19.60 secs
0 shell 52 out of 145 in 19.60 secs
0 shell 53 out of 145 in 19.60 secs
0 shell 54 out of 145 in 19.66 secs
0 shell 55 out of 145 in 19.66 secs
0 shell 56 out of 145 in 19.73 secs
0 shell 57 out of 145 in 19.73 secs
0 shell 58 out of 145 in 19.73 secs
0 shell 59 out of 145 in 19.73 secs
0 shell 60 out of 145 in 19.81 secs
0 shell 61 out of 145 in 19.81 secs
0 shell 62 out of 145 in 19.81 secs
0 shell 63 out of 145 in 19.84 secs
0 shell 64 out of 145 in 19.89 secs
0 shell 65 out of 145 in 19.97 secs
0 shell 66 out of 145 in 19.97 secs
0 shell 67 out of 145 in 19.97 secs
0 shell 68 out of 145 in 20.02 secs
0 shell 69 out of 145 in 20.06 secs
0 shell 70 out of 145 in 20.06 secs
0 shell 71 out of 145 in 20.13 secs
0 shell 72 out of 145 in 20.13 secs
0 shell 73 out of 145 in 20.19 secs
0 shell 74 out of 145 in 20.19 secs
0 shell 75 out of 145 in 20.19 secs
0 shell 76 out of 145 in 20.23 secs
0 shell 77 out of 145 in 20.28 secs
0 shell 78 out of 145 in 20.28 secs
0 shell 79 out of 145 in 20.34 secs
0 shell 80 out of 145 in 20.34 secs
0 shell 81 out of 145 in 20.41 secs
0 shell 82 out of 145 in 20.41 secs
0 shell 83 out of 145 in 20.45 secs
0 shell 84 out of 145 in 20.50 secs
0 shell 85 out of 145 in 20.50 secs
0 shell 86 out of 145 in 20.57 secs
0 shell 87 out of 145 in 20.62 secs
0 shell 88 out of 145 in 20.62 secs
0 shell 89 out of 145 in 20.66 secs
0 shell 90 out of 145 in 20.72 secs
0 shell 91 out of 145 in 20.72 secs
0 shell 92 out of 145 in 20.76 secs
0 shell 93 out of 145 in 20.82 secs
0 shell 94 out of 145 in 20.87 secs
0 shell 95 out of 145 in 20.92 secs
0 shell 96 out of 145 in 20.92 secs
0 shell 97 out of 145 in 20.99 secs
0 shell 98 out of 145 in 21.04 secs
0 shell 99 out of 145 in 21.04 secs
0 shell 100 out of 145 in 21.11 secs
0 shell 101 out of 145 in 21.17 secs
0 shell 102 out of 145 in 21.17 secs
0 shell 103 out of 145 in 21.21 secs
0 shell 104 out of 145 in 21.24 secs
0 shell 105 out of 145 in 21.24 secs
0 shell 106 out of 145 in 21.29 secs
0 shell 107 out of 145 in 21.31 secs
0 shell 108 out of 145 in 21.34 secs
0 shell 109 out of 145 in 21.34 secs
0 shell 110 out of 145 in 21.37 secs
0 shell 111 out of 145 in 21.40 secs
0 shell 112 out of 145 in 21.43 secs
0 shell 113 out of 145 in 21.45 secs
0 shell 114 out of 145 in 21.47 secs
0 shell 115 out of 145 in 21.51 secs
0 shell 116 out of 145 in 21.53 secs
0 shell 117 out of 145 in 21.56 secs
0 shell 118 out of 145 in 21.56 secs
0 shell 119 out of 145 in 21.59 secs
0 shell 120 out of 145 in 21.64 secs
0 shell 121 out of 145 in 21.66 secs
0 shell 122 out of 145 in 21.68 secs
0 shell 123 out of 145 in 21.72 secs
0 shell 124 out of 145 in 21.72 secs
0 shell 125 out of 145 in 21.74 secs
0 shell 126 out of 145 in 21.78 secs
0 shell 127 out of 145 in 21.80 secs
0 shell 128 out of 145 in 21.84 secs
0 shell 129 out of 145 in 21.87 secs
0 shell 130 out of 145 in 21.90 secs
0 shell 131 out of 145 in 21.92 secs
0 shell 132 out of 145 in 21.96 secs
0 shell 133 out of 145 in 21.96 secs
0 shell 134 out of 145 in 22.00 secs
0 shell 135 out of 145 in 22.02 secs
0 shell 136 out of 145 in 22.06 secs
0 shell 137 out of 145 in 22.08 secs
0 shell 138 out of 145 in 22.13 secs
0 shell 139 out of 145 in 22.17 secs
0 shell 140 out of 145 in 22.19 secs
0 shell 141 out of 145 in 22.23 secs
0 shell 142 out of 145 in 22.26 secs
0 shell 143 out of 145 in 22.29 secs
0 shell 144 out of 145 in 22.33 secs
0 shell 145 out of 145 in 22.35 secs
Pass: 1 Index range: 12 - 44 Time: 3.48
------------------------------------------
MP2 Energy (coupled cluster initial guess)
------------------------------------------
Reference energy: -776.403700353550335
MP2 Corr. energy: -2.150141761991159
Total MP2 energy: -778.553842115541443
****************************************************************************
the segmented parallel ccsd program: 119 nodes
****************************************************************************
level of theory ccsd(t)
number of core 11
number of occupied 33
number of virtual 315
number of deleted 0
total functions 359
number of shells 145
basis label 566
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 251
mxvec = 5
memory 117826916
Using 1 OpenMP thread(s) in CCSD
IO offset 20.000000000000000
IO error message >End of File
file_read_ga: failing reading from /anfhome/eric.bylaska/Work/SNWC/arrows-183949/ccsdt-xxx-183949.t2
Failed reading restart vector from /anfhome/eric.bylaska/Work/SNWC/arrows-183949/ccsdt-xxx-183949.t2
Using MP2 initial guess vector
-------------------------------------------------------------------------
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
-------------------------------------------------------------------------
1 -2.0945003360 -2.095D+00 5.162D-01 45.74 0.17 32.66
2 -2.1562621816 -6.176D-02 3.613D-01 44.95 0.03 32.52
3 -2.1516629116 4.599D-03 5.726D-02 45.37 0.03 32.63
4 -2.1569109869 -5.248D-03 9.514D-03 45.22 0.04 32.55
5 -2.1584087828 -1.498D-03 7.630D-03 45.20 0.04 32.63
6 -2.1583809243 2.786D-05 5.640D-04 48.29 0.03 32.84
7 -2.1583575536 2.337D-05 1.734D-03 45.29 0.04 32.58
8 -2.1583698000 -1.225D-05 4.618D-04 45.20 0.04 32.68
9 -2.1583526210 1.718D-05 2.401D-04 44.83 0.04 32.32
10 -2.1583557564 -3.135D-06 7.155D-05 45.17 0.04 32.57
11 -2.1583581145 -2.358D-06 4.629D-05 45.24 0.03 32.58
12 -2.1583588558 -7.413D-07 3.446D-06 45.31 0.04 32.76
13 -2.1583592833 -4.275D-07 5.379D-06 45.43 0.04 32.81
14 -2.1583592968 -1.346D-08 8.788D-07 45.23 0.04 32.59
*************converged*************
-------------------------------------------------------------------------
-----------
CCSD Energy
-----------
Reference energy: -776.403700353550335
CCSD corr. energy: -2.158359296782120
Total CCSD energy: -778.562059650332458
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -0.517107394549262
Same spin scaling factor: 1.130000000000000
Opposite spin contribution: -1.641251902232858
Opposite spin scaling fact.: 1.270000000000000
SCS-CCSD correlation energy: -2.668721271676396
Total SCS-CCSD energy: -779.072421625226752
memory 117826916
*********triples calculation*********
nkpass= 1; nvpass= 1; memdrv= 13680135; memtrn= 5408760; memavail= 117816508
memory available/node 117816508
total number of virtual orbitals 315
number of virtuals per integral pass 315
number of integral evaluations 1
number of occupied per triples pass 33
number of triples passes 1
commencing integral evaluation 1 at 757.57
symmetry use F
task 13 out of 10585 done 0% at 1.0 secs
task 864 out of 10585 done 8% at 4.2 secs
task 1065 out of 10585 done 10% at 5.6 secs
task 1791 out of 10585 done 16% at 8.2 secs
task 2162 out of 10585 done 20% at 9.7 secs
task 2675 out of 10585 done 25% at 12.0 secs
task 3187 out of 10585 done 30% at 13.3 secs
task 3726 out of 10585 done 35% at 15.7 secs
task 4319 out of 10585 done 40% at 17.4 secs
task 4771 out of 10585 done 45% at 19.2 secs
task 5357 out of 10585 done 50% at 20.9 secs
task 5870 out of 10585 done 55% at 22.1 secs
task 6414 out of 10585 done 60% at 23.2 secs
task 7014 out of 10585 done 66% at 24.3 secs
task 7422 out of 10585 done 70% at 25.1 secs
task 7997 out of 10585 done 75% at 26.3 secs
task 8489 out of 10585 done 80% at 27.3 secs
task 9150 out of 10585 done 86% at 28.6 secs
task 9613 out of 10585 done 90% at 29.7 secs
task 10114 out of 10585 done 95% at 30.7 secs
commencing triples evaluation - blocking 1
ccsd(t): done 1 out of 315 progress: 0.3%
ccsd(t): done 2 out of 315 progress: 0.6%
ccsd(t): done 3 out of 315 progress: 1.0%
ccsd(t): done 4 out of 315 progress: 1.3%
ccsd(t): done 5 out of 315 progress: 1.6%
ccsd(t): done 6 out of 315 progress: 1.9%
ccsd(t): done 7 out of 315 progress: 2.2%
ccsd(t): done 8 out of 315 progress: 2.5%
ccsd(t): done 9 out of 315 progress: 2.9%
ccsd(t): done 10 out of 315 progress: 3.2%
ccsd(t): done 11 out of 315 progress: 3.5%
ccsd(t): done 12 out of 315 progress: 3.8%
ccsd(t): done 13 out of 315 progress: 4.1%
ccsd(t): done 14 out of 315 progress: 4.4%
ccsd(t): done 15 out of 315 progress: 4.8%
ccsd(t): done 16 out of 315 progress: 5.1%
ccsd(t): done 17 out of 315 progress: 5.4%
ccsd(t): done 18 out of 315 progress: 5.7%
ccsd(t): done 19 out of 315 progress: 6.0%
ccsd(t): done 20 out of 315 progress: 6.3%
ccsd(t): done 21 out of 315 progress: 6.7%
ccsd(t): done 22 out of 315 progress: 7.0%
ccsd(t): done 23 out of 315 progress: 7.3%
ccsd(t): done 24 out of 315 progress: 7.6%
ccsd(t): done 25 out of 315 progress: 7.9%
ccsd(t): done 26 out of 315 progress: 8.3%
ccsd(t): done 27 out of 315 progress: 8.6%
ccsd(t): done 28 out of 315 progress: 8.9%
ccsd(t): done 29 out of 315 progress: 9.2%
ccsd(t): done 30 out of 315 progress: 9.5%
ccsd(t): done 31 out of 315 progress: 9.8%
ccsd(t): done 32 out of 315 progress: 10.2%
ccsd(t): done 33 out of 315 progress: 10.5%
ccsd(t): done 34 out of 315 progress: 10.8%
ccsd(t): done 35 out of 315 progress: 11.1%
ccsd(t): done 36 out of 315 progress: 11.4%
ccsd(t): done 37 out of 315 progress: 11.7%
ccsd(t): done 38 out of 315 progress: 12.1%
ccsd(t): done 39 out of 315 progress: 12.4%
ccsd(t): done 40 out of 315 progress: 12.7%
ccsd(t): done 41 out of 315 progress: 13.0%
ccsd(t): done 42 out of 315 progress: 13.3%
ccsd(t): done 43 out of 315 progress: 13.7%
ccsd(t): done 44 out of 315 progress: 14.0%
ccsd(t): done 45 out of 315 progress: 14.3%
ccsd(t): done 46 out of 315 progress: 14.6%
ccsd(t): done 47 out of 315 progress: 14.9%
ccsd(t): done 48 out of 315 progress: 15.2%
ccsd(t): done 49 out of 315 progress: 15.6%
ccsd(t): done 50 out of 315 progress: 15.9%
ccsd(t): done 51 out of 315 progress: 16.2%
ccsd(t): done 52 out of 315 progress: 16.5%
ccsd(t): done 53 out of 315 progress: 16.8%
ccsd(t): done 54 out of 315 progress: 17.1%
ccsd(t): done 55 out of 315 progress: 17.5%
ccsd(t): done 56 out of 315 progress: 17.8%
ccsd(t): done 57 out of 315 progress: 18.1%
ccsd(t): done 58 out of 315 progress: 18.4%
ccsd(t): done 59 out of 315 progress: 18.7%
ccsd(t): done 60 out of 315 progress: 19.0%
ccsd(t): done 61 out of 315 progress: 19.4%
ccsd(t): done 62 out of 315 progress: 19.7%
ccsd(t): done 63 out of 315 progress: 20.0%
ccsd(t): done 64 out of 315 progress: 20.3%
ccsd(t): done 65 out of 315 progress: 20.6%
ccsd(t): done 66 out of 315 progress: 21.0%
ccsd(t): done 67 out of 315 progress: 21.3%
ccsd(t): done 68 out of 315 progress: 21.6%
ccsd(t): done 69 out of 315 progress: 21.9%
ccsd(t): done 70 out of 315 progress: 22.2%
ccsd(t): done 71 out of 315 progress: 22.5%
ccsd(t): done 72 out of 315 progress: 22.9%
ccsd(t): done 73 out of 315 progress: 23.2%
ccsd(t): done 74 out of 315 progress: 23.5%
ccsd(t): done 75 out of 315 progress: 23.8%
ccsd(t): done 76 out of 315 progress: 24.1%
ccsd(t): done 77 out of 315 progress: 24.4%
ccsd(t): done 78 out of 315 progress: 24.8%
ccsd(t): done 79 out of 315 progress: 25.1%
ccsd(t): done 80 out of 315 progress: 25.4%
ccsd(t): done 81 out of 315 progress: 25.7%
ccsd(t): done 82 out of 315 progress: 26.0%
ccsd(t): done 83 out of 315 progress: 26.3%
ccsd(t): done 84 out of 315 progress: 26.7%
ccsd(t): done 85 out of 315 progress: 27.0%
ccsd(t): done 86 out of 315 progress: 27.3%
ccsd(t): done 87 out of 315 progress: 27.6%
ccsd(t): done 88 out of 315 progress: 27.9%
ccsd(t): done 89 out of 315 progress: 28.3%
ccsd(t): done 90 out of 315 progress: 28.6%
ccsd(t): done 91 out of 315 progress: 28.9%
ccsd(t): done 92 out of 315 progress: 29.2%
ccsd(t): done 93 out of 315 progress: 29.5%
ccsd(t): done 94 out of 315 progress: 29.8%
ccsd(t): done 95 out of 315 progress: 30.2%
ccsd(t): done 96 out of 315 progress: 30.5%
ccsd(t): done 97 out of 315 progress: 30.8%
ccsd(t): done 98 out of 315 progress: 31.1%
ccsd(t): done 99 out of 315 progress: 31.4%
ccsd(t): done 100 out of 315 progress: 31.7%
ccsd(t): done 101 out of 315 progress: 32.1%
ccsd(t): done 102 out of 315 progress: 32.4%
ccsd(t): done 103 out of 315 progress: 32.7%
ccsd(t): done 104 out of 315 progress: 33.0%
ccsd(t): done 105 out of 315 progress: 33.3%
ccsd(t): done 106 out of 315 progress: 33.7%
ccsd(t): done 107 out of 315 progress: 34.0%
ccsd(t): done 108 out of 315 progress: 34.3%
ccsd(t): done 109 out of 315 progress: 34.6%
ccsd(t): done 110 out of 315 progress: 34.9%
ccsd(t): done 111 out of 315 progress: 35.2%
ccsd(t): done 112 out of 315 progress: 35.6%
ccsd(t): done 113 out of 315 progress: 35.9%
ccsd(t): done 114 out of 315 progress: 36.2%
ccsd(t): done 115 out of 315 progress: 36.5%
ccsd(t): done 116 out of 315 progress: 36.8%
ccsd(t): done 117 out of 315 progress: 37.1%
ccsd(t): done 118 out of 315 progress: 37.5%
ccsd(t): done 119 out of 315 progress: 37.8%
ccsd(t): done 120 out of 315 progress: 38.1%
ccsd(t): done 121 out of 315 progress: 38.4%
ccsd(t): done 122 out of 315 progress: 38.7%
ccsd(t): done 123 out of 315 progress: 39.0%
ccsd(t): done 124 out of 315 progress: 39.4%
ccsd(t): done 125 out of 315 progress: 39.7%
ccsd(t): done 126 out of 315 progress: 40.0%
ccsd(t): done 127 out of 315 progress: 40.3%
ccsd(t): done 128 out of 315 progress: 40.6%
ccsd(t): done 129 out of 315 progress: 41.0%
ccsd(t): done 130 out of 315 progress: 41.3%
ccsd(t): done 131 out of 315 progress: 41.6%
ccsd(t): done 132 out of 315 progress: 41.9%
ccsd(t): done 133 out of 315 progress: 42.2%
ccsd(t): done 134 out of 315 progress: 42.5%
ccsd(t): done 135 out of 315 progress: 42.9%
ccsd(t): done 136 out of 315 progress: 43.2%
ccsd(t): done 137 out of 315 progress: 43.5%
ccsd(t): done 138 out of 315 progress: 43.8%
ccsd(t): done 139 out of 315 progress: 44.1%
ccsd(t): done 140 out of 315 progress: 44.4%
ccsd(t): done 141 out of 315 progress: 44.8%
ccsd(t): done 142 out of 315 progress: 45.1%
ccsd(t): done 143 out of 315 progress: 45.4%
ccsd(t): done 144 out of 315 progress: 45.7%
ccsd(t): done 145 out of 315 progress: 46.0%
ccsd(t): done 146 out of 315 progress: 46.3%
ccsd(t): done 147 out of 315 progress: 46.7%
ccsd(t): done 148 out of 315 progress: 47.0%
ccsd(t): done 149 out of 315 progress: 47.3%
ccsd(t): done 150 out of 315 progress: 47.6%
ccsd(t): done 151 out of 315 progress: 47.9%
ccsd(t): done 152 out of 315 progress: 48.3%
ccsd(t): done 153 out of 315 progress: 48.6%
ccsd(t): done 154 out of 315 progress: 48.9%
ccsd(t): done 155 out of 315 progress: 49.2%
ccsd(t): done 156 out of 315 progress: 49.5%
ccsd(t): done 157 out of 315 progress: 49.8%
ccsd(t): done 158 out of 315 progress: 50.2%
ccsd(t): done 159 out of 315 progress: 50.5%
ccsd(t): done 160 out of 315 progress: 50.8%
ccsd(t): done 161 out of 315 progress: 51.1%
ccsd(t): done 162 out of 315 progress: 51.4%
ccsd(t): done 163 out of 315 progress: 51.7%
ccsd(t): done 164 out of 315 progress: 52.1%
ccsd(t): done 165 out of 315 progress: 52.4%
ccsd(t): done 166 out of 315 progress: 52.7%
ccsd(t): done 167 out of 315 progress: 53.0%
ccsd(t): done 168 out of 315 progress: 53.3%
ccsd(t): done 169 out of 315 progress: 53.7%
ccsd(t): done 170 out of 315 progress: 54.0%
ccsd(t): done 171 out of 315 progress: 54.3%
ccsd(t): done 172 out of 315 progress: 54.6%
ccsd(t): done 173 out of 315 progress: 54.9%
ccsd(t): done 174 out of 315 progress: 55.2%
ccsd(t): done 175 out of 315 progress: 55.6%
ccsd(t): done 176 out of 315 progress: 55.9%
ccsd(t): done 177 out of 315 progress: 56.2%
ccsd(t): done 178 out of 315 progress: 56.5%
ccsd(t): done 179 out of 315 progress: 56.8%
ccsd(t): done 180 out of 315 progress: 57.1%
ccsd(t): done 181 out of 315 progress: 57.5%
ccsd(t): done 182 out of 315 progress: 57.8%
ccsd(t): done 183 out of 315 progress: 58.1%
ccsd(t): done 184 out of 315 progress: 58.4%
ccsd(t): done 185 out of 315 progress: 58.7%
ccsd(t): done 186 out of 315 progress: 59.0%
ccsd(t): done 187 out of 315 progress: 59.4%
ccsd(t): done 188 out of 315 progress: 59.7%
ccsd(t): done 189 out of 315 progress: 60.0%
ccsd(t): done 190 out of 315 progress: 60.3%
ccsd(t): done 191 out of 315 progress: 60.6%
ccsd(t): done 192 out of 315 progress: 61.0%
ccsd(t): done 193 out of 315 progress: 61.3%
ccsd(t): done 194 out of 315 progress: 61.6%
ccsd(t): done 195 out of 315 progress: 61.9%
ccsd(t): done 196 out of 315 progress: 62.2%
ccsd(t): done 197 out of 315 progress: 62.5%
ccsd(t): done 198 out of 315 progress: 62.9%
ccsd(t): done 199 out of 315 progress: 63.2%
ccsd(t): done 200 out of 315 progress: 63.5%
ccsd(t): done 201 out of 315 progress: 63.8%
ccsd(t): done 202 out of 315 progress: 64.1%
ccsd(t): done 203 out of 315 progress: 64.4%
ccsd(t): done 204 out of 315 progress: 64.8%
ccsd(t): done 205 out of 315 progress: 65.1%
ccsd(t): done 206 out of 315 progress: 65.4%
ccsd(t): done 207 out of 315 progress: 65.7%
ccsd(t): done 208 out of 315 progress: 66.0%
ccsd(t): done 209 out of 315 progress: 66.3%
ccsd(t): done 210 out of 315 progress: 66.7%
ccsd(t): done 211 out of 315 progress: 67.0%
ccsd(t): done 212 out of 315 progress: 67.3%
ccsd(t): done 213 out of 315 progress: 67.6%
ccsd(t): done 214 out of 315 progress: 67.9%
ccsd(t): done 215 out of 315 progress: 68.3%
ccsd(t): done 216 out of 315 progress: 68.6%
ccsd(t): done 217 out of 315 progress: 68.9%
ccsd(t): done 218 out of 315 progress: 69.2%
ccsd(t): done 219 out of 315 progress: 69.5%
ccsd(t): done 220 out of 315 progress: 69.8%
ccsd(t): done 221 out of 315 progress: 70.2%
ccsd(t): done 222 out of 315 progress: 70.5%
ccsd(t): done 223 out of 315 progress: 70.8%
ccsd(t): done 224 out of 315 progress: 71.1%
ccsd(t): done 225 out of 315 progress: 71.4%
ccsd(t): done 226 out of 315 progress: 71.7%
ccsd(t): done 227 out of 315 progress: 72.1%
ccsd(t): done 228 out of 315 progress: 72.4%
ccsd(t): done 229 out of 315 progress: 72.7%
ccsd(t): done 230 out of 315 progress: 73.0%
ccsd(t): done 231 out of 315 progress: 73.3%
ccsd(t): done 232 out of 315 progress: 73.7%
ccsd(t): done 233 out of 315 progress: 74.0%
ccsd(t): done 234 out of 315 progress: 74.3%
ccsd(t): done 235 out of 315 progress: 74.6%
ccsd(t): done 236 out of 315 progress: 74.9%
ccsd(t): done 237 out of 315 progress: 75.2%
ccsd(t): done 238 out of 315 progress: 75.6%
ccsd(t): done 239 out of 315 progress: 75.9%
ccsd(t): done 240 out of 315 progress: 76.2%
ccsd(t): done 241 out of 315 progress: 76.5%
ccsd(t): done 242 out of 315 progress: 76.8%
ccsd(t): done 243 out of 315 progress: 77.1%
ccsd(t): done 244 out of 315 progress: 77.5%
ccsd(t): done 245 out of 315 progress: 77.8%
ccsd(t): done 246 out of 315 progress: 78.1%
ccsd(t): done 247 out of 315 progress: 78.4%
ccsd(t): done 248 out of 315 progress: 78.7%
ccsd(t): done 249 out of 315 progress: 79.0%
ccsd(t): done 250 out of 315 progress: 79.4%
ccsd(t): done 251 out of 315 progress: 79.7%
ccsd(t): done 252 out of 315 progress: 80.0%
ccsd(t): done 253 out of 315 progress: 80.3%
ccsd(t): done 254 out of 315 progress: 80.6%
ccsd(t): done 255 out of 315 progress: 81.0%
ccsd(t): done 256 out of 315 progress: 81.3%
ccsd(t): done 257 out of 315 progress: 81.6%
ccsd(t): done 258 out of 315 progress: 81.9%
ccsd(t): done 259 out of 315 progress: 82.2%
ccsd(t): done 260 out of 315 progress: 82.5%
ccsd(t): done 261 out of 315 progress: 82.9%
ccsd(t): done 262 out of 315 progress: 83.2%
ccsd(t): done 263 out of 315 progress: 83.5%
ccsd(t): done 264 out of 315 progress: 83.8%
ccsd(t): done 265 out of 315 progress: 84.1%
ccsd(t): done 266 out of 315 progress: 84.4%
ccsd(t): done 267 out of 315 progress: 84.8%
ccsd(t): done 268 out of 315 progress: 85.1%
ccsd(t): done 269 out of 315 progress: 85.4%
ccsd(t): done 270 out of 315 progress: 85.7%
ccsd(t): done 271 out of 315 progress: 86.0%
ccsd(t): done 272 out of 315 progress: 86.3%
ccsd(t): done 273 out of 315 progress: 86.7%
ccsd(t): done 274 out of 315 progress: 87.0%
ccsd(t): done 275 out of 315 progress: 87.3%
ccsd(t): done 276 out of 315 progress: 87.6%
ccsd(t): done 277 out of 315 progress: 87.9%
ccsd(t): done 278 out of 315 progress: 88.3%
ccsd(t): done 279 out of 315 progress: 88.6%
ccsd(t): done 280 out of 315 progress: 88.9%
ccsd(t): done 281 out of 315 progress: 89.2%
ccsd(t): done 282 out of 315 progress: 89.5%
ccsd(t): done 283 out of 315 progress: 89.8%
ccsd(t): done 284 out of 315 progress: 90.2%
ccsd(t): done 285 out of 315 progress: 90.5%
ccsd(t): done 286 out of 315 progress: 90.8%
ccsd(t): done 287 out of 315 progress: 91.1%
ccsd(t): done 288 out of 315 progress: 91.4%
ccsd(t): done 289 out of 315 progress: 91.7%
ccsd(t): done 290 out of 315 progress: 92.1%
ccsd(t): done 291 out of 315 progress: 92.4%
ccsd(t): done 292 out of 315 progress: 92.7%
ccsd(t): done 293 out of 315 progress: 93.0%
ccsd(t): done 294 out of 315 progress: 93.3%
ccsd(t): done 295 out of 315 progress: 93.7%
ccsd(t): done 296 out of 315 progress: 94.0%
ccsd(t): done 297 out of 315 progress: 94.3%
ccsd(t): done 298 out of 315 progress: 94.6%
ccsd(t): done 299 out of 315 progress: 94.9%
ccsd(t): done 300 out of 315 progress: 95.2%
ccsd(t): done 301 out of 315 progress: 95.6%
ccsd(t): done 302 out of 315 progress: 95.9%
ccsd(t): done 303 out of 315 progress: 96.2%
ccsd(t): done 304 out of 315 progress: 96.5%
ccsd(t): done 305 out of 315 progress: 96.8%
ccsd(t): done 306 out of 315 progress: 97.1%
ccsd(t): done 307 out of 315 progress: 97.5%
ccsd(t): done 308 out of 315 progress: 97.8%
ccsd(t): done 309 out of 315 progress: 98.1%
ccsd(t): done 310 out of 315 progress: 98.4%
ccsd(t): done 311 out of 315 progress: 98.7%
ccsd(t): done 312 out of 315 progress: 99.0%
ccsd(t): done 313 out of 315 progress: 99.4%
ccsd(t): done 314 out of 315 progress: 99.7%
ccsd(t): done 315 out of 315 progress: 100.0%
Time for integral evaluation pass 1 32.73
Time for triples evaluation pass 1 1203.27
pseudo-e(mp4) -0.87554093604927E-01
pseudo-e(mp5) 0.55062545518144E-02
e(t) -0.82047839053112E-01
--------------
CCSD(T) Energy
--------------
Reference energy: -776.403700353550335
CCSD corr. energy: -2.158359296782120
T(CCSD) corr. energy: -0.087554093604927
Total CCSD+T(CCSD) energy: -778.649613743937380
CCSD corr. energy: -2.158359296782120
(T) corr. energy: -0.082047839053112
Total CCSD(T) energy: -778.644107489385533
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
aoccsd 1 0.63 0.63 0.63 0.63 0.00
iterdrv 1 96.61 96.55 96.59 96.67 0.00
pampt 14 62.55 62.55 62.55 62.56 0.00
t2pm 14 3.88 3.88 3.88 3.88 0.00
sxy 14 22.48 3.35 28.10 66.77 0.00
ints 11291798 91.61 82.27 89.53 100.17 0.00
t2eri 1246 281.48 249.19 277.90 294.87 0.00
idx2 1246 57.25 53.99 57.42 60.96 0.00
idx34 14 1.47 1.31 1.38 1.52 0.00
ht2pm 14 5.20 5.20 5.20 5.20 0.00
itm 14 108.12 108.12 108.13 108.13 0.00
pdiis 14 0.35 0.30 0.38 0.42 0.00
triples 1 7.95 7.94 7.95 7.95 0.00
rdtrpo 1 0.24 0.24 0.24 0.24 0.00
trpmos 1 32.73 32.73 32.73 32.73 0.00
trpdrv 1 33.76 26.02 33.33 40.99 0.00
dovvv 102102 902.42 848.76 884.41 921.67 0.00
doooo 102102 108.41 101.43 104.96 109.16 0.00
tengy 99099 158.31 146.89 180.17 216.67 0.00
Total 1975.47 1975.04 1975.48 1975.60 0.00
Task times cpu: 1854.1s wall: 2001.5s
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 16 41
current total bytes 0 0
maximum total bytes 80104 908368072
maximum total K-bytes 81 908369
maximum total M-bytes 1 909
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, A. Woods,
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, E. 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: 1854.5s wall: 2005.4s
SLURM_JOB_ID: 84550
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
----- ------------ --------- ------- -------- ------------------------------
84550 eric.bylaska bsc120c 1 2027 67.567
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
##################### end nwoutput #######################
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Link to EMSL Arrows API
More information about EMSL Arrows
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.